Gaussian 09 GINC-KIMIK2032 CBGUSER 000290084 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2109999999998 0 1 AuxInfo=1/0/N:25,24,22,23,12,20,10,18,13,11,19,16,21,15,9,6,8,7,17,14,4,5,3,1,2/E:(3,4)(24,25)/CRV:6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.3,21.1/rA:51OOOO1OCCCC3CCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s8;s10;s9s11;s1s2s8;s9;s12s15;s3s4s7;s15;s16;s18;s5s19s20;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29002.inp" -scrdir="/scratch/" chk=000290084.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290084 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 14 22 14 23 17 24 17 21 25 7 9 10 26 8 17 27 11 14 28 13 15 12 29 30 13 31 32 16 33 34 35 36 16 18 19 20 37 21 38 21 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4252 1.4426 1.4315 1.4437 1.379 1.4519 1.2087 1.377 1.4479 1.5476 1.5151 1.5416 1.1235 1.5448 1.5192 1.1248 1.5378 1.5459 1.1207 1.3438 1.4768 1.5301 1.1074 1.1076 1.4956 1.1104 1.1147 1.5032 1.1135 1.1099 1.0907 1.1081 1.4183 1.4042 1.3957 1.3963 1.0928 1.4069 1.0874 1.3995 1.0832 1.0954 1.0924 1.096 1.0956 1.0974 1.0929 1.0946 1.0942 1.0951 1.0937 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 14 14 17 21 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 14 6 6 13 6 6 6 12 12 29 8 8 8 13 13 31 10 10 10 16 16 33 9 9 11 1 1 1 2 2 8 9 9 16 12 12 15 3 3 4 15 15 20 16 16 21 18 18 21 5 5 19 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 5 5 5 49 49 50 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 9 10 26 10 26 26 8 17 27 17 27 27 11 14 28 14 28 28 13 15 15 12 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 35 2 8 36 8 36 36 16 18 18 15 19 19 4 7 7 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.6118 115.2478 116.9138 117.8637 112.4141 109.9142 108.5373 109.3443 107.8606 108.6792 113.0911 109.5318 108.6756 110.8192 106.6365 107.899 109.069 112.0665 108.0064 110.2916 109.5928 107.7578 122.1456 115.428 122.4238 110.3849 110.311 110.0076 109.6161 109.9129 106.5344 113.5933 109.6499 109.0757 109.1478 109.1278 105.9636 113.077 109.8021 109.5292 108.3487 110.428 105.3619 124.5797 121.4876 113.9325 107.9406 114.0887 102.1073 104.0753 113.9476 114.816 120.9725 120.3969 118.6301 121.5271 118.1438 120.3064 121.881 108.0286 129.9803 122.0014 119.5088 118.4894 119.2976 121.6478 119.0544 118.0957 120.0447 121.8594 112.7037 125.6391 121.6568 102.6973 109.7942 110.299 111.3418 111.1712 111.2255 102.9836 108.6274 110.8562 110.6329 111.0598 112.2725 108.3293 102.893 110.3682 111.9871 110.8334 112.096 110.3285 110.319 101.7903 111.9528 111.0104 111.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 14 14 14 23 23 23 14 14 14 24 24 17 17 17 25 25 21 21 21 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 7 9 9 9 26 26 26 6 6 6 17 17 17 27 27 27 6 6 8 8 27 27 7 7 7 14 14 14 28 28 28 7 7 7 11 11 11 28 28 28 6 6 15 15 6 6 13 13 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 10 10 33 33 34 34 9 9 18 18 9 9 16 16 12 12 15 15 15 15 37 37 16 16 38 38 18 18 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 22 22 22 14 14 14 23 23 23 17 17 24 24 24 21 21 25 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 8 36 40 41 42 1 8 36 43 44 45 4 7 46 47 48 19 20 49 50 51 8 17 27 8 17 27 8 17 27 13 15 13 15 13 15 12 29 30 12 29 30 12 29 30 11 14 28 11 14 28 11 14 28 3 4 3 4 3 4 13 31 32 13 31 32 13 31 32 1 2 36 1 2 36 1 2 36 11 35 11 35 16 18 16 18 16 33 34 16 33 34 16 33 34 9 35 9 35 9 35 15 19 15 19 15 19 12 19 12 19 20 37 20 37 21 38 21 38 21 39 21 39 5 20 5 20 5 19 5 19 48.4247 -66.7111 168.8096 -165.54 75.9331 -46.9809 85.951 -152.4839 -26.6945 -167.6394 75.0166 -48.7925 -7.024 176.4336 -75.6138 165.6719 45.896 179.8009 0.0415 62.0419 -62.1739 179.9415 41.7478 165.8875 -76.4582 163.7888 -72.0715 45.5828 -77.4763 46.6633 164.3176 -11.6628 168.9089 -134.0265 46.5451 107.9558 -71.4725 174.5045 53.2106 -64.0297 -61.6472 177.0588 59.8186 55.857 -65.437 177.3228 -58.0847 64.3315 -177.1257 178.4826 -59.1012 59.4416 61.3021 -176.2816 -57.7388 154.0805 -22.0873 -80.4619 103.3703 35.9414 -140.2265 43.9978 -78.4143 165.9609 -79.4795 158.1084 42.4835 162.0459 39.6338 -75.991 -166.9302 75.6857 -49.5522 -45.212 -162.596 72.166 74.38 -43.0041 -168.242 -1.2559 178.8891 178.1325 -1.7226 -17.705 162.0378 162.8684 -17.3888 47.2758 -73.8618 170.8949 168.9817 47.8441 -67.3992 -74.2461 164.6162 49.3729 -15.9664 163.8984 106.7228 -73.4125 -137.9004 41.9643 -18.1638 163.5621 103.7925 -74.4816 -141.2867 40.4392 2.7479 -179.0149 -176.9994 1.2378 179.2125 -1.0266 -1.0388 178.7221 177.737 -2.08 -0.559 179.6241 0.1478 -179.9892 -179.6155 0.2476 179.8669 -0.3628 -0.3113 179.4589 -179.6916 0.5692 0.4479 -179.2912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17309 LenP2D= 53521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.64D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00317 0.00514 0.00594 0.00727 0.00893 0.01014 0.01058 0.01079 0.01092 0.01162 0.01350 0.01418 0.01502 0.01640 0.01720 0.01756 0.01995 0.02022 0.02041 0.02059 0.02078 0.02086 0.02107 0.02117 0.02937 0.03217 0.03460 0.03636 0.04135 0.04185 0.04436 0.04512 0.04727 0.04934 0.05091 0.05482 0.05658 0.05768 0.05995 0.06285 0.06351 0.07019 0.07862 0.08019 0.09453 0.09502 0.09510 0.09686 0.09911 0.09971 0.10134 0.10186 0.10571 0.10592 0.10619 0.10635 0.11352 0.12276 0.15095 0.15787 0.15893 0.15949 0.15973 0.15994 0.15996 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16047 0.16075 0.16181 0.16256 0.16564 0.18055 0.19311 0.19637 0.21718 0.22192 0.22419 0.22659 0.23168 0.24133 0.24455 0.24746 0.24942 0.24993 0.25012 0.25228 0.25639 0.26540 0.27019 0.27599 0.28094 0.28502 0.28988 0.29454 0.30544 0.31071 0.31233 0.31539 0.31600 0.32124 0.32225 0.32282 0.32563 0.32608 0.32824 0.32847 0.32864 0.33644 0.33852 0.33927 0.34156 0.34187 0.34213 0.34255 0.34267 0.34304 0.34331 0.34391 0.34425 0.34483 0.34517 0.34666 0.35014 0.35127 0.35827 0.37969 0.38517 0.39066 0.39178 0.39756 0.41046 0.41422 0.42506 0.43986 0.45037 0.45498 0.47220 0.49135 0.51179 0.53855 0.92918 RFO step: Lambda=-1.88761212D-07. 1 2 3 0.00152402 0.00000188 0.00000000 0.00000099 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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-0.00075 -0.00067 -0.00060 -0.00085 -0.00077 0.00123 0.00142 0.00116 0.00152 0.00171 0.00145 0.00164 0.00183 0.00157 -0.00009 -0.00017 0.00005 -0.00002 0.00034 0.00046 0.00020 0.00032 0.00075 0.00083 0.00076 0.00052 0.00060 0.00053 0.00069 0.00077 0.00069 0.00019 0.00027 0.00047 0.00054 0.00032 0.00039 -0.00063 -0.00068 -0.00082 -0.00087 -0.00070 -0.00075 0.00004 0.00008 -0.00008 -0.00003 -0.00004 -0.00003 0.00007 0.00009 -0.00002 0.00008 -0.00007 0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00008 0.00012 -0.00002 0.00003 -0.00003 -0.00008 -0.00009 -0.00013 2.77227 2.78231 2.74822 2.77851 2.64348 2.79510 2.36613 2.65603 2.76642 2.92559 2.89210 2.93714 2.09956 2.95385 2.88839 2.09929 2.92102 2.91825 2.08862 2.58410 2.81925 2.90982 2.08648 2.09524 2.86329 2.09964 2.09329 2.88223 2.09783 2.09095 2.07497 2.09289 2.70792 2.68548 2.66372 2.66119 2.06996 2.66988 2.07052 2.67901 2.06736 2.08105 2.09461 2.08959 2.08000 2.09409 2.09012 2.08475 2.07750 2.08465 2.09321 2.09325 2.07873 2.00046 1.97995 2.01303 2.04916 1.96481 1.94311 1.89151 1.88855 1.91385 1.85903 1.97509 1.94156 1.89338 1.95651 1.83730 1.85151 1.89004 1.96093 1.87973 1.93415 1.91944 1.87877 2.12144 2.02046 2.14056 1.92444 1.91424 1.90029 1.91250 1.92365 1.88831 1.96541 1.90963 1.90755 1.91992 1.90577 1.85207 1.97055 1.89398 1.92938 1.89761 1.91531 1.85287 2.17466 2.08763 2.02090 1.93948 1.98506 1.78472 1.86298 1.93729 1.95591 2.10835 2.12041 2.05421 2.11289 2.07722 2.09301 2.14034 1.92026 2.22159 2.13880 2.08099 2.06301 2.11657 2.10253 2.06409 2.07500 2.08816 2.11991 2.01748 2.17730 2.08837 1.83986 1.94903 1.93590 1.90560 1.92163 1.91064 1.85035 1.93067 1.93414 1.91009 1.92513 1.91266 1.91252 1.83201 1.93083 1.93980 1.90697 1.94082 1.94434 1.94410 1.83536 1.91086 1.91411 1.91369 1.04836 -1.05437 3.11646 -2.89134 1.32455 -0.81181 1.25835 -2.85139 -0.71533 -3.12611 1.08793 -1.03707 -0.13317 3.05307 -1.07208 3.12668 1.03158 3.13920 0.00734 1.06253 -1.07665 3.13485 0.70548 2.92651 -1.32655 2.82972 -1.23243 0.79769 -1.41446 0.80657 2.83670 -0.11937 2.98215 -2.27429 0.82724 1.98781 -1.19385 3.00820 0.90063 -1.16253 -1.10702 3.06859 1.00543 0.94949 -1.15808 3.06194 -1.05850 1.08353 -3.13357 3.01153 -1.12963 0.93646 1.00640 -3.13476 -1.06867 2.98629 -0.10804 -1.06578 2.12307 0.93065 -2.16368 0.81198 -1.32885 2.93326 -1.34624 2.79612 0.77504 2.86176 0.72093 -1.30014 -3.06317 1.07477 -1.04957 -0.94621 -3.09146 1.06739 1.15336 -0.99188 -3.11622 -0.10293 3.03772 3.08152 -0.06101 -0.29919 2.81929 2.80186 -0.36285 0.84857 -1.25629 3.00160 2.95718 0.85232 -1.17297 -1.24987 2.92845 0.90316 -0.27006 2.87245 1.86499 -1.27569 -2.39235 0.75015 -0.30556 2.84888 1.79723 -1.33152 -2.46637 0.68807 0.02038 -3.13417 -3.09895 0.02968 3.13523 -0.03662 -0.02879 3.08255 3.11665 -0.02392 -0.01224 3.13037 0.00951 3.13518 -3.10213 0.02354 -3.14010 -0.00771 0.00049 3.13288 3.14068 0.00919 0.01531 -3.11618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000016 0.009072 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.884054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 14 22 14 23 17 24 17 21 25 7 9 10 26 8 17 27 11 14 28 13 15 12 29 30 13 31 32 16 33 34 35 36 16 18 19 20 37 21 38 21 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4669 1.4722 1.4543 1.4703 1.399 1.479 1.2521 1.4055 1.464 1.5482 1.5305 1.5542 1.111 1.5629 1.5286 1.1109 1.5458 1.5444 1.1053 1.3675 1.4919 1.5398 1.1041 1.1088 1.5153 1.1111 1.1077 1.5252 1.1101 1.1065 1.098 1.1075 1.433 1.4211 1.4096 1.4083 1.0954 1.4129 1.0957 1.4177 1.094 1.1013 1.1085 1.1058 1.1007 1.1082 1.1061 1.1032 1.0994 1.1032 1.1077 1.1077 1.1 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 14 14 17 21 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 14 6 6 13 6 6 6 12 12 29 8 8 8 13 13 31 10 10 10 16 16 33 9 9 11 1 1 1 2 2 8 9 9 16 12 12 15 3 3 4 15 15 20 16 16 21 18 18 21 5 5 19 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 5 5 5 49 49 50 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 9 10 26 10 26 26 8 17 27 17 27 27 11 14 28 14 28 28 13 15 15 12 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 35 2 8 36 8 36 36 16 18 18 15 19 19 4 7 7 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.6146 113.436 115.3246 117.3998 112.5636 111.3332 108.3766 108.2093 109.6502 106.5278 113.1636 111.2301 108.4805 112.1247 105.2768 106.0669 108.2828 112.3631 107.7132 110.8006 109.9768 107.6495 121.5533 115.7626 122.6425 110.2782 109.6822 108.8697 109.5741 110.2127 108.189 112.6024 109.4078 109.2989 109.9994 109.2016 106.1206 112.9136 108.5238 110.5373 108.7202 109.7379 106.1586 124.5928 119.6112 115.796 111.1398 113.7234 102.2728 106.739 110.9935 112.0528 120.7991 121.4868 117.7013 121.0602 119.0189 119.9168 122.6363 110.015 127.2917 122.541 119.2321 118.205 121.2745 120.4695 118.256 118.8912 119.6432 121.459 115.5972 124.7489 119.6515 105.431 111.6739 110.9269 109.1772 110.0974 109.4569 106.015 110.622 110.8263 109.4467 110.3041 109.5708 109.5871 104.9683 110.6316 111.1395 109.2545 111.1982 111.4032 111.3893 105.1586 109.4822 109.6715 109.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 14 14 14 23 23 23 14 14 14 24 24 17 17 17 25 25 21 21 21 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 7 9 9 9 26 26 26 6 6 6 17 17 17 27 27 27 6 6 8 8 27 27 7 7 7 14 14 14 28 28 28 7 7 7 11 11 11 28 28 28 6 6 15 15 6 6 13 13 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 10 10 33 33 34 34 9 9 18 18 9 9 16 16 12 12 15 15 15 15 37 37 16 16 38 38 18 18 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 14 14 14 22 22 22 14 14 14 23 23 23 17 17 24 24 24 21 21 25 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 8 36 40 41 42 1 8 36 43 44 45 4 7 46 47 48 19 20 49 50 51 8 17 27 8 17 27 8 17 27 13 15 13 15 13 15 12 29 30 12 29 30 12 29 30 11 14 28 11 14 28 11 14 28 3 4 3 4 3 4 13 31 32 13 31 32 13 31 32 1 2 36 1 2 36 1 2 36 11 35 11 35 16 18 16 18 16 33 34 16 33 34 16 33 34 9 35 9 35 9 35 15 19 15 19 15 19 12 19 12 19 20 37 20 37 21 38 21 38 21 39 21 39 5 20 5 20 5 19 5 60.0482 -60.4306 178.5515 -165.5325 76.017 -46.3762 71.9822 -163.4953 -41.127 -179.0592 62.3795 -59.3608 -7.6054 174.9573 -61.5551 179.0143 58.9741 179.8625 0.4229 60.8727 -61.6911 179.6094 40.444 167.722 -75.9896 162.1502 -70.5718 45.7165 -81.006 46.2719 162.5603 -6.8449 170.867 -130.3082 47.4037 113.8772 -68.4109 172.3937 51.6308 -66.5729 -63.4031 175.8339 57.6302 54.4288 -66.3341 175.4622 -60.6804 62.0262 -179.5772 172.5129 -64.7805 53.6161 57.6312 -179.6622 -61.2656 171.1549 -6.1324 -61.0036 121.7091 53.3948 -123.8925 46.5467 -76.0996 168.0971 -77.1052 160.2486 44.4452 164.0011 41.3548 -74.4486 -175.5769 61.4986 -60.2021 -54.3011 -177.2255 61.0738 65.989 -56.9355 -178.6362 -5.892 174.0582 176.5553 -3.4945 -17.1615 161.5072 160.523 -20.8083 48.5765 -72.0278 171.9356 169.4041 48.7998 -67.2367 -71.6519 167.7438 51.7073 -15.4842 164.5638 106.8293 -73.1227 -137.0898 42.9582 -17.4714 163.2675 103.0208 -76.2403 -141.2721 39.4668 1.1656 -179.5799 -177.5522 1.7024 179.6378 -2.0964 -1.6538 176.612 178.572 -1.375 -0.6977 179.3553 0.5459 179.6304 -177.7368 1.3476 -179.919 -0.4488 0.0291 179.4993 179.9493 0.5308 0.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 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0.01960 0.02129 0.04138 -0.01117 0.10908 0.00352 -0.06895 0.07728 0.04712 0.02876 0.01142 -0.01748 -0.03865 0.02963 -0.01405 -0.03768 -0.02116 -0.03122 -0.02936 0.00531 -0.00677 -0.03307 0.07338 0.02527 0.02133 0.02330 -0.00060 0.00092 -0.00064 -0.00111 0.00026 0.00253 -0.00058 0.00043 -0.00913 -0.00201 0.00176 0.02302 -0.15122 0.03446 -0.02284 -0.00245 0.04641 -0.33017 -0.31356 -0.11725 -0.32184 -0.43471 0.08490 0.15623 0.17899 0.01380 -0.10647 -0.18759 0.49514 0.47024 0.66974 0.08131 0.93425 -0.05378 -0.51613 -0.60640 0.31827 -0.23684 -0.28264 -0.18525 -0.31122 0.12028 0.31927 0.18340 -0.02478 0.04792 -0.70050 0.24409 0.22893 -0.09370 0.00534 -0.03065 0.00236 -0.03182 0.25205 -0.00135 -0.02042 -0.03361 -0.29381 0.14902 -0.13154 0.37739 -0.07065 -0.35744 -0.55492 -0.12057 0.26914 -0.05071 -0.30807 0.18554 0.54248 0.01077 0.23785 -0.37787 0.51777 -0.47098 0.30749 0.33840 -0.20158 0.23994 -0.06919 0.00823 0.48400 -0.49574 -0.82648 0.16352 -0.17426 -0.56895 0.62869 -0.52593 -0.01399 -0.02577 0.44810 -0.00326 -0.03545 -0.21375 -0.68035 -0.16364 -0.69537 0.04004 -0.08395 0.21635 0.11358 -0.07832 -0.03285 -0.11901 0.13859 -0.25375 -0.08160 0.28295 -0.19142 -0.34132 0.28891 0.24176 -0.32305 -0.16220 -0.09072 0.14118 -0.07735 0.39818 0.04732 -0.01902 -0.01184 0.30442 -0.21129 -0.03803 0.15573 -0.06180 -0.04875 0.50515 -0.06675 0.21139 -0.16932 -0.19843 0.78530 -1.13451 0.58285 -0.39337 -0.14982 -0.07459 0.08554 0.08075 -0.26370 0.25641 -0.13274 0.05524 0.13270 -0.11015 0.01614 0.09297 0.09873 0.35221 -0.86409 -0.10295 -0.05176 0.47743 0.04036 -0.87105 -1.13442 -0.94774 0.10064 0.56995 0.06542 0.09544 -1.15177 -0.24003 -0.12993 0.39645 0.03264 0.12955 -0.98171 0.42931 -0.93855 -0.26613 -0.23582 0.05206 0.60421 -0.58869 0.02266 0.10628 -0.39247 0.21396 -0.14931 0.04813 0.00657 -0.17832 -0.05584 0.01362 -0.02986 -0.25652 0.04130 -0.02543 -0.01249 -0.00990 0.03823 -0.12053 0.00598 -0.01375 0.00229 0.01187 -0.00791 0.00790 0.02110 -0.01073 -0.00938 -0.00480 -0.01080 0.00168 0.01901 -0.06769 0.02667 0.04211 0.00108 -0.00196 -0.00461 -0.00218 -0.00320 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.6247 0.9927 0.7262 1.3795 -121.7003 -141.2419 -148.2119 10.2787 -0.6575 0.2658 15.3510 -4.1905 -11.1605 10.2787 -0.6575 0.2658 75.8581 -31.0866 -4.9556 4.3874 52.1829 -16.3374 -8.1514 3.6672 19.5852 1.9181 -8906.7927 -2496.2960 -903.8135 505.4527 -49.0570 -30.4113 2.1927 -14.1892 -27.6728 -1916.5477 -1901.4615 -602.5683 -42.5954 -54.5822 -46.1378 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 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,12,20,10,18,13,11,19,16,21,15,9,6,8,7,17,14,4,5,3,1,2/E:(3,4)(24,25)/CRV:6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.3,21.1/rA:51OOOO1OCCCC3CCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s8;s10;s9s11;s1s2s8;s9;s12s15;s3s4s7;s15;s16;s18;s5s19s20;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4112580 0.1132161 0.0998909 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= 285 286 287 287 287 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17286 LenP2D= 53342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.83D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 286 286 286 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1151.89546345812 -1151.96089287301 -0.065429414888 -1152.20053537466 -0.239642501653 -1151.15185668398 1.048678690682 -1152.19737336411 -1.045516680128 -1152.31401365341 -0.116640289299 -1152.31500968666 -0.000996033253 -1152.31533062355 -0.000320936893 -1152.31539176998 -0.000061146422 -1152.31539907568 -0.000007305705 -1152.31539960945 -0.000000533766 -1152.31540720919 -0.000007599740 -1152.31540638962 0.000000819571 -1152.31540734913 -0.000000959517 -1152.31540737087 -0.000000021739 -1152.31540737205 -0.000000001180 -1152.31540737217 -0.000000000122 -1152.31540737224 -0.000000000060 -1152.31540737 18 1.147926554666e+03 -7.322447089232e+03 2.706653958822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45782040e-01 3.90540901e-01 2.85698759e-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 46 47 48 49 50 51 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018067193 0.018830264 -0.010649142 -0.004492262 -0.014627892 0.006122135 -0.002407504 0.005283154 0.017686421 0.012381606 -0.019682581 -0.064310348 0.011231060 -0.005734477 -0.003526203 -0.006702299 0.001963349 -0.002174361 0.008019206 -0.003598418 0.001961155 -0.001877295 0.007993819 0.005995737 0.007096367 -0.011125973 -0.009361512 -0.001905434 -0.005885350 -0.002741794 -0.008178552 0.006260361 0.006632266 -0.002776836 -0.013216237 -0.002776206 -0.007264912 0.014089992 0.008562296 -0.003295369 -0.006290836 0.008515902 -0.005198179 0.001617548 0.002736102 0.000888019 -0.005072593 -0.002217354 -0.002999829 0.016920582 0.056591790 0.000826130 0.008016036 0.002372325 -0.003768809 0.008291968 0.002528053 -0.000034224 0.004518452 0.001393497 -0.000026092 -0.014296176 -0.002755865 -0.000087020 0.004990572 -0.003633849 -0.006079663 -0.005150087 -0.000436406 -0.003265655 -0.002068421 0.003950633 0.005513045 -0.011963605 -0.003492602 0.000790824 -0.004373384 0.006820142 -0.001668441 0.002454655 -0.010218492 0.006802039 0.001309408 -0.006003072 0.000092686 0.000965409 -0.000785992 -0.000092844 0.002745305 0.000868898 -0.001046923 0.000240894 0.001105611 0.000905717 -0.004510741 0.001086978 -0.001821117 0.000442193 0.002041368 0.000596463 0.001871153 -0.000902579 0.005046333 0.000902080 0.001886723 -0.000346580 -0.005660261 0.001988946 -0.000103255 0.001257766 -0.001064351 0.002268251 -0.003653620 -0.001100084 0.004502856 0.005709573 0.000040358 -0.005645627 0.004702522 0.003284823 -0.005016856 0.001952187 0.010736007 -0.005972169 -0.001153167 0.000945523 -0.002850632 -0.001412777 -0.008422061 0.002330674 -0.003089419 -0.006285290 0.001375036 0.006470562 -0.006553686 -0.005815504 -0.000167359 -0.004559402 -0.006081538 -0.003936236 -0.000793950 -0.000661670 -0.004472576 -0.003758230 0.002648621 0.006502241 0.006321774 0.000705762 0.008488023 -0.003901290 0.005395201 0.006352118 0.000248656 0.064310348 0.009282196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.33448307705 -1152.33450357972 -0.000020502674 -1152.33450260426 0.000000975458 -1152.33452996626 -0.000027361998 -1152.33453283507 -0.000002868812 -1152.33453092335 0.000001911727 -1152.33453548596 -0.000004562612 -1152.33453562239 -0.000000136434 -1152.33453562385 -0.000000001455 -1152.33453562415 -0.000000000301 -1152.33453562416 -0.000000000008 -1152.33453562411 0.000000000047 -1152.33453562 12 1.146709910349e+03 -7.276933477428e+03 2.684675844770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795262 -18.787298 -18.768205 -18.762435 -18.748080 -10.017500 -9.988089 -9.956635 -9.947543 -9.941964 -9.933293 -9.930939 -9.916012 -9.909766 -9.906982 -9.902655 -9.902298 -9.901333 -9.899436 -9.898822 -9.897114 -9.891403 -9.890525 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85943 0.93896 0.89017 1.11139 1.04514 1.29203 0.29486 0.24521 0.44851 1.13231 0.85942 0.93857 0.90211 1.13093 1.28706 1.02645 0.34435 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85933 0.94655 0.90387 1.07080 1.05551 1.28058 0.26582 0.29488 0.45216 1.13238 0.85937 0.94137 0.91853 1.21184 1.22318 0.98098 0.40188 0.42578 0.19227 1.13240 0.85926 0.94972 0.90196 1.00767 1.20994 1.19941 0.18625 0.40982 0.41690 1.13251 0.85915 0.97290 0.86330 1.26289 1.07806 1.04182 0.43440 0.33009 0.27078 1.13233 0.85936 0.94545 0.90088 0.99460 1.13755 1.29647 0.19850 0.33035 0.46998 1.17427 0.81395 0.71410 0.66010 0.85303 0.86738 0.91597 0.04997 0.02905 0.16039 1.17428 0.81390 0.71677 0.66932 0.86914 0.85610 0.91430 0.05655 0.02256 0.11611 1.17430 0.81397 0.71881 0.64254 0.91829 0.84317 0.86551 0.13870 0.01732 0.04288 1.17438 0.81376 0.74862 0.43583 0.88718 0.88067 0.81489 -0.11690 -0.05005 0.07082 1.17428 0.81411 0.71925 0.66014 0.87954 0.88101 0.90174 0.11075 0.16303 0.18804 1.17424 0.81414 0.71800 0.68974 0.86327 0.91672 0.90020 0.06092 0.17544 0.16752 1.17424 0.81414 0.72079 0.66875 0.88376 0.88583 0.91219 0.15822 0.16869 0.20232 1.17437 0.81401 0.73943 0.60236 0.89349 0.88707 0.82027 0.11123 0.16685 0.19993 1.17460 0.81392 0.75909 0.54878 0.85960 0.70903 0.90090 0.16010 0.07528 0.06797 1.17431 0.81375 0.74490 0.50545 0.89766 0.90932 0.80806 -0.02955 -0.14344 0.20774 1.17440 0.81379 0.75332 0.42767 0.91060 0.90001 0.76529 -0.12264 -0.14061 0.17426 1.17468 0.81373 0.80428 0.28159 0.80881 0.80800 0.79701 0.05777 0.14021 0.09888 1.17437 0.81394 0.74869 0.57162 0.91091 0.93473 0.76868 0.06709 0.14292 0.24435 1.17430 0.81398 0.74291 0.58488 0.91597 0.91920 0.80926 0.11946 0.22000 0.25148 1.17430 0.81408 0.74269 0.54561 0.91921 0.90878 0.81384 0.08873 0.12003 0.26998 1.17447 0.81397 0.77517 0.32357 0.76464 0.95704 0.80690 -0.03430 -0.08387 0.18312 1.17434 0.81432 0.74504 0.67838 0.75912 0.96068 0.91505 0.09990 0.21972 0.17362 1.17437 0.81427 0.74872 0.66974 0.96440 0.96900 0.69591 0.21026 0.19671 0.06181 1.17436 0.81430 0.75064 0.67350 0.80814 0.88939 0.93272 0.13407 0.15726 0.17615 1.17435 0.81432 0.74825 0.68536 0.85779 0.81238 0.96483 0.16493 0.12192 0.19182 0.51148 0.22891 0.50905 0.23935 0.51461 0.20972 0.51350 0.24441 0.51296 0.27129 0.51015 0.26961 0.50823 0.25733 0.51018 0.25745 0.51345 0.25922 0.51773 0.27377 0.51792 0.22824 0.51791 0.25553 0.51241 0.23284 0.51598 0.24534 0.51398 0.25724 0.51476 0.27453 0.50969 0.25399 0.51423 0.25672 0.51221 0.27207 0.51145 0.25794 0.50999 0.24900 0.51378 0.25884 0.50989 0.25101 0.51187 0.26807 0.51189 0.26846 0.51320 0.24342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261911 -0.287550 -0.273322 -0.245905 -0.265479 -0.238205 -0.209042 -0.175500 0.340800 -0.491894 -0.480187 -0.588929 -0.409014 -0.069276 0.111784 0.343904 0.215030 -0.377276 -0.551451 -0.397242 0.319293 -0.540184 -0.505179 -0.510520 -0.535955 0.259615 0.251599 0.275665 0.242093 0.215747 0.220240 0.234436 0.232375 0.227332 0.208500 0.253842 0.226553 0.254746 0.238680 0.228778 0.210705 0.236321 0.229055 0.215722 0.230616 0.241010 0.227379 0.239099 0.220068 0.219655 0.243381 0.00000 -4.08609787e-01 7.13518266e-01 2.51945165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0386 1.8136 0.6404 2.1858 -119.7988 -144.8241 -146.2423 9.6532 -1.3887 -0.6896 17.1563 -7.8690 -9.2872 9.6532 -1.3887 -0.6896 47.7562 -15.7372 -15.5430 13.9662 66.3970 -19.5783 -14.6861 6.6936 20.3794 -2.7125 -8904.0585 -2498.7556 -975.0655 552.0514 -7.9142 -64.2001 9.4827 119.5388 -5.8755 -1920.0112 -1941.0035 -606.5364 -42.6825 -27.1278 -47.8753 0 -1152.3345356 4.47E-9 3.836E-5 12.7552724,-5.850435,-6.9048374,7.176917,-1.0324478,-0.5126718 C01 [X(C20H26O5)] -0.4086098 0.7135183 0.2519452 @ -0.000001344 0.000030133 -0.000096445 -0.000042815 0.000069598 0.000008262 0.000156658 -0.000008137 -0.000075375 -0.000001309 0.000008372 0.000016478 0.000003258 0.000022031 0.000013955 -0.000023022 0.000084290 0.000032327 0.000043518 -0.000186270 -0.000047391 -0.000025212 0.000136756 -0.000021233 0.000014962 -0.000017823 -0.000016183 0.000012843 -0.000042726 0.000028613 0.000005426 -0.000059546 -0.000017247 0.000026428 0.000006799 0.000005047 -0.000025671 0.000000293 -0.000005092 0.000081003 -0.000117817 0.000071061 -0.000011407 -0.000007077 -0.000005667 -0.000022542 0.000027499 0.000019393 -0.000110994 0.000067849 0.000075971 0.000002624 -0.000011264 0.000000792 0.000045642 -0.000047218 0.000000558 0.000024287 0.000006558 -0.000000650 -0.000033144 0.000014286 0.000013459 -0.000093522 -0.000001192 0.000103298 0.000068268 0.000011499 -0.000031229 -0.000060470 -0.000031833 -0.000030572 -0.000010111 -0.000001829 0.000009470 0.000004867 -0.000014315 -0.000007069 0.000000522 0.000025075 0.000003957 0.000017070 -0.000009778 -0.000011408 -0.000002160 0.000012394 0.000006348 -0.000004292 0.000001671 0.000004689 -0.000004263 0.000023906 0.000001315 -0.000005233 0.000022650 -0.000009049 -0.000012691 -0.000003267 0.000000850 -0.000001495 -0.000001123 -0.000006200 -0.000014682 0.000003163 0.000007551 -0.000017527 0.000025803 -0.000004535 -0.000000952 0.000001503 0.000003792 -0.000011139 0.000007049 0.000014353 -0.000005370 -0.000010472 0.000006205 0.000028853 0.000006157 -0.000017944 0.000006440 -0.000004357 -0.000042554 0.000018388 0.000014546 -0.000031089 -0.000002783 -0.000021773 -0.000018413 -0.000028165 -0.000012754 0.000008866 -0.000009715 -0.000014186 0.000008878 0.000013465 0.000001963 0.000003166 -0.000000789 0.000008591 -0.000010468 -0.000005950 0.000009923 0.000013653 0.000003212 -0.000009623 0.000005377 0.000004939 -0.000011691 0.000007775 0.000006094 -0.000004285 0.000010354 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,12,20,10,18,13,11,19,16,21,15,9,6,8,7,17,14,4,5,3,1,2/E:(3,4)(24,25)/CRV:6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.3,21.1/rA:51OOOO1OCCCC3CCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s8;s10;s9s11;s1s2s8;s9;s12s15;s3s4s7;s15;s16;s18;s5s19s20;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290084 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:25,24,22,23,12,20,10,18,13,11,19,16,21,15,9,6,8,7,17,14,4,5,3,1,2/E:(3,4)(24,25)/CRV:6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.3,21.1/rA:51OOOO1OCCCC3CCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s8;s10;s9s11;s1s2s8;s9;s12s15;s3s4s7;s15;s16;s18;s5s19s20;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29907.inp" -scrdir="/scratch/" chk=000290084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290084 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000309 0.000060 0.039451 0.012824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2293.2131818691 302 704 302 93 93 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 51 51 51 1.00e+00 60 F C20H26O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:25,24,22,23,12,20,10,18,13,11,19,16,21,15,9,6,8,7,17,14,4,5,3,1,2/E:(3,4)(24,25)/CRV:6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.3,21.1/rA:51OOOO1OCCCC3CCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s8;s10;s9s11;s1s2s8;s9;s12s15;s3s4s7;s15;s16;s18;s5s19s20;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4112580 0.1132161 0.0998909 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= 20503 NPrTT= 103888 LenC2= 17286 LenP2D= 53342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.83D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 286 286 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1151.93192918398 -1151.94816279558 -0.016233611601 -1152.18126800772 -0.233105212138 -1151.37339811456 0.807869893154 -1152.25935379658 -0.885955682015 -1152.33081651238 -0.071462715802 -1152.33434460211 -0.003528089732 -1152.33450137159 -0.000156769476 -1152.33453612982 -0.000034758228 -1152.33454500512 -0.000008875301 -1152.33454149119 0.000003513926 -1152.33454808856 -0.000006597373 -1152.33454539089 0.000002697675 -1152.33454843346 -0.000003042572 -1152.33454854692 -0.000000113458 -1152.33454854856 -0.000000001643 -1152.33454854878 -0.000000000220 -1152.33454854881 -0.000000000027 -1152.33454854878 0.000000000023 -1152.33454855 19 1.146709812109e+03 -7.276933216925e+03 2.684675674399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.22D+02 1.60D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D+02 2.02D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.99D-01 6.68D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.73D-04 1.50D-03. 89 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.77D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.83D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.26D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 709 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.240 1.348 222.882 -23.894 -19.734 166.476 500.675 26.445 422.312 -75.178 -70.702 310.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9483.200S 2018-04-12T19:36:00.000+02:00 -18.79526 -18.78730 -18.76820 -18.76244 -18.74808 -10.01750 -9.98809 -9.95664 -9.94754 -9.94196 -9.93329 -9.93094 -9.91602 -9.90977 -9.90698 -9.90266 -9.90230 -9.90133 -9.89944 -9.89882 -9.89712 -9.89140 -9.89053 -9.89009 -9.88640 -0.99630 -0.96225 -0.96145 -0.91848 -0.90442 -0.78688 -0.76431 -0.72348 -0.70500 -0.68570 -0.67268 -0.66028 -0.64880 -0.63573 -0.62211 -0.61652 -0.57806 -0.56898 -0.55014 -0.53795 -0.52219 -0.49998 -0.49218 -0.46964 -0.46550 -0.45352 -0.44699 -0.44074 -0.42966 -0.41818 -0.41466 -0.40862 -0.40763 -0.40180 -0.39483 -0.39244 -0.38266 -0.37971 -0.37646 -0.37295 -0.37057 -0.36627 -0.36093 -0.35255 -0.35011 -0.34401 -0.33621 -0.33386 -0.32957 -0.31747 -0.31545 -0.30927 -0.30221 -0.29837 -0.29590 -0.29177 -0.27721 -0.27050 -0.26298 -0.26194 -0.24961 -0.24300 -0.22175 -0.21981 -0.21433 -0.21211 -0.21084 -0.17106 -0.04568 -0.03403 -0.02853 0.02432 0.04713 0.04839 0.05537 0.05963 0.08410 0.09213 0.09344 0.09714 0.09948 0.10338 0.10699 0.11292 0.11847 0.12180 0.13404 0.13579 0.14316 0.14581 0.15474 0.15601 0.15866 0.16069 0.16381 0.16845 0.17054 0.17114 0.17435 0.17654 0.17908 0.18394 0.18495 0.18905 0.19261 0.19939 0.20044 0.20273 0.20641 0.20835 0.21630 0.21697 0.22349 0.23298 0.23426 0.23880 0.24128 0.24822 0.25071 0.25504 0.26513 0.26998 0.27480 0.28081 0.28735 0.28860 0.29273 0.29780 0.30516 0.30862 0.31039 0.31320 0.31859 0.32386 0.32957 0.33579 0.33807 0.34728 0.35046 0.35277 0.36383 0.37103 0.37671 0.38610 0.38804 0.39220 0.40227 0.40677 0.40751 0.41177 0.42102 0.42551 0.43224 0.43393 0.44767 0.44974 0.46150 0.46709 0.47274 0.47937 0.48997 0.49647 0.50499 0.51010 0.52348 0.52926 0.53712 0.54106 0.55533 0.57245 0.57987 0.58212 0.59564 0.59847 0.61389 0.61994 0.63185 0.63474 0.65514 0.66851 0.67958 0.71667 0.72132 0.72508 0.74844 0.75271 0.75554 0.78345 0.78428 0.80259 0.81116 0.81538 0.84229 0.84382 0.86021 0.87196 0.87304 0.88254 0.88745 0.90945 0.91670 0.92874 0.93482 0.95088 0.96785 0.97878 0.99497 1.00208 1.01275 1.01722 1.03251 1.03900 1.04402 1.04775 1.05283 1.06685 1.07150 1.08066 1.08334 1.09182 1.09369 1.10740 1.11081 1.11565 1.12467 1.15236 1.15416 1.16513 1.17362 1.18765 1.19762 1.21181 1.21826 1.23367 1.25022 1.26060 1.26538 1.28356 1.31679 1.36788 1.37327 1.38365 1.41275 1.46345 1.48105 1.51494 1.62333 1.70801 1.75057 1.78677 1.80434 1.83561 22.32434 22.45364 22.51137 22.51586 22.52305 22.52636 22.53381 22.56740 22.58791 22.60148 22.62651 22.66129 22.67206 22.70120 22.71282 22.73599 22.74549 22.75198 22.78923 22.81980 41.53897 41.54806 41.56226 41.57100 41.59538 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261914 -0.287564 -0.273300 -0.245898 -0.265478 -0.238249 -0.208955 -0.175815 0.340863 -0.492005 -0.480108 -0.588841 -0.408993 -0.069136 0.111679 0.343960 0.215008 -0.377270 -0.551442 -0.397298 0.319346 -0.540205 -0.505192 -0.510534 -0.535967 0.259620 0.251588 0.275718 0.242116 0.215762 0.220231 0.234427 0.232362 0.227320 0.208501 0.253825 0.226549 0.254750 0.238698 0.228785 0.210711 0.236331 0.229060 0.215714 0.230622 0.241016 0.227384 0.239105 0.220072 0.219657 0.243385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O C C C C C C C C C C C C C C C C C C C C -0.261914 -0.287564 -0.273300 -0.245898 -0.265478 0.021370 0.042633 0.099903 0.340863 -0.034127 -0.025450 -0.129159 -0.200492 0.184689 0.111679 0.343960 0.215008 -0.150722 -0.296692 -0.158600 0.319346 0.135622 0.170204 0.196971 0.147147 0.00000 3.96302334e-01 7.19584485e-01 -2.54442346e-01 3.26240281e+02 1.34760150e+00 2.22882067e+02 -2.38941838e+01 -1.97339717e+01 1.66476158e+02 -5.2024 -0.0007 -0.0001 0.0007 5.0549 12.2762 26.4620 34.1400 47.8056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2732 34.0376 47.7734 59.2053 60.8310 71.6258 82.6579 102.9986 113.6914 118.4328 121.2239 143.7345 153.9997 162.5490 178.7384 194.9638 201.8821 212.3761 228.1590 234.1215 240.6962 247.2800 266.2518 281.0543 286.2360 315.4570 331.5171 346.1420 378.8913 387.8476 422.1602 444.8048 468.9285 498.2847 504.9352 529.0808 552.6126 561.4922 584.4657 604.0725 635.8580 652.8014 674.3967 711.3598 712.0570 733.4551 770.0822 804.1784 819.5987 847.2653 858.5618 869.0739 875.3213 888.3139 897.1012 908.3995 924.9161 937.7252 950.7293 975.9195 992.4985 1001.8575 1004.4516 1012.5958 1039.6293 1051.9450 1075.8195 1096.9540 1101.6178 1112.2390 1113.4923 1114.7014 1117.3159 1120.9100 1134.4835 1145.1420 1146.4456 1147.2566 1151.5523 1154.4891 1171.3022 1180.8479 1208.0321 1218.7483 1233.9358 1242.6847 1248.9137 1263.4485 1271.0180 1287.5428 1297.6203 1299.6900 1328.7093 1331.3814 1344.0822 1345.6647 1347.6677 1372.2433 1379.8577 1384.3775 1419.6487 1420.3207 1430.9525 1431.3413 1437.7772 1450.6853 1452.3513 1454.6598 1457.4377 1464.7681 1465.6246 1466.0974 1468.0960 1473.9417 1474.8004 1483.3860 1492.9218 1569.7653 1620.9685 1635.9710 1656.0589 2952.9048 2955.3926 2956.8651 2959.0305 2960.7444 2963.0071 2973.2361 2985.2424 3000.6096 3009.9927 3015.4805 3027.1668 3040.5734 3043.7336 3051.1710 3053.7502 3063.8889 3102.2505 3108.5522 3110.7708 3116.8248 3122.2006 3133.7280 3140.8864 3142.4222 3164.0774 4.3362 3.8911 4.0503 3.5246 4.3824 3.2163 3.4355 1.7410 2.2540 2.0281 1.3231 3.3302 2.2972 2.9194 3.2895 2.1768 1.8728 2.9255 2.9279 1.6904 3.2798 2.8270 4.0794 3.3668 2.4798 4.5697 3.5508 4.2526 3.9592 4.5165 4.2477 2.8917 3.7048 5.0224 4.9752 4.4843 5.0945 3.5485 4.3905 3.7067 4.0893 2.8470 4.5318 5.1915 5.6848 2.8517 4.0595 1.4398 1.8342 3.0636 3.1090 3.3083 2.4028 3.0263 1.7459 4.0298 3.0904 1.4580 2.8743 3.4503 5.6348 4.7797 3.3747 2.7292 3.6807 2.9296 2.3806 2.1274 1.7952 1.2601 1.2971 1.3048 1.3825 1.8111 2.2887 1.4306 1.6127 1.4800 1.4444 1.3879 1.6577 1.4763 1.5579 1.4763 1.8755 2.0254 1.4472 1.5685 1.7033 1.6023 1.2921 1.3189 1.4284 1.6016 1.4405 1.4161 1.3139 2.4286 2.3921 1.7974 1.1262 1.1845 1.2757 2.0006 1.4451 1.0921 1.0507 1.1275 1.0525 1.0513 1.0504 1.0960 1.0583 1.0823 1.0530 1.0505 2.5303 6.9201 6.5963 9.6381 7.5306 1.0660 1.0791 1.0331 1.0339 1.0330 1.0647 1.0793 1.0675 1.0293 1.0854 1.0927 1.0950 1.0844 1.1038 1.1000 1.1016 1.0992 1.1043 1.1014 1.0896 1.1010 1.0991 1.0873 1.0914 1.1047 1.0945 0.0018 0.0027 0.0054 0.0073 0.0096 0.0097 0.0138 0.0109 0.0172 0.0168 0.0115 0.0405 0.0321 0.0454 0.0619 0.0488 0.0450 0.0777 0.0898 0.0546 0.1120 0.1018 0.1704 0.1567 0.1197 0.2679 0.2299 0.3002 0.3349 0.4003 0.4460 0.3371 0.4800 0.7347 0.7474 0.7396 0.9166 0.6591 0.8836 0.7969 0.9741 0.7148 1.2144 1.5478 1.6982 0.9038 1.4184 0.5486 0.7259 1.2958 1.3503 1.4722 1.0847 1.4070 0.8279 1.9592 1.5576 0.7554 1.5307 1.9361 3.2703 2.8266 2.0060 1.6488 2.3439 1.9101 1.6233 1.5082 1.2836 0.9184 0.9476 0.9553 1.0169 1.3407 1.7355 1.1053 1.2488 1.1477 1.1285 1.0899 1.3400 1.2129 1.3395 1.2920 1.6825 1.8428 1.3300 1.4752 1.6212 1.5650 1.2818 1.3127 1.4858 1.6727 1.5333 1.5108 1.4060 2.6945 2.6835 2.0296 1.3373 1.4078 1.5390 2.4148 1.7601 1.3542 1.3058 1.4057 1.3172 1.3289 1.3294 1.3879 1.3439 1.3853 1.3494 1.3619 3.3227 10.0469 10.2118 15.1982 12.1684 5.4766 5.5533 5.3218 5.3337 5.3351 5.5074 5.6216 5.6051 5.4601 5.7940 5.8543 5.9121 5.9067 6.0251 6.0335 6.0525 6.0797 6.2620 6.2707 6.2126 6.3018 6.3127 6.2913 6.3437 6.4270 6.4558 0.4945 0.1195 0.4627 1.0893 0.3453 4.2680 2.2880 0.5534 5.5872 1.7855 0.9447 1.1816 1.2336 0.2494 4.1161 0.2630 0.4028 2.3347 2.2087 2.1038 12.7805 5.9461 0.1429 10.6461 0.9145 11.9868 14.6878 4.0445 1.1751 2.8377 7.7201 8.2956 4.3574 1.9893 20.4860 4.3384 16.3260 2.0573 1.4630 2.9529 2.0365 7.8402 5.9031 4.6201 7.9830 5.7092 13.0534 45.8936 6.6821 6.0926 25.6620 0.3255 3.0740 44.9975 38.4837 3.1557 9.6606 0.8541 4.7068 30.1850 109.6000 47.7259 57.7549 50.3900 46.6846 103.3283 12.5549 2.1952 11.8837 0.2031 7.5305 0.3706 1.5031 5.6320 302.6191 7.5358 18.3881 2.2433 1.7132 3.6578 33.9988 47.2481 11.9070 25.0017 39.9942 24.9345 24.6006 13.1293 115.6658 26.7891 12.9997 4.0944 1.5012 6.7953 4.0467 7.1587 9.3751 2.4646 14.1545 8.9840 3.3275 22.6786 18.8213 11.0721 0.8232 7.9878 11.2584 8.9266 6.5872 11.7478 12.3983 7.6864 1.8336 53.0890 13.1174 11.3184 80.5859 28.0205 120.3223 124.6215 15.3004 40.6688 2.8221 82.6672 83.6927 30.1776 21.8518 5.6738 42.2529 43.7051 21.3113 13.3617 40.0494 45.3002 50.5103 21.5723 63.1341 24.2218 28.5141 25.1033 32.9399 22.2167 29.6937 9.6445 6.2459 18.9142 18.6028 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.04 0.15 0.00 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