Gaussian 09 GINC-KIMIK2028 CBGUSER 000135343 EM64L-G09RevD.01 10-Jul-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 308.2448999999998 0 1 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20342.inp" -scrdir="/scratch/" chk=000135343.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135343 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 12 12 12 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 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 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 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 51 25 5 6 8 9 5 7 10 11 26 27 7 12 13 28 29 30 31 32 33 34 35 36 37 38 39 14 40 15 41 15 16 42 17 18 43 44 45 19 46 20 21 22 47 23 48 24 49 24 50 25 1.3628 0.9811 1.2286 1.5547 1.5092 1.5337 1.535 1.5546 1.5091 1.5337 1.535 1.0969 1.0998 1.4024 1.3902 1.3901 1.0957 1.0966 1.0938 1.0959 1.0964 1.0959 1.0965 1.0957 1.0936 1.096 1.0964 1.0958 1.3957 1.0855 1.3959 1.0851 1.4003 1.4552 1.0866 1.515 1.361 1.0954 1.0965 1.0938 1.4697 1.0876 1.3871 1.3873 1.3948 1.0871 1.3949 1.087 1.3949 1.0863 1.395 1.0869 1.4542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 5 5 5 6 6 8 5 5 5 7 7 10 3 3 3 4 4 26 3 3 7 4 4 6 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 6 6 14 7 7 15 12 12 15 13 13 14 14 14 17 16 16 16 43 43 44 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 6 8 9 8 9 9 7 10 11 10 11 11 4 26 27 26 27 27 7 12 12 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 40 15 41 41 15 16 16 14 42 42 17 18 18 43 44 45 44 45 45 19 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 25 25 2 24 24 111.8128 101.3069 112.1093 110.2738 111.0775 112.5109 109.4002 101.3071 112.1132 110.2758 111.0777 112.5013 109.4032 108.5457 112.187 109.0451 112.1869 109.0541 105.7228 111.8133 127.5815 120.5929 111.8197 127.5857 120.5824 110.9352 111.0932 112.4435 107.6335 107.7487 106.7521 110.8571 111.5546 111.613 107.8288 107.6021 107.1841 111.0921 110.9303 112.4435 107.6265 106.7624 107.7517 111.5766 111.555 110.8682 107.1733 107.6373 107.8309 118.9068 119.013 122.0732 118.9123 121.1096 119.9764 120.5088 119.7777 119.7129 120.4946 117.4164 122.0778 116.1635 124.3239 119.512 110.6656 110.9002 113.6112 108.8179 107.1674 105.4194 126.0586 120.812 113.1122 119.4557 119.4493 121.095 119.4565 121.2245 119.319 119.453 121.2547 119.2923 120.0057 117.4952 122.4991 119.9993 118.9097 121.091 119.9904 120.0057 120.0039 121.6646 111.9626 126.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 51 51 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 3 3 12 12 3 3 7 7 4 4 6 6 6 6 40 40 7 7 41 41 12 12 16 16 12 12 15 15 14 14 14 18 18 18 14 14 17 17 16 16 46 46 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 23 23 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 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 2 24 4 26 27 4 26 27 4 26 27 7 12 7 12 7 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 26 27 3 26 27 3 26 27 6 13 6 13 6 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 13 4 13 14 40 14 40 15 41 15 41 15 16 15 16 14 42 14 42 13 42 13 42 17 18 17 18 43 44 45 43 44 45 19 46 19 46 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 25 23 25 22 25 22 25 1 2 1 2 -0.004 -179.9988 -22.0279 -146.568 96.6636 96.4673 -28.0728 -144.8412 -141.3738 94.0861 -22.6823 13.649 -167.6324 -105.5869 73.1317 131.3834 -49.898 61.2609 -179.0563 -59.4802 173.8037 -66.5135 53.0626 -61.3945 58.2883 177.8644 -60.5359 59.6482 179.528 -172.8287 -52.6446 67.2351 63.2071 -176.6088 -56.729 22.0232 146.5634 -96.6626 -96.4739 28.0662 144.8402 141.3591 -94.1008 22.6733 -13.6377 167.6455 105.603 -73.1138 -131.3704 49.9128 179.0891 -61.2409 59.5007 66.5436 -173.7864 -53.0448 -58.2481 61.4219 -177.8365 -179.3227 -59.4813 60.7133 -67.0338 52.8076 173.0022 56.9259 176.7673 -63.038 -0.008 178.8108 -178.8283 -0.0095 -178.987 1.9554 -0.369 -179.4266 179.0039 -0.5181 0.3877 -179.1343 0.3686 -179.3673 179.396 -0.3399 -0.3874 -179.2002 179.1401 0.3273 0.0095 178.7658 179.7456 -1.4981 149.4541 -30.2662 -30.284 149.9957 78.8157 -42.0521 -160.5765 -101.4498 137.6825 19.158 -179.9993 -1.6157 0.2892 178.6728 -90.1096 89.9495 91.3998 -88.5411 -179.942 0.0311 -0.0021 179.971 179.9499 -0.0377 0.01 -179.9777 -0.0146 -179.9971 -179.9882 0.0293 -0.0011 179.9854 179.9867 -0.0267 0.0234 -179.9912 -179.9951 -0.0097 -0.0155 179.9991 179.9983 0.0129 0.0003 -179.9943 179.9857 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 306 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= 16197 LenP2D= 50181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00296 0.00304 0.00305 0.00320 0.00336 0.00639 0.00931 0.01060 0.01331 0.01354 0.01591 0.01662 0.01903 0.01918 0.01976 0.02061 0.02095 0.02138 0.02157 0.02162 0.02164 0.02173 0.02184 0.02184 0.02195 0.02206 0.02220 0.02243 0.02277 0.03106 0.03537 0.03954 0.04383 0.04407 0.04975 0.05427 0.05438 0.05444 0.05452 0.05531 0.05533 0.05544 0.05560 0.05710 0.06084 0.06618 0.07133 0.07191 0.07582 0.07758 0.08322 0.11547 0.12592 0.13752 0.14631 0.15443 0.15722 0.15984 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16005 0.16013 0.16027 0.16031 0.16053 0.16105 0.16180 0.16338 0.16627 0.17151 0.19228 0.21830 0.22253 0.22487 0.22829 0.23111 0.23360 0.23870 0.24217 0.24728 0.24857 0.25077 0.26420 0.26483 0.28183 0.28448 0.28914 0.29017 0.29059 0.29527 0.30705 0.31023 0.32775 0.33645 0.33758 0.33938 0.34044 0.34066 0.34081 0.34091 0.34100 0.34135 0.34139 0.34145 0.34153 0.34162 0.34246 0.34331 0.34390 0.34894 0.34946 0.35132 0.35166 0.35208 0.35270 0.35332 0.35381 0.35991 0.36447 0.37978 0.38095 0.40032 0.42226 0.42480 0.42895 0.43528 0.43887 0.46151 0.46261 0.46822 0.46884 0.47152 0.47817 0.50062 0.50465 0.52079 0.57405 0.89057 RFO step: Lambda=-9.90984079D-09. 1 2 0.00053343 0.00000031 0.00000029 0.00000004 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 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 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 D138 2.66230 1.87934 2.37534 2.97371 2.89996 2.94308 2.92919 2.97246 2.89555 2.94380 2.93033 2.08932 2.09211 2.67717 2.65848 2.66483 2.09073 2.09033 2.08730 2.09077 2.08851 2.09075 2.09016 2.09089 2.08701 2.09075 2.08852 2.09075 2.69738 2.07187 2.66863 2.07222 2.69483 2.82652 2.06986 2.87300 2.60960 2.08299 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-3.09096 -0.98857 0.32693 2.48275 -1.73810 -1.72911 0.42670 2.48904 2.42189 -1.70548 0.35686 -0.20642 2.95291 1.87011 -1.25376 -2.28874 0.87058 3.05823 -1.13759 0.96231 1.09017 -3.10564 -1.00574 -1.06913 1.01824 3.11814 -3.12157 -1.01996 1.07553 -1.13708 0.96453 3.06002 1.00005 3.10166 -1.08603 0.00503 3.13059 -3.12282 0.00274 -3.12630 0.05879 -0.00089 -3.09898 3.12764 -0.01605 0.00499 -3.13870 -0.00844 3.12839 3.09018 -0.05616 -0.01478 -3.11962 3.12888 0.02404 0.01635 3.12083 -3.12042 -0.01595 2.50179 -0.64911 -0.64473 2.48755 0.52108 -1.53651 2.63792 -2.61072 1.61487 -0.49388 3.07917 -0.12636 -0.07232 3.00534 -0.44903 2.73508 2.75526 -0.34382 -3.12575 -0.02889 -0.02655 3.07032 3.13521 -0.01988 0.03287 -3.12221 0.00251 3.13263 -3.09483 0.03528 -0.01493 3.12891 3.14026 0.00092 0.01636 -3.13846 -3.11393 0.01444 -0.01023 -3.13910 3.12918 0.00031 0.01087 -3.13107 3.13933 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003608 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.195662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 51 25 5 6 8 9 5 7 10 11 26 27 7 12 13 28 29 30 31 32 33 34 35 36 37 38 39 14 40 15 41 15 16 42 17 18 43 44 45 19 46 20 21 22 47 23 48 24 49 24 50 25 1.4088 0.9945 1.257 1.5736 1.5346 1.5574 1.5501 1.573 1.5323 1.5578 1.5507 1.1056 1.1071 1.4167 1.4068 1.4102 1.1064 1.1062 1.1046 1.1064 1.1052 1.1064 1.1061 1.1065 1.1044 1.1064 1.1052 1.1064 1.4274 1.0964 1.4122 1.0966 1.426 1.4957 1.0953 1.5203 1.3809 1.1023 1.1083 1.1024 1.4711 1.0995 1.4301 1.4313 1.406 1.0924 1.4024 1.0966 1.4196 1.0937 1.4211 1.095 1.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 5 5 5 6 6 8 5 5 5 7 7 10 3 3 3 4 4 26 3 3 7 4 4 6 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 6 6 14 7 7 15 12 12 15 13 13 14 14 14 17 16 16 16 43 43 44 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 6 8 9 8 9 9 7 10 11 10 11 11 4 26 27 26 27 27 7 12 12 6 13 13 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 40 15 41 41 15 16 16 14 42 42 17 18 18 43 44 45 44 45 45 19 46 46 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 25 25 2 24 24 108.2872 102.1209 111.7106 111.2764 110.1171 112.5047 109.0124 102.0026 111.8805 111.328 110.2334 112.3579 108.9441 108.5753 111.6251 108.8708 111.7075 108.7387 107.2455 111.6014 127.8189 120.5743 111.9685 128.2695 119.7545 110.4006 110.8417 111.5195 107.9862 108.2389 107.7251 110.4299 111.1074 111.448 108.158 107.5888 107.9672 110.838 110.3339 111.6025 108.0116 107.7373 108.1879 111.3896 111.0973 110.4476 107.9687 107.6087 108.1904 120.5802 120.3143 119.0594 119.7024 120.7142 119.5833 117.9989 120.3541 121.6464 121.3835 118.793 119.7901 117.6605 118.8028 123.5343 111.2815 110.8782 112.1394 106.1364 108.1382 108.015 130.3681 115.9903 113.5539 124.9103 117.697 117.3502 121.1904 119.9273 118.8336 121.6842 118.7495 119.5619 120.4615 120.5374 118.9979 120.0665 121.2493 118.684 119.2187 122.2824 118.4947 121.1006 112.7502 126.1492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 51 51 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 3 3 12 12 3 3 7 7 4 4 6 6 6 6 40 40 7 7 41 41 12 12 16 16 12 12 15 15 14 14 14 18 18 18 14 14 17 17 16 16 46 46 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 23 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 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 2 24 4 26 27 4 26 27 4 26 27 7 12 7 12 7 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 26 27 3 26 27 3 26 27 6 13 6 13 6 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 13 4 13 14 40 14 40 15 41 15 41 15 16 15 16 14 42 14 42 13 42 13 42 17 18 17 18 43 44 45 43 44 45 19 46 19 46 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 25 23 25 22 25 22 25 1 2 1 0.0837 -179.9383 -18.6015 -142.172 99.6293 99.0539 -24.5166 -142.7154 -138.85 97.5795 -20.6192 11.3842 -169.4707 -107.4057 71.7393 130.7716 -50.0834 64.3499 -176.0395 -56.0206 177.0889 -63.3006 56.7183 -59.0378 60.5727 -179.4084 -60.7627 59.2545 179.7127 -174.6691 -54.6518 65.8064 62.8832 -177.0996 -56.6413 18.7325 142.2536 -99.5819 -99.0687 24.4524 142.6169 138.7654 -97.7135 20.451 -11.8308 169.1845 107.1439 -71.8408 -131.1389 49.8763 175.2276 -65.1758 55.1402 62.468 -177.9354 -57.6194 -61.2522 58.3443 178.6604 -178.8521 -58.4384 61.6247 -65.1496 55.2641 175.3272 57.2995 177.7132 -62.2237 0.2943 179.3761 -178.9213 0.1605 -179.1273 3.3644 -0.0506 -177.5589 179.1978 -0.9206 0.2824 -179.836 -0.488 179.2429 177.0513 -3.2179 -0.8476 -178.7429 179.2694 1.3741 0.9412 178.8159 -178.786 -0.9113 143.3564 -37.1891 -36.9227 142.5318 29.9513 -87.9398 151.2274 -149.4753 92.6336 -28.1992 176.4168 -7.2506 -4.1628 172.1698 -25.7594 156.6814 157.8366 -19.7226 -179.0915 -1.6574 -1.5247 175.9095 179.6334 -1.1406 1.8867 -178.8872 0.1452 179.4861 -177.3164 2.0245 -0.8559 179.2721 179.9241 0.0522 0.939 -179.8173 -178.4119 0.8318 -0.588 -179.8605 179.2872 0.0147 0.6155 -179.4078 179.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2448999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6613678 0.0716644 0.0686559 -9.91205 -9.91107 -9.91048 -9.90892 -9.90850 -9.90677 -9.90627 -9.90477 -9.89579 -9.89500 -9.89483 -9.89405 -9.89384 -9.89331 -9.88284 -9.88099 -9.87867 -9.87820 -9.87815 -9.87765 -1.03003 -0.94099 -0.80740 -0.80376 -0.76810 -0.73735 -0.72455 -0.70707 -0.69033 -0.66949 -0.65659 -0.63599 -0.62260 -0.61744 -0.61474 -0.59988 -0.56760 -0.55588 -0.55075 -0.53673 -0.50790 -0.49823 -0.48690 -0.46920 -0.43925 -0.43331 -0.42692 -0.41697 -0.41187 -0.40818 -0.40778 -0.40308 -0.39502 -0.39201 -0.38788 -0.38350 -0.37905 -0.37290 -0.36667 -0.35678 -0.35424 -0.35073 -0.34483 -0.34004 -0.33674 -0.33268 -0.32977 -0.31950 -0.31819 -0.31257 -0.31069 -0.30217 -0.29580 -0.29064 -0.28171 -0.27678 -0.27594 -0.27479 -0.26236 -0.24105 -0.23801 -0.23440 -0.22835 -0.21783 -0.19171 -0.08034 -0.05311 -0.04306 -0.03113 0.01396 0.01719 0.04606 0.07559 0.08283 0.08891 0.09489 0.10325 0.10673 0.11197 0.11235 0.11809 0.12351 0.12780 0.13164 0.13708 0.13999 0.14179 0.14707 0.14958 0.15235 0.15471 0.15823 0.16160 0.16366 0.16686 0.17014 0.17426 0.18249 0.18815 0.19073 0.19092 0.19493 0.19881 0.20178 0.20272 0.20728 0.21137 0.21619 0.22098 0.22614 0.23042 0.23711 0.23834 0.24719 0.24880 0.25245 0.25857 0.26640 0.26910 0.27916 0.28568 0.28832 0.29028 0.29491 0.30376 0.30529 0.31287 0.31616 0.32770 0.32879 0.33579 0.34078 0.34488 0.34759 0.35051 0.35841 0.36041 0.36506 0.36963 0.37659 0.37970 0.38536 0.38929 0.39358 0.40119 0.40316 0.40379 0.41154 0.41608 0.42295 0.42629 0.43107 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0.35854 -0.01162 0.01011 0.05960 0.02370 -0.02674 -0.01859 0.00096 0.04916 0.00903 -0.00322 0.00223 0.00907 -0.01512 -0.04630 -0.00901 0.00677 -0.01147 -0.01404 -0.00212 0.00563 -0.00154 0.02526 -0.00824 -0.00779 -0.00413 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 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 2.9227 -0.7074 1.2788 3.2677 -152.1371 -142.9654 -149.2020 6.0877 -13.2762 -1.0046 -4.0356 5.1361 -1.1005 6.0877 -13.2762 -1.0046 21.9013 21.5927 -1.4013 -14.4903 -72.1213 112.9967 -34.4050 0.8337 -0.4903 6.3747 -17300.0611 -1664.4081 -811.2458 664.1015 -1066.2277 59.6053 -5.0057 47.1444 -22.2195 -3194.0476 -3132.5929 -428.1317 -21.8192 3.5607 3.0966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5978425 0.0707339 0.0669892 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= 284 285 285 285 285 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 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= 16109 LenP2D= 49685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.24D-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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1040.55826864108 -1040.75312670149 -0.194858060413 -1040.94628156569 -0.193154864196 -1039.42096960674 1.525311958949 -1040.91686613510 -1.495896528359 -1041.10177505631 -0.184908921210 -1041.10160953211 0.000165524193 -1041.10229198102 -0.000682448911 -1041.10234749123 -0.000055510209 -1041.10235199969 -0.000004508459 -1041.10236567230 -0.000013672613 -1041.10235456472 0.000011107580 -1041.10236883650 -0.000014271775 -1041.10236935723 -0.000000520726 -1041.10236936972 -0.000000012492 -1041.10236937020 -0.000000000479 -1041.10236937032 -0.000000000121 -1041.10236937031 0.000000000012 -1041.10236937 18 1.037298464383e+03 -6.480058132154e+03 2.372794666319e+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. 1.14987995e+00 -2.78296302e-01 5.03127456e-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 6 6 6 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 -0.002553990 -0.017688045 0.027837633 -0.026296771 0.019614014 -0.029811648 0.006326725 -0.003132064 0.006086851 0.005526501 -0.003992567 0.005799100 0.007089061 -0.004286098 -0.000554236 -0.000944118 -0.002305280 -0.001710249 0.006498700 0.000705454 -0.000991644 -0.002062059 -0.002469160 -0.005549072 -0.002298202 -0.001986446 0.001795878 0.001381759 0.003104637 -0.005504684 0.000622250 0.003082481 0.001928613 0.011430013 -0.010727964 -0.002499026 0.002133563 0.005533742 -0.001042962 -0.012959759 -0.001424535 -0.002745617 0.006476443 0.012367554 0.000892724 -0.025516333 0.005815167 0.007307903 -0.002317598 0.000385920 0.004159952 0.011949872 -0.003987266 -0.002854559 0.027696902 0.003363090 0.002229800 -0.010644315 -0.008641348 0.012268620 -0.012540155 0.007669849 -0.013396473 0.008780199 -0.010466728 0.015391248 0.001236669 0.008744640 -0.014544235 -0.002824381 -0.001938076 0.003288808 0.010577178 -0.002120745 0.002985996 0.003950891 -0.002377309 -0.004648583 -0.000551557 0.000382430 0.005348973 0.004556591 -0.005252121 -0.000043877 -0.006124078 -0.002736316 -0.000580960 0.001998832 0.005393963 -0.004041591 0.004545523 -0.004983933 -0.000736357 0.000586799 0.003035286 0.005039406 -0.006065991 -0.003479830 -0.001710569 -0.000426978 0.006683042 -0.000510180 0.006865329 -0.001651848 -0.000042783 -0.003881121 -0.004282637 -0.004210979 0.000277824 0.006948029 -0.001686332 -0.002470001 -0.002036579 0.004990326 0.006636217 -0.001676030 -0.000619512 -0.006929158 -0.003768132 0.001533726 0.004205675 0.006380012 0.000350489 -0.006593442 0.002304278 0.001041028 0.000555656 0.007816078 -0.001863544 0.005882032 0.003303645 0.002554443 -0.006379637 -0.003315434 -0.003041711 0.008003418 -0.004804864 -0.005095160 0.004979119 -0.001373226 0.002405327 0.004693057 0.001779208 -0.002587080 -0.008008855 -0.000213140 0.000825666 -0.007117911 0.001350639 -0.001670132 -0.009956386 0.001354564 -0.001768754 0.029811648 0.007586082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.12657102939 -1041.12658339402 -0.000012364627 -1041.12658325660 0.000000137422 -1041.12658341924 -0.000000162646 -1041.12658342623 -0.000000006985 -1041.12658342760 -0.000000001375 -1041.12658342774 -0.000000000136 -1041.12658342770 0.000000000036 -1041.12658343 8 1.035691217578e+03 -6.415290643450e+03 2.341243032338e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804140 -18.758225 -10.031303 -9.930135 -9.927068 -9.925999 -9.918597 -9.918276 -9.917885 -9.916102 -9.915310 -9.912686 -9.912187 -9.906952 -9.905541 -9.905487 -9.905200 -9.904937 -9.903642 -9.897612 -9.889478 -9.885695 -9.885370 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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 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85938 0.95239 0.89351 1.02889 1.26228 1.15325 0.25472 0.51196 0.39565 1.13254 0.85916 0.97519 0.85759 1.24201 1.02821 1.10361 0.39243 0.36532 0.30087 1.17438 0.81389 0.72231 0.54695 0.84858 0.86418 0.85617 0.07227 -0.00517 -0.05108 1.17438 0.81390 0.72316 0.53361 0.85750 0.85618 0.85585 0.01072 0.04191 -0.04696 1.17433 0.81408 0.71988 0.69880 0.86948 0.85357 0.92469 0.15038 0.10826 0.25180 1.17440 0.81366 0.75227 0.46575 0.92371 0.90154 0.76034 -0.14095 -0.16680 0.21181 1.17441 0.81370 0.75413 0.46045 0.90165 0.92076 0.76046 -0.12988 -0.17672 0.20603 1.17428 0.81422 0.72577 0.70826 0.91875 0.91300 0.86427 0.23459 0.23290 0.14774 1.17427 0.81425 0.72537 0.71377 0.91663 0.88713 0.89715 0.22817 0.19425 0.20326 1.17428 0.81423 0.72579 0.70707 0.91318 0.91428 0.86858 0.23008 0.23027 0.15438 1.17427 0.81425 0.72534 0.71253 0.89850 0.90978 0.89210 0.21198 0.21951 0.19412 1.17434 0.81381 0.74537 0.60090 0.92937 0.92303 0.77210 0.17271 0.22914 0.26010 1.17435 0.81396 0.74757 0.56419 0.92011 0.93292 0.77047 0.13480 0.15013 0.25055 1.17437 0.81388 0.75181 0.45942 0.90150 0.91488 0.77876 -0.12014 -0.29085 0.21394 1.17438 0.81399 0.74869 0.57511 0.91686 0.92538 0.76954 0.11551 0.15533 0.25301 1.17444 0.81384 0.75276 0.44907 0.90296 0.82940 0.82057 -0.04720 0.04531 0.03677 1.17418 0.81424 0.72110 0.74985 0.93631 0.89971 0.89874 0.23378 0.20523 0.20484 1.17435 0.81391 0.74543 0.59029 0.89813 0.84477 0.87758 0.04359 0.21321 0.21764 1.17442 0.81387 0.75971 0.43741 0.91457 0.76320 0.90290 -0.13794 0.17388 -0.25889 1.17437 0.81396 0.74989 0.57203 0.91830 0.77903 0.91917 0.03824 0.24717 0.16445 1.17438 0.81400 0.75135 0.56147 0.92812 0.77756 0.90718 0.09851 0.23650 0.14897 1.17440 0.81397 0.75269 0.57468 0.93436 0.74991 0.92134 0.07710 0.20802 0.13970 1.17440 0.81396 0.75223 0.58442 0.92588 0.75600 0.92370 0.07948 0.21552 0.14840 1.17432 0.81399 0.75347 0.44321 0.87942 0.81893 0.92024 -0.05964 0.19240 -0.18007 1.17464 0.81384 0.80551 0.24344 0.91024 0.73917 0.78971 0.14412 0.17370 0.10405 0.51503 0.27598 0.51515 0.26400 0.51119 0.27283 0.51153 0.27396 0.51286 0.26355 0.51083 0.27127 0.51088 0.26650 0.51192 0.27772 0.51144 0.27391 0.51110 0.27362 0.51287 0.26280 0.51200 0.27937 0.51089 0.26605 0.51086 0.27189 0.51615 0.21961 0.51643 0.24424 0.51793 0.25811 0.51276 0.24950 0.50603 0.25673 0.50988 0.24020 0.51589 0.25161 0.51871 0.22813 0.51562 0.24814 0.51207 0.21663 0.51078 0.21973 0.47312 0.14475 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 C C C 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 -0.444400 -0.256923 0.157541 0.179744 -0.565271 0.304265 0.315009 -0.733780 -0.754245 -0.732124 -0.752369 -0.620862 -0.459049 0.402438 -0.447786 0.222080 -0.837975 -0.418910 0.456865 -0.376610 -0.398048 -0.346154 -0.374003 0.243722 0.101578 0.208987 0.220852 0.215978 0.214511 0.223595 0.217899 0.222628 0.210357 0.214652 0.215275 0.224327 0.208626 0.223065 0.217254 0.264235 0.239326 0.223961 0.237738 0.237242 0.249924 0.232503 0.253168 0.236244 0.271303 0.269483 0.382135 0.00000 1.54015183e+00 2.93418675e-01 6.45285292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9147 0.7458 1.6402 4.3094 -152.0280 -146.3416 -150.1205 -5.6560 -15.1396 2.5022 -2.5313 3.1551 -0.6238 -5.6560 -15.1396 2.5022 12.2867 34.9745 2.9094 3.5483 36.7091 110.1275 -16.9832 6.6744 6.6023 13.1718 -17045.3816 -1671.9006 -1023.3218 -437.9589 -1106.2321 -180.4716 -210.7077 -77.3512 -224.4822 -3330.3371 -3390.5227 -478.1379 -207.6531 -37.6898 -106.8715 0 -1041.1265834 7.867E-9 7.635E-6 -1.8819705,2.3457396,-0.4637691,-4.20509,-11.2559149,1.8603607 C01 [X(C23H26O2)] 1.5401518 0.2934187 0.6452853 @ 0.000006966 -0.000008129 -0.000019897 -0.000008815 -0.000013109 -0.000017341 0.000008950 0.000006063 0.000022700 -0.000015408 -0.000006226 -0.000005371 -0.000013761 0.000003646 -0.000001341 -0.000001169 -0.000007192 -0.000004074 0.000013279 -0.000000524 0.000000235 -0.000003457 -0.000005724 -0.000018076 0.000002710 0.000004945 -0.000012047 0.000008571 0.000006547 -0.000008212 0.000001531 0.000002819 -0.000002430 -0.000006251 -0.000000093 -0.000002541 -0.000000108 0.000002782 -0.000002779 -0.000002975 0.000008943 0.000003922 -0.000009325 -0.000006204 -0.000001596 0.000008956 0.000013359 -0.000002902 0.000013356 -0.000000908 -0.000018607 -0.000006339 0.000002681 0.000005803 -0.000001220 0.000002260 0.000014749 0.000014682 0.000000806 0.000002262 -0.000004099 0.000000100 -0.000006573 -0.000006694 -0.000004871 0.000001610 0.000009756 -0.000000358 -0.000002549 -0.000007835 -0.000002494 -0.000001601 0.000000227 0.000023034 0.000050810 0.000001157 -0.000002259 -0.000002038 0.000005572 -0.000004444 -0.000002892 -0.000000104 0.000001269 0.000000692 -0.000000656 0.000001793 0.000000914 0.000000420 0.000003188 -0.000000464 0.000000112 -0.000000595 0.000000037 0.000000739 -0.000001550 0.000001671 -0.000000264 -0.000001004 0.000000321 -0.000002294 -0.000000035 -0.000000433 -0.000002238 -0.000000497 -0.000000309 -0.000003380 -0.000001900 -0.000001439 -0.000000050 0.000001247 -0.000000840 0.000001119 0.000001090 -0.000000238 0.000000452 -0.000000657 -0.000002350 0.000000963 -0.000001382 -0.000000276 0.000000691 0.000000470 -0.000000665 0.000006046 0.000003481 -0.000003015 -0.000002269 -0.000005756 0.000008225 -0.000007659 -0.000005910 0.000008739 -0.000004418 -0.000001728 -0.000000151 0.000003458 -0.000006842 0.000002795 -0.000001036 -0.000001448 0.000002896 -0.000000461 0.000000311 0.000002531 0.000000987 0.000000883 0.000003202 -0.000004715 -0.000000058 0.000003477 0.000006300 0.000000180 0.000005457 308.2448999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000135343 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11827.inp" -scrdir="/scratch/" chk=000135343-Freq.chk nprocshared=4 mem=3GB #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 000135343 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 12 12 12 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 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 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| 0.000245 0.000060 0.078005 0.024255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.845020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.2298140032 302 704 302 90 90 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 C23H26O2 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 0 308.2448999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,22,23,15,13,18,12,5,16,19,24,14,7,6,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:51OO1CCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s3;s4;s4;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s22s23;s1s2s24;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5978426 0.0707339 0.0669892 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= 16109 LenP2D= 49685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.24D-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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1040.61576763804 -1040.79536769938 -0.179600061340 -1040.93864879754 -0.143281098158 -1039.68419835390 1.254450443632 -1040.99618145102 -1.311983097119 -1041.12308932073 -0.126907869711 -1041.12514128650 -0.002051965766 -1041.12657546536 -0.001434178856 -1041.12671651924 -0.000141053881 -1041.12673148616 -0.000014966923 -1041.12649467106 0.000236815098 -1041.12650671047 -0.000012039412 -1041.12649818214 0.000008528336 -1041.12650831609 -0.000010133952 -1041.12650876099 -0.000000444905 -1041.12650876579 -0.000000004796 -1041.12650876623 -0.000000000441 -1041.12650876626 -0.000000000033 -1041.12650876628 -0.000000000019 -1041.12650877 19 1.035691669216e+03 -6.415291399765e+03 2.341243407779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 402652368 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= 660000000 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= 1.91D-14 1.00D-09 XBig12= 1.46D+03 3.29D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.38D+02 3.10D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.13D+00 1.62D-01. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 7.38D-04 3.01D-03. 84 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.23D-07 5.29D-05. 6 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.29D-11 5.51D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 6.59D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 511.696 30.017 231.129 5.050 -15.435 174.464 850.639 99.328 460.500 1.692 -53.110 319.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9035.500S 2017-07-10T08:35:18.000+02:00 -18.80414 -18.75823 -10.03131 -9.93013 -9.92705 -9.92600 -9.91859 -9.91827 -9.91788 -9.91610 -9.91531 -9.91269 -9.91218 -9.90694 -9.90553 -9.90549 -9.90519 -9.90493 -9.90364 -9.89760 -9.88947 -9.88568 -9.88537 -9.88522 -9.88446 -1.00805 -0.92701 -0.80005 -0.79130 -0.76283 -0.73226 -0.72000 -0.70254 -0.68447 -0.66738 -0.65521 -0.63861 -0.62015 -0.61744 -0.61364 -0.59570 -0.56126 -0.55362 -0.55088 -0.53229 -0.50570 -0.49664 -0.48221 -0.46399 -0.44156 -0.43254 -0.42646 -0.41368 -0.40730 -0.40527 -0.39888 -0.39314 -0.39239 -0.39002 -0.38908 -0.38154 -0.37911 -0.37483 -0.36554 -0.35551 -0.35443 -0.35217 -0.34868 -0.34387 -0.33807 -0.33300 -0.33233 -0.32646 -0.32008 -0.31369 -0.31107 -0.30202 -0.29650 -0.29346 -0.28377 -0.28106 -0.27647 -0.27110 -0.26721 -0.26169 -0.23554 -0.23066 -0.22836 -0.22008 -0.19015 -0.09687 -0.05055 -0.04441 -0.03802 -0.00876 0.02972 0.04417 0.07093 0.07546 0.08304 0.09033 0.09415 0.10244 0.10427 0.10793 0.11410 0.11437 0.11881 0.12499 0.12859 0.13168 0.13503 0.13919 0.14051 0.14531 0.14704 0.15029 0.15371 0.15753 0.15773 0.16334 0.16802 0.17576 0.17965 0.18217 0.18324 0.18845 0.19223 0.19475 0.19728 0.20345 0.20905 0.21404 0.21737 0.22037 0.22153 0.22898 0.23359 0.24052 0.24417 0.25076 0.25835 0.26027 0.26570 0.27619 0.27859 0.28401 0.28676 0.29059 0.29523 0.29701 0.30771 0.31208 0.31786 0.32535 0.33246 0.33422 0.34066 0.34137 0.34201 0.35149 0.35583 0.35629 0.36297 0.36677 0.37221 0.37745 0.38220 0.38371 0.38582 0.38906 0.39746 0.40088 0.40605 0.40652 0.41354 0.41469 0.41764 0.42363 0.42780 0.43069 0.43616 0.43758 0.44933 0.45250 0.45960 0.46540 0.47674 0.48216 0.48976 0.49497 0.50234 0.51061 0.51475 0.51809 0.52545 0.54151 0.56159 0.56966 0.57889 0.58734 0.59814 0.60145 0.61207 0.61557 0.61943 0.62633 0.63610 0.64809 0.65894 0.66750 0.67294 0.68673 0.69787 0.70281 0.71261 0.72852 0.73742 0.75902 0.76923 0.79602 0.81646 0.82546 0.83658 0.84380 0.84595 0.86392 0.88382 0.89734 0.93086 0.93538 0.94292 0.94535 0.94914 0.96458 0.96940 0.98031 0.99565 1.00585 1.01661 1.02988 1.04546 1.05121 1.05848 1.06586 1.08011 1.08834 1.10020 1.10427 1.10864 1.12565 1.13227 1.14442 1.14805 1.15386 1.16216 1.16454 1.18484 1.19523 1.20829 1.24089 1.24312 1.25044 1.26488 1.27142 1.28800 1.32240 1.32829 1.36820 1.37790 1.40373 1.41780 1.48278 1.48751 1.50369 1.58138 1.72777 22.29029 22.39417 22.47726 22.52047 22.55076 22.56667 22.58260 22.59125 22.61245 22.62953 22.63355 22.64385 22.64780 22.65471 22.67673 22.71505 22.72106 22.73303 22.74247 22.76135 22.77158 22.78277 22.82761 41.46518 41.54973 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 C C C 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 -0.444392 -0.256895 0.157483 0.179986 -0.565199 0.304195 0.314735 -0.733750 -0.754276 -0.732142 -0.752347 -0.620998 -0.458796 0.402678 -0.447794 0.222047 -0.837913 -0.418860 0.456953 -0.376680 -0.398081 -0.346046 -0.373958 0.243614 0.101543 0.208975 0.220766 0.215984 0.214518 0.223589 0.217900 0.222625 0.210371 0.214641 0.215257 0.224314 0.208622 0.223038 0.217230 0.264263 0.239284 0.223977 0.237712 0.237194 0.249873 0.232495 0.253180 0.236242 0.271270 0.269447 0.382130 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 C C C C C C C C C C C C C C C C C C C C C C C -0.062262 -0.256895 0.157483 0.179986 -0.135459 0.304195 0.314735 -0.079659 -0.103380 -0.077930 -0.103457 -0.356735 -0.219512 0.402678 -0.223817 0.222047 -0.113134 -0.186365 0.456953 -0.123500 -0.161839 -0.074776 -0.104511 0.243614 0.101543 0.00000 -1.55091534e+00 -5.17365324e-01 4.48277573e-01 5.11695545e+02 3.00166700e+01 2.31128577e+02 5.05007805e+00 -1.54350877e+01 1.74464263e+02 -16.2487 -6.9382 -3.0276 -0.0004 0.0005 0.0010 17.0803 20.1991 32.3874 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 16.8341 19.2637 32.3627 52.1728 69.5683 74.2631 81.5649 95.4630 108.4846 142.9202 166.1173 177.6670 189.4080 204.8145 212.4523 221.0177 235.3201 236.7092 254.9048 270.5754 281.0190 300.9776 314.8256 325.0830 337.4588 353.7456 373.8535 378.7973 400.3960 414.8284 439.6134 486.4333 491.7793 511.8410 523.8275 532.2486 535.8184 551.6471 566.4273 586.3579 599.7493 630.0741 641.5051 683.8064 689.2544 715.2750 733.7239 763.7787 774.3921 798.3596 823.4508 831.1360 840.2038 854.0327 858.0136 882.8373 892.0169 898.5198 915.0740 927.1234 935.2420 949.0989 956.0168 958.3195 986.6618 990.1832 996.5923 997.1006 997.8926 1008.9494 1020.1049 1031.2624 1048.8808 1068.3603 1077.4835 1123.3044 1125.0189 1142.5028 1151.2968 1184.3923 1192.2585 1196.6590 1202.3468 1210.8597 1220.8111 1248.7889 1265.9677 1283.7189 1294.1799 1311.7383 1314.1590 1321.8992 1336.1830 1366.2197 1369.8455 1375.1806 1390.3126 1391.6952 1393.3116 1398.5428 1421.2245 1422.7593 1458.2013 1459.3116 1462.0289 1465.3168 1466.6847 1471.6435 1476.6613 1477.9292 1480.3339 1481.6483 1487.5777 1491.3321 1500.1070 1556.0865 1573.9525 1601.6546 1615.1325 1624.2883 1638.7368 2968.6669 2969.1585 2971.8875 2972.7035 2974.5632 2989.3201 3047.6177 3060.4450 3061.3623 3062.0252 3066.5362 3068.3895 3071.8812 3074.6297 3076.9981 3081.3279 3092.1212 3099.4291 3119.6272 3124.8501 3127.8925 3147.4232 3161.0786 3162.4621 3184.2119 3531.8347 4.2874 4.6181 4.8125 3.0252 3.8731 3.5121 4.1982 3.9743 3.7235 4.1706 3.7465 3.4139 1.7661 1.2895 1.5202 1.1867 2.3215 1.3024 1.2608 2.4442 2.3117 2.4775 3.2105 2.9197 2.9614 3.0619 3.1017 2.4546 4.0648 2.8702 3.5509 6.0597 3.2552 2.8490 2.5222 3.0263 3.6119 3.7228 3.4980 1.2955 4.0037 6.6404 3.5484 3.9902 3.6901 5.5280 4.3573 4.3051 3.7546 4.1913 3.5170 1.5525 2.1446 1.3675 1.4394 2.9233 1.8855 1.6409 1.5474 1.5259 1.3729 1.9130 1.4176 1.8171 1.7600 1.5581 2.1161 1.3005 2.1384 1.3619 2.4459 1.6052 2.4233 1.5647 2.0780 1.6025 1.6791 1.8149 1.6777 1.8501 1.8514 3.7847 1.1960 2.8555 2.0237 2.1672 1.7150 1.8705 3.0289 1.6258 1.7592 2.6055 2.4804 5.3608 1.2061 1.1987 1.5989 1.3753 1.2037 1.4198 3.6645 3.4573 1.0717 1.0535 1.0533 1.0934 1.1314 1.1584 1.0773 1.2428 1.0806 1.0959 1.1277 1.3782 2.6021 6.8236 7.1036 6.0657 6.6931 6.5415 8.3964 1.0348 1.0350 1.0352 1.0361 1.0433 1.0606 1.1031 1.0996 1.0889 1.0997 1.0995 1.0987 1.1004 1.0999 1.0996 1.0986 1.0879 1.0992 1.0873 1.0904 1.0889 1.0948 1.0949 1.0888 1.0960 1.0641 0.0007 0.0010 0.0030 0.0049 0.0110 0.0114 0.0165 0.0213 0.0258 0.0502 0.0609 0.0635 0.0373 0.0319 0.0404 0.0342 0.0757 0.0430 0.0483 0.1054 0.1076 0.1322 0.1875 0.1818 0.1987 0.2257 0.2554 0.2075 0.3839 0.2910 0.4043 0.8448 0.4638 0.4398 0.4078 0.5051 0.6110 0.6675 0.6612 0.2624 0.8485 1.5532 0.8604 1.0993 1.0329 1.6663 1.3821 1.4797 1.3266 1.5740 1.4051 0.6319 0.8920 0.5876 0.6243 1.3424 0.8839 0.7805 0.7634 0.7728 0.7075 1.0153 0.7633 0.9832 1.0095 0.9001 1.2383 0.7618 1.2546 0.8168 1.4996 1.0058 1.5707 1.0523 1.4214 1.1913 1.2521 1.3958 1.3102 1.5291 1.5506 3.1932 1.0187 2.4667 1.7770 1.9913 1.6194 1.8162 2.9889 1.6482 1.7901 2.6825 2.6092 5.8955 1.3334 1.3356 1.8209 1.5694 1.3768 1.6361 4.3610 4.1233 1.3426 1.3219 1.3265 1.3832 1.4339 1.4781 1.3840 1.5995 1.3951 1.4175 1.4702 1.8060 3.4500 9.7349 10.3684 9.1679 10.2871 10.1684 13.2849 5.3730 5.3757 5.3870 5.3946 5.4387 5.5838 6.0365 6.0682 6.0129 6.0750 6.0920 6.0946 6.1182 6.1261 6.1340 6.1456 6.1284 6.2216 6.2343 6.2733 6.2771 6.3898 6.4459 6.4157 6.5474 7.8205 0.0577 0.4418 0.1506 0.3286 0.3416 0.3364 0.4624 0.6324 0.2929 0.1707 0.0984 0.5639 0.7112 0.2694 0.0920 0.1123 0.2852 0.1204 0.2278 0.5672 2.0137 0.1358 0.7958 0.4361 2.1489 0.2571 2.4012 1.2550 18.5216 1.1161 0.2012 10.5716 11.6405 23.9862 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