Gaussian 09 GINC-KIMIK2075 CBGUSER 000271076 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.26099999999974 0 1 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5946.inp" -scrdir="/scratch/" chk=000271076.chk nprocshared=4 mem=3GB #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 000271076 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 14 5 7 13 6 8 14 11 12 8 9 29 10 30 11 31 32 12 33 34 15 16 17 18 19 21 20 22 35 36 37 38 39 40 23 41 24 42 25 43 26 44 27 45 28 46 27 47 28 48 49 50 1.217 1.217 1.3818 1.5153 1.4217 1.3818 1.5153 1.4217 1.3177 1.3177 1.5444 1.5477 1.1258 1.5477 1.1258 1.524 1.1055 1.1047 1.524 1.1055 1.1047 1.4659 1.4659 1.4928 1.4928 1.4059 1.4064 1.4059 1.4064 1.1005 1.1019 1.1016 1.1019 1.1016 1.1005 1.3965 1.0889 1.3965 1.0889 1.3968 1.0914 1.3968 1.0914 1.399 1.0892 1.399 1.0892 1.3983 1.0893 1.3983 1.0893 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 4 3 3 3 8 8 9 4 4 4 7 7 10 7 7 7 11 11 31 8 8 8 12 12 33 5 5 9 6 6 10 1 1 3 2 2 4 11 11 19 12 12 20 13 13 13 35 35 36 14 14 14 38 38 39 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 13 13 8 14 14 11 12 8 9 29 9 29 29 7 10 30 10 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 15 15 10 16 16 3 17 17 4 18 18 19 21 21 20 22 22 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 112.263 122.7191 125.014 112.263 122.7189 125.0142 109.7244 109.7242 110.6971 101.9622 108.9331 115.6086 108.0206 111.3993 110.6975 101.9623 108.933 115.6086 108.0206 111.3991 103.1268 111.5843 112.6089 111.1653 111.9299 106.5417 103.1268 111.5844 112.6088 111.1655 111.9298 106.5415 112.9211 123.9153 123.1623 112.9212 123.9153 123.1621 117.5476 125.3755 117.0769 117.5477 125.3754 117.0769 120.2873 120.1427 119.57 120.2872 120.1426 119.5702 110.597 111.554 112.1942 107.9577 108.281 106.0397 111.5538 112.1943 110.597 106.0397 107.9577 108.2811 120.0036 120.37 119.6258 120.0035 120.37 119.6259 120.0583 119.8161 120.1256 120.0582 119.8161 120.1257 120.2666 119.7958 119.9376 120.2667 119.7958 119.9376 120.2028 119.7864 120.0108 120.2028 119.7864 120.0108 119.8986 120.0288 120.0727 119.8985 120.0288 120.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 5 5 5 13 13 13 5 5 7 7 8 14 6 6 6 14 14 14 6 6 8 8 3 3 4 4 3 3 3 9 9 9 29 29 29 3 3 3 8 8 8 29 29 29 4 4 4 7 7 7 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 5 5 9 9 6 6 10 10 1 1 1 3 3 3 2 2 2 4 4 4 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 48 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 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 25 25 26 26 26 26 5 5 7 7 7 7 7 7 13 13 13 13 6 6 8 8 8 8 8 8 14 14 14 14 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 11 8 9 29 8 9 29 1 17 1 17 12 12 7 10 30 7 10 30 2 18 2 18 9 15 10 16 4 10 30 4 10 30 4 10 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 15 5 15 5 15 6 16 6 16 6 16 19 21 19 21 20 22 20 22 35 36 37 35 36 37 38 39 40 38 39 40 23 41 23 41 25 43 25 43 24 42 24 42 26 44 26 44 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 50 0.2914 179.6132 123.0466 -0.4813 -118.3193 -56.2568 -179.7847 62.3774 -174.3838 5.5689 4.8499 -175.1974 0.2912 179.6121 123.047 -0.4811 -118.3187 -56.2555 -179.7836 62.3788 -174.3812 5.5673 4.8515 -175.2 0.0474 179.6387 0.0475 179.6381 -173.1858 -57.9216 67.6278 -57.9219 57.3424 -177.1082 67.6279 -177.1079 -51.5584 0.4571 -118.9468 121.2897 -119.687 120.9091 1.1456 116.5132 -2.8906 -122.6541 0.4569 -118.9473 121.2894 -119.6877 120.9082 1.1448 116.5129 -2.8913 -122.6547 -0.3439 -179.9387 119.3493 -60.2456 -121.6381 58.767 -0.3438 -179.9379 119.3496 -60.2445 -121.6379 58.768 156.0499 -24.052 -24.3998 155.4983 156.042 -24.0597 -24.4084 155.4898 2.8737 -117.2971 123.8868 -177.0749 62.7543 -56.0617 -117.2981 123.8859 2.8725 62.7579 -56.0581 -177.0714 179.838 -0.4358 -0.0607 179.6656 -179.7897 0.3009 0.1092 -179.8003 179.838 -0.4358 -0.0608 179.6653 -179.7896 0.3009 0.1093 -179.8001 -0.0487 179.9427 -179.7769 0.2145 -0.0487 179.9428 -179.7768 0.2146 -0.0485 179.9377 179.8607 -0.1531 -0.0486 179.9375 179.8606 -0.1533 0.1099 -179.8927 -179.8815 0.1159 0.11 -179.8927 -179.8815 0.1159 -0.0611 179.9415 179.9527 -0.0447 -0.0611 179.9415 179.9528 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18971 LenP2D= 57701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.06D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00221 0.00311 0.00415 0.00697 0.00776 0.00861 0.00870 0.01037 0.01051 0.01217 0.01283 0.01383 0.01435 0.01597 0.01765 0.01800 0.02020 0.02028 0.02060 0.02064 0.02068 0.02076 0.02093 0.02102 0.02107 0.02110 0.02112 0.02114 0.02121 0.02122 0.02122 0.02123 0.02144 0.03480 0.03792 0.03815 0.04243 0.04374 0.04463 0.05173 0.05716 0.05845 0.06246 0.06323 0.07277 0.07396 0.07416 0.07541 0.08069 0.08135 0.08992 0.09040 0.13544 0.14287 0.15456 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16089 0.16162 0.16322 0.20180 0.20857 0.21997 0.22000 0.22000 0.22030 0.23168 0.23473 0.23685 0.24588 0.24900 0.24969 0.24998 0.25000 0.25000 0.25100 0.25291 0.26024 0.26305 0.27364 0.28233 0.28880 0.29110 0.29413 0.30455 0.30827 0.30983 0.31908 0.33041 0.33080 0.33144 0.33165 0.33168 0.33405 0.33474 0.33512 0.33533 0.33631 0.33639 0.34603 0.34649 0.34759 0.34892 0.34900 0.34906 0.34922 0.34934 0.34942 0.34944 0.35040 0.35481 0.36233 0.36649 0.40159 0.41354 0.41481 0.41610 0.41737 0.42211 0.44934 0.44947 0.45312 0.45745 0.45914 0.45927 0.46045 0.46186 0.46740 0.48849 0.58666 0.59052 0.86696 0.96719 RFO step: Lambda=-1.14502130D-07. 1 2 3 0.00234745 0.00000193 0.00000000 0.00000158 0.00000006 0.00000006 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 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1.80680 1.94385 1.95576 1.95418 1.94054 1.86470 1.80680 1.94385 1.95576 1.95418 1.94054 1.86470 1.97819 2.12941 2.17551 1.97819 2.12941 2.17551 2.08435 2.16529 2.03354 2.08434 2.16529 2.03354 2.09662 2.11338 2.07319 2.09662 2.11338 2.07319 1.89144 1.93487 1.93865 1.91830 1.91924 1.86151 1.93485 1.93867 1.89144 1.86151 1.91830 1.91924 2.10470 2.09459 2.08390 2.10470 2.09459 2.08389 2.10180 2.07187 2.10952 2.10180 2.07187 2.10952 2.09768 2.09083 2.09467 2.09768 2.09083 2.09467 2.10084 2.09002 2.09232 2.10084 2.09002 2.09232 2.08817 2.09780 2.09722 2.08817 2.09780 2.09722 -0.01693 -3.08963 2.18652 0.03420 -2.03040 -1.02570 3.10517 1.04057 -3.13233 0.00713 0.08571 -3.05802 -0.01692 -3.08971 2.18654 0.03422 -2.03039 -1.02559 3.10527 1.04067 -3.13186 0.00692 0.08609 -3.05832 -0.00970 -3.13826 -0.00972 -3.13828 -2.80675 -0.79658 1.38765 -0.79657 1.21360 -2.88535 1.38765 -2.88537 -0.70113 -0.03559 -2.13840 2.05703 -2.14470 2.03567 -0.05208 1.99729 -0.10552 -2.19327 -0.03562 -2.13842 2.05701 -2.14472 2.03567 -0.05209 1.99726 -0.10554 -2.19329 0.03044 -3.12458 2.12621 -1.02881 -2.07256 1.05561 0.03047 -3.12456 2.12624 -1.02879 -2.07253 1.05563 3.12550 -0.01699 -0.00155 3.13914 3.12549 -0.01700 -0.00156 3.13914 -0.00178 -2.10841 2.10834 -3.14113 1.03542 -1.03101 -2.10875 2.10801 -0.00212 1.03580 -1.03063 -3.14076 3.14120 -0.00074 0.00049 -3.14145 -3.14135 -0.00104 -0.00064 3.13966 3.14121 -0.00073 0.00049 -3.14145 -3.14135 -0.00105 -0.00064 3.13966 0.00002 -3.14155 -3.14123 0.00039 0.00001 -3.14155 -3.14123 0.00039 0.00029 3.14096 -3.13998 0.00069 0.00029 3.14096 -3.13999 0.00068 -0.00038 -3.14113 3.14119 0.00044 -0.00038 -3.14113 3.14119 0.00044 0.00022 3.14098 -3.14045 0.00031 0.00022 3.14098 -3.14045 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.008727 0.002348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.048305e-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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 14 5 7 13 6 8 14 11 12 8 9 29 10 30 11 31 32 12 33 34 15 16 17 18 19 21 20 22 35 36 37 38 39 40 23 41 24 42 25 43 26 44 27 45 28 46 27 47 28 48 49 50 1.2709 1.2709 1.4079 1.5046 1.3944 1.4079 1.5046 1.3944 1.3286 1.3286 1.5588 1.5551 1.1015 1.5551 1.1015 1.5287 1.1036 1.1066 1.5287 1.1036 1.1066 1.4675 1.4675 1.5181 1.5181 1.4232 1.4261 1.4232 1.4261 1.0999 1.1037 1.1038 1.1037 1.1038 1.0999 1.411 1.0955 1.411 1.0955 1.4069 1.0946 1.4069 1.0946 1.4133 1.0955 1.4133 1.0955 1.4178 1.0956 1.4178 1.0956 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 4 3 3 3 8 8 9 4 4 4 7 7 10 7 7 7 11 11 31 8 8 8 12 12 33 5 5 9 6 6 10 1 1 3 2 2 4 11 11 19 12 12 20 13 13 13 35 35 36 14 14 14 38 38 39 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 13 13 8 14 14 11 12 8 9 29 9 29 29 7 10 30 10 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 15 15 10 16 16 3 17 17 4 18 18 19 21 21 20 22 22 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 113.5176 122.0935 124.2579 113.5171 122.0923 124.2591 108.0164 108.0169 111.6521 101.5571 109.3186 115.2289 107.1616 111.8302 111.654 101.5573 109.3187 115.2276 107.1614 111.8298 103.5214 111.3797 112.051 111.9734 111.1722 106.8459 103.5214 111.3803 112.0505 111.9736 111.1718 106.8459 113.3374 122.0047 124.6531 113.3373 122.0048 124.6531 119.4267 124.0597 116.5134 119.4277 124.0592 116.513 120.1276 121.0892 118.7832 120.1276 121.0892 118.7833 108.3665 110.841 111.0802 109.906 109.9841 106.6618 110.8432 111.0779 108.3665 106.6618 109.9056 109.9845 120.5916 120.0068 119.4015 120.5916 120.0069 119.4015 120.4243 118.7059 120.8697 120.4243 118.7059 120.8697 120.1882 119.7956 120.0162 120.1882 119.7956 120.0162 120.3702 119.7482 119.8816 120.3701 119.7482 119.8817 119.6425 120.1937 120.1638 119.6425 120.1937 120.1638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 5 5 5 13 13 13 5 5 7 7 8 14 6 6 6 14 14 14 6 6 8 8 3 3 4 4 3 3 3 9 9 9 29 29 29 3 3 3 8 8 8 29 29 29 4 4 4 7 7 7 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 5 5 9 9 6 6 10 10 1 1 1 3 3 3 2 2 2 4 4 4 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 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 25 25 26 26 26 5 5 7 7 7 7 7 7 13 13 13 13 6 6 8 8 8 8 8 8 14 14 14 14 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 11 8 9 29 8 9 29 1 17 1 17 12 12 7 10 30 7 10 30 2 18 2 18 9 15 10 16 4 10 30 4 10 30 4 10 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 15 5 15 5 15 6 16 6 16 6 16 19 21 19 21 20 22 20 22 35 36 37 35 36 37 38 39 40 38 39 40 23 41 23 41 25 43 25 43 24 42 24 42 26 44 26 44 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 -0.9891 -176.9948 125.3295 2.0131 -116.2737 -58.7649 177.9187 59.6319 -179.4727 0.353 4.9594 -175.2149 -0.991 -176.9867 125.3288 2.0129 -116.2735 -58.7759 177.9082 59.6218 -179.5295 0.3782 4.9138 -175.1786 -0.5827 -179.8186 -0.5795 -179.8163 -160.8201 -45.6478 79.5015 -45.6484 69.5239 -165.3268 79.5025 -165.3251 -40.1759 -2.1012 -122.5936 117.7793 -122.9429 116.5647 -3.0624 114.3649 -6.1275 -125.7546 -2.0993 -122.5923 117.7805 -122.9428 116.5642 -3.063 114.3667 -6.1263 -125.7535 1.8032 -178.9845 121.8916 -58.896 -118.6759 60.5364 1.7999 -178.9868 121.8892 -58.8975 -118.6784 60.5349 179.0652 -0.9845 -0.0819 179.8684 179.0651 -0.9851 -0.0831 179.8667 0.0398 -120.6412 120.9643 -179.777 59.542 -58.8525 -120.6006 121.0049 0.0812 59.4965 -58.898 -179.8217 179.9804 -0.0403 0.0289 -179.9918 -179.9875 -0.0633 -0.0365 179.8876 179.9798 -0.0408 0.0289 -179.9917 -179.987 -0.063 -0.0366 179.8874 -0.0004 -179.9976 -179.9799 0.023 -0.0004 -179.9975 -179.9799 0.0229 0.0158 179.9622 -179.9067 0.0397 0.0159 179.9621 -179.9064 0.0398 -0.0208 -179.9744 179.9763 0.0227 -0.0209 -179.9744 179.9763 0.0228 0.0131 179.9668 -179.9332 0.0204 0.0132 179.9667 -179.933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.471982 0.000000 2.258939 4.310085 0.000000 4.310091 2.258940 3.853554 0.000000 3.531813 5.300086 1.381829 4.706756 0.000000 5.300104 3.531813 4.706757 1.381831 5.345238 0.000000 2.860289 2.946896 1.515318 2.517042 2.406706 3.523926 0.000000 2.946912 2.860296 2.517036 1.515318 3.523917 2.406708 1.544373 0.000000 4.301521 3.669969 2.379834 3.067923 2.371341 3.703942 1.547662 2.616584 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7.942618 5.357865 7.939374 5.393756 8.509863 2.369541 4.119520 0.000000 4.954572 3.697726 3.129874 2.600854 3.128361 2.986885 2.221451 2.663617 1.106573 3.022621 2.187086 3.175369 4.445220 3.258694 2.988248 4.238047 5.522295 4.141491 3.066404 4.996560 4.325387 4.993875 4.410503 6.216789 5.357163 6.210474 5.398850 6.746879 2.998001 3.716601 1.774914 0.000000 3.310822 4.966035 3.417552 3.156537 4.304516 3.153694 3.348811 2.210782 4.269554 1.103624 4.705861 2.194870 3.479215 4.452694 5.922022 2.989127 4.497168 5.514570 6.674588 3.056769 6.675583 4.329639 7.942676 4.400436 7.939368 5.357870 8.509894 5.393769 4.119508 2.369545 5.234961 4.104013 0.000000 3.696766 4.954830 2.600759 3.129887 2.986787 3.128370 2.663578 2.221445 3.022590 1.106573 3.175335 2.187080 3.258431 4.445279 4.238051 2.988231 4.140767 5.522439 4.996605 3.066372 4.993857 4.325380 6.216841 4.410475 6.210474 5.357153 6.746910 5.398831 3.716560 2.997988 4.103983 2.806388 1.774913 0.000000 2.576407 7.140413 3.381912 6.668471 3.908934 7.412508 4.694376 5.168284 5.745339 5.205749 5.207160 6.732147 2.136947 7.482427 6.291023 7.610773 1.099908 8.963973 7.627386 7.284614 6.289629 9.017629 8.737980 8.435450 7.596604 9.964359 8.730636 9.712580 4.914936 4.921255 6.450641 6.461156 4.876287 4.873784 0.000000 3.187024 6.862233 2.780881 6.568476 2.784840 7.389511 4.200420 5.166164 4.873704 5.376153 4.048269 6.838993 2.171405 7.276607 4.940439 7.795968 1.103746 8.751292 6.301686 7.599687 4.825362 9.150648 7.321439 8.786793 6.095753 10.152172 7.239683 9.996821 4.413738 5.203496 5.444250 5.735871 5.413946 4.828182 1.804091 0.000000 3.191470 7.099876 2.779832 6.228168 2.773704 6.752787 4.244282 4.793109 4.910380 4.490184 4.068881 5.932776 2.174480 7.219430 4.957172 6.645545 1.103837 8.620924 6.329006 6.208089 4.824291 8.045941 7.345071 7.290096 6.095041 8.901441 7.251361 8.575851 4.817120 4.931168 5.761598 5.493052 4.365188 3.822358 1.805028 1.770697 0.000000 6.861340 3.186839 6.568289 2.780594 7.389482 2.784377 5.166117 4.200032 5.376422 4.873142 6.839191 4.047688 7.276143 2.171434 7.796324 4.939815 8.750695 1.103749 7.600268 6.301019 9.150923 4.824803 8.787450 7.320767 10.152553 6.095192 9.997372 7.239057 5.203570 4.413220 5.414467 4.828455 5.443505 5.735446 9.284541 9.265743 8.983887 0.000000 7.099820 3.191645 6.228768 2.780106 6.753609 2.774091 4.793670 4.244631 4.491083 4.910856 5.933752 4.069350 7.219803 2.174449 6.646682 4.957651 8.621303 1.103834 6.209338 6.329525 8.047070 4.824694 7.291390 7.345581 8.902648 6.095436 8.577126 7.251818 4.931589 4.817250 4.366086 3.823374 5.761934 5.493709 9.331363 8.984875 8.781119 1.770697 0.000000 7.140143 2.576399 6.668915 3.381912 7.413294 3.908906 5.168777 4.694362 5.206809 5.745308 6.733231 5.207115 7.482521 2.136946 7.612129 6.290961 8.964184 1.099908 7.286235 7.627323 9.018940 6.289557 8.437194 8.737907 9.965836 7.596525 9.714245 8.730556 4.921718 4.914573 4.877631 4.874866 6.450341 6.461396 9.557602 9.285409 9.331208 1.804089 1.805031 0.000000 6.920264 5.480104 4.747988 4.971248 4.051874 5.243398 4.225120 5.104847 2.670291 5.406583 2.726555 5.468347 6.137237 5.248764 2.187487 6.220181 6.861401 5.806806 1.095511 6.850255 3.449223 6.734127 2.169961 7.841746 3.919503 7.737154 3.436237 8.248363 4.741624 6.101563 2.483884 2.500906 6.464409 4.905844 7.924919 6.716859 6.752678 6.674483 5.205560 6.285298 0.000000 5.478846 6.920283 4.971107 4.747997 5.243201 4.051874 5.104786 4.225123 5.406495 2.670291 5.468219 2.726555 5.248422 6.137242 6.220072 2.187487 5.805725 6.861351 6.850211 1.095511 6.733967 3.449223 7.841703 2.169960 7.737012 3.919503 8.248275 3.436237 6.101516 4.741652 6.464331 4.905781 2.483928 2.500860 6.283597 6.673787 5.204291 6.716187 6.753216 7.924864 6.803945 0.000000 5.996130 7.652227 3.971433 6.914326 2.576941 7.309726 4.897644 6.023491 4.253405 5.869876 2.725786 6.781481 4.745952 7.690029 2.175159 7.392752 4.397120 8.823744 3.439030 7.219724 1.094585 8.477499 3.922654 8.153117 2.181268 9.280232 3.448013 9.139322 5.553099 6.736538 4.761845 4.753479 6.444064 4.879268 5.431586 3.970171 3.952300 9.502685 8.562846 9.450383 4.348213 6.578530 0.000000 7.651264 5.996116 6.914272 3.971432 7.309686 2.576942 6.023490 4.897644 5.869913 4.253403 6.781515 2.725785 7.689791 4.745926 7.392842 2.175160 8.823065 4.397056 7.219894 3.439030 8.477553 1.094585 8.153310 3.922654 9.280320 2.181268 9.139473 3.448012 6.736560 5.553109 6.444127 4.879322 4.761837 4.753482 9.449253 9.502555 8.561804 3.969707 3.952616 5.431516 6.578741 4.348213 8.835811 0.000000 9.153341 7.920055 6.880315 7.389689 5.866196 7.463650 6.621233 7.522645 5.086223 7.611301 4.677662 7.579278 8.215831 7.667887 3.451712 8.028890 8.642614 8.036061 2.174180 8.481472 3.923612 8.374957 1.095467 9.208873 3.441620 9.108266 2.178608 9.506914 7.145422 8.540531 4.887547 4.901706 8.633825 6.945959 9.741172 8.344882 8.373949 8.886290 7.276770 8.457232 2.493150 8.487283 5.018109 8.286668 0.000000 7.918763 9.153351 7.389549 6.880321 7.463447 5.866196 7.522584 6.621235 7.611211 5.086223 7.579144 4.677662 7.667544 8.215826 8.028770 3.451712 8.034908 8.642551 8.481425 2.174179 8.374772 3.923612 9.208826 1.095467 9.108094 3.441620 9.506808 2.178608 8.540485 7.145450 8.633744 6.945891 4.887576 4.901673 8.455360 8.885499 7.275455 8.344189 8.374480 9.741099 8.487288 2.493150 8.286425 5.018109 9.735185 0.000000 8.491721 9.564720 6.383081 8.826532 4.975928 9.046192 7.082287 8.186991 6.079223 7.959471 4.687423 8.585733 7.250842 9.518418 3.449661 8.977285 6.866786 10.436849 3.919664 8.791743 2.170175 9.839428 3.440148 9.483041 1.095639 10.457442 2.181377 10.295931 7.721111 9.019256 6.365004 6.362641 8.631821 6.939010 7.862934 6.361151 6.349933 11.178250 9.967254 11.024953 5.015138 8.317869 2.512232 10.179382 4.347337 9.567911 0.000000 9.563598 8.491707 8.826452 6.383081 9.046105 4.975928 8.186972 7.082287 7.959470 6.079221 8.585722 4.687423 9.518136 7.250816 8.977325 3.449661 10.435986 6.866716 8.791869 3.919665 9.839425 2.170175 9.483195 3.440148 10.457472 1.095639 10.296035 2.181377 9.019261 7.721128 8.631844 6.939022 6.365003 6.362636 11.023516 11.177923 9.966059 6.360661 6.350259 7.862852 8.318039 5.015138 10.179318 2.512231 9.568123 4.347337 11.229758 0.000000 9.804913 9.677208 7.524095 9.021336 6.222395 9.112763 7.756612 8.790180 6.395850 8.670497 5.408879 8.917408 8.669702 9.513388 3.941428 9.250417 8.656631 10.116979 3.441300 9.342324 3.442420 9.798726 2.180539 9.958346 2.184295 10.384532 1.095499 10.464235 8.355171 9.758366 6.416753 6.422950 9.545424 7.774922 9.728175 8.215862 8.226317 10.925110 9.445333 10.617031 4.339949 9.146088 4.353787 9.948823 2.512228 10.231285 2.514116 10.960269 0.000000 9.675951 9.804910 9.021221 7.524098 9.112609 6.222395 8.790137 7.756613 8.670445 6.395849 8.917327 5.408878 9.513064 8.669686 9.250368 3.941428 10.115926 8.656560 9.342356 3.441300 9.798620 3.442419 9.958391 2.180539 10.384448 2.184295 10.464223 1.095499 9.758343 8.355195 9.545389 7.774886 6.416766 6.422931 10.615294 10.924511 9.444037 8.215243 8.226763 9.728092 9.146169 4.339949 9.948656 4.353786 10.231386 2.512228 10.960147 2.514116 11.092429 0.000000 0.1787937 0.1200109 0.1030084 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= 308 308 309 309 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18892 LenP2D= 57449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.97D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 307 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.84288844425 -1218.58848672953 0.254401714728 -1219.23068775862 -0.642201029096 -1219.34283695581 -0.112149197186 -1219.37034402260 -0.027507066793 -1219.37351956802 -0.003175545417 -1219.37391958346 -0.000400015443 -1219.37396996766 -0.000050384203 -1219.37397910294 -0.000009135279 -1219.37439567512 -0.000416572178 -1219.37441207221 -0.000016397093 -1219.37440857918 0.000003493034 -1219.37441252189 -0.000003942708 -1219.37441267176 -0.000000149871 -1219.37441267414 -0.000000002385 -1219.37441267430 -0.000000000161 -1219.37441267444 -0.000000000136 -1219.37441267440 0.000000000044 -1219.37441267 18 1.214425888360e+03 -7.856354862915e+03 2.914132839869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. 1.96945699e+00 4.79045123e-05 2.53939060e-05 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 8 8 7 7 7 7 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 -0.055850122 -0.046624156 0.012529269 -0.055853530 0.046620161 -0.012528489 -0.004297234 -0.002735844 0.002923506 -0.004298586 0.002734842 -0.002922738 0.006936532 0.017134188 0.007219837 0.006937105 -0.017133857 -0.007218511 -0.018774879 0.004365851 -0.001818603 -0.018775190 -0.004367337 0.001818913 -0.000794761 -0.002357601 -0.002172319 -0.000793689 0.002358815 0.002171933 0.002050337 -0.005423935 -0.007411865 0.002049671 0.005423277 0.007412099 0.050446969 0.029234576 -0.024477882 0.050452648 -0.029227765 0.024473329 -0.014246268 -0.004419932 0.009150458 -0.014246428 0.004419003 -0.009150981 0.003993424 0.014663903 0.010066127 0.003993167 -0.014664184 -0.010065002 -0.000504369 -0.006432230 -0.004492059 -0.000504522 0.006432360 0.004491546 -0.001575931 0.008911907 0.006208141 -0.001576756 -0.008911343 -0.006207122 0.006547813 -0.005598239 -0.005998847 0.006548900 0.005598509 0.005997993 -0.001546838 0.009292677 0.004667071 -0.001545816 -0.009293616 -0.004665006 0.010451224 0.003979008 -0.004709826 0.010450405 -0.003977599 0.004708979 0.011480038 -0.002722779 0.008793154 0.011479420 0.002723688 -0.008793512 0.000817437 0.000020665 0.000689551 -0.000288706 -0.001432968 0.000446356 0.000817456 -0.000021068 -0.000689707 -0.000288994 0.001432459 -0.000446229 -0.001735109 -0.003480244 -0.001439249 0.000662896 0.000817492 -0.002549708 0.002242911 -0.000807564 -0.001299136 0.000662844 -0.000818732 0.002549622 0.002242191 0.000808030 0.001299811 -0.001735346 0.003479990 0.001439499 -0.000756287 -0.004023018 -0.001074887 -0.000756049 0.004023111 0.001074395 -0.002550033 -0.000384086 0.001032566 -0.002550172 0.000383678 -0.001032497 0.002913874 -0.002150993 -0.002325012 0.002914055 0.002151275 0.002324437 0.000626601 0.004199578 0.000817391 0.000626676 -0.004199920 -0.000816987 0.003750250 0.002095528 -0.001719226 0.003750771 -0.002095561 0.001719417 0.055853530 0.012583870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.39385141327 -1219.39386464792 -0.000013234655 -1219.39386455683 0.000000091098 -1219.39386467024 -0.000000113410 -1219.39386467889 -0.000000008652 -1219.39386468018 -0.000000001288 -1219.39386468021 -0.000000000032 -1219.39386468023 -0.000000000025 -1219.39386468 8 1.213445529123e+03 -7.822237687276e+03 2.897561895682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 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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 O O N N N N 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 -0.234439 -0.234441 -0.235659 -0.235661 -0.020312 -0.020309 -0.109991 -0.109987 -0.600231 -0.600228 0.025744 0.025739 0.261002 0.261002 0.371953 0.371962 -0.778303 -0.778301 -0.375164 -0.375169 -0.387821 -0.387826 -0.249719 -0.249714 -0.232465 -0.232462 -0.238448 -0.238450 0.337105 0.337104 0.272233 0.250194 0.272233 0.250194 0.247048 0.247555 0.252034 0.247553 0.252037 0.247047 0.232818 0.232816 0.262373 0.262371 0.233048 0.233048 0.233839 0.233839 0.235606 0.235606 0.00000 -14.04799 -10.00678 -10.00677 -9.95960 -9.95959 -9.95883 -9.95875 -9.93345 -9.93345 -9.92602 -9.92601 -9.92035 -9.92034 -9.91887 -9.91886 -9.91851 -9.91850 -9.91754 -9.91754 -9.91573 -9.91573 -9.89755 -9.89754 -0.97677 -0.97275 -0.93203 -0.93139 -0.80304 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74053 -18.74053 -14.06855 -14.06855 -14.04800 -14.04799 -10.00678 -10.00677 -9.95960 -9.95959 -9.95883 -9.95875 -9.93345 -9.93345 -9.92602 -9.92601 -9.92035 -9.92034 -9.91887 -9.91886 -9.91851 -9.91850 -9.91754 -9.91754 -9.91573 -9.91573 -9.89755 -9.89754 -0.97677 -0.97275 -0.93203 -0.93139 -0.80304 -0.80085 -0.77894 -0.77415 -0.75645 -0.70911 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280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85919 0.97084 0.87413 1.04335 1.10238 1.22993 0.30134 0.33189 0.43141 1.13252 0.85919 0.97084 0.87412 1.04325 1.10253 1.22988 0.30123 0.33202 0.43139 1.15934 0.83086 0.83529 0.72584 1.00186 1.00572 1.02859 0.18341 0.24935 0.19961 1.15934 0.83086 0.83529 0.72585 1.00190 1.00573 1.02853 0.18338 0.24936 0.19963 1.15997 0.82997 0.89945 0.83801 0.84456 0.97773 1.02141 0.08825 0.21336 0.16045 1.15997 0.82997 0.89945 0.83801 0.84457 0.97774 1.02139 0.08827 0.21337 0.16042 1.17439 0.81397 0.73425 0.60256 0.95805 0.82145 0.80361 0.15141 0.01323 0.03523 1.17439 0.81397 0.73425 0.60256 0.95807 0.82143 0.80361 0.15143 0.01322 0.03521 1.17421 0.81411 0.71930 0.69152 0.87892 0.89634 0.92349 0.13878 0.15022 0.20743 1.17421 0.81411 0.71930 0.69152 0.87892 0.89634 0.92349 0.13877 0.15022 0.20744 1.17440 0.81385 0.76778 0.40354 0.87063 0.85139 0.83971 0.02528 0.11780 0.08427 1.17440 0.81385 0.76778 0.40354 0.87063 0.85138 0.83972 0.02530 0.11781 0.08425 1.17456 0.81417 0.79783 0.22829 0.79735 0.85223 0.82811 0.09740 0.06818 0.10179 1.17456 0.81417 0.79782 0.22831 0.79740 0.85222 0.82808 0.09729 0.06825 0.10186 1.17434 0.81384 0.75339 0.46468 0.85401 0.86747 0.88883 0.01801 -0.02922 -0.14192 1.17434 0.81384 0.75339 0.46468 0.85401 0.86747 0.88882 0.01801 -0.02923 -0.14192 1.17418 0.81429 0.72693 0.70861 0.94309 0.89127 0.90710 0.21574 0.17151 0.20891 1.17418 0.81429 0.72693 0.70862 0.94311 0.89119 0.90715 0.21577 0.17147 0.20892 1.17438 0.81399 0.75088 0.57475 0.86311 0.87156 0.87799 0.11561 0.19908 0.12307 1.17438 0.81399 0.75088 0.57475 0.86311 0.87156 0.87799 0.11561 0.19908 0.12306 1.17438 0.81401 0.75344 0.55418 0.85862 0.84781 0.90272 0.13109 0.12805 0.20258 1.17438 0.81401 0.75344 0.55418 0.85862 0.84781 0.90273 0.13108 0.12806 0.20258 1.17441 0.81410 0.75384 0.53227 0.85603 0.85438 0.89596 0.10949 0.07895 0.17778 1.17441 0.81410 0.75384 0.53226 0.85603 0.85438 0.89596 0.10948 0.07896 0.17778 1.17441 0.81413 0.75454 0.53140 0.85707 0.86939 0.87829 0.10096 0.18854 0.06091 1.17441 0.81413 0.75454 0.53139 0.85707 0.86939 0.87829 0.10097 0.18854 0.06089 1.17443 0.81415 0.75725 0.52948 0.86713 0.85477 0.87541 0.18407 0.11773 0.05867 1.17443 0.81415 0.75725 0.52948 0.86714 0.85476 0.87541 0.18407 0.11772 0.05868 0.51002 0.15230 0.51002 0.15227 0.50873 0.21748 0.50864 0.23212 0.50873 0.21746 0.50864 0.23214 0.50612 0.24684 0.50370 0.24907 0.50421 0.25277 0.50370 0.24905 0.50421 0.25279 0.50612 0.24684 0.51828 0.24050 0.51828 0.24050 0.51314 0.22147 0.51314 0.22147 0.51573 0.25464 0.51573 0.25465 0.51567 0.25398 0.51567 0.25398 0.51544 0.25183 0.51544 0.25183 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 O O N N N N 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 -0.276988 -0.276964 -0.219869 -0.219876 -0.033141 -0.033143 -0.108167 -0.108138 -0.594318 -0.594324 0.051356 0.051347 0.240092 0.240033 0.336587 0.336585 -0.761627 -0.761633 -0.364413 -0.364413 -0.366900 -0.366902 -0.247212 -0.247213 -0.229631 -0.229631 -0.233083 -0.233085 0.337679 0.337718 0.273789 0.259241 0.273814 0.259223 0.247040 0.247227 0.243028 0.247250 0.242997 0.247039 0.241217 0.241217 0.265393 0.265393 0.229623 0.229622 0.230351 0.230350 0.232731 0.232729 0.00000 2.33417339e+00 5.92824105e-04 -5.71258278e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9329 0.0015 -0.0001 5.9329 -179.6776 -149.0186 -153.7727 -0.0041 -0.0013 1.1835 -18.8546 11.8044 7.0502 -0.0041 -0.0013 1.1835 124.8961 -0.0047 0.0097 51.9055 0.0259 0.0139 55.4298 0.0088 0.0034 -30.6816 -5058.1501 -7841.0733 -3213.7829 -0.2653 -0.1263 -0.0847 885.1472 -0.0671 715.9896 -1740.7026 -1326.3267 -1887.4408 45.3605 -0.0378 -0.0666 0 -1219.3938647 5.328E-9 3.163E-5 -14.0179626,8.7762902,5.2416724,-0.0030153,-0.0009846,0.8799144 C01 [X(C22H22N4O2)] 2.3341734 0.0005928 -0.0000571 @ 0.000036886 0.000066485 -0.000039159 0.000084688 -0.000018382 0.000008536 -0.000042132 -0.000037487 -0.000070477 -0.000016025 0.000063585 0.000051931 0.000025023 0.000031680 -0.000035672 0.000036718 -0.000022959 0.000026608 0.000000727 0.000096016 -0.000019052 -0.000002371 -0.000105627 0.000019609 0.000037474 -0.000031795 0.000040717 0.000041216 0.000032178 -0.000045163 -0.000032959 0.000012358 0.000033085 -0.000035632 -0.000011381 -0.000032748 -0.000016041 -0.000069069 0.000147090 -0.000130563 -0.000037529 -0.000051243 0.000026120 -0.000001580 -0.000009646 0.000023427 -0.000001133 0.000010950 -0.000023651 -0.000041932 -0.000093116 0.000010839 0.000073688 0.000064453 -0.000017349 -0.000007756 0.000006412 -0.000017313 0.000007601 -0.000006480 -0.000019359 -0.000027806 -0.000000993 -0.000019244 0.000027805 0.000001267 -0.000003636 -0.000003465 -0.000009662 -0.000003038 0.000003656 0.000009173 0.000012594 0.000014790 -0.000005184 0.000012634 -0.000014629 0.000005268 0.000004279 -0.000002844 -0.000002102 0.000004273 0.000002852 0.000002166 0.000004798 -0.000026748 -0.000001296 0.000008669 0.000025973 -0.000002097 -0.000006391 0.000011197 -0.000013566 -0.000011207 0.000000655 -0.000021087 -0.000007935 -0.000011379 0.000012245 -0.000010944 -0.000000155 0.000022245 0.000000440 0.000018086 0.000009882 0.000006275 0.000017521 0.000005681 0.000000410 0.000006060 0.000006494 0.000003946 -0.000007600 0.000001217 0.000003556 -0.000015183 -0.000014502 0.000002896 -0.000015665 -0.000012140 0.000003710 -0.000002983 -0.000007562 0.000003603 0.000002855 0.000007888 0.000005243 0.000006393 -0.000003332 0.000005312 -0.000006219 0.000003216 0.000001753 -0.000004318 -0.000004645 0.000001801 0.000004319 0.000004748 0.000000959 0.000000216 -0.000004566 0.000001046 -0.000000274 0.000004551 0.000002212 0.000000450 -0.000005861 0.000002264 -0.000000520 0.000005919 352.26099999999974 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271076 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4172.inp" -scrdir="/scratch/" chk=000271076-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 000271076 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000060 0.062719 0.024490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.8363592251 324 760 324 99 99 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753035 0.000000 2.302351 4.429361 0.000000 4.428869 2.302366 3.838019 0.000000 3.597745 5.363358 1.407920 4.679457 0.000000 5.362593 3.597750 4.679430 1.407920 5.325993 0.000000 2.870852 2.997965 1.504644 2.534724 2.436559 3.592646 0.000000 2.997380 2.870871 2.534690 1.504650 3.592628 2.436556 1.558812 0.000000 4.326612 3.537557 2.370601 2.982460 2.389851 3.737363 1.555074 2.629562 0.000000 3.536518 4.326635 2.982383 2.370610 3.737292 2.389849 2.629543 1.555074 3.300502 0.000000 4.511279 4.979682 2.214641 4.314540 1.328635 4.891104 2.422148 3.621824 1.528696 3.873071 0.000000 4.978690 4.511288 4.314470 2.214647 4.891037 1.328635 3.621810 2.422148 3.873078 1.528695 4.675092 0.000000 1.270870 5.107961 1.394415 4.618245 2.452094 5.470032 2.563292 3.146803 3.731597 3.483364 3.539085 4.979532 0.000000 5.107782 1.270870 4.618362 1.394418 5.470219 2.452082 3.146956 2.563314 3.483632 3.731610 4.979783 3.539082 5.400840 0.000000 5.924747 6.144666 3.624161 5.469096 2.446531 5.850943 3.850731 4.975913 2.653604 5.054964 1.467493 5.634697 4.868509 6.075394 0.000000 6.143544 5.924751 5.469002 3.624166 5.850834 2.446531 4.975884 3.850732 5.054940 2.653603 5.634658 1.467493 6.075106 4.868500 6.371701 0.000000 2.465886 6.587561 2.477662 6.045880 2.824991 6.777731 3.908927 4.574009 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3.822358 1.805028 1.770698 0.000000 6.861340 3.186839 6.568290 2.780594 7.389482 2.784377 5.166117 4.200031 5.376422 4.873142 6.839191 4.047688 7.276143 2.171434 7.796323 4.939815 8.750696 1.103748 7.600268 6.301019 9.150922 4.824803 8.787449 7.320768 10.152553 6.095193 9.997371 7.239057 5.203569 4.413220 5.414466 4.828455 5.443505 5.735446 9.284542 9.265743 8.983887 0.000000 7.099821 3.191646 6.228770 2.780106 6.753610 2.774092 4.793671 4.244631 4.491084 4.910857 5.933753 4.069351 7.219804 2.174450 6.646682 4.957651 8.621304 1.103835 6.209339 6.329525 8.047070 4.824694 7.291390 7.345582 8.902649 6.095436 8.577126 7.251818 4.931589 4.817250 4.366087 3.823375 5.761935 5.493710 9.331365 8.984875 8.781119 1.770697 0.000000 7.140143 2.576399 6.668916 3.381912 7.413293 3.908906 5.168777 4.694362 5.206809 5.745308 6.733231 5.207115 7.482521 2.136946 7.612129 6.290961 8.964184 1.099907 7.286236 7.627322 9.018940 6.289557 8.437194 8.737907 9.965837 7.596525 9.714246 8.730555 4.921718 4.914573 4.877631 4.874866 6.450341 6.461396 9.557603 9.285409 9.331209 1.804088 1.805031 0.000000 6.920265 5.480105 4.747989 4.971249 4.051874 5.243399 4.225121 5.104847 2.670291 5.406584 2.726555 5.468348 6.137238 5.248764 2.187487 6.220181 6.861401 5.806806 1.095512 6.850256 3.449223 6.734127 2.169960 7.841746 3.919503 7.737154 3.436237 8.248363 4.741625 6.101563 2.483885 2.500906 6.464410 4.905845 7.924920 6.716858 6.752679 6.674483 5.205561 6.285298 0.000000 5.478846 6.920283 4.971107 4.747998 5.243201 4.051874 5.104786 4.225123 5.406496 2.670292 5.468219 2.726556 5.248422 6.137242 6.220072 2.187487 5.805726 6.861352 6.850211 1.095511 6.733967 3.449224 7.841703 2.169960 7.737012 3.919504 8.248276 3.436236 6.101516 4.741652 6.464331 4.905781 2.483928 2.500860 6.283597 6.673787 5.204291 6.716187 6.753217 7.924865 6.803946 0.000000 5.996129 7.652227 3.971433 6.914326 2.576941 7.309726 4.897644 6.023491 4.253405 5.869876 2.725785 6.781480 4.745952 7.690029 2.175159 7.392752 4.397120 8.823744 3.439029 7.219725 1.094585 8.477499 3.922654 8.153117 2.181268 9.280232 3.448013 9.139322 5.553099 6.736538 4.761845 4.753478 6.444064 4.879268 5.431586 3.970170 3.952300 9.502685 8.562846 9.450383 4.348213 6.578531 0.000000 7.651263 5.996115 6.914272 3.971431 7.309685 2.576941 6.023490 4.897642 5.869913 4.253403 6.781515 2.725785 7.689791 4.745926 7.392841 2.175160 8.823065 4.397056 7.219894 3.439030 8.477552 1.094585 8.153310 3.922655 9.280320 2.181269 9.139473 3.448012 6.736559 5.553109 6.444127 4.879322 4.761836 4.753481 9.449253 9.502554 8.561804 3.969707 3.952615 5.431515 6.578741 4.348213 8.835811 0.000000 9.153341 7.920055 6.880315 7.389689 5.866196 7.463650 6.621233 7.522645 5.086223 7.611301 4.677662 7.579278 8.215831 7.667887 3.451712 8.028889 8.642614 8.036061 2.174179 8.481472 3.923612 8.374957 1.095467 9.208874 3.441621 9.108266 2.178608 9.506914 7.145422 8.540531 4.887547 4.901706 8.633825 6.945959 9.741173 8.344882 8.373949 8.886289 7.276770 8.457231 2.493150 8.487283 5.018109 8.286667 0.000000 7.918762 9.153351 7.389550 6.880322 7.463447 5.866196 7.522585 6.621235 7.611211 5.086223 7.579145 4.677662 7.667544 8.215827 8.028770 3.451712 8.034909 8.642551 8.481425 2.174179 8.374773 3.923612 9.208826 1.095467 9.108094 3.441620 9.506809 2.178608 8.540485 7.145450 8.633745 6.945891 4.887575 4.901674 8.455361 8.885499 7.275455 8.344190 8.374480 9.741099 8.487289 2.493150 8.286425 5.018109 9.735185 0.000000 8.491720 9.564720 6.383081 8.826532 4.975928 9.046192 7.082287 8.186990 6.079222 7.959471 4.687423 8.585732 7.250842 9.518417 3.449661 8.977284 6.866786 10.436849 3.919663 8.791743 2.170175 9.839428 3.440147 9.483041 1.095638 10.457442 2.181376 10.295930 7.721111 9.019256 6.365004 6.362640 8.631820 6.939009 7.862934 6.361150 6.349934 11.178249 9.967254 11.024953 5.015137 8.317869 2.512232 10.179382 4.347336 9.567911 0.000000 9.563597 8.491707 8.826452 6.383081 9.046104 4.975927 8.186972 7.082286 7.959470 6.079221 8.585722 4.687422 9.518136 7.250816 8.977324 3.449660 10.435985 6.866716 8.791869 3.919664 9.839424 2.170174 9.483194 3.440148 10.457472 1.095638 10.296034 2.181376 9.019260 7.721128 8.631844 6.939022 6.365003 6.362635 11.023515 11.177923 9.966059 6.360661 6.350259 7.862851 8.318039 5.015138 10.179318 2.512231 9.568123 4.347336 11.229757 0.000000 9.804913 9.677209 7.524096 9.021337 6.222396 9.112763 7.756613 8.790180 6.395850 8.670498 5.408879 8.917408 8.669703 9.513388 3.941429 9.250417 8.656632 10.116979 3.441299 9.342325 3.442421 9.798726 2.180539 9.958347 2.184296 10.384532 1.095500 10.464235 8.355171 9.758367 6.416753 6.422950 9.545425 7.774923 9.728176 8.215862 8.226318 10.925110 9.445333 10.617031 4.339950 9.146088 4.353787 9.948823 2.512228 10.231286 2.514116 10.960269 0.000000 9.675950 9.804910 9.021221 7.524099 9.112609 6.222394 8.790137 7.756612 8.670445 6.395849 8.917328 5.408878 9.513065 8.669686 9.250368 3.941428 10.115926 8.656560 9.342356 3.441299 9.798620 3.442420 9.958392 2.180539 10.384449 2.184295 10.464224 1.095500 9.758343 8.355195 9.545389 7.774886 6.416766 6.422931 10.615295 10.924511 9.444037 8.215243 8.226763 9.728091 9.146170 4.339949 9.948657 4.353787 10.231387 2.512228 10.960147 2.514116 11.092429 0.000000 C22H22N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:17,18,27,28,23,25,24,26,19,21,20,22,9,10,13,14,15,16,11,12,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;s7;s8;s5s9;s6s10;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1787937 0.1200109 0.1030084 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= 22578 NPrTT= 116094 LenC2= 18892 LenP2D= 57449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.97D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 307 307 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.86285253913 -1217.55673923970 1.306113299426 -1218.62845321556 -1.071713975859 -1219.23016988927 -0.601716673712 -1219.28980353937 -0.059633650101 -1219.38550918154 -0.095705642168 -1219.39278396185 -0.007274780311 -1219.39359287687 -0.000808915016 -1219.39374875343 -0.000155876564 -1219.39375531761 -0.000006564175 -1219.39393185727 -0.000176539661 -1219.39394488913 -0.000013031860 -1219.39394065605 0.000004233080 -1219.39394566941 -0.000005013359 -1219.39394583412 -0.000000164714 -1219.39394584099 -0.000000006872 -1219.39394584122 -0.000000000226 -1219.39394584118 0.000000000040 -1219.39394584121 -0.000000000035 -1219.39394584 19 1.213445149589e+03 -7.822237223049e+03 2.897561768394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.06D+03 2.07D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 2.99D+02 3.34D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.18D+00 9.56D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 4.87D-04 1.39D-03. 105 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 9.45D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 9.08D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.59D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 713 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.817 -0.012 328.049 10.223 0.003 290.875 454.881 -0.038 693.170 33.997 0.003 630.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11779.400S 2018-03-16T09:13:21.000+01:00 -18.74054 -18.74054 -14.06855 -14.06854 -14.04800 -14.04799 -10.00679 -10.00678 -9.95959 -9.95958 -9.95884 -9.95877 -9.93345 -9.93344 -9.92603 -9.92602 -9.92035 -9.92034 -9.91887 -9.91886 -9.91851 -9.91850 -9.91754 -9.91754 -9.91573 -9.91573 -9.89755 -9.89754 -0.97677 -0.97275 -0.93203 -0.93139 -0.80304 -0.80085 -0.77894 -0.77415 -0.75646 -0.70911 -0.69860 -0.69710 -0.68699 -0.68571 -0.66791 -0.66561 -0.61497 -0.59660 -0.59104 -0.57357 -0.55477 -0.55472 -0.53256 -0.53130 -0.49708 -0.49099 -0.47745 -0.47494 -0.47312 -0.43831 -0.43746 -0.43380 -0.43248 -0.41580 -0.41500 -0.40421 -0.39900 -0.39698 -0.39582 -0.39285 -0.39060 -0.38979 -0.38442 -0.38411 -0.37445 -0.35795 -0.35533 -0.35426 -0.34733 -0.34554 -0.34490 -0.34112 -0.33945 -0.32738 -0.32461 -0.31826 -0.31541 -0.31158 -0.31108 -0.30262 -0.30071 -0.26138 -0.25361 -0.25263 -0.24946 -0.23871 -0.23865 -0.21183 -0.20750 -0.19822 -0.19161 -0.09287 -0.09136 -0.04863 -0.04860 -0.02736 -0.02592 -0.00745 -0.00063 0.05746 0.06095 0.07345 0.07520 0.08466 0.08647 0.09511 0.09796 0.09948 0.10084 0.10922 0.11153 0.11843 0.12039 0.12159 0.12592 0.13093 0.13217 0.13288 0.13370 0.14289 0.15171 0.15231 0.15437 0.16230 0.17306 0.17879 0.17925 0.18145 0.18229 0.18367 0.18789 0.19947 0.20003 0.20877 0.20994 0.21653 0.21672 0.22632 0.23768 0.24387 0.24580 0.25327 0.25741 0.26135 0.26398 0.26405 0.26554 0.26874 0.27208 0.27519 0.28094 0.28157 0.28403 0.28960 0.29124 0.30215 0.30420 0.30816 0.31413 0.31474 0.31763 0.32616 0.33171 0.33391 0.33811 0.34273 0.34889 0.35551 0.35950 0.36136 0.36193 0.37123 0.37411 0.37826 0.37864 0.38226 0.38310 0.39072 0.39223 0.39740 0.40255 0.40436 0.40791 0.41340 0.42055 0.43674 0.43725 0.44029 0.44469 0.44749 0.45267 0.46776 0.47009 0.47071 0.47643 0.48068 0.48616 0.49213 0.49318 0.51305 0.52228 0.52438 0.53051 0.53753 0.55166 0.57353 0.58292 0.58417 0.58787 0.59323 0.59856 0.61349 0.61418 0.61618 0.63098 0.63696 0.64201 0.65517 0.65694 0.66280 0.67680 0.67941 0.69462 0.70704 0.70804 0.71586 0.72113 0.73539 0.75745 0.78792 0.80017 0.83045 0.83951 0.84322 0.85341 0.86455 0.88442 0.88964 0.89688 0.90400 0.91216 0.91796 0.93352 0.94343 0.95250 0.95293 0.96344 0.97319 0.98036 0.99294 1.00799 1.03224 1.04475 1.04603 1.06665 1.07166 1.07523 1.08064 1.09551 1.09673 1.11173 1.12541 1.13055 1.14019 1.14948 1.17312 1.18141 1.18989 1.20658 1.21384 1.22456 1.28041 1.28388 1.29029 1.29644 1.30675 1.31919 1.34304 1.37054 1.41932 1.47965 1.48124 1.51346 1.52861 1.55890 1.60214 1.69003 1.69492 22.31760 22.31837 22.40270 22.41563 22.50389 22.50497 22.52804 22.54502 22.54864 22.59845 22.59907 22.62078 22.62116 22.63099 22.65393 22.65953 22.67487 22.67975 22.71599 22.71623 22.77029 22.77067 31.45602 31.47757 31.54850 31.55196 41.55915 41.55952 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 O O N N N N 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 -0.276969 -0.276946 -0.219796 -0.219802 -0.033114 -0.033118 -0.108513 -0.108480 -0.594192 -0.594199 0.051460 0.051452 0.240010 0.239950 0.336537 0.336535 -0.761573 -0.761579 -0.364451 -0.364451 -0.366880 -0.366881 -0.247233 -0.247234 -0.229645 -0.229645 -0.233028 -0.233029 0.337782 0.337819 0.273763 0.259251 0.273788 0.259232 0.247028 0.247226 0.243035 0.247250 0.243004 0.247027 0.241188 0.241188 0.265412 0.265412 0.229633 0.229632 0.230364 0.230362 0.232710 0.232709 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 26 27 28 O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.276969 -0.276946 -0.219796 -0.219802 -0.033114 -0.033118 0.229269 0.229340 -0.061179 -0.061179 0.051460 0.051452 0.240010 0.239950 0.336537 0.336535 -0.024284 -0.024299 -0.123263 -0.123263 -0.101467 -0.101469 -0.017600 -0.017602 0.000719 0.000717 -0.000318 -0.000321 0.00000 -7.85115339e-04 2.33391554e+00 -1.87094576e-04 2.77816732e+02 -1.22675762e-02 3.28049380e+02 1.02232634e+01 3.19344230e-03 2.90875395e+02 -0.0009 -0.0008 -0.0005 4.8181 5.1927 8.1827 11.5523 23.6962 34.2483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4629 23.6702 34.2075 44.3727 51.9755 60.6625 77.6498 81.5861 94.4851 99.7787 102.4090 107.5668 110.9258 134.9561 137.1278 163.6920 185.7016 222.1454 224.6613 264.7104 293.3700 297.8120 327.7267 345.1741 383.9816 402.3702 403.1160 403.9615 409.9980 423.7011 463.1054 470.1917 538.9976 547.7231 566.0190 568.0616 568.5160 596.4209 598.7263 605.6774 616.0573 616.3172 635.9710 678.5848 684.7250 697.3601 697.7279 769.4739 773.4611 778.1489 828.2820 852.9222 853.4419 857.7805 859.5552 897.4586 926.9270 927.8732 938.4525 950.4668 969.7327 981.7317 984.5093 984.5374 987.2652 987.4080 1003.0912 1003.5092 1009.6210 1010.1039 1030.8068 1032.5866 1032.8475 1034.9447 1035.5798 1077.8761 1082.1093 1087.4074 1087.7448 1100.9181 1114.1113 1122.9496 1158.2815 1174.1461 1174.2236 1178.1694 1190.5799 1191.0686 1248.2867 1257.9654 1268.1521 1306.2974 1308.3885 1309.7049 1312.9601 1325.1638 1329.8038 1362.0956 1381.5202 1381.6825 1382.4140 1382.5913 1407.1478 1407.6585 1438.1029 1438.1999 1445.9986 1446.2461 1453.2847 1453.3114 1461.0973 1467.4134 1491.5469 1492.3384 1538.6968 1538.9293 1584.1977 1584.2400 1588.8974 1590.2343 1614.0310 1614.0989 2998.0456 2998.5187 3005.1874 3005.2004 3052.4155 3053.9699 3069.3938 3078.7563 3091.8359 3091.8421 3128.7063 3128.7333 3136.4104 3136.4156 3137.1233 3137.1428 3148.6516 3148.6739 3159.3726 3159.4226 3170.4125 3170.4727 6.4083 4.5260 3.6634 4.0475 4.6547 4.7646 3.7534 2.9428 2.1493 1.2115 1.5871 3.8504 4.6548 6.0450 3.8721 3.8674 5.3751 3.6944 4.2911 3.7409 7.7281 7.1708 5.5410 4.5707 4.1271 3.2922 2.8287 3.6481 4.1394 4.4526 3.6522 4.5502 2.5964 2.9530 3.2560 3.1629 6.0717 4.9089 4.2556 5.4799 6.2586 6.2432 4.1069 6.6506 4.3855 1.7911 1.7659 2.2965 1.8119 2.5810 5.9467 1.2535 1.2533 7.7180 6.9517 3.9031 1.4798 1.4797 2.3158 1.9193 2.3087 2.1005 1.3866 1.3828 5.7997 5.7421 1.3559 1.3337 3.8805 4.2763 2.4066 1.6516 1.6744 1.9799 1.9993 2.4516 2.3960 1.9426 1.7978 4.3797 3.6117 1.5967 1.4904 1.0597 1.0564 1.3521 1.1197 1.1222 1.4329 1.6704 1.3213 1.6790 2.4318 1.9484 1.3723 1.7483 1.8320 1.4494 1.2968 1.4261 3.8526 4.8838 4.9976 4.5750 2.1834 2.1911 1.1818 1.1784 1.0474 1.0474 1.1991 1.2122 2.4354 2.3061 6.5229 6.8335 6.3656 6.2411 6.9726 7.0789 5.9857 5.9785 1.0637 1.0635 1.0365 1.0365 1.0967 1.0982 1.0879 1.0894 1.0969 1.0969 1.0848 1.0848 1.0879 1.0879 1.1013 1.1013 1.0928 1.0928 1.0961 1.0961 1.1012 1.1012 0.0005 0.0015 0.0025 0.0047 0.0074 0.0103 0.0133 0.0115 0.0113 0.0071 0.0098 0.0262 0.0337 0.0649 0.0429 0.0611 0.1092 0.1074 0.1276 0.1544 0.3919 0.3747 0.3506 0.3209 0.3585 0.3140 0.2708 0.3507 0.4100 0.4710 0.4615 0.5927 0.4444 0.5220 0.6146 0.6014 1.1562 1.0288 0.8988 1.1844 1.3995 1.3972 0.9787 1.8044 1.2114 0.5132 0.5065 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