Gaussian 09 GINC-KIMIK2073 CBGUSER 000076263 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.2903999999997 0 1 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3691.inp" -scrdir="/scratch/" chk=000076263.chk nprocshared=4 mem=3GB #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 000076263 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 11 12 7 19 33 8 20 34 6 7 11 8 12 13 14 10 11 15 12 16 14 31 32 17 35 18 36 18 37 38 21 23 22 24 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 47 48 1.2246 1.2245 1.4138 1.4061 1.0156 1.4138 1.4061 1.0156 1.3965 1.4 1.4772 1.4 1.4772 1.3951 1.3951 1.3965 1.477 1.4 1.4772 1.4001 1.3935 1.0867 1.0867 1.3951 1.0867 1.3952 1.0867 1.3935 1.0862 1.0862 1.3972 1.3971 1.3971 1.3972 1.3949 1.0871 1.3949 1.0872 1.3949 1.0866 1.3948 1.0866 1.3947 1.0861 1.3947 1.0861 1.395 1.086 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 8 8 20 6 6 7 5 5 8 3 3 5 4 4 6 10 10 11 9 9 12 1 1 5 2 2 6 7 7 14 8 8 13 9 9 17 10 10 18 15 15 18 16 16 17 3 3 21 4 4 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 19 33 33 20 34 34 7 11 11 8 12 12 5 13 13 6 14 14 11 15 15 12 16 16 5 9 9 6 10 10 14 31 31 13 32 32 17 35 35 18 36 36 18 37 37 17 38 38 21 23 23 22 24 24 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 27 47 47 28 48 48 132.5293 113.694 113.7051 132.5242 113.6962 113.7106 119.9196 120.4724 119.6079 119.9099 120.4837 119.6064 123.1577 116.8588 119.9836 123.1512 116.8642 119.9847 120.4802 119.9122 119.6075 120.4808 119.9187 119.6005 122.3368 118.618 119.0452 122.3412 118.6212 119.0376 120.0995 122.021 117.8386 120.1027 122.0189 117.8379 119.984 121.4763 118.5397 119.9789 121.4807 118.5404 120.1071 119.9492 119.9437 120.0991 119.9477 119.9533 120.1644 120.1497 119.6859 120.1659 120.1469 119.6872 120.1591 120.5797 119.2612 120.1595 120.5789 119.2616 120.151 121.5686 118.2609 120.1477 121.571 118.2615 119.9981 120.0123 119.9896 119.9956 120.0072 119.9972 120.0017 120.0204 119.9768 120.0027 120.0203 119.9759 120.0043 120.0006 119.995 120.0073 119.9967 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 33 33 7 7 33 33 20 20 34 34 8 8 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 7 7 31 31 9 9 35 35 10 10 36 36 15 15 37 37 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 39 39 20 20 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 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 27 27 27 27 28 28 28 28 7 7 7 7 19 19 19 19 8 8 8 8 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 5 13 5 13 21 23 21 23 6 14 6 14 22 24 22 24 8 12 8 12 3 13 3 13 1 9 1 9 4 14 4 14 2 10 2 10 14 31 14 31 13 32 13 32 12 16 12 16 1 5 1 5 17 35 17 35 2 6 2 6 18 36 18 36 8 32 8 32 18 37 18 37 17 38 17 38 16 38 16 38 25 39 25 39 27 41 27 41 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 25 47 25 47 26 48 26 48 150.0385 -29.9451 -33.2993 146.7171 149.9523 -30.0318 -26.7096 153.3063 -149.9588 30.0541 33.318 -146.6691 -150.0478 29.966 26.6751 -153.3112 -0.0225 179.9769 179.9621 -0.0384 -179.9724 0.0107 0.0428 -179.9741 179.9885 0.0386 -0.0268 -179.9767 -179.971 0.0157 0.0295 -179.9837 -179.9114 0.0233 0.088 -179.9772 179.9922 -2.3841 0.0081 177.6317 179.9905 2.3536 0.003 -177.6339 0.0093 -179.9803 179.9895 0.0 -179.9755 -0.0237 0.0442 179.996 -0.0019 -179.9987 179.9786 -0.0183 179.9287 -0.0084 -0.0817 179.9812 0.0073 -179.9953 -179.9824 0.0151 -0.0149 177.7194 -177.7365 -0.0022 -0.0036 -179.99 179.9934 0.007 -0.0127 179.9924 179.9898 -0.0051 0.0109 -179.9943 179.9973 -0.0079 -179.9697 -0.0432 0.0145 179.941 179.9745 -1.6621 -0.0097 178.3537 -179.9684 0.0644 0.0179 -179.9492 179.975 1.6231 -0.0114 -178.3632 -0.0119 -179.9989 -179.9393 0.0736 -0.0096 179.9791 179.958 -0.0533 0.0023 179.6294 -178.4146 1.2125 -0.0035 -179.623 178.4023 -1.2172 0.0044 -179.9119 179.9914 0.0752 -0.0053 179.9157 -179.994 -0.073 0.0004 179.9166 -179.6268 0.2894 0.0118 -179.9092 179.6316 -0.2894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18736 LenP2D= 57234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.14D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.01025 0.01241 0.01389 0.01557 0.01564 0.01613 0.01667 0.01757 0.01839 0.01891 0.01897 0.01934 0.01976 0.01991 0.02004 0.02097 0.02118 0.02120 0.02127 0.02135 0.02140 0.02141 0.02146 0.02151 0.02151 0.02153 0.02155 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02164 0.02166 0.02180 0.02245 0.02302 0.02703 0.03668 0.05505 0.06165 0.14483 0.15439 0.15933 0.15969 0.15980 0.15994 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16017 0.16034 0.16051 0.16374 0.21582 0.21925 0.21999 0.22000 0.22000 0.22150 0.22453 0.22582 0.22830 0.23192 0.23426 0.23522 0.24184 0.24499 0.24934 0.24961 0.24971 0.24994 0.24998 0.25346 0.27659 0.29740 0.30485 0.33462 0.34837 0.34970 0.35125 0.35144 0.35150 0.35193 0.35197 0.35203 0.35243 0.35255 0.35262 0.35266 0.35269 0.35272 0.35275 0.35281 0.35313 0.36004 0.37438 0.40567 0.41509 0.41909 0.42124 0.42145 0.42336 0.42387 0.42539 0.43400 0.43970 0.44599 0.44881 0.45049 0.45592 0.45726 0.46007 0.46056 0.46066 0.46135 0.46283 0.46308 0.46331 0.46423 0.46481 0.46489 0.46513 0.47079 0.48494 0.50586 0.71327 0.78628 0.93397 RFO step: Lambda=-1.00112902D-07. 1 2 0.00104726 0.00000079 0.00000047 0.00000010 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 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 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 2.46513 2.46513 2.61595 2.68008 1.99609 2.61591 2.68006 1.99610 2.73896 2.72646 2.77257 2.72644 2.77253 2.71939 2.71937 2.69302 2.79653 2.68250 2.79652 2.68250 2.61708 2.06548 2.06549 2.65791 2.06739 2.65791 2.06739 2.68585 2.06999 2.06999 2.68909 2.68952 2.68909 2.68951 2.66335 2.07075 2.66335 2.07075 2.66611 2.06802 2.66611 2.06803 2.67440 2.07034 2.67440 2.07034 2.67283 2.07083 2.67284 2.07083 2.06926 2.06926 2.25008 1.94385 2.08688 2.25000 1.94391 2.08688 2.09326 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0.00011 -0.00011 -0.00011 -0.00013 -0.00013 -0.00004 -0.00019 0.00001 -0.00014 -0.00005 -0.00003 -0.00019 -0.00017 0.00007 0.00009 0.00007 0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00003 -0.00012 -0.00012 -0.00007 0.00007 0.00011 0.00024 0.00004 0.00012 -0.00010 -0.00002 -0.00009 0.00000 0.00005 0.00014 0.00002 0.00007 0.00003 0.00007 0.00009 0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00013 -0.00011 -0.00001 0.00002 -0.00010 -0.00007 0.00009 0.00002 0.00005 -0.00003 -0.00004 -0.00007 0.00004 0.00001 -0.00010 -0.00003 -0.00012 -0.00004 0.00000 0.00003 -0.00003 0.00000 2.46505 2.46505 2.61593 2.68017 1.99610 2.61595 2.68018 1.99610 2.73892 2.72641 2.77245 2.72643 2.77247 2.71940 2.71942 2.69298 2.79652 2.68253 2.79652 2.68253 2.61703 2.06550 2.06548 2.65786 2.06738 2.65786 2.06738 2.68585 2.06998 2.06998 2.68901 2.68948 2.68902 2.68950 2.66338 2.07073 2.66338 2.07073 2.66607 2.06802 2.66607 2.06801 2.67436 2.07032 2.67436 2.07032 2.67284 2.07082 2.67283 2.07082 2.06925 2.06925 2.24989 1.94402 2.08683 2.25010 1.94391 2.08674 2.09330 2.10154 2.08834 2.09330 2.10152 2.08836 2.09154 2.12359 2.06571 2.09146 2.12369 2.06569 2.10601 2.08899 2.08816 2.10602 2.08899 2.08815 2.13026 2.07783 2.07509 2.13029 2.07780 2.07510 2.12086 2.07726 2.08348 2.12087 2.07729 2.08344 2.09835 2.05981 2.12502 2.09836 2.05981 2.12502 2.09584 2.09462 2.09272 2.09583 2.09463 2.09272 2.05310 2.15023 2.07775 2.05299 2.15035 2.07773 2.10136 2.07909 2.10269 2.10138 2.07908 2.10268 2.09561 2.09604 2.09039 2.09562 2.09607 2.09036 2.10249 2.08522 2.09546 2.10249 2.08522 2.09546 2.10729 2.08183 2.09387 2.10730 2.08183 2.09386 2.08152 2.10089 2.10070 2.08151 2.10090 2.10071 2.96694 -0.24940 -0.09806 2.96879 2.60610 -0.60598 -0.61750 2.45361 -2.96662 0.24975 0.09859 -2.96822 -2.60584 0.60642 0.61753 -2.45339 0.00001 -3.13824 3.13811 -0.00015 -3.12779 0.08609 0.01727 -3.05203 -3.10489 0.03543 0.03321 -3.10965 3.12779 -0.08611 -0.01712 3.05216 3.10414 -0.03513 -0.03412 3.10979 3.12776 -0.07468 -0.08751 2.99324 -3.12776 0.07476 0.08755 -2.99312 0.00017 -3.13291 3.13312 0.00003 3.10482 -0.03553 -0.02813 3.11470 0.00424 -3.13760 3.13728 -0.00456 -3.10413 0.03521 0.02895 -3.11489 -0.00429 3.13762 -3.13746 0.00445 -0.00002 3.08043 -3.08056 -0.00010 -0.00428 3.13782 3.13757 -0.00352 0.00429 -3.13779 -3.13763 0.00347 0.00000 -3.14110 3.14109 -0.00001 3.09221 -0.05974 0.01808 -3.13387 -3.09727 -0.00697 -0.02711 3.06320 -3.09214 0.05984 -0.01818 3.13380 3.09715 0.00697 0.02718 -3.06299 0.00422 3.13901 -3.12687 0.00792 -0.00416 -3.13898 3.12690 -0.00791 0.01407 3.13445 -3.07641 0.04398 -0.01406 -3.13442 3.07628 -0.04408 -0.01750 3.13682 3.13093 0.00207 0.01752 -3.13685 -3.13089 -0.00208 0.00835 3.13722 -3.11188 0.01698 -0.00840 -3.13722 3.11181 -0.01700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.006067 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958756e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 11 12 7 19 33 8 20 34 6 7 11 8 12 13 14 10 11 15 12 16 14 31 32 17 35 18 36 18 37 38 21 23 22 24 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 47 48 1.3045 1.3045 1.3843 1.4182 1.0563 1.3843 1.4182 1.0563 1.4494 1.4428 1.4672 1.4428 1.4672 1.439 1.439 1.4251 1.4799 1.4195 1.4799 1.4195 1.3849 1.093 1.093 1.4065 1.094 1.4065 1.094 1.4213 1.0954 1.0954 1.423 1.4232 1.423 1.4232 1.4094 1.0958 1.4094 1.0958 1.4108 1.0944 1.4108 1.0944 1.4152 1.0956 1.4152 1.0956 1.4144 1.0958 1.4144 1.0958 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 19 8 8 20 6 6 7 5 5 8 3 3 5 4 4 6 10 10 11 9 9 12 1 1 5 2 2 6 7 7 14 8 8 13 9 9 17 10 10 18 15 15 18 16 16 17 3 3 21 4 4 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 19 33 33 20 34 34 7 11 11 8 12 12 5 13 13 6 14 14 11 15 15 12 16 16 5 9 9 6 10 10 14 31 31 13 32 32 17 35 35 18 36 36 18 37 37 17 38 38 21 23 23 22 24 24 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 27 47 47 28 48 48 128.9199 111.3743 119.5691 128.9157 111.378 119.5696 119.9349 120.4086 119.6562 119.9358 120.4098 119.6541 119.8299 121.6784 118.358 119.8311 121.6766 118.3587 120.667 119.6899 119.6414 120.6667 119.6902 119.6413 122.0604 119.0463 118.8932 122.0587 119.0479 118.8933 121.5159 119.025 119.3685 121.515 119.0246 119.3699 120.2276 118.0216 121.7509 120.2275 118.0216 121.7509 120.0821 120.0128 119.9051 120.0818 120.013 119.9051 117.6323 123.2052 119.0412 117.6332 123.2035 119.0424 120.401 119.1226 120.4737 120.4006 119.1227 120.474 120.073 120.0975 119.7641 120.0724 120.097 119.7656 120.4659 119.4744 120.0585 120.4657 119.4745 120.0587 120.7389 119.2783 119.9717 120.7389 119.2781 119.9718 119.2597 120.3702 120.366 119.26 120.3701 120.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 33 33 7 7 33 33 20 20 34 34 8 8 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 7 7 31 31 9 9 35 35 10 10 36 36 15 15 37 37 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 39 39 20 20 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 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 27 27 27 27 28 28 28 7 7 7 7 19 19 19 19 8 8 8 8 20 20 20 20 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 5 13 5 13 21 23 21 23 6 14 6 14 22 24 22 24 8 12 8 12 3 13 3 13 1 9 1 9 4 14 4 14 2 10 2 10 14 31 14 31 13 32 13 32 12 16 12 16 1 5 1 5 17 35 17 35 2 6 2 6 18 36 18 36 8 32 8 32 18 37 18 37 17 38 17 38 16 38 16 38 25 39 25 39 27 41 27 41 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 25 47 25 47 26 48 26 169.987 -14.2854 -5.6776 170.05 149.3179 -34.7305 -35.3245 140.6271 -170.0068 14.2656 5.6582 -170.0693 -149.3408 34.7006 35.301 -140.6576 -0.0031 -179.8049 179.8043 0.0025 -179.1854 4.9461 1.0057 -174.8628 -177.8699 1.9984 1.9381 -178.1936 179.1904 -4.9411 -1.0063 174.8621 177.9054 -2.0053 -1.8969 178.1923 179.1849 -4.2995 -5.0269 171.4888 -179.1875 4.295 5.0242 -171.4933 -0.0066 -179.5176 179.5091 -0.0019 177.8707 -2.0016 -1.6452 178.4824 0.2426 -179.7792 179.7633 -0.2585 -177.9008 2.0127 1.6105 -178.4761 -0.2399 179.7787 -179.7559 0.2627 0.0008 176.5065 -176.5031 0.0026 -0.2423 179.7855 179.7803 -0.1919 0.242 -179.787 -179.7773 0.1937 -0.0004 -179.9714 179.9717 0.0008 177.1683 -3.4247 1.0426 -179.5505 -177.4569 -0.403 -1.5594 175.4944 -177.1687 3.4218 -1.0363 179.5542 177.4589 0.3996 1.5544 -175.5049 0.2409 179.8484 -179.158 0.4495 -0.2438 -179.8507 179.1577 -0.4492 0.8058 179.5898 -176.258 2.5261 -0.8053 -179.5904 176.2638 -2.5213 -1.0081 179.7253 179.3867 0.1201 1.0063 -179.7244 -179.389 -0.1197 0.4846 179.7512 -178.2911 0.9755 -0.4816 -179.7509 178.2951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2903999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342801 0.000000 2.609874 6.067674 0.000000 6.067614 2.609755 5.616001 0.000000 2.370030 3.616384 2.474662 3.737151 0.000000 3.616356 2.369974 3.737240 2.474635 1.396500 0.000000 2.829824 4.788510 1.413817 4.205204 1.399975 2.420838 0.000000 4.788504 2.829817 4.205215 1.413802 2.420779 1.400045 2.792900 0.000000 2.326762 3.588267 4.380911 5.199500 2.546078 2.903862 3.823793 4.303711 0.000000 3.588174 2.326883 5.199550 4.380895 2.903925 2.546027 4.303702 3.823848 1.396500 0.000000 1.224569 4.119070 2.904852 4.969463 1.477242 2.494959 2.487110 3.777696 1.477029 2.494869 0.000000 4.119116 1.224525 4.969563 2.904704 2.495031 1.477165 3.777725 2.487083 2.494994 1.477164 2.895001 0.000000 4.223395 5.028155 2.393240 3.681549 2.420443 2.793753 1.395141 2.416276 4.966520 5.158745 3.769107 4.270877 0.000000 5.028123 4.223378 3.681498 2.393289 2.793636 2.420509 2.416245 1.395133 5.158702 4.966536 4.270838 3.769073 1.393500 0.000000 2.758922 4.747014 5.246428 6.573376 3.823884 4.303699 4.973033 5.703644 1.400033 2.420798 2.486968 3.777697 6.219522 6.524886 0.000000 4.747052 2.759004 6.573537 5.246397 4.303851 3.823875 5.703725 4.973111 2.420957 1.400124 3.777703 2.487076 6.524999 6.219582 2.793000 0.000000 4.153102 4.969301 6.606376 7.174194 4.966556 5.158673 6.219477 6.524871 2.420479 2.793653 3.768927 4.270777 7.386998 7.517265 1.395119 2.416284 0.000000 4.969329 4.153257 7.174367 6.606407 5.158857 4.966587 6.524969 6.219602 2.793810 2.420560 4.270799 3.769095 7.517402 7.387095 2.416317 1.395193 1.393500 0.000000 3.739949 7.320193 1.406065 6.603350 3.787913 4.969854 2.581362 5.231125 5.679319 6.527276 4.211489 6.260450 3.058648 4.436688 6.452879 7.895664 7.830005 8.463979 0.000000 7.320293 3.738816 6.603490 1.406125 4.969748 3.787707 5.231285 2.581353 6.526969 5.678835 6.260333 4.210767 4.437059 3.059085 7.895243 6.452213 8.463398 7.829477 7.412401 0.000000 4.397092 8.493422 2.429682 7.836240 4.901584 6.150425 3.756397 6.458553 6.556760 7.536125 5.107992 7.396166 4.246069 5.639245 7.152289 8.874677 8.547268 9.318242 1.397166 8.672494 0.000000 8.493455 4.396387 7.836772 2.429698 6.150518 4.901592 6.459018 3.756642 7.535839 6.556331 7.396082 5.107495 5.639988 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5.281773 9.422487 8.525765 9.109828 7.060146 6.662274 5.361480 10.807049 9.209580 11.341746 10.610534 9.597783 2.847054 10.891325 2.451911 9.149127 2.455798 11.667647 1.415234 10.064266 1.414405 11.293901 0.000000 4.967184 6.187638 2.706640 4.607215 3.460156 3.941285 2.189012 3.448299 5.980873 6.266744 4.691989 5.405993 1.093003 2.144137 7.193868 7.662098 8.424283 8.629048 2.754311 5.085419 3.930535 6.320545 2.581363 4.853240 4.711550 7.167926 3.660995 5.915530 4.606744 6.997538 0.000000 6.187713 4.967085 4.607281 2.706578 3.941313 3.460156 3.448333 2.189005 6.266754 5.980849 5.406042 4.691941 2.144157 1.093010 7.662115 7.193824 8.629042 8.424253 5.085642 2.754024 6.320476 3.930629 4.854096 2.580207 7.168002 4.711474 5.916401 3.659977 6.998007 4.606228 2.456999 0.000000 1.632169 6.186595 1.056287 6.121603 2.503760 3.947542 2.024318 4.760857 3.759476 4.826151 2.324261 4.925578 3.348994 4.485045 4.422130 6.144100 5.822584 6.560197 2.146080 7.239444 2.701978 8.448635 3.368393 7.452543 4.074982 9.640000 4.542886 8.782339 4.836199 9.796206 3.724535 5.446261 0.000000 6.186629 1.632053 6.121667 1.056292 3.947598 2.503813 4.760907 2.024351 4.826147 3.759447 4.925619 2.324251 4.485071 3.349016 6.144082 4.422062 6.560150 5.822517 7.239563 2.146078 8.448659 2.701893 7.452874 3.368479 9.640081 4.074928 8.782685 4.542954 9.796428 4.836203 5.446271 3.724542 6.426387 0.000000 2.451788 5.815460 4.996920 7.304869 4.143136 4.943585 5.101627 6.366006 2.161267 3.438412 2.684579 4.683396 6.473356 6.989575 1.094014 3.924957 2.189653 3.453572 6.194113 8.700446 6.521537 9.621191 7.295992 9.367393 7.828661 10.994926 8.484995 10.775709 8.731762 11.529184 7.273170 8.076443 4.069784 6.986610 0.000000 5.815441 2.451802 7.304893 4.996835 4.943592 4.143113 6.366011 5.101558 3.438415 2.161267 4.683404 2.684576 6.989540 6.473299 3.924957 1.094013 3.453569 2.189651 8.700442 6.194101 9.621290 6.521285 9.367263 7.296302 10.994990 7.828513 10.775572 8.485322 11.529144 8.731874 8.076403 7.273099 6.986613 4.069688 5.018370 0.000000 4.877062 6.141186 7.354813 8.265180 5.961286 6.259379 7.190028 7.678435 3.443040 3.928933 4.677380 5.408717 8.430559 8.634529 2.172420 3.440340 1.095390 2.184572 8.629677 9.652419 9.034659 10.328795 9.660102 10.517144 10.354758 11.707734 10.905824 11.876078 11.232367 12.432082 9.357851 9.682188 6.507923 7.648865 2.530181 4.360697 0.000000 6.141167 4.877083 8.265233 7.354741 6.259397 5.961269 7.678468 7.189975 3.928939 3.443040 5.408728 4.677376 8.634528 8.430529 3.440344 2.172421 2.184572 1.095389 9.652413 8.629682 10.328985 9.034410 10.516871 9.660454 11.707848 10.354611 11.875782 10.906207 12.431976 11.232510 9.682189 9.357811 7.648914 6.507842 4.360699 2.530183 2.513539 0.000000 3.809345 8.497388 2.631962 8.113736 4.830381 6.198635 3.922346 6.742955 6.101027 7.215262 4.737102 7.279736 4.736477 6.070688 6.539810 8.499849 7.926230 8.810400 2.177951 9.065956 1.095792 10.247814 3.443025 9.135220 2.180272 11.331768 3.917053 10.337491 3.446803 11.378162 4.524467 6.786180 2.526442 8.561110 5.944397 9.358700 8.447493 9.875741 0.000000 8.497336 3.809041 8.113999 2.631977 6.198715 4.830392 6.743178 3.922481 7.215054 6.100717 7.279723 4.736845 6.071001 4.736790 8.499573 6.539342 8.810000 7.925743 9.066422 2.177955 10.248093 1.095793 9.136148 3.443031 11.332212 2.180274 10.338524 3.917057 11.378942 3.446804 6.786550 4.524889 8.561200 2.526264 9.358487 5.943832 9.875321 8.446930 10.411903 0.000000 5.053410 7.297249 2.759162 5.992645 4.215782 5.002225 2.943785 4.808105 6.453954 6.984348 5.102569 6.380793 2.702841 3.772582 7.471760 8.365866 8.763597 9.160195 2.187535 6.480206 3.447209 7.858697 1.094351 5.966147 3.920234 8.647257 2.172792 6.977804 3.442645 8.266867 2.283886 4.183957 3.685054 6.761843 7.362497 8.905367 9.590853 10.225255 4.350332 8.426542 0.000000 7.297243 5.053514 5.991923 2.759106 5.001945 4.215666 4.807399 2.943367 6.984543 6.454263 6.380707 5.102811 3.771415 2.701594 8.366155 7.472226 9.160625 8.764109 6.479329 2.187526 7.857574 3.447221 5.965615 1.094356 8.646120 3.920256 6.977199 2.172813 8.265948 3.442665 4.182502 2.281977 6.761319 3.685197 8.905583 7.363026 10.225716 9.591447 8.425293 4.350336 5.001073 0.000000 6.178108 10.710833 4.598715 9.965410 7.016003 8.321520 5.858329 8.616056 8.501472 9.589712 7.097026 9.534676 6.293164 7.663967 8.935941 10.907115 10.327963 11.238415 3.446522 10.707196 2.169366 11.935681 3.922897 10.506760 1.095577 12.856058 3.436920 11.543421 2.180918 12.679739 5.702953 8.152750 4.784319 10.567452 8.281597 11.743656 10.804885 12.307318 2.504199 12.252220 5.015587 9.707447 0.000000 10.710795 6.177931 9.965514 4.598715 8.321540 7.015996 8.616128 5.858365 9.589595 8.501310 9.534658 7.096898 7.664058 6.293249 10.906960 8.935695 11.238191 10.327697 10.707476 3.446518 11.935701 2.169365 10.507602 3.922909 12.856245 1.095576 11.544376 3.436928 12.680346 2.180922 8.152849 5.703063 10.567438 4.784236 11.743533 8.281304 12.307080 10.804575 12.251914 2.504204 9.708717 5.015609 13.815162 0.000000 7.014765 9.767506 4.662719 8.301414 6.594267 7.454449 5.235703 7.176577 8.754700 9.408837 7.341045 8.852059 4.916054 5.976165 9.641308 10.796295 10.986342 11.513011 3.443898 8.595540 3.916979 9.923847 2.168765 7.876634 3.436578 10.527938 1.095834 8.630962 2.179452 9.945544 4.115641 6.117532 5.482171 9.145210 9.358040 11.375962 11.726479 12.588344 5.012741 10.580362 2.490396 6.920485 4.346282 11.579325 0.000000 9.767519 7.014844 8.300796 4.662682 7.454235 6.594187 7.176011 5.235423 9.409024 8.754981 8.851999 7.341252 5.975265 4.915210 10.796578 9.641746 11.513434 10.986840 8.594782 3.443885 9.922736 3.916983 7.876336 2.168764 10.526805 3.436587 8.630580 1.095834 9.944721 2.179455 6.116307 4.114318 9.144747 5.482273 11.376182 9.358540 12.588808 11.727069 10.579047 5.012745 6.920810 2.490420 11.577983 4.346291 8.336858 0.000000 7.470977 11.251487 5.358107 10.048864 7.714701 8.833501 6.362502 8.797125 9.609894 10.514441 8.147731 10.191758 6.367131 7.630913 10.265620 11.897408 11.666683 12.420402 3.942071 10.514789 3.444481 11.799890 3.447539 9.986426 2.183783 12.509265 2.182992 10.819046 1.095004 12.060703 5.547066 7.883855 5.910539 10.817747 9.754237 12.619320 12.263197 13.508986 4.352755 12.326880 4.345356 9.096939 2.517609 13.520861 2.515456 10.621123 0.000000 11.251471 7.470930 10.048612 5.358080 8.833399 7.714652 8.796883 6.362376 10.514478 9.609963 10.191715 8.147774 7.630536 6.366780 11.897479 10.265742 12.420521 11.666828 10.514575 3.942055 11.799332 3.444478 9.986787 3.447540 12.508793 2.183785 10.819440 2.182991 12.060654 1.095004 7.883336 5.546530 10.817503 5.910547 12.619373 9.754380 13.509122 12.263379 12.326018 4.352757 9.097858 4.345377 13.520162 2.517613 10.621956 2.515456 12.773348 0.000000 0.1529996 0.1161400 0.0673498 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= 314 314 314 314 315 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18598 LenP2D= 56682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 315 315 315 315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1259.43986816438 -1259.58446227626 -0.144594111882 -1259.70091686532 -0.116454589060 -1258.92463525554 0.776281609780 -1259.80871676687 -0.884081511326 -1259.87210607258 -0.063389305717 -1259.87581131972 -0.003705247138 -1259.87702314146 -0.001211821738 -1259.87725627066 -0.000233129202 -1259.87727562715 -0.000019356492 -1259.87727771952 -0.000002092371 -1259.87727893535 -0.000001215824 -1259.87700852282 0.000270412529 -1259.87706200344 -0.000053480619 -1259.87706158804 0.000000415399 -1259.87706203411 -0.000000446069 -1259.87706204253 -0.000000008417 -1259.87706204490 -0.000000002377 -1259.87706204500 -0.000000000102 -1259.87706204504 -0.000000000033 -1259.87706204507 -0.000000000030 -1259.87706205 21 1.255466665392e+03 -8.104718271482e+03 3.003570577840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. -8.85221674e-04 -4.18089510e-01 3.60559880e-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 8 8 7 7 6 6 6 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 -0.084510281 0.002162177 0.004884308 0.084543605 0.002092029 0.004816826 0.000314266 0.014649811 0.013769072 -0.000299515 0.014547970 0.013773620 -0.018713854 0.019162110 0.003190181 0.018735217 0.018966841 0.003215819 -0.043754919 -0.018543153 -0.008410742 0.043690716 -0.018498056 -0.008358438 -0.005085214 -0.004922637 -0.002005952 0.005186709 -0.004934726 -0.002038718 0.062772158 -0.001263592 -0.000493366 -0.062840985 -0.001076680 -0.000442032 0.024087569 -0.020162791 0.000429421 -0.024094831 -0.020143821 0.000391784 -0.009933612 0.008387975 -0.000870696 0.009835248 0.008366509 -0.000863706 -0.011152257 0.006051362 -0.000891835 0.011214647 0.005978120 -0.000917883 0.027500010 0.003406875 0.003611948 -0.027563952 0.003477666 0.003570454 -0.011481007 0.006778027 0.010319535 0.011544987 0.006778172 0.010321976 0.007993654 -0.011034923 -0.013644056 -0.007989470 -0.010998343 -0.013622482 -0.006505275 0.002546032 0.003196059 0.006445587 0.002573048 0.003226205 0.003468246 -0.003554252 -0.004812621 -0.003520858 -0.003575448 -0.004861956 -0.010961772 -0.013262711 -0.004132908 0.011008690 -0.013293272 -0.004140949 -0.006341034 -0.001311763 0.000762503 0.006345392 -0.001326277 0.000770303 -0.002574102 0.011954086 -0.005754328 0.002612460 0.011913481 -0.005763541 -0.004844988 -0.005922652 0.000932761 0.004859701 -0.005934708 0.000935569 -0.003512330 0.005209088 -0.000942908 0.003484854 0.005171184 -0.000932623 0.000322736 0.004678315 0.004834076 -0.000321772 0.004664052 0.004840644 0.005589274 0.003455868 -0.000744538 -0.005596413 0.003460723 -0.000746363 -0.005353874 0.000148410 0.003254259 0.005392252 0.000131812 0.003266234 0.001949439 -0.003736129 -0.004956791 -0.001943581 -0.003705453 -0.004930656 -0.004196837 -0.004755525 -0.001510377 0.004195318 -0.004754832 -0.001523089 0.084543605 0.015960590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.92496647105 -1259.92498263750 -0.000016166451 -1259.92498230237 0.000000335128 -1259.92498273997 -0.000000437598 -1259.92498276924 -0.000000029263 -1259.92498277373 -0.000000004496 -1259.92498277479 -0.000000001061 -1259.92498277520 -0.000000000403 -1259.92498277522 -0.000000000029 -1259.92498277521 0.000000000013 -1259.92498278 10 1.253590198014e+03 -8.042037848956e+03 2.973270524423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85925 0.96127 0.89508 1.02884 1.31715 1.03345 0.22637 0.46043 0.41020 1.13248 0.85925 0.96127 0.89508 1.02883 1.31715 1.03347 0.22638 0.46042 0.41022 1.15911 0.83106 0.81868 0.78167 0.96470 1.03284 1.12264 0.09932 0.22030 0.45575 1.15911 0.83106 0.81869 0.78167 0.96477 1.03279 1.12262 0.09939 0.22022 0.45573 1.17422 0.81375 0.73556 0.52918 0.90414 0.89679 0.83466 -0.18002 -0.04628 0.25549 1.17422 0.81375 0.73556 0.52917 0.90415 0.89679 0.83466 -0.18005 -0.04625 0.25549 1.17437 0.81385 0.76126 0.37067 0.84571 0.94471 0.78270 -0.01208 -0.12574 0.17536 1.17437 0.81385 0.76126 0.37067 0.84572 0.94472 0.78271 -0.01202 -0.12592 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0.51551 0.25501 0.51577 0.25638 0.51577 0.25638 0.51538 0.25272 0.51538 0.25272 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 O O N N C C C 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 -0.324530 -0.324559 -0.486073 -0.486051 0.082506 0.082507 0.269194 0.269300 0.291453 0.291464 -0.145577 -0.145584 -0.408024 -0.407963 -0.392220 -0.392219 -0.231112 -0.231114 0.427319 0.427400 -0.428213 -0.428213 -0.381522 -0.381587 -0.196729 -0.196729 -0.219614 -0.219672 -0.252098 -0.252101 0.280475 0.280512 0.378835 0.378852 0.292871 0.292871 0.235754 0.235755 0.250515 0.250510 0.267458 0.267504 0.229471 0.229471 0.227852 0.227852 0.231902 0.231900 0.00000 -5.23728371e-04 -1.10344065e+00 -2.82366010e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 -2.8047 -0.0718 2.8056 -159.1345 -145.8096 -176.6179 0.0093 0.0051 4.5877 1.3862 14.7111 -16.0972 0.0093 0.0051 4.5877 -0.0922 89.4528 8.3596 0.0989 -87.4740 54.7515 -0.0391 -4.5393 -41.7545 -0.0421 -10327.0741 -7561.1502 -423.1059 0.6946 -0.1456 0.4362 12.5871 -0.1688 -80.2364 -2985.5042 -2050.2743 -1614.1304 -14.1332 0.0356 0.2758 0 -1259.9249828 4.433E-9 1.953E-5 1.0305823,10.9373141,-11.9678965,0.0069209,0.0037606,3.4108653 C01 [X(C26H18N2O2)] -0.0005237 -1.1034407 -0.0282366 @ 0.000042114 -0.000032561 -0.000011055 -0.000043545 -0.000012821 0.000028431 0.000043839 -0.000027885 0.000058620 -0.000029000 -0.000040716 0.000055587 0.000006939 -0.000016145 -0.000023074 -0.000010635 -0.000015274 0.000005340 0.000016768 0.000042216 -0.000021404 -0.000017896 0.000042972 -0.000017580 0.000018473 -0.000014725 -0.000025715 -0.000015959 -0.000012301 0.000000707 -0.000018525 -0.000000818 0.000064279 0.000023662 -0.000005761 -0.000031040 0.000010142 -0.000002677 0.000012553 -0.000024181 -0.000007476 0.000017321 -0.000004953 0.000036162 -0.000004832 0.000004732 0.000036257 0.000000980 -0.000016631 -0.000019464 0.000008427 0.000016728 -0.000019279 0.000006782 -0.000049016 -0.000017713 -0.000018132 0.000043919 -0.000015855 -0.000014914 0.000023609 0.000010613 0.000003488 -0.000023933 0.000014530 -0.000002952 0.000018319 0.000024542 0.000002747 -0.000007669 0.000011595 -0.000004219 -0.000013266 -0.000018461 0.000003393 0.000010870 -0.000018983 0.000003483 0.000000747 -0.000001519 -0.000001100 0.000000157 0.000000410 -0.000002534 0.000002088 0.000018822 0.000002667 -0.000002623 0.000017694 0.000003898 -0.000011104 -0.000001831 -0.000015671 -0.000003362 0.000006975 -0.000004817 -0.000047393 0.000027200 -0.000030626 0.000039420 0.000027417 -0.000030844 0.000003595 -0.000001788 0.000005464 -0.000003293 -0.000002086 0.000004671 0.000003259 0.000001540 0.000002057 -0.000003256 0.000001559 0.000001218 0.000000937 -0.000002290 -0.000003529 -0.000000637 -0.000002141 -0.000003705 -0.000000125 -0.000000295 0.000002835 0.000015776 -0.000001467 -0.000005993 0.000003902 0.000001108 -0.000003516 -0.000003977 0.000000843 -0.000003447 -0.000005133 -0.000001118 0.000000319 0.000005901 -0.000001229 -0.000000153 0.000004920 -0.000004036 -0.000007107 -0.000004707 -0.000003740 -0.000007307 372.2903999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000076263 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2903999999997 0 1 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4550.inp" -scrdir="/scratch/" chk=000076263-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 000076263 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000019 0.011782 0.004255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.728169e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2555.2521543396 336 792 336 102 102 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 48 48 48 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 0 372.2903999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541275 0.000000 2.552451 6.153500 0.000000 6.153505 2.552309 5.657715 0.000000 2.426141 3.730624 2.446396 3.766308 0.000000 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10.819046 1.095004 12.060703 5.547066 7.883854 5.910540 10.817747 9.754238 12.619320 12.263197 13.508986 4.352755 12.326880 4.345356 9.096940 2.517610 13.520862 2.515456 10.621123 0.000000 11.251471 7.470930 10.048612 5.358080 8.833399 7.714652 8.796883 6.362376 10.514477 9.609963 10.191714 8.147774 7.630536 6.366780 11.897479 10.265741 12.420521 11.666828 10.514575 3.942055 11.799332 3.444478 9.986787 3.447540 12.508794 2.183785 10.819441 2.182991 12.060654 1.095004 7.883336 5.546530 10.817503 5.910547 12.619373 9.754379 13.509122 12.263378 12.326018 4.352757 9.097858 4.345377 13.520163 2.517613 10.621956 2.515456 12.773349 0.000000 C26H18N2O2 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 0 372.2903999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,15,16,13,14,19,20,9,10,7,8,5,6,11,12,3,4,1,2/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)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.1,30.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;;s9;s1s5s9;s2s6s10;s7;s8s13;s9;s10;s15;s16s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s3;s4;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1529996 0.1161400 0.0673498 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= 23436 NPrTT= 121962 LenC2= 18598 LenP2D= 56682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 315 315 315 315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1259.52796268920 -1259.64409308038 -0.116130391176 -1259.60629046839 0.037802611989 -1259.34364475849 0.262645709894 -1259.34376389096 -0.000119132466 -1258.83228667983 0.511477211126 -1259.43625644859 -0.603969768754 -1259.00782782708 0.428428621507 -1259.89226740265 -0.884439575569 -1259.87889640193 0.013371000716 -1259.91916071286 -0.040264310927 -1259.92476006997 -0.005599357105 -1259.92491991173 -0.000159841765 -1259.92496774032 -0.000047828584 -1259.92497087204 -0.000003131729 -1259.92497092792 -0.000000055876 -1259.92497094258 -0.000000014660 -1259.92497094521 -0.000000002626 -1259.92497094581 -0.000000000599 -1259.92497094595 -0.000000000148 -1259.92497094585 0.000000000106 -1259.92497095 21 1.253590266410e+03 -8.042037979935e+03 2.973270588240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 5.35D+03 6.73D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.38D+03 5.63D+00. 144 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 3.92D+00 2.12D-01. 144 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 2.82D-03 4.82D-03. 120 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.00D-06 5.69D-05. 23 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.08D-10 5.75D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 1.26D-14 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 722 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.981 0.001 550.724 -0.011 -11.135 140.834 1045.893 -0.0071422 .737 -0.064 -26.267 250.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11752.100S Fri Jun 9 10:41:30 2017 -18.75113 -18.75112 -14.03098 -14.03098 -9.98438 -9.98436 -9.97308 -9.97305 -9.95960 -9.95960 -9.93026 -9.92986 -9.92985 -9.92963 -9.92486 -9.92459 -9.91832 -9.91803 -9.91683 -9.91683 -9.91590 -9.91590 -9.91576 -9.91576 -9.91396 -9.91396 -9.91305 -9.91303 -9.91213 -9.91212 -0.94211 -0.93976 -0.88225 -0.87853 -0.79986 -0.79028 -0.78096 -0.76821 -0.73189 -0.70919 -0.69575 -0.69152 -0.68586 -0.68567 -0.67703 -0.65325 -0.62129 -0.60049 -0.58858 -0.57463 -0.56079 -0.55731 -0.55330 -0.53697 -0.52352 -0.50703 -0.50264 -0.48133 -0.47992 -0.46760 -0.45386 -0.44299 -0.44295 -0.42988 -0.42498 -0.41807 -0.41097 -0.40718 -0.39741 -0.39730 -0.39334 -0.38662 -0.38439 -0.38423 -0.38407 -0.37584 -0.36867 -0.35895 -0.35878 -0.35135 -0.34931 -0.33775 -0.33678 -0.32585 -0.32476 -0.31979 -0.31626 -0.31352 -0.31240 -0.30656 -0.30557 -0.27322 -0.24638 -0.24216 -0.23790 -0.23604 -0.23585 -0.23410 -0.21978 -0.20840 -0.20443 -0.16982 -0.12887 -0.08369 -0.05580 -0.05125 -0.04730 -0.04702 -0.03830 -0.01837 0.01104 0.01891 0.07826 0.08088 0.08767 0.08788 0.09537 0.10021 0.10464 0.10922 0.12357 0.12458 0.12511 0.12995 0.13177 0.13311 0.13696 0.14109 0.14132 0.14773 0.15125 0.15463 0.15929 0.16252 0.16385 0.17417 0.17874 0.19022 0.19997 0.20095 0.20301 0.20604 0.20987 0.21432 0.22482 0.22529 0.23604 0.24171 0.24399 0.24681 0.25439 0.26062 0.26206 0.26515 0.27050 0.27529 0.27655 0.27686 0.28442 0.28443 0.28918 0.29259 0.29874 0.30587 0.30708 0.30905 0.31640 0.32351 0.32810 0.32938 0.33649 0.33867 0.33962 0.34406 0.34944 0.35064 0.35428 0.35806 0.35808 0.36134 0.36145 0.36417 0.37128 0.37166 0.37448 0.37715 0.38334 0.38459 0.38887 0.38996 0.39626 0.39709 0.39743 0.39979 0.40144 0.40726 0.41045 0.41314 0.41406 0.41802 0.42571 0.42905 0.43753 0.44662 0.44924 0.45574 0.46289 0.46624 0.47442 0.47716 0.48517 0.48605 0.49893 0.49916 0.50281 0.50500 0.52090 0.53142 0.53606 0.55566 0.56221 0.56222 0.56701 0.57350 0.58329 0.58937 0.60503 0.60682 0.61411 0.61460 0.62031 0.62319 0.62535 0.63905 0.64120 0.64342 0.64822 0.65833 0.66113 0.67041 0.68124 0.69527 0.69728 0.70855 0.71500 0.75065 0.77028 0.78043 0.81743 0.83010 0.83996 0.84222 0.87778 0.89524 0.89647 0.89827 0.90681 0.91330 0.91627 0.92637 0.92662 0.94495 0.94734 0.95012 0.95617 0.96490 0.97673 0.98536 0.98566 1.01177 1.02040 1.02634 1.02719 1.04088 1.05361 1.06472 1.07669 1.08176 1.11123 1.12326 1.12919 1.14517 1.15864 1.16335 1.17912 1.20889 1.21014 1.24129 1.24280 1.24444 1.25164 1.27265 1.28339 1.28376 1.30412 1.31371 1.34416 1.37276 1.46083 1.46455 1.48293 1.48941 1.49842 1.58016 1.68880 1.75813 22.24215 22.30519 22.30907 22.44210 22.50748 22.52729 22.52842 22.54470 22.54583 22.57022 22.57125 22.59582 22.62369 22.62377 22.64712 22.65111 22.66295 22.66643 22.70563 22.72575 22.72978 22.74446 22.76150 22.76375 22.78656 22.80960 31.53722 31.56683 41.54999 41.58161 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 O O N N C C C 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 -0.324532 -0.324560 -0.486067 -0.486043 0.082514 0.082516 0.269210 0.269312 0.291454 0.291464 -0.145571 -0.145579 -0.408037 -0.407978 -0.392222 -0.392220 -0.231127 -0.231128 0.427315 0.427395 -0.428213 -0.428212 -0.381498 -0.381562 -0.196741 -0.196741 -0.219617 -0.219674 -0.252085 -0.252088 0.280471 0.280509 0.378833 0.378850 0.292871 0.292871 0.235757 0.235757 0.250511 0.250506 0.267446 0.267493 0.229474 0.229475 0.227850 0.227849 0.231896 0.231894 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 29 30 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.324532 -0.324560 -0.107234 -0.107193 0.082514 0.082516 0.269210 0.269312 0.291454 0.291464 -0.145571 -0.145579 -0.127566 -0.127468 -0.099350 -0.099349 0.004630 0.004629 0.427315 0.427395 -0.177702 -0.177707 -0.114051 -0.114069 0.032733 0.032734 0.008233 0.008175 -0.020189 -0.020193 0.00000 1.02121354e-04 -1.10379116e+00 1.07422607e-03 5.19981444e+02 8.71379463e-04 5.50723949e+02 -1.11675936e-02 -1.11352937e+01 1.40834448e+02 -4.1726 -2.0059 -0.0008 -0.0007 -0.0006 3.5769 30.2545 34.3202 35.7053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2432 34.2967 35.7053 42.7794 46.9428 81.6237 86.2494 99.0875 148.5001 157.3524 159.2138 187.9069 198.8698 212.4865 249.5061 249.5933 270.8687 326.4797 328.6242 381.9126 382.4658 407.8308 409.6676 415.8187 427.4631 428.5263 435.9423 453.4704 474.1845 496.2071 502.2854 511.6996 557.4487 571.2126 582.5167 612.1680 612.5114 627.9754 629.5878 663.8446 678.1256 694.3351 699.1118 708.2802 725.6067 726.7247 748.6652 760.9280 784.2292 798.3456 805.1815 813.8612 831.1894 839.7313 851.5121 852.3368 871.0315 890.9171 903.6769 907.4914 926.4068 930.9686 935.3780 964.5983 966.6148 971.5362 985.3338 985.9732 987.3199 989.3020 997.0608 998.0763 1013.0469 1020.8672 1027.0935 1027.1900 1070.1517 1086.3478 1086.9861 1087.1873 1163.8226 1166.8760 1172.4713 1172.4900 1183.8259 1187.7105 1192.9226 1237.6761 1245.5735 1248.8439 1264.4246 1300.0597 1319.3067 1320.5627 1328.2842 1328.4326 1368.0358 1379.4634 1380.0229 1382.9563 1386.0619 1404.5099 1441.2733 1442.0803 1453.7623 1456.4857 1474.8930 1483.9737 1490.6076 1502.3645 1519.5652 1564.5758 1580.3631 1582.9059 1604.0071 1607.3527 1608.7244 1609.8981 1615.9099 1634.4716 2941.0636 2948.8190 3128.7412 3128.8285 3133.7269 3134.3644 3134.4557 3148.1795 3148.5151 3151.3254 3153.9939 3156.4385 3159.8721 3165.6622 3170.1696 3170.5550 3172.9212 3178.2634 5.7766 5.2914 4.2240 5.0787 4.4698 5.0424 6.4161 4.9282 5.7485 5.6871 6.1578 5.7968 6.2009 5.6597 6.1910 5.4374 5.1493 5.3267 5.6831 7.6891 6.9168 3.1988 2.9549 5.3317 3.5614 5.5503 11.4692 7.6925 9.7559 3.5845 3.4022 3.9725 6.6645 3.7566 7.2851 6.1971 6.3800 6.6522 5.8099 5.0972 5.3938 2.1641 1.9658 6.4043 6.0280 2.4841 1.8961 1.8826 4.0643 3.1419 1.8134 3.9859 1.5212 1.2946 3.0543 1.3931 4.8710 3.0911 1.5616 1.3607 1.6171 1.2829 1.5266 2.5980 1.8680 1.3831 1.9706 5.5252 2.3059 1.3097 1.3858 1.2943 1.3569 2.6943 2.0485 2.1198 2.4615 1.5874 2.4559 1.5660 2.3479 1.1031 1.0525 1.0513 1.2038 1.1110 1.3321 3.4151 1.6441 2.4332 1.9469 2.5297 2.0898 1.7011 1.5549 3.2650 5.5923 6.4458 4.1445 3.6271 8.0187 9.5590 2.8967 2.4140 3.1244 3.5538 2.9939 2.3927 3.0444 8.0596 4.2842 3.4553 4.8709 6.4699 3.2432 4.9524 6.4227 3.2388 2.7531 4.4288 1.0854 1.0844 1.0848 1.0848 1.0863 1.0881 1.0882 1.0924 1.0929 1.0908 1.0926 1.0961 1.0911 1.0943 1.1015 1.1013 1.0993 1.0967 0.0031 0.0037 0.0032 0.0055 0.0058 0.0198 0.0281 0.0285 0.0747 0.0830 0.0920 0.1206 0.1445 0.1506 0.2271 0.1996 0.2226 0.3345 0.3616 0.6608 0.5961 0.3135 0.2922 0.5432 0.3834 0.6005 1.2842 0.9320 1.2924 0.5200 0.5057 0.6128 1.2202 0.7222 1.4565 1.3683 1.4103 1.5456 1.3568 1.3235 1.4614 0.6147 0.5661 1.8929 1.8699 0.7730 0.6262 0.6422 1.4727 1.1798 0.6927 1.5555 0.6192 0.5379 1.3048 0.5963 2.1774 1.4456 0.7513 0.6603 0.8177 0.6551 0.7869 1.4242 1.0284 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