Gaussian 09 GINC-KIMIK2024 CBGUSER 000020632 EM64L-G09RevD.01 25-Apr-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 228.2032999999999 0 1 AuxInfo=1/0/N:19,17,14,11,10,9,8,6,18,5,4,15,16,3,2,12,13,1,7/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,16.3,17.3,19.3/rA:51CCCCCCC3CCCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s5;s8;s9;s7;s7;s10;s12;s13;s11;s15s16;s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9898.inp" -scrdir="/scratch/" chk=000020632.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020632 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 2 3 7 20 4 21 22 5 23 24 6 25 26 9 27 28 8 29 30 12 13 10 31 32 11 33 34 14 35 36 17 37 38 15 39 16 40 19 41 42 18 43 18 44 45 46 47 48 49 50 51 1.5474 1.5473 1.5206 1.0993 1.5347 1.0989 1.096 1.5339 1.0975 1.098 1.5311 1.094 1.0968 1.5304 1.0964 1.0943 1.5321 1.0971 1.0971 1.395 1.3949 1.5311 1.0968 1.0971 1.5285 1.0969 1.0968 1.531 1.0971 1.0969 1.5203 1.0963 1.0962 1.3949 1.0844 1.3949 1.0867 1.5208 1.0965 1.0966 1.395 1.0861 1.3947 1.0861 1.0945 1.0947 1.0946 1.086 1.0946 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 7 1 1 1 4 4 21 1 1 1 5 5 23 2 2 2 6 6 25 3 3 3 9 9 27 4 4 4 8 8 29 1 1 12 6 6 6 10 10 31 5 5 5 11 11 33 8 8 8 14 14 35 9 9 9 17 17 37 7 7 15 7 7 16 10 10 10 19 19 41 12 12 18 13 13 18 11 11 11 45 45 46 15 15 16 14 14 14 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 3 7 20 7 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 13 13 10 31 32 31 32 32 11 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 15 39 39 16 40 40 19 41 42 41 42 42 18 43 43 18 44 44 45 46 47 46 47 47 16 48 48 49 50 51 50 51 51 109.7643 112.0838 106.7756 112.0834 107.9181 107.9705 113.1269 108.0154 111.8014 107.7546 110.5779 105.1292 113.1229 109.1758 109.5887 108.851 109.1176 106.7854 111.1004 111.7583 109.2591 108.3828 109.3636 106.8632 111.2015 109.7828 110.6178 109.9013 107.5064 107.7452 113.3806 109.4369 109.033 108.9265 109.0586 106.7945 120.0114 119.9969 119.9917 113.2925 109.2699 108.9605 109.3081 109.0113 106.7919 111.3171 109.6871 109.4729 109.5042 109.6303 107.1353 113.2006 109.0345 109.3208 108.9925 109.3015 106.7891 111.4998 109.8819 109.8572 109.1953 109.0895 107.2145 120.0006 122.5718 117.4059 120.0037 120.839 119.1562 113.5057 109.3066 109.3498 108.9837 108.6378 106.8409 120.0005 120.0375 119.9609 120.0049 119.9996 119.9955 110.2584 111.0064 110.9954 108.0791 108.0838 108.3116 119.9986 119.9945 120.0069 110.8915 110.3536 110.8541 108.166 108.292 108.1866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3 3 3 7 7 7 20 20 20 2 2 2 7 7 7 20 20 20 2 2 3 3 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 13 13 1 1 12 12 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 39 39 7 7 40 40 10 10 10 41 41 41 42 42 42 12 12 43 43 13 13 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 12 13 12 13 12 13 6 25 26 6 25 26 6 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 11 33 34 11 33 34 11 33 34 10 31 32 10 31 32 10 31 32 15 39 15 39 16 40 16 40 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 19 41 42 19 41 42 19 41 42 45 46 47 45 46 47 45 46 47 18 43 18 43 18 44 18 44 49 50 51 49 50 51 49 50 51 16 48 16 48 15 48 15 48 175.1194 55.9378 -59.2559 -59.6475 -178.8291 65.9772 58.3909 -60.7908 -175.9844 -175.1027 -53.7389 62.8952 59.6639 -178.9723 -62.3382 -59.0941 62.2697 178.9038 -33.9468 146.0732 90.0004 -89.9795 -151.2725 28.7476 179.4176 58.2212 -59.8332 -61.2505 177.5531 59.4987 53.1389 -68.0575 173.8882 -179.4252 58.7356 -60.0405 59.0281 -62.8111 178.4128 -57.1597 -178.9988 62.2251 178.3618 56.5393 -59.9388 -58.4812 179.6963 63.2182 57.6742 -64.1483 179.3736 178.8269 57.4765 -59.8087 -59.403 179.2467 61.9615 57.6023 -63.748 178.9668 177.0645 -60.8041 55.5366 -60.8284 61.3029 177.6437 55.3794 177.5108 -66.1484 -179.9872 -1.7295 -0.0073 178.2504 179.9954 -0.3763 0.0155 179.6438 -177.5557 -56.0603 60.3471 60.3343 -178.1704 -61.7629 -56.0563 65.439 -178.1535 178.6626 -60.124 57.5996 -59.8803 61.333 179.0566 57.39 178.6033 -63.6731 177.0634 -61.05 55.5899 55.5444 177.431 -65.9291 -60.8287 61.0579 177.6978 179.9509 -60.3088 60.2119 58.3386 178.0789 -61.4004 -58.5393 61.2009 -178.2783 -0.0007 179.6194 -178.3468 1.2733 -0.0157 179.9391 -179.6503 0.3046 -60.2667 179.8965 60.0581 177.6671 57.8303 -62.0081 61.604 -58.2328 -178.0712 0.0004 179.9185 -179.62 0.2981 0.0078 -179.9103 -179.9471 0.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 295 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 78310 LenC2= 12948 LenP2D= 39635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00245 0.00294 0.00318 0.00326 0.00347 0.00350 0.00356 0.00361 0.00370 0.00390 0.00490 0.00496 0.01641 0.02024 0.02144 0.02153 0.02157 0.02158 0.02160 0.02169 0.02184 0.03244 0.03367 0.03442 0.03446 0.03457 0.03465 0.03486 0.03528 0.03543 0.03584 0.04105 0.04660 0.04709 0.04774 0.04799 0.04801 0.04804 0.04806 0.04822 0.04862 0.04867 0.04934 0.05441 0.05535 0.05541 0.05611 0.05621 0.08302 0.08369 0.08416 0.08440 0.08450 0.08454 0.08457 0.08462 0.08521 0.08629 0.12007 0.12201 0.12259 0.12274 0.12278 0.12293 0.12295 0.12298 0.12308 0.12450 0.15019 0.15864 0.15965 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16022 0.16036 0.16268 0.17708 0.20593 0.21734 0.21873 0.21906 0.21907 0.21909 0.21910 0.21932 0.22000 0.22017 0.22140 0.22715 0.23901 0.24186 0.27229 0.28368 0.29031 0.29113 0.29239 0.29311 0.29325 0.29352 0.29511 0.29810 0.30287 0.30455 0.33150 0.33527 0.33817 0.33931 0.33979 0.33985 0.34008 0.34010 0.34012 0.34030 0.34031 0.34037 0.34049 0.34061 0.34063 0.34088 0.34095 0.34103 0.34159 0.34201 0.34282 0.34285 0.34290 0.34301 0.34319 0.34353 0.34396 0.34443 0.35183 0.35268 0.35272 0.35309 0.35622 0.42147 0.42730 0.46044 0.46265 0.46507 0.47647 RFO step: Lambda=-4.05996812D-08. 1 2 3 0.00217585 0.00000240 0.00000000 0.00000074 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.94283 2.94366 2.89387 2.10029 2.91873 2.09767 2.09757 2.91887 2.09747 2.09738 2.92000 2.09411 2.09900 2.92030 2.09897 2.09409 2.92044 2.09874 2.09834 2.68521 2.67919 2.92029 2.09832 2.09782 2.92134 2.09837 2.09871 2.92140 2.09827 2.09840 2.91792 2.09588 2.09630 2.66808 2.07333 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-0.00028 -0.00025 -0.00023 -0.00025 -0.00021 -0.00020 -0.00020 -0.00017 -0.00015 0.00000 0.00004 0.00000 0.00004 0.00005 -0.00010 0.00005 -0.00010 0.00014 0.00012 0.00010 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00012 0.00009 0.00009 0.00007 0.00003 0.00003 0.00010 0.00007 0.00007 -0.00015 -0.00014 -0.00012 -0.00010 -0.00009 -0.00008 -0.00012 -0.00011 -0.00010 0.00005 0.00006 0.00006 0.00010 0.00011 0.00011 0.00008 0.00009 0.00009 -0.00005 -0.00004 -0.00009 -0.00008 -0.00004 -0.00005 0.00011 0.00010 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 0.00005 0.00005 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 2.94295 2.94364 2.89388 2.10027 2.91863 2.09767 2.09757 2.91886 2.09749 2.09740 2.92001 2.09414 2.09900 2.92024 2.09899 2.09411 2.92041 2.09874 2.09834 2.68517 2.67929 2.92028 2.09833 2.09782 2.92131 2.09837 2.09872 2.92139 2.09827 2.09841 2.91789 2.09589 2.09632 2.66810 2.07335 2.67289 2.07355 2.91799 2.09643 2.09621 2.67430 2.07184 2.67065 2.07157 2.08949 2.09120 2.09107 2.07096 2.09104 2.08952 2.09114 1.92973 1.95416 1.87215 1.95174 1.87320 1.87845 1.99378 1.89016 1.90863 1.90433 1.90751 1.85426 1.99290 1.89242 1.90768 1.90481 1.90660 1.85436 1.97076 1.91155 1.90659 1.90966 1.90608 1.85564 1.97215 1.90631 1.91151 1.90665 1.90728 1.85634 1.97769 1.90918 1.90617 1.90675 1.90618 1.85378 2.10974 2.11339 2.06005 1.97858 1.90718 1.90603 1.90657 1.90773 1.85359 1.97648 1.90651 1.91168 1.90506 1.90604 1.85405 1.97880 1.90794 1.90811 1.90576 1.90550 1.85354 1.97259 1.90404 1.90475 1.91238 1.91220 1.85409 2.11300 2.08786 2.08232 2.11551 2.07980 2.08788 1.97257 1.90480 1.90459 1.91181 1.91223 1.85406 2.09871 2.09166 2.09281 2.09625 2.09198 2.09496 1.94729 1.93704 1.93647 1.88144 1.88115 1.87764 2.08285 2.09975 2.10058 1.93670 1.94741 1.93670 1.88141 1.87754 1.88127 3.01804 0.89217 -1.12134 -1.07623 3.08109 1.06758 0.98080 -1.14507 3.12460 -2.98722 -0.85966 1.15469 1.10568 -3.04995 -1.03560 -0.95062 1.17693 -3.09190 -1.08588 2.05792 1.09088 -2.04850 -3.13915 0.00466 -3.10160 1.04886 -0.97703 -0.98354 -3.11626 1.14104 1.03717 -1.09555 -3.12144 -3.14003 1.01711 -1.00943 1.02242 -1.10362 -3.13017 -0.99817 -3.12421 1.13243 -3.13992 1.01126 -1.01083 -1.00614 -3.13815 1.12295 1.01840 -1.11361 -3.13570 -3.12586 1.03025 -0.99375 -1.00000 -3.12709 1.13210 1.02436 -1.10272 -3.12672 -3.13309 -1.00216 1.01852 -0.99972 1.13121 -3.13131 1.02102 -3.13124 -1.11057 -3.13861 0.00403 0.00083 -3.13971 3.13849 -0.00241 -0.00095 3.14133 -3.13731 -1.00671 1.01549 1.01460 -3.13799 -1.11579 -1.00667 1.12392 -3.13706 -3.13138 -0.99934 1.01948 -1.00349 1.12855 -3.13581 1.01656 -3.13458 -1.11576 -3.13700 -1.00516 1.01396 1.01438 -3.13697 -1.11785 -1.00516 1.12668 -3.13739 -3.13850 -1.03985 1.04679 1.01733 3.11598 -1.08057 -1.01035 1.08830 -3.10825 -0.00020 3.14155 3.14035 -0.00109 0.00043 -3.14142 3.14133 -0.00052 -1.04042 -3.13889 1.04601 3.11485 1.01639 -1.08190 1.08752 -1.01094 -3.10923 -0.00034 -3.14139 3.14110 0.00005 0.00023 3.14127 -3.14111 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.007233 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.084539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 2 3 7 20 4 21 22 5 23 24 6 25 26 9 27 28 8 29 30 12 13 10 31 32 11 33 34 14 35 36 17 37 38 15 39 16 40 19 41 42 18 43 18 44 45 46 47 48 49 50 51 1.5573 1.5577 1.5314 1.1114 1.5445 1.11 1.11 1.5446 1.1099 1.1099 1.5452 1.1082 1.1107 1.5454 1.1107 1.1081 1.5454 1.1106 1.1104 1.421 1.4178 1.5453 1.1104 1.1101 1.5459 1.1104 1.1106 1.5459 1.1104 1.1104 1.5441 1.1091 1.1093 1.4119 1.0972 1.4145 1.0973 1.5441 1.1094 1.1093 1.4152 1.0964 1.4132 1.0962 1.1057 1.1066 1.1065 1.0959 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 7 1 1 1 4 4 21 1 1 1 5 5 23 2 2 2 6 6 25 3 3 3 9 9 27 4 4 4 8 8 29 1 1 12 6 6 6 10 10 31 5 5 5 11 11 33 8 8 8 14 14 35 9 9 9 17 17 37 7 7 15 7 7 16 10 10 10 19 19 41 12 12 18 13 13 18 11 11 11 45 45 46 15 15 16 14 14 14 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 3 7 20 7 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 13 13 10 31 32 31 32 32 11 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 15 39 39 16 40 40 19 41 42 41 42 42 18 43 43 18 44 44 45 46 47 46 47 47 16 48 48 49 50 51 50 51 51 110.5681 111.9679 107.267 111.8158 107.3209 107.6379 114.2375 108.2917 109.3671 109.101 109.2959 106.2395 114.1771 108.4198 109.3041 109.1388 109.247 106.2528 112.9182 109.5247 109.2364 109.4169 109.2085 106.3209 112.9999 109.219 109.5215 109.2431 109.2785 106.3616 113.3152 109.387 109.2182 109.2457 109.2158 106.213 120.8659 121.0964 118.0375 113.3655 109.2716 109.2078 109.2371 109.3063 106.2028 113.2453 109.2373 109.531 109.151 109.2062 106.229 113.3781 109.3189 109.3255 109.1911 109.1759 106.2006 113.0231 109.0946 109.1328 109.571 109.5595 106.2317 121.0641 119.6246 119.3113 121.2055 119.1673 119.6272 113.0218 109.1357 109.1246 109.5378 109.563 106.2299 120.245 119.8464 119.9086 120.1072 119.8636 120.0292 111.5737 110.9846 110.9524 107.7971 107.7805 107.5805 119.3406 120.3072 120.3522 110.9654 111.5787 110.9653 107.7961 107.575 107.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 3 3 7 7 7 20 20 20 2 2 2 7 7 7 20 20 20 2 2 3 3 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 13 13 1 1 12 12 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 39 39 7 7 40 40 10 10 10 41 41 41 42 42 42 12 12 43 43 13 13 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 12 13 12 13 12 13 6 25 26 6 25 26 6 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 11 33 34 11 33 34 11 33 34 10 31 32 10 31 32 10 31 32 15 39 15 39 16 40 16 40 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 19 41 42 19 41 42 19 41 42 45 46 47 45 46 47 45 46 47 18 43 18 43 18 44 18 44 49 50 51 49 50 51 49 50 51 16 48 16 48 15 48 15 172.8514 51.063 -64.3029 -61.7428 176.4687 61.1029 56.1309 -65.6576 178.9766 -171.0975 -49.2067 66.2112 63.4109 -174.6984 -59.2804 -54.4103 67.4804 -177.1016 -62.1698 117.9569 62.5466 -117.3266 -179.822 0.3047 -177.6602 60.1399 -55.9341 -56.3175 -178.5174 65.4085 59.4554 -62.7445 -178.8185 -179.9298 58.2574 -57.8539 58.5754 -63.2374 -179.3487 -57.2074 -179.0202 64.8685 -179.9027 57.9452 -57.9121 -57.6424 -179.7945 64.3482 58.3555 -63.7966 -179.6539 -179.0898 59.0362 -56.9316 -57.2905 -179.1645 64.8677 58.6981 -63.1759 -179.1437 -179.4964 -57.4052 58.3698 -57.2657 64.8255 -179.3994 58.5116 -179.3972 -63.6221 -179.8293 0.2282 0.0477 -179.8948 179.8197 -0.1323 -0.057 179.991 -179.7624 -57.6873 58.1771 58.1271 -179.7977 -63.9333 -57.6835 64.3917 -179.7439 -179.4216 -57.2629 58.4071 -57.4993 64.6593 -179.6707 58.2392 -179.6021 -63.9321 -179.7283 -57.5835 58.1025 58.1254 -179.7298 -64.0437 -57.5846 64.5603 -179.7537 -179.8259 -59.5824 59.9736 58.2826 178.5261 -61.9178 -57.8938 62.3496 -178.0943 -0.0086 179.9998 179.9341 -0.0575 0.0272 -179.987 179.979 -0.0352 -59.6079 -179.8404 59.937 178.4728 58.2404 -61.9823 62.3153 -57.9172 -178.1398 -0.0226 -179.991 179.9691 0.0006 0.0134 179.9819 -179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 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-0.03363 0.11909 -0.01135 -0.07649 -0.10429 -0.01792 0.15850 -0.10390 -0.13268 0.22816 0.10409 0.19138 -0.08252 0.13014 -0.10626 0.16183 0.00601 -0.11267 0.11556 0.19952 0.13285 -0.15947 0.26851 -0.34147 -0.09125 0.12675 -0.34344 -0.05841 0.24291 -0.16425 -0.29864 -0.45676 0.67952 -0.39324 -0.33542 -0.12014 0.10519 0.18187 -0.06074 -0.05834 0.13984 -0.29501 0.08479 0.18270 0.15253 0.10870 -0.18295 0.15210 0.03689 -0.14917 0.01187 -0.03934 -0.15522 -0.07352 -0.01481 -0.10408 -0.62446 -0.10922 0.52119 0.77835 0.08066 0.50538 -0.23325 0.52199 -0.58175 0.17244 -0.17640 0.42515 0.17606 0.73483 0.07594 -0.22147 -0.11618 0.10155 0.23409 -0.66281 -0.95049 -0.64472 -1.06254 -0.96710 -0.19771 0.39885 -0.46886 -0.01395 0.50856 0.21014 -0.10439 0.21685 -0.05623 -0.06464 -0.07845 0.34355 0.30755 -0.03254 -0.28810 -0.25060 0.07759 0.06798 0.12121 -0.07533 -0.01262 0.33105 0.06143 -0.08978 0.01189 -0.04814 -0.00228 -0.04317 0.04109 -0.01785 0.01394 -0.05982 0.03243 -0.07226 0.05937 0.07431 -0.00315 0.05066 0.01216 -0.00627 0.00740 -0.00177 0.00038 0.00476 -0.00170 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.0564 0.3125 -0.1237 0.3408 -125.1448 -117.4040 -117.2530 -0.8495 -2.8900 -2.0425 -5.2109 2.5299 2.6809 -0.8495 -2.8900 -2.0425 21.1128 -56.2271 -1.1350 10.7530 -22.7323 -16.7058 9.4412 -16.4797 -1.8876 8.4115 -13171.6106 -2138.7688 -454.4247 -63.9767 25.5798 -110.1478 -33.8262 -8.5289 -17.0070 -2530.1743 -2190.9498 -450.7637 -23.0746 -24.0048 -20.4132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,17,14,11,10,9,8,6,18,5,4,15,16,3,2,12,13,1,7/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,16.3,17.3,19.3/rA:51CCCCCCC3CCCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s5;s8;s9;s7;s7;s10;s12;s13;s11;s15s16;s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5228732 0.1093176 0.0949137 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= 236 236 236 236 236 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 15931 NPrTT= 78310 LenC2= 12815 LenP2D= 39079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.61D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 236 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -741.640974987017 -741.824923418189 -0.183948431172 -742.159667757481 -0.334744339292 -742.156561400442 0.003106357039 -742.162187265679 -0.005625865237 -742.162363680395 -0.000176414716 -742.162371124283 -0.000007443889 -742.162486619392 -0.000115495109 -742.162486642303 -0.000000022911 -742.162486883791 -0.000000241488 -742.162486960487 -0.000000076696 -742.162486969623 -0.000000009136 -742.162486969779 -0.000000000156 -742.162486969794 -0.000000000015 -742.162486969798 -0.000000000004 -742.162486970 15 7.389995394195e+02 -4.457496639717e+03 1.607880640940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21993533e-02 1.22938443e-01 -4.86797394e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006361792 0.004699134 0.009101626 0.001214248 -0.001153502 -0.011655564 0.002095262 -0.008496311 -0.006758909 -0.003431012 0.005980110 0.006179220 -0.000888059 0.006453278 0.010951094 -0.002924241 -0.001653231 -0.004249214 -0.003767894 0.025663418 -0.003019159 0.000395102 0.001573498 0.002720310 -0.000039117 -0.004682245 -0.008837060 0.000058151 -0.002422490 -0.002142021 -0.000059684 0.004305275 0.003850778 -0.000285425 -0.006776753 0.011324299 0.003258317 -0.003976954 -0.007333011 0.002730818 -0.000219354 -0.000642129 -0.002411109 -0.004669544 0.008214793 0.005687153 -0.006321619 -0.007830316 0.006831701 -0.000556460 -0.001274198 0.001039620 -0.014388729 0.001967568 -0.002907276 0.000660100 0.000210279 0.001488793 0.001433811 -0.007129695 0.000608524 0.007229922 -0.001069688 0.000828538 -0.002960513 0.007557026 -0.002286583 0.007233514 -0.001101895 -0.000760668 -0.001582043 0.007174598 0.002725792 -0.007772679 0.000859103 0.000651468 0.000805638 -0.008208500 0.000405543 0.000665610 -0.008184145 -0.001188883 -0.008075007 -0.000700137 0.000142571 0.008577661 0.000349492 -0.000085444 -0.000841447 0.008354833 -0.000027418 0.000839999 -0.008355209 0.000103645 -0.008378598 -0.000382603 -0.000325018 -0.000699268 0.007772080 -0.000206822 0.008456515 -0.000130454 0.000150246 -0.000792374 0.008456125 -0.000589040 0.008429699 0.000279359 -0.000315796 -0.008005540 0.000092339 -0.001307414 -0.000368634 -0.008058620 -0.003790001 0.007170917 0.001831797 0.001184189 0.004765289 -0.004878824 0.000626993 0.000577760 -0.008285399 0.002005251 -0.008050072 -0.000902929 -0.002734167 -0.003176718 0.005622634 0.003230306 -0.004023615 -0.004645527 0.008274900 -0.000181999 -0.001196185 -0.000194164 0.007350448 -0.000470334 0.000809606 -0.000029727 0.007406972 0.000465324 -0.007008628 0.000751197 -0.000856601 -0.001025746 0.007481946 -0.007331406 -0.002032317 -0.001661072 -0.001937030 0.007450521 0.000593327 0.025663418 0.005297725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.174285138152 -742.174364763504 -0.000079625352 -742.174584714672 -0.000219951168 -742.174584888050 -0.000000173378 -742.174585031112 -0.000000143062 -742.174585097882 -0.000000066771 -742.174585117333 -0.000000019451 -742.174585117625 -0.000000000292 -742.174585117688 -0.000000000063 -742.174585117677 0.000000000011 -742.174585118 10 7.378752880565e+02 -4.412105638821e+03 1.585850649125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -9.905949 -9.901563 -9.901278 -9.900230 -9.899046 -9.897621 -9.897457 -9.885245 -9.885227 -9.883360 -9.883121 -9.880949 -9.880945 -9.880534 -9.880224 -9.879692 -9.879588 -9.875553 -9.875430 -0.773752 -0.733839 -0.719235 -0.707568 -0.687938 -0.667874 -0.664640 -0.653934 -0.624651 -0.593514 -0.563781 -0.544383 -0.535666 -0.525915 -0.507674 -0.506073 -0.502247 -0.494784 -0.453711 -0.423429 -0.417166 -0.407248 -0.395807 -0.393573 -0.383437 -0.380872 -0.372721 -0.367497 -0.365556 -0.363690 -0.350548 -0.349220 -0.345371 -0.329691 -0.322796 -0.318132 -0.314957 -0.306394 -0.306017 -0.300226 -0.293217 -0.287825 -0.282548 -0.279072 -0.274176 -0.273017 -0.271108 -0.269048 -0.267641 -0.266301 -0.265934 -0.248588 -0.220336 -0.210261 -0.033614 -0.029914 0.084267 0.089059 0.093183 0.094036 0.096387 0.098902 0.101833 0.103557 0.106867 0.120289 0.123256 0.131784 0.139392 0.141347 0.144899 0.147389 0.150885 0.152190 0.154077 0.157859 0.161127 0.165742 0.166579 0.178501 0.180116 0.182115 0.182471 0.184699 0.185411 0.189791 0.192867 0.195306 0.200314 0.205481 0.208526 0.211428 0.216841 0.219760 0.222422 0.228869 0.234224 0.238481 0.240119 0.242980 0.250665 0.255514 0.259273 0.265408 0.276930 0.278659 0.281569 0.281974 0.288124 0.295251 0.296917 0.301678 0.311363 0.312912 0.316947 0.324024 0.327658 0.330097 0.336334 0.339650 0.348203 0.355162 0.361357 0.366204 0.367062 0.370885 0.379954 0.382035 0.397181 0.401373 0.404375 0.408205 0.414422 0.421801 0.425074 0.434015 0.441710 0.448634 0.474273 0.477819 0.482688 0.491824 0.493275 0.497013 0.505647 0.508277 0.521437 0.527485 0.531386 0.539897 0.548163 0.561219 0.580444 0.583565 0.586656 0.599630 0.620873 0.639948 0.652098 0.655749 0.683608 0.712981 0.726534 0.770201 0.811619 0.847920 0.853305 0.864441 0.885423 0.898947 0.917542 0.919664 0.931867 0.954068 0.960394 0.969208 0.982188 0.991847 0.993316 1.004494 1.011870 1.018887 1.038027 1.040819 1.045714 1.059893 1.074436 1.084502 1.086651 1.087524 1.094281 1.107616 1.121014 1.128318 1.138840 1.152166 1.162725 1.177879 1.185739 1.188558 1.192378 1.197240 1.202344 1.216317 1.223695 1.226355 1.251111 1.296648 1.329275 1.336343 1.362313 1.381754 1.437775 1.504905 1.518794 1.631959 22.339475 22.493994 22.530907 22.551948 22.563732 22.578259 22.599919 22.616183 22.637970 22.650642 22.658081 22.673811 22.676546 22.686949 22.692140 22.700294 22.707982 22.725039 22.787875 15.955313 15.955746 15.955871 15.956316 15.957600 15.954455 15.954981 15.957417 15.957492 15.958931 15.958896 15.958159 15.958314 15.958488 15.957856 15.957681 15.957654 15.957733 15.957725 1.452652 1.358149 1.320814 1.346601 1.376115 1.595896 1.479149 1.441539 1.433983 1.425805 1.473411 1.373675 1.453197 1.436556 1.263033 1.159353 1.260571 1.291446 0.989330 0.973354 0.855796 0.970543 1.306571 1.014202 1.023796 1.039818 1.095613 1.128162 1.025250 1.086183 1.060311 1.207489 1.093021 1.155235 1.082800 1.178414 1.124901 1.200740 1.146632 1.226954 1.204278 1.205832 1.114948 1.247650 1.188018 1.178181 1.275282 1.153110 1.048512 1.024881 1.297672 1.512285 1.129824 1.243484 1.363461 1.425271 1.089499 0.971000 0.971435 0.967155 0.990728 1.563888 1.051047 1.065165 1.047620 1.112750 1.035202 1.123160 1.122115 1.212123 0.992357 1.188440 1.183796 1.043117 1.354073 1.035864 1.094307 0.950149 1.207071 1.113028 1.223309 0.966500 0.995150 1.239640 1.164317 1.131094 1.115434 1.107067 1.090996 1.174215 1.172700 1.240715 1.297999 1.174890 1.072852 1.360952 1.448620 1.487127 1.287255 1.499801 1.670943 1.243413 1.287039 1.352234 1.463056 1.372846 1.220854 1.267403 1.377164 1.396555 1.419184 1.367417 1.109580 1.162537 1.209644 1.521536 1.601578 1.567581 1.656021 1.420267 1.666491 1.536581 1.587807 1.640015 1.601734 1.821550 1.626218 1.731059 1.710937 1.584419 1.640573 1.914827 2.108282 1.775857 2.006617 2.065150 2.302122 2.263351 2.144820 2.402850 1.797480 2.238899 1.896358 1.901314 2.607259 2.385323 1.799997 1.900224 2.033295 2.061006 1.898405 1.803092 1.943334 1.536151 1.823122 2.006762 2.663518 2.635749 2.071370 2.039070 1.794580 2.567971 2.409131 2.338374 2.302370 2.333317 2.976788 2.777539 2.766246 2.947098 3.003341 2.911408 3.047607 3.060804 3.111566 2.980067 3.040824 2.879491 2.779203 3.080975 2.681918 2.952719 2.959011 2.833347 3.094483 2.818334 2.788626 2.622588 2.586712 2.587330 2.850402 2.586262 2.644613 2.621554 2.650577 2.572559 2.676182 2.569576 2.619123 2.600876 2.564754 2.578966 2.558091 2.671999 2.621211 2.618587 2.778782 2.661161 2.821842 2.720189 2.755658 2.795761 2.776206 2.838808 2.891561 3.002021 57.407599 57.416640 57.417526 57.412043 57.406527 57.414392 57.411699 57.410039 57.402618 57.397473 57.392828 57.386962 57.384732 57.389414 57.380983 57.376461 57.385085 57.374300 57.383531 7.378752880565D+02 PT3169.900S 2017-04-25T16:12:54.000+02:00 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.17428 0.81398 0.71941 0.62648 0.87040 0.86103 0.90794 0.03351 0.01061 0.15723 1.17428 0.81412 0.72163 0.64808 0.86381 0.90155 0.90334 0.06730 0.22015 0.19131 1.17429 0.81411 0.72445 0.63119 0.86553 0.89751 0.90241 0.05554 0.19691 0.18491 1.17425 0.81416 0.72316 0.61680 0.86371 0.91621 0.89916 0.04196 0.18998 0.15843 1.17425 0.81417 0.72370 0.61331 0.86668 0.91444 0.89784 0.05158 0.16914 0.16529 1.17427 0.81418 0.72464 0.60553 0.86924 0.90403 0.89950 0.04246 0.18156 0.17978 1.17437 0.81389 0.75641 0.39380 0.80082 0.91463 0.88664 0.10659 -0.13433 -0.19103 1.17427 0.81419 0.72512 0.60357 0.86719 0.90642 0.89984 0.04506 0.17881 0.17299 1.17427 0.81419 0.72521 0.60219 0.86969 0.90129 0.90171 0.03739 0.17063 0.17201 1.17427 0.81421 0.72641 0.59608 0.86727 0.90423 0.90010 0.03934 0.17470 0.16619 1.17426 0.81425 0.72602 0.58910 0.86598 0.90395 0.90543 0.05471 0.16340 0.17353 1.17432 0.81397 0.75056 0.53340 0.81357 0.92973 0.90112 0.24005 0.07168 0.18834 1.17434 0.81400 0.75308 0.52481 0.81050 0.92850 0.90192 0.22179 0.08210 0.22553 1.17426 0.81426 0.72612 0.58811 0.86317 0.90846 0.90230 0.04552 0.17883 0.16649 1.17437 0.81408 0.75413 0.51966 0.79955 0.92820 0.89860 0.20177 0.02468 0.14758 1.17438 0.81410 0.75464 0.51499 0.80260 0.92907 0.89475 0.22184 0.04579 0.10210 1.17422 0.81432 0.72675 0.66937 0.89966 0.90855 0.91435 0.18045 0.20260 0.21487 1.17437 0.81413 0.75425 0.52115 0.80350 0.93984 0.88489 0.18154 0.14709 0.02984 1.17422 0.81433 0.72675 0.66935 0.89192 0.91849 0.91221 0.16469 0.22123 0.20842 0.52088 0.26782 0.51901 0.27266 0.52108 0.27126 0.51913 0.27837 0.51825 0.27181 0.52000 0.24492 0.51927 0.27931 0.51976 0.28987 0.51984 0.25211 0.51981 0.28397 0.51963 0.28363 0.51938 0.28337 0.51898 0.28620 0.51904 0.28396 0.51939 0.28976 0.51899 0.29153 0.51915 0.28702 0.51942 0.27713 0.51984 0.28056 0.52311 0.22607 0.52171 0.23121 0.51961 0.28051 0.51948 0.28166 0.52169 0.25077 0.52145 0.24973 0.51641 0.26665 0.51579 0.27307 0.51581 0.27215 0.52104 0.24860 0.51568 0.27307 0.51607 0.26689 0.51571 0.27296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.174880 -0.505578 -0.446839 -0.397814 -0.390383 -0.395187 0.478203 -0.387454 -0.368577 -0.362808 -0.370630 -0.416724 -0.436566 -0.367530 -0.262631 -0.254252 -0.705140 -0.250596 -0.701622 0.211296 0.208333 0.207661 0.202498 0.209937 0.235075 0.201414 0.190367 0.228048 0.196220 0.196743 0.197258 0.194815 0.197004 0.190845 0.189482 0.193837 0.203451 0.199603 0.250824 0.247077 0.199890 0.198864 0.227536 0.228817 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0.89426 0.04649 0.17653 0.17163 1.17432 0.81423 0.72449 0.61392 0.86108 0.89698 0.89128 0.03904 0.16821 0.16490 1.17432 0.81423 0.72486 0.61175 0.85901 0.89584 0.89420 0.04082 0.17080 0.16820 1.17431 0.81428 0.72433 0.60822 0.85484 0.90109 0.89319 0.05731 0.16812 0.16488 1.17437 0.81402 0.75010 0.54897 0.76702 0.92171 0.92774 0.24973 0.08477 0.16465 1.17440 0.81404 0.75288 0.54718 0.76474 0.91755 0.92844 0.25214 0.09949 0.19542 1.17431 0.81428 0.72445 0.60710 0.85276 0.89886 0.89692 0.04671 0.17201 0.16976 1.17442 0.81412 0.75407 0.53357 0.75401 0.91697 0.93242 0.24798 0.01246 0.10762 1.17442 0.81414 0.75508 0.52265 0.75389 0.91988 0.92837 0.24947 0.04461 0.06562 1.17427 0.81436 0.72496 0.68437 0.88989 0.90250 0.90598 0.18029 0.20778 0.21384 1.17442 0.81417 0.75388 0.53785 0.76127 0.93344 0.90912 0.24973 0.13886 -0.02429 1.17427 0.81436 0.72500 0.68400 0.88251 0.90744 0.90829 0.16668 0.21666 0.21787 0.51636 0.28799 0.51405 0.29007 0.51456 0.28711 0.51401 0.29122 0.51444 0.28873 0.51328 0.26670 0.51359 0.30042 0.51340 0.30419 0.51316 0.26975 0.51389 0.29723 0.51383 0.29343 0.51377 0.29738 0.51355 0.29316 0.51354 0.29791 0.51365 0.30153 0.51360 0.29842 0.51360 0.29959 0.51406 0.28747 0.51431 0.29133 0.51717 0.25551 0.51677 0.25228 0.51420 0.29133 0.51417 0.29024 0.51658 0.26235 0.51645 0.26101 0.51142 0.27364 0.51101 0.28005 0.51098 0.27897 0.51614 0.25815 0.51098 0.27934 0.51144 0.27380 0.51098 0.27969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.186709 -0.445853 -0.440503 -0.384669 -0.375814 -0.376939 0.499878 -0.377335 -0.348448 -0.354030 -0.360574 -0.403084 -0.446280 -0.357164 -0.247618 -0.228128 -0.698236 -0.248443 -0.697078 0.195651 0.195878 0.198328 0.194765 0.196831 0.220016 0.185990 0.182410 0.217088 0.188878 0.192739 0.188856 0.193291 0.188554 0.184819 0.187976 0.186813 0.198466 0.194352 0.227324 0.230947 0.194462 0.195582 0.221074 0.222539 0.214940 0.208944 0.210046 0.225706 0.209682 0.214756 0.209327 0.00000 -9.83825468e-03 1.02342640e-01 -2.68166647e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0250 0.2601 -0.0682 0.2701 -126.9351 -117.2062 -116.0129 -0.5927 -0.0947 -1.3202 -6.8837 2.8452 4.0385 -0.5927 -0.0947 -1.3202 14.1131 -55.3401 -3.5340 11.8718 -12.9258 -6.8400 10.3041 -20.4085 -4.6630 0.7287 -13385.1436 -2298.5123 -506.1184 -4.4944 -113.9363 -99.5806 -19.4688 -118.6842 -16.4192 -2630.4914 -2257.3061 -478.5295 -33.1821 -42.5469 -27.1339 0 -742.1745851 5.303E-9 1.204E-5 -5.1178266,2.1153023,3.0025243,-0.4406644,-0.0704105,-0.9815059 C01 [X(C19H32)] -0.0098383 0.1023426 -0.0268167 @ 0.000010426 -0.000013947 -0.000017411 -0.000049085 0.000031775 -0.000015576 0.000000361 0.000013733 -0.000017244 0.000027959 0.000009999 0.000010360 0.000008799 0.000019994 0.000021445 -0.000012056 -0.000000746 0.000004668 -0.000007235 0.000032438 0.000055711 0.000006966 0.000000023 0.000004290 -0.000000272 -0.000006665 -0.000007812 -0.000004360 -0.000001746 0.000001428 0.000001688 0.000009846 0.000003265 0.000003774 -0.000011472 -0.000036289 0.000012943 -0.000056339 -0.000029311 0.000001933 -0.000004240 0.000000562 0.000004854 -0.000023763 -0.000024513 -0.000000339 0.000024395 -0.000025531 0.000000297 -0.000000245 -0.000001449 -0.000003295 -0.000003389 0.000024292 -0.000002963 -0.000006708 0.000003820 -0.000003987 -0.000010061 0.000014519 0.000000113 -0.000004357 0.000007757 0.000002797 -0.000001537 -0.000002576 0.000014259 0.000003581 0.000009493 0.000001317 0.000004762 0.000001568 0.000001457 -0.000013023 -0.000001621 -0.000002936 -0.000001624 0.000004525 0.000005835 0.000004465 -0.000004748 0.000002019 -0.000004308 -0.000002053 0.000001315 -0.000003506 0.000004919 0.000002497 -0.000003883 -0.000001306 -0.000002315 -0.000000228 -0.000000490 0.000000462 0.000000317 0.000000765 -0.000004357 -0.000000314 -0.000000881 -0.000002584 0.000004151 0.000002228 0.000003545 -0.000004925 0.000001464 -0.000000962 -0.000002885 0.000005627 -0.000002881 0.000002107 -0.000000521 0.000000162 0.000003337 -0.000002319 -0.000004523 -0.000002735 0.000006579 -0.000009312 0.000008862 -0.000000244 -0.000002654 -0.000003133 0.000001234 0.000001163 0.000000170 0.000000416 0.000002941 0.000001760 -0.000003072 0.000000768 0.000008559 -0.000006160 -0.000010349 0.000003456 0.000000953 -0.000002220 0.000004064 0.000002896 -0.000002597 0.000001354 -0.000000212 0.000004485 0.000003235 -0.000004226 0.000000789 -0.000005465 0.000000565 0.000005168 -0.000001456 0.000004724 0.000000193 -0.000003682 0.000005497 228.2032999999999 AuxInfo=1/0/N:19,17,14,11,10,9,8,6,18,5,4,15,16,3,2,12,13,1,7/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,16.3,17.3,19.3/rA:51CCCCCCC3CCCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s5;s8;s9;s7;s7;s10;s12;s13;s11;s15s16;s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000020632 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:19,17,14,11,10,9,8,6,18,5,4,15,16,3,2,12,13,1,7/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,16.3,17.3,19.3/rA:51CCCCCCC3CCCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s5;s8;s9;s7;s7;s10;s12;s13;s11;s15s16;s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2325.inp" -scrdir="/scratch/" chk=000020632-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020632 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.015589 0.004370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.360865e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.2051281636 254 584 254 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H32 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,17,14,11,10,9,8,6,18,5,4,15,16,3,2,12,13,1,7/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,16.3,17.3,19.3/rA:51CCCCCCC3CCCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s5;s8;s9;s7;s7;s10;s12;s13;s11;s15s16;s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5228732 0.1093176 0.0949137 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= 15931 NPrTT= 78310 LenC2= 12815 LenP2D= 39079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.61D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 235 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -741.690946561630 -741.858657371269 -0.167710809638 -742.172307557174 -0.313650185905 -742.169824226182 0.002483330992 -742.174230639821 -0.004406413639 -742.174421473925 -0.000190834104 -742.174429083044 -0.000007609119 -742.174580002445 -0.000150919401 -742.174579982021 0.000000020425 -742.174580274037 -0.000000292016 -742.174580359244 -0.000000085208 -742.174580367922 -0.000000008677 -742.174580368167 -0.000000000245 -742.174580368221 -0.000000000055 -742.174580368207 0.000000000014 -742.174580368 15 7.378752982040e+02 -4.412105680722e+03 1.585850673986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715684. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.75D+02 8.53D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.03D+01 1.63D+00. 153 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.31D-01 4.08D-02. 151 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.47D-05 5.38D-04. 58 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.97D-09 3.41D-06. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.39D-13 2.81D-08. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.87D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 672 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.645 -1.901 210.467 0.138 -2.213 178.161 254.193 -11.238 367.614 -0.542 0.470 352.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4117.700S 2017-04-25T16:30:23.000+02:00 -9.90595 -9.90156 -9.90128 -9.90023 -9.89905 -9.89762 -9.89746 -9.88525 -9.88523 -9.88336 -9.88312 -9.88095 -9.88094 -9.88054 -9.88023 -9.87969 -9.87959 -9.87555 -9.87543 -0.77375 -0.73384 -0.71924 -0.70757 -0.68794 -0.66787 -0.66464 -0.65393 -0.62465 -0.59351 -0.56378 -0.54438 -0.53567 -0.52592 -0.50767 -0.50607 -0.50225 -0.49478 -0.45371 -0.42343 -0.41717 -0.40725 -0.39581 -0.39357 -0.38344 -0.38087 -0.37272 -0.36750 -0.36556 -0.36369 -0.35055 -0.34922 -0.34537 -0.32969 -0.32280 -0.31813 -0.31496 -0.30639 -0.30602 -0.30023 -0.29322 -0.28783 -0.28255 -0.27907 -0.27418 -0.27302 -0.27111 -0.26905 -0.26764 -0.26630 -0.26593 -0.24859 -0.22033 -0.21026 -0.03361 -0.02991 0.08427 0.08906 0.09318 0.09404 0.09639 0.09890 0.10183 0.10356 0.10687 0.12029 0.12326 0.13178 0.13939 0.14135 0.14490 0.14739 0.15088 0.15219 0.15408 0.15786 0.16113 0.16574 0.16658 0.17850 0.18012 0.18211 0.18247 0.18470 0.18541 0.18979 0.19287 0.19531 0.20031 0.20548 0.20853 0.21143 0.21684 0.21976 0.22242 0.22887 0.23422 0.23848 0.24012 0.24298 0.25066 0.25551 0.25927 0.26541 0.27693 0.27866 0.28157 0.28197 0.28812 0.29525 0.29692 0.30168 0.31136 0.31291 0.31694 0.32403 0.32766 0.33010 0.33633 0.33965 0.34821 0.35517 0.36136 0.36620 0.36706 0.37088 0.37995 0.38204 0.39718 0.40137 0.40437 0.40820 0.41442 0.42180 0.42508 0.43402 0.44171 0.44864 0.47427 0.47782 0.48269 0.49182 0.49327 0.49702 0.50565 0.50828 0.52143 0.52749 0.53139 0.53990 0.54816 0.56122 0.58045 0.58357 0.58664 0.59962 0.62087 0.63995 0.65211 0.65575 0.68361 0.71298 0.72653 0.77020 0.81162 0.84792 0.85330 0.86444 0.88541 0.89894 0.91754 0.91966 0.93187 0.95407 0.96039 0.96921 0.98219 0.99185 0.99332 1.00449 1.01187 1.01889 1.03803 1.04082 1.04571 1.05989 1.07444 1.08450 1.08665 1.08752 1.09428 1.10762 1.12101 1.12832 1.13884 1.15217 1.16272 1.17788 1.18574 1.18856 1.19238 1.19724 1.20234 1.21631 1.22370 1.22635 1.25111 1.29665 1.32927 1.33634 1.36231 1.38175 1.43777 1.50490 1.51879 1.63196 22.33948 22.49399 22.53091 22.55195 22.56373 22.57826 22.59992 22.61618 22.63797 22.65064 22.65808 22.67381 22.67655 22.68695 22.69214 22.70029 22.70798 22.72504 22.78788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.186762 -0.445827 -0.440479 -0.384694 -0.375814 -0.376941 0.499942 -0.377347 -0.348449 -0.354029 -0.360558 -0.403092 -0.446306 -0.357167 -0.247626 -0.228139 -0.698238 -0.248449 -0.697084 0.195645 0.195879 0.198330 0.194764 0.196830 0.220022 0.185996 0.182408 0.217085 0.188879 0.192742 0.188860 0.193294 0.188554 0.184816 0.187978 0.186814 0.198462 0.194348 0.227323 0.230962 0.194465 0.195584 0.221071 0.222542 0.214939 0.208943 0.210046 0.225709 0.209684 0.214756 0.209330 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 C C C C C C C C C C C C C C C C C C C 0.008883 -0.051617 -0.048886 0.021323 0.023679 0.004681 0.499942 0.004808 0.024920 0.020763 0.032251 -0.175769 -0.215344 0.032882 -0.026555 -0.005596 -0.064310 -0.022740 -0.063315 0.00000 9.43859177e-03 -1.02278493e-01 -2.74004990e-02 2.16644661e+02 -1.90090934e+00 2.10467022e+02 1.37521640e-01 -2.21334528e+00 1.78160956e+02 -2.5479 -0.0013 0.0002 0.0011 4.8397 9.1700 21.2648 28.7844 34.1745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0862 28.7614 34.1118 35.9727 47.5245 50.9772 61.7045 80.0631 94.5269 100.9242 122.0073 127.7995 141.9503 143.1987 169.2888 174.4576 209.9573 220.1720 233.9670 241.0123 242.4081 320.3959 335.2927 362.7877 404.3811 433.5723 446.7493 474.7562 515.1052 556.4699 576.2990 617.1445 704.8945 721.3408 722.8378 726.8980 733.7468 747.9057 771.9088 776.1370 821.6725 850.3689 851.5340 886.5170 889.4431 910.3842 916.2987 955.8979 971.9817 973.1092 986.2528 991.2343 992.0468 999.4641 1006.4439 1025.5001 1030.2973 1045.0604 1052.7704 1062.5896 1070.0212 1077.5690 1079.7100 1081.2980 1099.2982 1115.3220 1118.7331 1134.7031 1170.4402 1186.9048 1189.8286 1196.0651 1201.3202 1214.2925 1230.3900 1238.2245 1252.7680 1262.6892 1268.3281 1282.5118 1285.0184 1288.0443 1289.8365 1293.4215 1295.8481 1306.0037 1315.0187 1318.0115 1340.3512 1346.2096 1352.4685 1353.2876 1353.8789 1360.8486 1383.4854 1387.2261 1387.7672 1440.0451 1455.0352 1460.4750 1460.8107 1462.3489 1464.2977 1468.0339 1470.4245 1475.8834 1477.3300 1478.5946 1479.5793 1481.9276 1483.3276 1487.4574 1488.0225 1590.8362 1612.0216 2947.1526 2949.0424 2949.5197 2951.2703 2952.2398 2954.0031 2956.1180 2960.0759 2963.8868 2967.1224 2968.1990 2970.6186 2970.7263 2983.5369 2989.9335 2992.1788 2999.0943 3004.7287 3012.6721 3019.5004 3029.7155 3039.0158 3042.4303 3067.5431 3067.5932 3069.2804 3069.4929 3112.8581 3114.2202 3129.8327 3140.3372 3159.6051 3.8493 3.8645 3.7420 3.6191 1.7204 1.6847 2.7752 3.5517 2.1363 1.9938 2.0409 2.0932 3.0184 2.0098 3.8862 2.5946 3.1932 2.8386 1.1161 1.1307 3.0255 3.2279 3.2137 3.4554 2.8067 3.2797 3.0174 3.1943 3.3602 2.7142 2.6850 6.3787 1.6560 1.2780 1.0659 1.3180 1.3354 1.1975 1.3823 1.7172 1.2637 1.2818 1.2690 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