Gaussian 09 GINC-KIMIK2024 CBGUSER 000200509 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17656.inp" -scrdir="/scratch/" chk=000200509.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200509 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 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 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 22 13 15 21 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 43 44 45 46 47 16 17 19 48 20 49 19 20 21 50 51 22 52 53 54 1.4658 1.366 1.2156 1.5347 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5348 1.1075 1.1075 1.5345 1.1071 1.1071 1.5322 1.1077 1.1077 1.5353 1.1069 1.1069 1.5264 1.1095 1.1095 1.5271 1.1076 1.1076 1.1025 1.1025 1.0959 1.0957 1.0959 1.4036 1.4139 1.3965 1.0837 1.3851 1.0878 1.4001 1.4142 1.487 1.0915 1.0966 1.5046 1.0966 1.0966 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 1 11 11 43 12 12 12 45 45 46 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 2 2 18 21 21 21 52 52 53 1 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 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 11 43 44 43 44 44 45 46 47 46 47 47 16 17 17 19 48 48 20 49 49 20 21 21 18 50 50 18 51 51 18 22 22 52 53 54 53 54 54 118.6524 111.4227 109.8421 109.8421 109.9077 109.9076 105.7636 111.415 109.8998 109.8998 109.8404 109.8401 105.7925 111.3611 109.8125 109.8123 109.9445 109.9445 105.8168 111.4425 109.8937 109.8934 109.8442 109.844 105.7669 111.3736 109.8616 109.8615 109.9296 109.9298 105.7311 111.4287 109.8735 109.8738 109.8593 109.8597 105.7918 111.1062 109.7261 109.7259 110.0786 110.0783 105.9978 111.4947 109.9687 109.9685 109.7737 109.7737 105.6989 110.9493 110.7583 110.758 109.5839 109.5845 105.0399 111.7127 109.8605 109.8607 109.7014 109.7015 105.8346 102.531 108.4757 108.4765 112.9979 112.9977 110.8598 111.6154 111.1896 111.6157 107.4143 107.3619 107.414 125.4473 112.9125 121.6402 118.4926 121.6208 119.8865 118.5822 119.4633 121.9545 119.3111 123.184 117.5048 121.0488 118.6262 120.325 120.925 120.4746 118.6004 121.2625 120.5563 118.1812 111.928 111.926 110.4418 108.1828 107.0597 107.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 1 1 17 17 1 1 16 16 15 15 48 48 15 15 49 49 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 13 13 13 15 15 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 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 11 43 44 16 17 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 20 49 20 49 18 50 18 50 18 51 18 51 16 50 16 50 17 51 17 51 2 22 2 22 52 53 54 52 53 54 -179.9971 60.2511 -60.2451 -0.0023 179.9984 -179.9998 -58.015 58.0158 57.9647 179.9495 -64.0197 -57.9644 64.0204 -179.9488 -179.9982 -57.9777 57.9815 -58.0005 64.02 179.9792 58.0043 -179.9752 -64.016 179.9962 57.9923 -58.0004 57.9771 -64.0269 179.9805 -57.9849 -179.9888 64.0185 179.9983 57.9546 -57.9577 58.0543 -63.9895 -179.9017 -58.0579 179.8984 63.9861 -179.9979 58.0022 -57.9974 -57.9654 -179.9653 64.0351 57.97 -64.0298 179.9705 179.9978 58.0369 -58.0417 -57.9978 -179.9588 63.9627 57.9934 -63.9676 179.9539 179.9955 57.994 -58.0032 -57.9964 -179.9979 64.0048 57.9869 -64.0146 179.9881 -179.9977 -58.0638 58.0678 -58.2421 63.6918 179.8234 58.2471 -179.819 -63.6874 179.9999 58.0183 -58.0181 -57.8861 -179.8677 64.0959 57.8863 -64.0954 179.8682 179.9909 -63.4576 63.4386 57.3739 173.9253 -59.1784 -57.392 59.1594 -173.9443 -60.0854 179.9895 60.0646 61.9878 -57.9374 -177.8623 177.8412 57.916 -62.0089 -179.997 0.0035 0.0023 -179.9973 179.9971 -0.0032 -0.0022 179.9975 0.0001 -179.9992 179.9996 0.0003 -0.0002 179.9994 -179.9998 -0.0003 -0.0024 179.9969 179.9971 -0.0036 0.0024 -179.9971 -179.9971 0.0034 179.9939 -0.008 -0.0067 179.9914 -119.1872 119.1676 -0.0077 60.8147 -60.8305 179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12205 LenP2D= 37514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.05D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00303 0.00305 0.00307 0.00307 0.00308 0.00310 0.00313 0.00337 0.00407 0.00416 0.00697 0.00822 0.00937 0.01670 0.01959 0.01995 0.02049 0.02078 0.02094 0.02104 0.02112 0.02130 0.02164 0.03407 0.03407 0.03408 0.03410 0.03416 0.03421 0.03430 0.03477 0.03493 0.03494 0.03605 0.04761 0.04769 0.04769 0.04770 0.04770 0.04772 0.04781 0.04786 0.04819 0.04845 0.05372 0.05480 0.05558 0.05586 0.07014 0.07450 0.08201 0.08308 0.08407 0.08415 0.08416 0.08434 0.08435 0.08435 0.08439 0.08443 0.10880 0.12123 0.12195 0.12257 0.12269 0.12271 0.12282 0.12284 0.12285 0.12287 0.12291 0.13498 0.14319 0.15248 0.16000 0.16000 0.16000 0.16001 0.16014 0.16033 0.16109 0.16338 0.20029 0.21879 0.21903 0.21908 0.21909 0.21909 0.21909 0.21911 0.21923 0.21959 0.21995 0.22249 0.22965 0.23655 0.24129 0.24974 0.25086 0.25561 0.28942 0.28954 0.28990 0.28994 0.28996 0.29002 0.29012 0.29079 0.29620 0.29676 0.30753 0.31430 0.32034 0.32292 0.32652 0.32776 0.32843 0.32847 0.32856 0.32862 0.32863 0.32878 0.32896 0.32899 0.32900 0.32904 0.32907 0.32908 0.32909 0.32912 0.32913 0.32925 0.32927 0.33272 0.33409 0.33462 0.33861 0.34069 0.34087 0.34096 0.34137 0.34176 0.34424 0.34820 0.35052 0.35676 0.37688 0.40676 0.41662 0.44881 0.45120 0.46011 0.48270 0.53861 0.80715 RFO step: Lambda=-1.90893688D-08. 1 2 0.00033047 0.00000006 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.92014 2.09799 2.09803 2.92016 2.09833 2.09806 2.91979 2.09796 2.09827 2.92055 2.09813 2.09814 2.92038 2.09729 2.09734 2.92023 2.09821 2.09841 2.92188 2.09818 2.09782 2.92138 2.09821 2.09830 2.88983 2.09158 2.09155 2.91784 2.09631 2.09639 2.09729 2.09738 2.09108 2.08942 2.09100 2.68303 2.68727 2.66407 2.06637 2.64492 2.06762 2.68176 2.69607 2.82751 2.06974 2.06916 2.88765 2.09013 2.09022 2.07959 2.06665 1.97836 1.90736 1.90590 1.90825 1.90602 1.85381 1.97817 1.90606 1.90824 1.90606 1.90737 1.85383 1.97631 1.90757 1.90573 1.90911 1.90674 1.85442 1.97867 1.90618 1.90802 1.90614 1.90711 1.85355 1.97657 1.90849 1.90678 1.90784 1.90547 1.85473 1.97904 1.90769 1.90602 1.90698 1.90631 1.85362 1.96556 1.90360 1.90599 1.91337 1.91528 1.85681 1.97843 1.90775 1.90894 1.90545 1.90566 1.85345 1.95630 1.91869 1.92046 1.89887 1.90147 1.86565 1.97261 1.90510 1.90454 1.91177 1.91194 1.85410 1.86858 1.90853 1.90808 1.94074 1.93823 1.89922 1.93709 1.94714 1.93691 1.88101 1.87749 1.88137 2.17419 2.01324 2.09576 2.08314 2.11251 2.08753 2.09165 2.06753 2.12401 2.06625 2.14475 2.07219 2.11697 2.07003 2.09619 2.11260 2.11348 2.05710 2.10935 2.09771 2.07612 1.93985 1.94009 1.90017 1.87660 1.90344 1.90307 -3.12703 1.05176 -1.02590 -0.00646 3.13445 -3.13187 -1.00270 1.01886 1.01823 -3.13578 -1.11422 -1.00273 1.12644 -3.13519 3.12713 -1.02314 0.99858 -1.02348 1.10945 3.13116 0.99805 3.13097 -1.13049 3.12916 0.99945 -1.02172 0.99999 -1.12972 3.13229 -1.02109 3.13239 1.11121 -3.12883 1.02221 -1.00097 1.02229 -1.10985 -3.13304 -1.00084 -3.13299 1.12701 -3.13483 1.01622 -1.00477 -1.00510 -3.13724 1.12496 1.01555 -1.11659 -3.13757 3.12872 1.00045 -1.02206 -1.02195 3.13296 1.11045 1.00013 -1.12814 3.13253 3.13368 1.00388 -1.01857 -1.01697 3.13642 1.11397 1.00378 -1.12602 3.13472 -3.12546 -1.01123 1.03898 -1.00272 1.11150 -3.12147 1.03058 -3.13839 -1.08817 -3.13913 1.01202 -1.00728 -1.00805 -3.14009 1.12380 1.01129 -1.12075 -3.14005 3.13323 -1.06618 1.05143 1.00762 3.09139 -1.07418 -1.02033 1.06344 -3.10214 -1.04682 3.13832 1.03995 1.08147 -1.01656 -3.11493 3.10867 1.01063 -1.08774 3.14024 -0.00157 -0.00064 3.14073 -3.14033 0.00059 0.00061 3.14153 0.00000 3.14150 -3.14138 0.00012 0.00006 3.14110 -3.14084 0.00020 0.00065 -3.14085 -3.14062 0.00107 -0.00068 3.14144 3.14060 -0.00046 -3.13935 0.00281 0.00256 -3.13846 -2.09912 2.09448 -0.00217 1.04190 -1.04768 3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001717 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.641198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 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 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 22 13 15 21 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 43 44 45 46 47 16 17 19 48 20 49 19 20 21 50 51 22 52 53 54 1.4796 1.395 1.2691 1.5453 1.5453 1.1102 1.1102 1.5453 1.1104 1.1102 1.5451 1.1102 1.1104 1.5455 1.1103 1.1103 1.5454 1.1098 1.1099 1.5453 1.1103 1.1104 1.5462 1.1103 1.1101 1.5459 1.1103 1.1104 1.5292 1.1068 1.1068 1.5441 1.1093 1.1094 1.1098 1.1099 1.1065 1.1057 1.1065 1.4198 1.422 1.4098 1.0935 1.3996 1.0941 1.4191 1.4267 1.4962 1.0953 1.0949 1.5281 1.106 1.1061 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 1 11 11 43 12 12 12 45 45 46 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 2 2 18 21 21 21 52 52 53 1 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 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 11 43 44 43 44 44 45 46 47 46 47 47 16 17 17 19 48 48 20 49 49 20 21 21 18 50 50 18 51 51 18 22 22 52 53 54 53 54 54 118.4076 113.3511 109.2836 109.2008 109.3351 109.2071 106.215 113.3416 109.209 109.3337 109.2096 109.2841 106.2154 113.2341 109.2958 109.1907 109.3839 109.2481 106.2497 113.369 109.2165 109.3215 109.2145 109.2694 106.1997 113.2481 109.349 109.2509 109.3111 109.1755 106.2682 113.3913 109.3027 109.2069 109.2613 109.2238 106.2034 112.6178 109.0685 109.2059 109.628 109.738 106.3872 113.3549 109.3069 109.3746 109.1743 109.1858 106.1945 112.086 109.9298 110.0328 108.7987 108.9477 106.8976 113.0223 109.1538 109.122 109.5367 109.546 106.2324 107.0619 109.3513 109.3209 111.1976 111.0544 108.8173 110.9859 111.5629 110.9767 107.7749 107.5719 107.7957 124.5742 115.3486 120.0772 119.3548 121.0404 119.6048 119.8444 118.4614 121.6942 118.3858 122.8843 118.7299 121.2954 118.6006 120.104 121.0424 121.0962 117.8613 120.856 120.1883 118.9557 111.1368 111.1556 108.8718 107.5208 109.0642 109.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 1 1 17 17 1 1 16 16 15 15 48 48 15 15 49 49 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 13 13 13 15 15 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 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 11 43 44 16 17 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 20 49 20 49 18 50 18 50 18 51 18 51 16 50 16 50 17 51 17 51 2 22 2 22 52 53 54 52 53 -179.167 60.258 -58.7808 -0.3438 179.6098 -179.4336 -57.4396 58.3857 58.3501 -179.6559 -63.8306 -57.4423 64.5517 -179.623 179.1774 -58.6148 57.2203 -58.635 63.5728 179.4079 57.1897 179.3974 -64.7675 179.296 57.2715 -58.5324 57.3023 -64.7222 179.4739 -58.4958 179.4797 63.6758 -179.2614 58.5762 -57.3444 58.5799 -63.5825 -179.503 -57.3364 -179.4988 64.5807 -179.6078 58.2294 -57.5631 -57.5822 -179.745 64.4625 58.1916 -63.9712 -179.7637 179.2517 57.3112 -58.5703 -58.5648 179.4948 63.6132 57.2924 -64.648 179.4704 179.5517 57.5227 -58.3552 -58.2625 179.7085 63.8306 57.5165 -64.5125 179.6096 -179.0858 -57.9516 59.5189 -57.4624 63.6718 -178.8576 59.0369 -179.8289 -62.3583 -179.8585 57.9848 -57.7128 -57.7556 -179.9123 64.3901 57.9433 -64.2135 -179.911 179.5059 -61.1012 60.2312 57.7219 177.1149 -61.5527 -58.4773 60.9157 -177.7519 -59.9756 179.8155 59.5864 61.9664 -58.2425 -178.4716 178.1165 57.9076 -62.3215 179.9181 -0.0907 -0.0334 179.9578 -179.9243 0.0382 0.0316 179.994 -0.0018 179.997 -179.9931 0.0057 0.0056 179.9713 -179.9556 0.0101 0.0379 -179.9609 -179.9405 0.0607 -0.0398 179.9934 179.9395 -0.0273 -179.8798 0.155 0.1418 -179.8233 -120.2524 120.0315 -0.1045 59.713 -60.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1595522 0.0366432 0.0361376 -9.91638 -9.91105 -9.90567 -9.90513 -9.90360 -9.89967 -9.89652 -9.88999 -9.88719 -9.88650 -9.88405 -9.88313 -9.88262 -9.88153 -9.88090 -9.88061 -9.87268 -0.98978 -0.96565 -0.79023 -0.74460 -0.73188 -0.71760 -0.70184 -0.69027 -0.68599 -0.66593 -0.64955 -0.62416 -0.59081 -0.56724 -0.55781 -0.53936 -0.52918 -0.51917 -0.51173 -0.50844 -0.50153 -0.48037 -0.45089 -0.43487 -0.43063 -0.42400 -0.41808 -0.40470 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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 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -4.7366 -2.6793 1.7190 5.7070 -187.2972 -133.9809 -134.7935 -18.7118 11.3906 -2.4028 -35.2733 18.0429 17.2304 -18.7118 11.3906 -2.4028 -316.7462 -3.0199 -15.3075 62.6006 -164.5435 93.5784 51.9054 -1.6155 -7.2401 -24.6908 -43713.5032 -588.8781 -399.5030 -1545.2634 521.8958 -166.7329 118.8543 -245.1734 118.9837 -6296.1538 -6251.8574 -165.7780 -38.1256 -101.0188 -56.0159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9409446 0.0355622 0.0350334 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= 241 245 248 249 249 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12074 LenP2D= 37041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 245 245 246 246 246 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -929.951705802478 -930.080350488716 -0.128644686238 -930.394765131677 -0.314414642960 -927.171443620718 3.223321510959 -930.177924463299 -3.006480842581 -930.490031152332 -0.312106689033 -930.504346735519 -0.014315583187 -930.505318918991 -0.000972183472 -930.505752445994 -0.000433527002 -930.505768350939 -0.000015904945 -930.505803641628 -0.000035290689 -930.505802402616 0.000001239012 -930.505804158281 -0.000001755665 -930.505804159790 -0.000000001510 -930.505804195068 -0.000000035277 -930.505804198638 -0.000000003570 -930.505804198748 -0.000000000111 -930.505804198739 0.000000000010 -930.505804199 18 9.264494813935e+02 -5.249283547445e+03 1.849490267377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86352798e+00 -1.05413611e+00 6.76321285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008943738 0.002971824 -0.002220706 0.048436363 0.051265330 -0.033747568 0.000255439 -0.005477162 0.003679360 -0.000341747 0.005656484 -0.003802382 -0.000252428 0.005519886 -0.003708204 0.000191974 -0.005523602 0.003711076 0.000353259 -0.004932151 0.003312543 -0.000462775 0.005413203 -0.003638096 -0.000560943 0.003839131 -0.002567432 -0.001026797 -0.005090684 0.003390089 -0.001319433 -0.004324588 0.002862912 -0.001171737 0.000476556 -0.000307275 -0.000566421 0.013467368 -0.009075701 -0.005735300 -0.002018467 0.001194218 0.003363357 0.008467424 -0.005637097 -0.002399034 -0.002311009 0.001531917 0.003108627 -0.001004806 0.000717091 0.007398273 0.002451609 -0.001515721 0.001903866 -0.008613149 0.005897742 0.006628262 0.008929186 -0.005944963 -0.039221941 -0.040527722 0.026693669 0.012004775 -0.010087487 0.007085812 -0.000001000 0.001075568 0.001694120 0.000086389 -0.001168310 -0.001585156 0.000069514 -0.001193029 -0.001701183 -0.000019796 0.001131907 0.001699265 0.000006989 0.001136656 0.001629242 0.000094522 -0.001125550 -0.001677802 0.000093939 -0.001138402 -0.001667589 0.000004846 0.001162659 0.001696028 0.000112726 0.000744824 0.001673481 0.000198179 -0.001268444 -0.001270191 -0.000059528 0.001106116 0.001726200 0.000030916 -0.001228738 -0.001689215 -0.000370116 -0.000962998 -0.001300610 -0.000410893 0.000835771 0.001328732 0.000044646 -0.001170800 -0.001873591 -0.000031184 0.001342035 0.001801925 0.001018075 -0.003265739 0.001644271 0.000972197 -0.002673948 0.002458503 0.000831512 0.000717511 0.001012180 0.000917845 -0.000701074 -0.001029753 -0.003105134 -0.002614055 0.004144106 -0.002952695 -0.004889226 0.000771438 0.000315608 0.006331224 0.002617338 -0.006284907 -0.002881782 0.001823096 0.000548306 -0.000048887 -0.006842650 -0.004772279 -0.003901629 0.002562918 -0.002809781 0.002247412 -0.001573027 0.001086105 -0.001733818 0.001180461 0.000685159 -0.001692461 0.001160256 -0.004048040 -0.005047876 -0.001568927 -0.004193548 -0.000487921 0.005147047 0.000299528 0.002815830 -0.001902197 0.051265330 0.008606411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.517810552363 -930.517839882390 -0.000029330027 -930.517834860001 0.000005022389 -930.517840339243 -0.000005479242 -930.517840543607 -0.000000204363 -930.517840556820 -0.000000013214 -930.517840557592 -0.000000000771 -930.517840557656 -0.000000000064 -930.517840557649 0.000000000007 -930.517840558 9 9.255246404247e+02 -5.207375323951e+03 1.829029280529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801748 -18.742235 -9.981825 -9.977687 -9.962147 -9.922466 -9.917337 -9.914444 -9.912248 -9.910710 -9.903683 -9.902252 -9.894755 -9.894486 -9.891282 -9.888643 -9.887092 -9.886720 -9.885830 -9.885009 -9.884307 -9.878338 -0.978270 -0.936145 -0.786117 -0.741928 -0.728334 -0.714323 -0.700030 -0.688037 -0.684677 -0.663923 -0.649914 -0.623579 -0.591198 -0.566063 -0.561181 -0.541521 -0.529339 -0.518149 -0.510784 -0.507502 -0.500369 -0.481234 -0.448515 -0.432025 -0.429209 -0.421655 -0.416867 -0.406317 -0.398870 -0.391571 -0.388266 -0.383734 -0.376928 -0.376767 -0.371974 -0.364460 -0.356127 -0.354224 -0.353463 -0.341869 -0.335724 -0.331807 -0.326440 -0.323213 -0.315851 -0.311764 -0.309831 -0.301306 -0.294935 -0.291543 -0.288868 -0.285380 -0.283162 -0.280138 -0.277510 -0.276484 -0.273918 -0.270892 -0.254296 -0.237405 -0.204602 -0.193092 -0.084229 -0.046380 0.003403 0.042189 0.070611 0.077957 0.081681 0.084148 0.088809 0.091694 0.097612 0.106327 0.106616 0.112984 0.115768 0.129779 0.133461 0.135187 0.138848 0.141417 0.142628 0.143910 0.145609 0.151901 0.155118 0.159076 0.161669 0.164738 0.169053 0.175795 0.176176 0.179090 0.179592 0.180823 0.185134 0.186771 0.192881 0.193292 0.195571 0.197995 0.202259 0.202704 0.207588 0.214877 0.224026 0.224615 0.230953 0.236545 0.238944 0.244206 0.244901 0.250585 0.256096 0.263553 0.265296 0.268215 0.275804 0.277781 0.279782 0.287406 0.296294 0.298141 0.302554 0.303783 0.307998 0.311301 0.311715 0.318658 0.320884 0.329467 0.335751 0.335951 0.340661 0.345816 0.352096 0.354792 0.356082 0.368356 0.379111 0.382779 0.383288 0.384509 0.392516 0.404626 0.406083 0.408626 0.412690 0.423698 0.424925 0.431209 0.442634 0.452114 0.456109 0.461303 0.462684 0.464312 0.474820 0.489136 0.493948 0.495873 0.503684 0.509929 0.522297 0.522459 0.532450 0.548152 0.553041 0.555696 0.566144 0.596336 0.601301 0.617689 0.637519 0.651228 0.662584 0.677771 0.727825 0.751311 0.766752 0.779937 0.818082 0.824752 0.830562 0.844877 0.868152 0.873717 0.886137 0.900187 0.910955 0.922348 0.924506 0.938898 0.955610 0.960035 0.962656 0.963313 0.984701 0.990642 0.991655 1.002084 1.013475 1.020763 1.024231 1.042266 1.050996 1.062048 1.072594 1.085042 1.089635 1.097278 1.097350 1.105549 1.108920 1.120650 1.136302 1.137225 1.151272 1.164485 1.172018 1.173427 1.175418 1.178774 1.181112 1.190690 1.194338 1.218443 1.274075 1.280382 1.310193 1.326866 1.352226 1.362417 1.420020 1.466963 1.496995 1.563901 1.663543 1.793478 22.280621 22.474765 22.494257 22.513546 22.549188 22.562571 22.570216 22.577101 22.601276 22.615251 22.625206 22.646191 22.660898 22.665792 22.673617 22.682312 22.689903 22.692680 22.719050 22.773983 41.549563 41.555009 29.115848 29.117385 15.957032 15.956839 15.958645 15.954285 15.954215 15.953857 15.954548 15.954211 15.956883 15.958245 15.958082 15.954746 15.958079 15.958104 15.958113 15.958939 15.958148 15.958171 15.958229 15.957725 2.533350 2.615327 1.550686 1.371422 1.352089 1.417792 1.516968 1.625611 1.464008 1.465005 1.510425 1.492674 1.504452 1.514634 1.593581 1.530966 1.284598 1.258057 1.227710 1.237048 1.271079 1.725886 0.925567 1.423820 0.839262 1.537345 0.880007 1.282731 0.935110 1.013713 1.189876 1.178181 1.105644 1.018480 1.242765 1.326306 1.061490 1.180197 1.748576 1.021699 1.470622 1.265583 1.461592 1.115982 1.688971 1.398379 1.221406 1.144899 1.241943 1.517507 1.078092 1.804558 1.249871 1.075249 1.632813 1.169246 1.036712 1.008763 1.565309 1.153391 1.769912 2.347055 1.863370 1.389051 1.836936 2.027328 1.065377 1.112481 1.005963 1.022828 1.081560 1.002802 1.060310 1.100825 1.814043 1.061027 1.093543 1.230041 1.093682 1.278078 1.117177 1.325230 1.078897 1.259677 1.048521 1.428486 1.352603 1.071023 1.304845 0.985751 1.472498 1.167446 1.133417 1.134489 0.932251 1.314952 1.509156 1.088637 1.145159 1.111606 1.332330 1.130448 1.162414 1.231399 1.423601 1.445867 1.742545 1.552801 1.546658 1.316457 1.448511 1.524280 1.615941 1.187787 1.450439 1.169086 1.518489 1.725745 1.654649 1.663972 1.254625 1.166139 1.149183 1.700521 1.598506 1.064713 1.039542 1.457036 1.222606 1.744560 1.573027 1.354532 1.441671 1.373385 1.585798 1.811595 1.387596 1.651067 1.909717 1.742823 1.730254 1.460024 1.971543 1.686941 1.865411 1.734335 1.851191 1.533189 2.390648 1.447538 2.382496 2.411319 2.154121 1.436292 2.163444 2.242852 2.604502 1.445205 2.119786 2.569374 1.383784 2.576864 2.753363 2.931366 2.364824 1.560766 2.582419 1.120789 1.179780 2.115284 1.761912 2.276072 2.580557 2.735372 2.605878 1.957754 2.186133 2.375494 2.058462 2.231662 2.662506 2.031640 2.638868 2.758295 2.846690 2.934121 2.829565 2.689320 2.942533 2.951766 2.751827 2.851020 2.963369 3.070248 2.953911 3.125039 3.074646 2.395360 3.071140 3.105100 3.115041 2.397191 2.946200 3.078394 3.020525 3.075368 2.480877 2.505357 2.881862 2.591676 2.613048 2.836781 2.738859 2.688075 2.632129 2.686606 2.548619 2.543797 2.591676 2.687969 2.615584 2.647430 2.574696 2.595126 2.737258 2.573014 2.721610 2.642072 2.765760 2.690005 2.669706 2.872567 2.752135 2.749236 2.792762 2.926978 2.867552 2.847029 5.125702 5.344495 57.410872 57.414901 57.412613 57.413655 57.414495 57.405977 57.406293 57.413495 57.410445 57.392362 57.404606 57.396304 57.386014 57.386896 57.376860 57.375916 57.374925 57.371207 57.399000 57.382080 105.844880 105.842054 9.255246404247D+02 PT2916.500S Sun Nov 5 02:50:41 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85934 0.94502 0.89835 0.98947 1.20442 1.25502 0.15609 0.37840 0.42180 1.13244 0.85923 0.97266 0.84173 1.24881 1.12049 1.03638 0.34312 0.31069 0.33371 1.17429 0.81420 0.72382 0.61247 0.86691 0.89074 0.90386 0.05070 0.16492 0.19375 1.17429 0.81420 0.72392 0.61169 0.86765 0.89027 0.90339 0.05120 0.16514 0.19319 1.17429 0.81419 0.72366 0.61300 0.86748 0.89038 0.90372 0.05104 0.16445 0.19229 1.17429 0.81420 0.72396 0.61160 0.86726 0.89045 0.90352 0.05030 0.16447 0.19224 1.17429 0.81420 0.72388 0.61454 0.86440 0.89174 0.90543 0.04589 0.16286 0.19257 1.17429 0.81420 0.72431 0.61046 0.86765 0.89035 0.90344 0.04706 0.16260 0.18766 1.17428 0.81423 0.72271 0.61435 0.86667 0.89268 0.90583 0.05973 0.15826 0.18230 1.17430 0.81422 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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 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0.87429 0.91821 0.05480 0.14494 0.17667 1.17426 0.81436 0.72497 0.68419 0.88115 0.90740 0.91000 0.16398 0.21488 0.22125 1.17449 0.81401 0.78072 0.30257 0.78554 0.89495 0.84202 -0.07635 0.01810 0.10550 1.17430 0.81411 0.74497 0.53366 0.93247 0.87240 0.83802 0.07044 0.15342 0.22193 1.17434 0.81408 0.74812 0.56161 0.91443 0.88446 0.83157 0.03154 0.19628 0.22173 1.17435 0.81394 0.75093 0.46455 0.89878 0.87582 0.83799 -0.12028 -0.08015 0.07904 1.17440 0.81392 0.75049 0.59326 0.91935 0.87704 0.80746 0.02325 0.17708 0.20982 1.17441 0.81402 0.75666 0.55182 0.94189 0.86528 0.79342 0.11780 0.13899 0.18040 1.17466 0.81386 0.79248 0.34346 0.89649 0.81716 0.73673 0.06674 0.10206 0.14345 1.17420 0.81426 0.72619 0.71645 0.93959 0.89087 0.90536 0.26002 0.17459 0.18879 0.51383 0.29069 0.51380 0.29222 0.51383 0.29370 0.51391 0.29211 0.51384 0.29135 0.51375 0.29332 0.51376 0.29442 0.51378 0.29323 0.51363 0.28835 0.51360 0.28994 0.51370 0.29640 0.51363 0.29749 0.51341 0.29509 0.51351 0.29282 0.51354 0.29889 0.51352 0.29835 0.51155 0.27108 0.51165 0.27001 0.51419 0.29098 0.51418 0.29122 0.51443 0.27431 0.51442 0.27508 0.51094 0.27926 0.51141 0.27333 0.51095 0.27931 0.51644 0.23304 0.51125 0.23323 0.51727 0.24387 0.50932 0.21130 0.50541 0.25942 0.50537 0.25944 0.50600 0.23392 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 52 53 54 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253911 -0.235148 -0.385384 -0.384818 -0.385001 -0.382075 -0.380769 -0.372782 -0.375863 -0.353390 -0.406675 -0.356647 -0.321613 -0.696432 0.358452 -0.355731 -0.378142 0.305031 -0.346057 -0.334697 0.112918 -0.790311 0.195484 0.193981 0.192477 0.193986 0.194819 0.192931 0.191821 0.192991 0.198016 0.196457 0.189904 0.188876 0.191494 0.193675 0.187572 0.188124 0.217373 0.218341 0.194827 0.194602 0.211258 0.210498 0.209800 0.215258 0.209742 0.250525 0.255520 0.238861 0.279380 0.235179 0.235189 0.260085 0.00000 -2.04836093e+00 -9.78818695e-01 7.08079289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2064 -2.4879 1.7998 6.0445 -192.9628 -133.9267 -135.1758 -17.3218 11.6492 -2.5451 -38.9410 20.0951 18.8459 -17.3218 11.6492 -2.5451 -437.3179 -3.5353 -12.8227 67.5426 -149.2123 98.3749 48.5706 -1.4663 -5.7807 -31.2761 -45821.6688 -646.4391 -414.4240 -1398.5071 558.6530 -158.7890 131.3786 -221.3082 131.1743 -6416.0553 -6449.1143 -177.6690 -75.2851 -91.6445 -52.1994 0 -930.5178406 4.025E-9 1.246E-5 -28.9516908,14.9402077,14.0114831,-12.8783647,8.6608919,-1.8921825 C01 [X(C20H32O2)] -2.0483609 -0.9788187 0.7080793 @ -0.000006290 -0.000026352 0.000043205 -0.000025299 -0.000013599 0.000022035 -0.000000935 -0.000004654 0.000002181 -0.000001559 0.000001995 -0.000003848 -0.000002581 0.000002916 -0.000002222 0.000000837 -0.000004281 0.000001407 0.000009642 -0.000007768 0.000004742 -0.000000252 0.000002219 -0.000005583 0.000006045 0.000015810 -0.000008942 0.000000652 -0.000007589 0.000002084 -0.000032032 -0.000016498 0.000010617 -0.000006254 0.000005855 -0.000010176 0.000054869 0.000020815 -0.000027785 0.000021415 -0.000006805 0.000003259 -0.000039298 0.000017416 -0.000022155 0.000012845 -0.000004552 0.000009778 0.000024056 0.000010657 -0.000000872 -0.000026505 -0.000005894 0.000005894 -0.000005258 -0.000007013 0.000006331 -0.000005446 -0.000003067 0.000004729 0.000055633 0.000027073 -0.000011454 -0.000047973 0.000016372 -0.000022317 -0.000000626 0.000003795 0.000002581 0.000000687 -0.000002013 -0.000005106 -0.000000420 -0.000004532 -0.000005906 0.000000073 -0.000000795 0.000003060 0.000000007 0.000000147 0.000003637 -0.000000263 -0.000003167 -0.000004212 0.000000816 -0.000002687 -0.000006769 -0.000000824 0.000003028 0.000002194 -0.000000807 0.000003929 0.000001723 0.000000183 -0.000001219 -0.000002305 0.000000032 -0.000001174 0.000002086 0.000000375 -0.000006064 -0.000007124 0.000000541 -0.000002479 -0.000001252 -0.000001456 -0.000000064 0.000003683 0.000001519 -0.000002235 -0.000008753 -0.000000335 0.000002912 0.000000733 0.000003110 0.000006185 -0.000006060 0.000002996 0.000008710 0.000000901 -0.000000859 -0.000003543 0.000000153 0.000001357 -0.000007548 -0.000005801 -0.000000898 -0.000000253 0.000006846 -0.000004999 -0.000004514 0.000000744 -0.000003329 0.000008100 0.000001345 -0.000010166 -0.000010093 -0.000000881 -0.000000067 -0.000002759 -0.000015718 -0.000008018 0.000001291 0.000004175 -0.000005750 0.000005547 0.000001459 0.000005491 0.000000561 0.000003224 -0.000001518 0.000009078 0.000000762 0.000004525 -0.000009788 0.000005756 0.000005735 0.000001764 0.000017652 0.000026577 -0.000003178 0.000006265 272.21279999999985 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200509 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13130.inp" -scrdir="/scratch/" chk=000200509-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 000200509 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000161 0.000042 0.074663 0.023577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.455281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.3035240570 284 656 284 84 84 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 54 54 54 1.00e+00 60 F C20H32O2 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 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,22,12,10,8,6,4,3,5,7,9,11,19,20,16,17,13,21,18,15,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1/rA:54OO1CCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s15;;s16s18;s17s18;s2s18;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9409444 0.0355622 0.0350334 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= 19306 NPrTT= 95824 LenC2= 12074 LenP2D= 37041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 237 239 239 244 244 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -929.986000365270 -930.075486218944 -0.089485853674 -930.364507235270 -0.289021016325 -926.796591394233 3.567915841037 -930.148117078947 -3.351525684714 -930.499581033122 -0.351463954175 -930.514544241483 -0.014963208360 -930.516735975430 -0.002191733948 -930.517561690298 -0.000825714868 -930.517597729360 -0.000036039061 -930.517943090342 -0.000345360982 -930.517939652452 0.000003437890 -930.517943863667 -0.000004211216 -930.517943956932 -0.000000093265 -930.517943991316 -0.000000034384 -930.517944000061 -0.000000008745 -930.517944000221 -0.000000000159 -930.517944000254 -0.000000000033 -930.517944000250 0.000000000004 -930.517944000 19 9.255242431510e+02 -5.207374580456e+03 1.829028869248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 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= 40470 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830521039. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.86D+02 1.90D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.33D+02 3.90D+00. 162 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 6.97D-01 6.65D-02. 159 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.13D-04 1.58D-03. 73 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.91D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.00D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 8.95D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 726 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.213 -7.411 203.163 2.452 1.462 146.590 519.819 2.602 383.738 7.726 4.110 252.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3915S Sun Nov 5 03:07:17 2017 -18.80175 -18.74224 -9.98182 -9.97770 -9.96214 -9.92248 -9.91735 -9.91445 -9.91226 -9.91072 -9.90368 -9.90226 -9.89476 -9.89449 -9.89128 -9.88865 -9.88709 -9.88672 -9.88583 -9.88501 -9.88431 -9.87834 -0.97827 -0.93615 -0.78613 -0.74193 -0.72834 -0.71432 -0.70003 -0.68804 -0.68468 -0.66393 -0.64992 -0.62358 -0.59120 -0.56607 -0.56118 -0.54152 -0.52934 -0.51815 -0.51078 -0.50750 -0.50038 -0.48124 -0.44852 -0.43203 -0.42921 -0.42166 -0.41687 -0.40632 -0.39887 -0.39157 -0.38827 -0.38374 -0.37693 -0.37677 -0.37198 -0.36447 -0.35613 -0.35423 -0.35347 -0.34187 -0.33573 -0.33181 -0.32644 -0.32321 -0.31586 -0.31177 -0.30983 -0.30131 -0.29494 -0.29154 -0.28887 -0.28538 -0.28316 -0.28014 -0.27751 -0.27649 -0.27392 -0.27089 -0.25430 -0.23740 -0.20460 -0.19310 -0.08423 -0.04639 0.00340 0.04218 0.07060 0.07796 0.08167 0.08415 0.08881 0.09169 0.09761 0.10632 0.10661 0.11298 0.11577 0.12978 0.13346 0.13518 0.13885 0.14141 0.14262 0.14391 0.14561 0.15190 0.15511 0.15907 0.16167 0.16473 0.16905 0.17579 0.17618 0.17909 0.17959 0.18082 0.18513 0.18677 0.19287 0.19329 0.19557 0.19799 0.20225 0.20270 0.20758 0.21487 0.22403 0.22462 0.23095 0.23654 0.23894 0.24420 0.24490 0.25056 0.25608 0.26353 0.26529 0.26820 0.27580 0.27778 0.27978 0.28739 0.29628 0.29814 0.30255 0.30378 0.30799 0.31129 0.31171 0.31866 0.32088 0.32946 0.33572 0.33595 0.34064 0.34581 0.35208 0.35479 0.35608 0.36834 0.37910 0.38277 0.38328 0.38451 0.39247 0.40462 0.40605 0.40862 0.41267 0.42369 0.42489 0.43120 0.44256 0.45209 0.45610 0.46129 0.46268 0.46431 0.47482 0.48913 0.49394 0.49586 0.50368 0.50993 0.52230 0.52246 0.53245 0.54815 0.55304 0.55569 0.56614 0.59633 0.60130 0.61770 0.63753 0.65123 0.66257 0.67782 0.72781 0.75133 0.76675 0.77995 0.81808 0.82474 0.83056 0.84487 0.86815 0.87371 0.88613 0.90019 0.91094 0.92235 0.92450 0.93889 0.95560 0.96003 0.96265 0.96331 0.98469 0.99063 0.99165 1.00208 1.01347 1.02076 1.02423 1.04224 1.05100 1.06205 1.07258 1.08504 1.08964 1.09728 1.09735 1.10555 1.10891 1.12064 1.13630 1.13723 1.15127 1.16448 1.17201 1.17343 1.17542 1.17877 1.18111 1.19070 1.19435 1.21843 1.27407 1.28037 1.31019 1.32687 1.35222 1.36241 1.42001 1.46695 1.49698 1.56389 1.66353 1.79347 22.28061 22.47476 22.49425 22.51354 22.54918 22.56256 22.57021 22.57710 22.60127 22.61525 22.62520 22.64619 22.66089 22.66579 22.67361 22.68230 22.68990 22.69267 22.71904 22.77397 41.54956 41.55500 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 52 53 54 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253862 -0.235151 -0.385432 -0.384837 -0.385042 -0.382099 -0.380837 -0.372775 -0.375935 -0.353418 -0.406739 -0.356619 -0.321566 -0.696415 0.358190 -0.355583 -0.378144 0.305107 -0.345963 -0.334806 0.112884 -0.790300 0.195510 0.193997 0.192496 0.193991 0.194838 0.192961 0.191823 0.193008 0.198049 0.196483 0.189898 0.188886 0.191529 0.193707 0.187568 0.188137 0.217400 0.218366 0.194814 0.194600 0.211257 0.210497 0.209795 0.215254 0.209732 0.250492 0.255533 0.238857 0.279429 0.235172 0.235178 0.260083 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 O O C C C C C C C C C C C C C C C C C C C C -0.253862 -0.235151 0.004074 0.001650 0.002757 0.002733 0.013696 0.006008 0.009301 0.022287 0.029026 0.032796 0.100188 -0.061634 0.358190 -0.105091 -0.122611 0.305107 -0.107105 -0.055376 0.112884 -0.059867 0.00000 2.04745900e+00 1.20625863e+00 8.65954238e-02 3.59212971e+02 -7.41095954e+00 2.03162847e+02 2.45207367e+00 1.46216926e+00 1.46589619e+02 -0.0021 0.0010 0.0012 2.5912 4.0101 10.3806 16.9763 17.7315 26.3086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1518 17.0277 26.0718 36.9278 46.5067 51.4065 65.9671 73.0134 83.5635 93.7601 100.2124 113.7400 117.6084 128.6433 137.3486 142.3842 150.8030 153.3871 157.3694 164.7974 201.0608 225.6332 237.3500 264.1953 284.7629 324.2818 342.8731 402.4689 410.1636 415.2082 459.1370 472.3557 493.9455 495.1096 508.8806 573.8251 591.3676 628.2033 687.5503 720.5370 722.6211 728.3642 739.8326 741.7781 764.6710 797.7475 804.6477 814.6024 842.3497 855.5161 887.4686 890.3097 941.3553 941.8885 948.9717 959.7155 982.1169 990.8620 992.8891 996.3533 998.6154 1019.3580 1026.1551 1029.6772 1036.9365 1055.5032 1070.7163 1072.2542 1077.8717 1080.4593 1082.2585 1099.8178 1117.4106 1125.7808 1147.8389 1178.1893 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