Gaussian 09 GINC-KIMIK2028 CBGUSER 000188840 EM64L-G09RevD.01 25-Oct-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 320.2109999999998 0 1 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11228.inp" -scrdir="/scratch/" chk=000188840.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 000188840 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 21 22 22 23 23 24 25 17 18 13 20 18 20 24 25 8 9 12 15 8 10 13 14 16 26 11 18 27 11 28 29 30 31 17 32 33 34 35 19 20 36 37 38 21 39 22 40 21 41 42 23 24 25 43 44 45 1.4526 1.3956 1.4639 1.4011 1.2032 1.2004 1.3947 1.4018 1.5645 1.5569 1.5592 1.5403 1.5541 1.541 1.5543 1.5282 1.5177 1.1239 1.5365 1.5135 1.1257 1.5279 1.1076 1.1139 1.1118 1.1073 1.5329 1.1096 1.1077 1.1005 1.1003 1.3401 1.4785 1.096 1.095 1.0975 1.3439 1.0928 1.4942 1.1219 1.4647 1.0908 1.0892 1.4484 1.3738 1.3672 1.0766 1.0663 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 13 24 8 8 8 9 9 12 8 8 8 10 10 13 6 6 6 7 7 16 6 6 6 11 11 18 7 7 7 11 11 28 9 9 9 10 10 30 6 6 6 17 17 32 2 2 2 7 7 34 7 7 19 6 6 6 36 36 37 8 8 21 1 1 1 12 12 22 1 1 3 14 14 21 2 2 4 16 16 19 17 17 23 22 22 25 5 5 22 5 5 23 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 25 9 12 15 12 15 15 10 13 14 13 14 14 7 16 26 16 26 26 11 18 27 18 27 27 11 28 29 28 29 29 10 30 31 30 31 31 17 32 33 32 33 33 7 34 35 34 35 35 19 20 20 36 37 38 37 38 38 21 39 39 12 22 40 22 40 40 3 9 9 21 41 41 4 14 14 19 42 42 23 24 24 25 43 43 22 44 44 23 45 45 118.5175 110.6838 106.0416 110.484 109.7728 110.409 110.5774 108.3196 107.215 110.5879 114.8675 109.3787 111.5426 109.0039 100.9252 113.4387 112.9979 107.2896 108.6745 107.9305 106.1273 112.378 110.8817 108.1581 110.7694 107.8379 106.5597 112.6949 110.1966 109.0967 110.235 109.0993 105.2354 112.5605 109.2165 109.407 108.9977 110.574 105.8552 114.568 110.198 110.3965 108.5147 109.1342 103.4262 107.0649 105.5059 104.1962 113.8664 114.4374 110.8052 123.015 108.7832 128.0897 112.4085 112.0154 111.3061 107.679 105.7886 107.2953 122.5828 116.6546 120.7472 110.3517 109.663 100.1113 114.7707 111.2372 109.722 115.0068 115.5779 129.4136 117.9237 123.2545 118.8059 118.6172 108.0776 133.301 120.2908 122.3257 117.3835 124.0939 129.272 106.5905 106.7227 124.3287 128.9484 110.3108 113.1945 136.4915 110.3342 113.0727 136.593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 18 18 18 17 17 20 20 20 13 13 25 25 24 24 9 9 9 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 12 12 12 10 10 10 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 10 10 10 14 14 14 8 8 10 10 13 13 6 6 7 7 26 26 6 6 6 18 18 18 27 27 27 6 6 11 11 27 27 7 7 7 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 7 7 20 20 7 7 19 19 8 8 39 39 1 1 12 12 40 40 14 14 41 41 17 17 24 24 17 17 23 23 22 22 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 17 17 17 18 18 13 13 13 20 20 24 24 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 12 22 40 3 9 7 34 35 4 14 22 44 23 45 7 16 26 7 16 26 7 16 26 11 18 27 11 18 27 11 18 27 17 32 33 17 32 33 17 32 33 36 37 38 36 37 38 36 37 38 6 16 26 6 16 26 6 16 26 11 28 29 11 28 29 11 28 29 2 34 35 2 34 35 2 34 35 19 20 19 20 19 20 21 39 21 39 21 39 10 30 31 10 30 31 10 30 31 1 3 1 3 1 3 9 30 31 9 30 31 9 30 31 1 22 40 1 22 40 1 22 40 21 41 21 41 2 4 2 4 19 42 19 42 23 24 23 24 23 24 16 42 16 42 25 43 25 43 5 44 5 44 5 45 5 45 51.5996 -75.7807 168.8958 174.3965 -5.1611 13.8899 -107.7372 135.4934 178.444 -0.905 0.0272 179.4799 -0.1202 179.9722 -52.2496 72.0228 -171.3523 -174.4576 -50.1852 66.4397 67.5521 -168.1755 -51.5506 51.8166 -72.7606 170.7418 173.551 48.9737 -67.5238 -69.2356 166.1872 49.6897 117.8201 -4.8786 -118.5035 -4.3324 -127.0311 119.344 -122.2243 115.0771 1.4521 -70.7689 50.634 170.7598 50.3297 171.7326 -68.1416 169.6826 -68.9146 51.2112 52.9518 -73.6342 171.6863 -74.3802 159.0337 44.3542 173.009 46.423 -68.2565 -53.4087 -177.0026 67.931 75.7326 -47.8612 -162.9276 -173.6903 62.7159 -52.3505 -137.5972 -21.3904 107.488 95.5572 -148.236 -19.3576 -20.0851 96.1217 -134.9999 -35.1026 141.3308 85.9209 -97.6457 -156.5623 19.8711 -160.5018 20.921 -33.6622 147.7606 82.1876 -96.3895 -53.7611 -174.9671 69.5938 70.878 -50.3279 -165.7671 -172.8739 65.9202 -49.519 -46.7451 133.7738 -172.2296 8.2893 70.7336 -108.7475 54.62 175.9508 -68.0818 178.1926 -60.4767 55.4908 -66.7182 54.6125 170.5799 -44.4536 80.0477 -154.6382 79.1505 -156.3482 -31.0342 -168.8022 -44.3009 81.0132 3.1146 -178.3529 -172.5939 5.9386 -12.7871 167.9982 163.4127 -15.802 1.6954 -178.4086 -179.7842 0.1118 -26.4832 156.2512 -151.3469 31.3875 82.5517 -94.7139 15.6351 -164.2659 -162.9644 17.1346 -177.9317 1.945 -0.1402 179.7365 177.7061 -1.5631 0.0686 -179.2006 0.1614 -179.9623 -179.7076 0.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 16116 LenP2D= 52098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.55D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00396 0.00494 0.00543 0.00740 0.00807 0.00921 0.01100 0.01158 0.01231 0.01436 0.01465 0.01484 0.01857 0.01886 0.01921 0.01969 0.02022 0.02289 0.02323 0.02340 0.02510 0.02582 0.03069 0.03659 0.03876 0.03987 0.04080 0.04279 0.04368 0.04502 0.04728 0.04775 0.04881 0.05094 0.05192 0.05258 0.05414 0.05558 0.05563 0.05728 0.06074 0.06260 0.06661 0.07205 0.07556 0.08050 0.08285 0.08400 0.08627 0.08714 0.09266 0.10079 0.10482 0.11269 0.11540 0.12613 0.13600 0.14367 0.15793 0.15929 0.15991 0.15998 0.16000 0.16011 0.16018 0.16046 0.16234 0.17483 0.17756 0.18562 0.20849 0.21404 0.22359 0.22829 0.23388 0.23734 0.23982 0.24361 0.24834 0.24989 0.26068 0.26321 0.26554 0.27290 0.27358 0.27759 0.28351 0.28478 0.28958 0.29619 0.30151 0.30423 0.30908 0.31106 0.31162 0.31523 0.32185 0.32390 0.32654 0.32811 0.32863 0.32888 0.33009 0.33633 0.33649 0.33995 0.34190 0.34231 0.34547 0.34719 0.34819 0.34912 0.35313 0.35967 0.36488 0.37032 0.37601 0.37828 0.42172 0.42382 0.44001 0.44284 0.48071 0.50970 0.53158 0.54959 0.93897 1.03292 RFO step: Lambda=-6.64654176D-07. 1 2 3 0.00148849 0.00000113 0.00000000 0.00000095 0.00000062 0.00000062 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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1.88558 1.84499 1.85529 1.87869 1.84085 1.95674 1.99921 1.92403 2.14599 1.92729 2.20979 1.98011 1.93174 1.91573 1.88382 1.86598 1.88287 2.13452 2.07722 2.06994 1.92515 1.91776 1.77007 2.02479 1.91179 1.89685 2.06080 2.02125 2.20102 2.06114 2.10334 2.11869 2.12891 1.86880 2.28546 2.09836 2.09889 2.08583 2.18321 2.23940 1.85745 1.86953 2.19535 2.21827 1.92247 2.00902 2.35133 1.91828 2.01745 2.34746 0.90739 -1.34628 2.93210 3.03911 -0.08673 0.39565 -1.70400 2.52510 3.00600 -0.14113 0.00117 3.11824 -0.00597 3.13424 -0.92889 1.24977 -3.00167 -3.05768 -0.87902 1.15272 1.16192 -2.94260 -0.91086 0.89839 -1.30862 2.97147 3.01777 0.81075 -1.19234 -1.21655 2.85963 0.85653 2.10226 -0.03005 -2.05680 -0.01164 -2.14394 2.11249 -2.07683 2.07405 0.04730 -1.12623 0.99440 3.07082 0.97291 3.09355 -1.11322 3.06324 -1.09931 0.97710 0.94363 -1.28010 3.00034 -1.28169 2.77777 0.77503 3.03966 0.81593 -1.18681 -0.92208 -3.05493 1.19407 1.35655 -0.77631 -2.81049 -3.02625 1.12408 -0.91010 -2.52283 -0.47445 1.73494 1.54235 -2.69246 -0.48307 -0.46219 1.58619 -2.48761 -0.61763 2.53916 1.48949 -1.63690 -2.76392 0.39287 -2.83609 0.36524 -0.60284 2.59849 1.41678 -1.66508 -0.92684 -3.03480 1.22452 1.29017 -0.81778 -2.84165 -2.98169 1.19354 -0.83032 -0.79793 2.36087 -3.02187 0.13693 1.21789 -1.90650 0.93321 3.04150 -1.20278 3.05709 -1.11780 0.92110 -1.18360 0.92469 2.96360 -0.82099 1.37343 -2.75497 1.33220 -2.75656 -0.60178 -2.96207 -0.76765 1.38713 0.06281 -3.08370 -3.09653 0.04015 -0.17614 2.95924 2.98134 -0.16647 0.05624 -3.06944 3.13834 0.01265 -0.53207 2.70610 -2.73024 0.50793 1.39040 -1.65461 0.24956 -2.90782 -2.88707 0.23873 -3.06993 0.08064 -0.00730 -3.13992 3.06297 -0.04736 0.00373 -3.10660 0.00824 -3.13161 3.14070 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000031 0.009500 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140912e-06 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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 21 22 22 23 23 24 25 17 18 13 20 18 20 24 25 8 9 12 15 8 10 13 14 16 26 11 18 27 11 28 29 30 31 17 32 33 34 35 19 20 36 37 38 21 39 22 40 21 41 42 23 24 25 43 44 45 1.5012 1.414 1.4944 1.4301 1.2447 1.2447 1.4056 1.4078 1.5803 1.5765 1.5746 1.5551 1.5617 1.5653 1.5612 1.5296 1.5382 1.1178 1.5489 1.5323 1.1103 1.5443 1.1062 1.1044 1.1045 1.1065 1.5461 1.1036 1.105 1.1062 1.1004 1.3656 1.4785 1.1005 1.1062 1.1052 1.369 1.0953 1.515 1.1052 1.4635 1.096 1.0952 1.4543 1.3866 1.381 1.0882 1.086 1.0858 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 13 24 8 8 8 9 9 12 8 8 8 10 10 13 6 6 6 7 7 16 6 6 6 11 11 18 7 7 7 11 11 28 9 9 9 10 10 30 6 6 6 17 17 32 2 2 2 7 7 34 7 7 19 6 6 6 36 36 37 8 8 21 1 1 1 12 12 22 1 1 3 14 14 21 2 2 4 16 16 19 17 17 23 22 22 25 5 5 22 5 5 23 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 25 9 12 15 12 15 15 10 13 14 13 14 14 7 16 26 16 26 26 11 18 27 18 27 27 11 28 29 28 29 29 10 30 31 30 31 31 17 32 33 32 33 33 7 34 35 34 35 35 19 20 20 36 37 38 37 38 38 21 39 39 12 22 40 22 40 40 3 9 9 21 41 41 4 14 14 19 42 42 23 24 24 25 43 43 22 44 44 23 45 45 117.481 109.1571 106.3889 109.4384 109.9397 110.8606 110.8492 108.6426 107.0845 110.1059 116.5786 109.8295 110.9373 109.0433 99.7334 114.2795 113.3232 106.2104 108.3928 107.8347 106.3491 112.9013 112.1964 106.5307 111.1016 108.3077 105.3306 112.5873 108.9811 109.1412 109.8968 109.0627 107.0138 113.084 108.7115 108.9269 108.6673 110.4925 106.7477 114.4638 110.3163 109.8133 108.1252 108.0289 105.6984 106.2956 107.6394 105.4607 112.1066 114.5649 110.2431 122.9528 110.4182 126.6229 113.4543 110.6921 109.7683 107.9229 106.9119 107.874 122.299 119.0103 118.6036 110.2928 109.885 101.4305 115.9939 109.5451 108.6886 118.0654 115.8062 126.1234 118.0989 120.5082 121.3921 121.9652 107.0791 130.9545 120.2276 120.2503 119.5157 125.0936 128.304 106.4222 107.108 125.7871 127.1023 110.1572 115.0961 134.729 109.9211 115.5773 134.5016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 18 18 18 17 17 20 20 20 13 13 25 25 24 24 9 9 9 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 12 12 12 10 10 10 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 10 10 10 14 14 14 8 8 10 10 13 13 6 6 7 7 26 26 6 6 6 18 18 18 27 27 27 6 6 11 11 27 27 7 7 7 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 7 7 20 20 7 7 19 19 8 8 39 39 1 1 12 12 40 40 14 14 41 41 17 17 24 24 17 17 23 23 22 22 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 17 17 17 18 18 13 13 13 20 20 24 24 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 12 22 40 3 9 7 34 35 4 14 22 44 23 45 7 16 26 7 16 26 7 16 26 11 18 27 11 18 27 11 18 27 17 32 33 17 32 33 17 32 33 36 37 38 36 37 38 36 37 38 6 16 26 6 16 26 6 16 26 11 28 29 11 28 29 11 28 29 2 34 35 2 34 35 2 34 35 19 20 19 20 19 20 21 39 21 39 21 39 10 30 31 10 30 31 10 30 31 1 3 1 3 1 3 9 30 31 9 30 31 9 30 31 1 22 40 1 22 40 1 22 40 21 41 21 41 2 4 2 4 19 42 19 42 23 24 23 24 23 24 16 42 16 42 25 43 25 43 5 44 5 44 5 45 5 52.0297 -77.0683 168.0487 174.2255 -5.0096 22.6831 -97.6073 144.7049 172.254 -8.1069 -0.037 178.6596 -0.3001 179.6198 -53.1854 71.6649 -171.9389 -175.1583 -50.3081 66.0881 66.633 -168.5168 -52.1206 51.4378 -75.0373 170.1938 172.8633 46.3881 -68.3808 -69.733 163.7919 49.023 120.5307 -1.6704 -117.7786 -0.5995 -122.8006 121.0913 -118.9527 118.8463 2.7381 -64.5539 56.9434 175.9155 55.7391 177.2364 -63.7916 175.5174 -62.9853 55.9868 54.061 -73.3632 171.8906 -73.4305 159.1454 44.3991 174.1511 46.727 -68.0192 -52.8559 -175.0563 68.3976 77.7011 -44.4993 -161.0454 -173.4204 64.3792 -52.1669 -144.5619 -27.2068 99.398 88.3553 -154.2896 -27.6848 -26.4845 90.8706 -142.5245 -35.3674 145.4848 85.3665 -93.7813 -158.3531 22.4991 -162.4905 20.9535 -34.5206 148.9235 81.1951 -95.3609 -53.0949 -173.8723 70.166 73.9619 -46.8155 -162.7772 -170.8126 68.41 -47.5517 -45.668 135.1677 -173.1096 7.726 69.8311 -109.3333 53.4923 174.2948 -68.8992 175.1744 -64.0231 52.7829 -67.8059 52.9966 169.8026 -47.0954 78.6196 -157.9184 76.2914 -157.9936 -34.5316 -169.7584 -44.0434 79.4186 3.5973 -176.7058 -177.3978 2.299 -10.072 169.5226 170.819 -9.5864 3.2168 -175.8554 179.7862 0.714 -30.4914 155.0642 -156.413 29.1426 79.6796 -94.7648 14.2925 -166.6285 -165.4015 13.6775 -175.9702 4.5809 -0.5129 -179.9619 175.5999 -2.7386 0.3369 -178.0016 0.5042 -179.3946 179.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 320.2109999999998 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.035287 0.000000 2.194284 6.434131 0.000000 8.013908 2.239401 7.175841 0.000000 4.607709 9.272258 5.928171 11.012709 0.000000 2.885281 4.685892 3.587891 6.170553 4.974641 0.000000 4.628726 2.427814 4.163162 3.624152 7.416217 2.607109 0.000000 3.605918 3.717071 3.878629 4.839004 6.515662 1.564496 1.554075 0.000000 2.462119 5.159711 2.459821 6.577260 4.666899 1.556851 3.008804 2.564401 0.000000 4.338332 3.301871 3.226731 4.337264 7.170245 3.005847 1.540950 2.544382 2.548836 0.000000 3.783167 4.314997 2.872323 5.736499 5.842806 2.570218 2.554541 2.970603 1.536497 1.527875 0.000000 2.451249 6.056967 4.049503 7.385739 4.431356 1.559155 3.961688 2.555189 2.561456 4.410753 3.937760 0.000000 5.840309 1.463941 5.482145 3.476614 7.819206 3.311753 1.554263 2.619613 3.862494 2.559131 3.220053 4.727570 0.000000 5.576981 2.331186 4.961960 2.461955 8.834380 3.930326 1.528206 2.515278 4.374307 2.498720 3.876881 5.058636 2.377286 0.000000 4.242886 4.544418 4.897037 6.424470 4.937482 1.540265 3.153130 2.549649 2.510705 3.701118 3.095034 2.494970 3.092975 4.560970 0.000000 3.213995 4.695527 3.470566 5.212365 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3.738844 3.078267 4.229455 6.697794 7.268155 7.284210 8.075188 4.339649 4.331638 0.000000 4.135464 4.008937 2.690396 4.622092 7.620305 3.476124 2.191719 2.861033 2.882308 1.104380 2.172225 4.652060 3.502773 2.686361 4.508935 2.832688 5.028656 2.937074 3.021760 3.695262 2.959246 5.847867 6.381899 6.710271 7.414351 3.885105 3.896575 1.777172 0.000000 4.049375 5.092552 2.585212 6.445491 6.151271 3.543773 3.526865 3.966748 2.171776 2.167191 1.104514 4.754515 4.238538 4.677410 4.143088 4.461972 4.774202 2.667891 5.327651 5.406817 5.117436 4.933905 5.141571 5.602348 5.872453 5.002997 2.542735 2.529018 2.443493 0.000000 4.648673 4.106304 3.912577 5.964977 5.916420 2.920594 2.915489 3.448881 2.176039 2.192170 1.106491 4.374587 3.029086 4.319047 2.876011 4.511030 4.861948 3.470819 5.296702 4.819333 5.305957 4.959374 5.527446 5.244362 6.050507 4.237279 2.410280 2.485887 3.090038 1.774432 0.000000 2.861989 6.257979 4.502553 7.281399 5.461161 2.214466 4.091951 2.537253 3.352339 4.771057 4.616939 1.103588 5.008783 4.901573 3.255057 2.542780 2.161007 3.441976 4.827465 6.189912 3.802074 3.481729 4.771373 4.091521 5.761345 2.552566 3.831656 5.839442 4.812562 5.412112 5.110491 0.000000 3.435183 6.596598 5.145343 8.081841 4.152540 2.209051 4.666392 3.304158 3.336836 5.257352 4.669812 1.105023 5.166494 5.810340 2.447854 3.945154 2.160798 3.915312 6.085763 6.897938 5.278346 2.722950 4.174989 2.750916 4.804228 3.255254 3.328356 6.249377 5.588736 5.484729 4.835692 1.760371 0.000000 6.231056 2.111576 6.215078 4.027441 7.885098 3.426449 2.227311 2.759975 4.351111 3.510482 4.033170 4.649595 1.106170 2.893121 2.959990 4.125161 6.003717 5.536853 4.038140 2.932245 4.589931 6.673773 7.825196 6.756135 8.448909 2.444796 4.972385 3.767102 4.371308 5.084896 3.744046 4.782415 4.825549 0.000000 6.111749 2.078663 5.609171 4.333697 7.535876 3.540366 2.253144 3.285313 3.796403 2.682179 2.945611 5.056293 1.100373 3.294677 3.054994 4.630901 6.106366 5.104884 4.596613 3.222182 5.135426 6.514204 7.418440 6.626885 7.955472 3.559050 4.299210 2.619834 3.759172 3.840932 2.373103 5.482212 5.349343 1.810178 0.000000 4.971278 3.966126 5.178792 6.071495 5.576104 2.234183 2.941113 2.907034 2.790675 3.380862 2.815379 3.513462 2.525027 4.375832 1.100462 4.382755 4.553182 4.286844 5.385999 4.855166 5.377326 4.735378 5.770766 4.625842 6.178236 3.124545 2.920636 3.891533 4.318648 3.810544 2.230052 4.207761 3.545358 2.508856 2.122131 0.000000 4.968779 4.734726 5.837229 6.573824 5.532053 2.204019 3.541961 2.806755 3.520307 4.463914 4.122258 2.778917 3.318183 4.738320 1.106216 4.180051 4.156798 4.752195 5.485900 5.392149 5.278916 4.559921 5.877909 4.333930 6.328586 2.466869 3.687925 5.176238 5.196860 5.165252 3.852335 3.250332 2.444009 2.742313 3.427419 1.784370 0.000000 4.361170 5.659057 5.231660 7.631802 3.962870 2.191434 4.207795 3.540389 2.803497 4.531376 3.594984 2.704602 4.175402 5.657094 1.105214 4.771568 3.515233 4.109006 6.410053 6.395225 6.019041 3.361048 4.500166 2.959530 4.754191 3.713415 2.438616 5.261501 5.244379 4.421631 3.239827 3.650003 2.371666 3.994112 3.885316 1.772041 1.787654 0.000000 2.575013 5.816153 3.354360 6.329106 6.685561 2.773125 3.479933 2.280318 3.269510 3.867009 4.162531 2.611817 4.865116 3.902395 4.251941 1.095332 3.023797 2.775972 3.445779 5.365870 2.123617 4.467488 5.385490 5.461628 6.614363 2.818447 4.150487 4.920495 3.477139 4.769153 4.996125 2.061961 3.635257 5.005252 5.466586 4.869263 4.511859 4.872422 0.000000 2.032900 8.155076 4.311413 9.237731 4.234176 3.535478 5.816198 4.418447 3.831414 5.957822 5.353453 2.180663 6.838821 6.768734 4.564782 4.161111 1.105221 3.322065 6.617240 8.124184 5.374749 2.142351 3.063316 3.148710 4.164253 4.770928 3.859596 7.049325 5.821458 5.787512 5.942322 2.342828 2.623905 6.789011 7.069927 5.530018 4.892928 4.435268 3.255822 0.000000 6.580902 4.151597 5.961490 2.933419 10.451709 5.538466 3.541652 4.000687 5.984145 4.243697 5.672971 6.302309 4.468308 2.141419 6.439701 3.440104 7.170672 5.999832 1.096017 2.814760 2.239190 8.445047 9.336644 9.238665 10.474050 4.139596 7.082161 4.493500 3.889495 6.267926 6.286095 5.780599 7.105460 4.815395 5.430313 6.398767 6.469472 7.476913 4.343589 7.570956 0.000000 4.703747 5.737561 4.518317 5.292677 9.070657 4.735372 3.961755 3.544240 5.075553 4.369378 5.349366 4.969772 5.384417 3.405302 6.074253 2.141152 5.443101 4.538759 2.218248 4.740843 1.095250 6.855930 7.637872 7.875168 8.911758 3.926126 6.127280 5.101350 3.668317 5.833708 6.237508 4.307169 5.931624 5.673048 6.213663 6.402733 6.233218 6.910704 2.445246 5.601414 2.583821 0.000000 2.775794 9.269958 3.850616 10.559923 3.337374 4.935815 7.012133 6.137143 4.090933 6.406353 5.278264 4.423774 7.982378 8.190586 5.764915 6.054068 2.984226 3.367167 8.261350 9.422473 7.168941 2.269368 1.088166 3.325631 2.214553 6.895088 3.567033 7.293966 6.244125 5.105024 5.824254 5.120345 4.866558 8.281097 7.814521 6.368321 6.572931 5.292764 5.343669 3.294738 9.258454 7.420619 0.000000 4.446195 8.136904 6.086476 9.941806 2.109549 3.827070 6.382348 5.305824 4.241263 6.598228 5.512335 3.138090 6.642524 7.749015 3.489767 6.065905 3.118300 4.897654 8.203482 8.708007 7.432174 2.285086 3.355104 1.086030 3.251246 5.429119 3.550622 7.473993 7.039932 6.076631 5.414249 4.045901 2.412660 6.387318 6.444897 4.348348 3.773615 2.582132 5.693857 3.603864 9.270774 8.085803 4.389122 0.000000 5.202830 10.589917 6.193898 12.276949 2.116775 6.357076 8.634856 7.848088 5.634582 8.077639 6.662076 5.918113 9.206314 10.025671 6.544603 8.197428 4.796379 5.567863 10.371058 11.070202 9.440753 3.359884 2.277753 3.253687 1.085809 8.458635 4.669761 8.830509 8.226260 6.508557 6.773481 6.841561 5.876632 9.391213 8.779713 7.053495 7.314354 5.673002 7.621967 5.174949 11.434319 9.870331 2.800044 4.172701 0.000000 0.5628047 0.1353797 0.1272062 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= 275 275 275 276 276 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 16050 LenP2D= 51672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1148.28664304349 -1148.21325824888 0.073384794607 -1148.56042580671 -0.347167557834 -1148.58259781727 -0.022172010559 -1148.70580763981 -0.123209822538 -1148.71535707871 -0.009549438903 -1148.71682536673 -0.001468288012 -1148.71700161751 -0.000176250786 -1148.71702254261 -0.000020925097 -1148.71698262489 0.000039917722 -1148.71698033055 0.000002294334 -1148.71698395478 -0.000003624229 -1148.71698411971 -0.000000164931 -1148.71698420128 -0.000000081564 -1148.71698420565 -0.000000004379 -1148.71698420613 -0.000000000472 -1148.71698420616 -0.000000000033 -1148.71698420615 0.000000000006 -1148.71698421 18 1.144490235539e+03 -7.341663143040e+03 2.717499034910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35617732e+00 -4.56490813e-01 1.26286784e+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 8 8 8 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 -0.002306342 0.013842828 0.000060624 -0.000300024 -0.012471384 -0.004821346 0.024198733 0.029357664 -0.058273878 0.070982929 0.022674444 -0.007286426 -0.003470991 -0.002093369 -0.001380541 -0.004058008 -0.004725612 0.008166663 0.001957924 -0.000072708 0.008871946 0.004844938 -0.004319102 0.001511594 -0.005299002 -0.008401749 -0.007170352 0.003875091 0.010760595 -0.011076428 -0.003700451 -0.004698290 -0.011437139 0.002739392 0.002300998 0.018961463 -0.002703073 -0.006557984 0.000483476 0.000315511 -0.025955186 -0.002879729 0.000485512 -0.006563122 -0.004084517 -0.020862653 -0.004078095 0.002182590 -0.007314143 0.006960941 0.019271288 -0.017593899 -0.021736652 0.035162477 -0.001917326 0.021838924 0.005713346 -0.045565711 -0.005936717 0.005542423 0.018128907 0.012416005 -0.005207158 -0.002563840 0.001250732 -0.002395182 0.004013242 0.003004484 0.003833749 -0.002589272 -0.002620361 -0.000842357 -0.004790896 -0.007241788 0.001249197 -0.002325880 -0.000647574 -0.003655532 0.007238422 0.005997493 0.003217703 0.000130808 -0.001727096 0.001606804 -0.000549203 -0.004982870 0.001572643 0.000991915 -0.000103651 0.004021218 -0.000218237 0.000584239 -0.000035148 -0.001013787 -0.000753115 -0.002963899 -0.001068519 0.000058618 -0.003220251 -0.005567361 0.000152980 0.002084547 -0.005448940 -0.000662479 0.001537148 0.002854258 -0.002451956 -0.001185256 0.002611230 0.000101944 0.006469637 -0.005600715 0.000349862 -0.000293209 0.001718375 0.004913054 0.000690859 0.002244226 -0.010847717 -0.000645943 0.004989079 -0.001413328 -0.000964451 -0.003102464 0.004104718 0.001973510 -0.001073082 0.005833442 -0.005988147 0.006443154 -0.006298801 0.012447327 -0.009759826 0.000856741 -0.010825344 0.070982929 0.012218074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.73532244682 -1148.73535305298 -0.000030606164 -1148.73535251934 0.000000533647 -1148.73535326357 -0.000000744229 -1148.73535335887 -0.000000095305 -1148.73535338337 -0.000000024495 -1148.73535338526 -0.000000001894 -1148.73535338531 -0.000000000055 -1148.73535338539 -0.000000000072 -1148.73535339 9 1.143283572240e+03 -7.278549075761e+03 2.686729561301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85919 0.95329 0.90275 1.17256 1.17532 1.05712 0.36483 0.37400 0.23179 1.13248 0.85919 0.95856 0.89900 1.02462 1.11991 1.24595 0.22515 0.30344 0.43852 1.13253 0.85912 0.97774 0.85850 1.10234 1.20871 1.06420 0.37768 0.34881 0.27038 1.13254 0.85913 0.97953 0.85193 1.06143 1.28493 1.02499 0.20999 0.43932 0.36489 1.13242 0.85927 0.96150 0.88467 1.12069 1.19990 1.09302 0.30415 0.36103 0.28661 1.17441 0.81391 0.72061 0.52597 0.84482 0.86315 0.83968 -0.04776 -0.03442 -0.07895 1.17432 0.81378 0.71575 0.62265 0.86882 0.84694 0.87451 -0.05407 -0.02217 -0.04460 1.17434 0.81391 0.71623 0.68813 0.85935 0.85946 0.89551 0.06574 0.06987 0.19254 1.17428 0.81392 0.71682 0.67181 0.90877 0.85886 0.87081 0.14678 0.08055 0.02756 1.17427 0.81409 0.71740 0.68251 0.87308 0.93920 0.85195 0.11271 0.24476 0.09115 1.17426 0.81416 0.71872 0.67693 0.85359 0.90912 0.90499 0.06917 0.19414 0.18669 1.17425 0.81408 0.71748 0.71096 0.87151 0.91599 0.88679 0.12071 0.18674 0.18697 1.17443 0.81402 0.74298 0.68517 0.69688 0.92576 0.95709 0.07601 0.11924 0.23657 1.17436 0.81384 0.74987 0.42117 0.87768 0.92076 0.80041 -0.15163 -0.05649 0.21111 1.17424 0.81415 0.72157 0.74909 0.92794 0.86440 0.92010 0.24556 0.14902 0.25081 1.17445 0.81393 0.75825 0.52493 0.94576 0.89033 0.73564 0.04975 0.01675 0.22939 1.17445 0.81391 0.74123 0.63728 0.88097 0.87368 0.79205 0.04049 0.14165 0.07739 1.17465 0.81378 0.80100 0.26207 0.74645 0.88638 0.79520 0.13038 0.15326 0.06452 1.17441 0.81396 0.75199 0.62837 0.94139 0.91920 0.73893 0.14199 0.09729 0.20586 1.17460 0.81385 0.79866 0.25209 0.89824 0.81071 0.74820 0.06206 0.18073 0.17728 1.17439 0.81409 0.74883 0.58083 0.90008 0.94492 0.76855 0.00033 0.13577 0.23260 1.17433 0.81406 0.75316 0.38601 0.87429 0.87920 0.86345 0.01288 -0.10441 0.01400 1.17434 0.81417 0.75042 0.53396 0.84850 0.91803 0.87068 0.07003 0.18492 0.18742 1.17439 0.81415 0.75813 0.55435 0.76774 0.91441 0.87954 0.13003 0.15560 0.19649 1.17447 0.81417 0.77345 0.47327 0.93227 0.80320 0.80447 0.16859 0.09232 0.13871 0.50880 0.24805 0.50844 0.21055 0.51382 0.25270 0.51039 0.21516 0.50940 0.24246 0.51602 0.27748 0.51614 0.22868 0.51421 0.25425 0.51505 0.25506 0.51762 0.25717 0.51727 0.24371 0.51044 0.26874 0.51234 0.24662 0.51513 0.23502 0.51334 0.23197 0.50972 0.22205 0.51387 0.24992 0.50684 0.20769 0.51256 0.21059 0.50973 0.22249 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 O O O 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 -0.223300 -0.206800 -0.200023 -0.208683 -0.203256 0.378582 0.204066 -0.335084 -0.270180 -0.501121 -0.501774 -0.585488 -0.428155 0.238930 -0.816867 -0.139180 -0.173100 0.172318 -0.413390 0.083582 -0.300384 0.333018 -0.352464 -0.344826 -0.174925 0.243143 0.281017 0.233483 0.274448 0.248132 0.206500 0.255177 0.231539 0.229895 0.225216 0.239018 0.220811 0.241046 0.249847 0.254696 0.268233 0.236206 0.285464 0.276852 0.267782 0.00000 -2.51914457e+00 -4.65737778e-01 1.47676814e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4030 -1.1838 3.7536 7.5159 -183.7943 -148.5532 -143.0951 10.8520 4.3640 5.9821 -25.3134 9.9277 15.3858 10.8520 4.3640 5.9821 -320.5599 34.6936 -10.8004 19.5404 84.9216 -23.0295 -10.3555 -10.7515 14.2919 -7.5737 -10120.9599 -1594.4719 -1060.0011 162.9047 457.7461 3.9494 65.3059 24.5353 38.7341 -1781.1380 -1522.2046 -452.1266 22.8403 19.2880 -21.1810 0 -1148.7353534 7.281E-9 5.926E-5 -18.8199148,7.3809792,11.4389356,8.0681832,3.2445452,4.4475365 C01 [X(C20H20O5)] -2.5191446 -0.4657378 1.4767681 @ 0.000008171 0.000070031 -0.000151202 -0.000052363 -0.000014009 0.000043870 0.000034664 0.000021391 -0.000214203 0.000137717 0.000064498 0.000042289 -0.000041940 0.000085884 0.000087167 -0.000003360 -0.000029594 0.000036324 0.000057231 0.000010789 -0.000106436 0.000034629 -0.000022497 0.000022110 -0.000006240 -0.000128997 -0.000074185 -0.000023587 0.000011704 -0.000000179 0.000008743 0.000036768 -0.000034584 -0.000006372 0.000023487 0.000125455 0.000036227 0.000018746 0.000098469 -0.000019949 -0.000020845 0.000075143 -0.000012387 -0.000019130 -0.000088121 -0.000035973 0.000009217 -0.000002709 -0.000037731 -0.000082718 0.000172010 0.000075696 0.000006845 0.000295481 -0.000013859 -0.000036948 -0.000009055 -0.000090300 0.000054764 -0.000139046 0.000062730 -0.000002756 -0.000019529 -0.000079643 0.000032352 0.000103025 0.000007327 -0.000090784 -0.000005104 0.000127929 -0.000089391 -0.000092725 -0.000051991 0.000046389 -0.000058531 -0.000001158 0.000012837 -0.000021252 -0.000006338 0.000006078 0.000015184 -0.000016372 -0.000030391 -0.000010083 -0.000007635 -0.000010117 0.000027969 -0.000017703 0.000008560 0.000007594 -0.000026772 -0.000017908 0.000023783 -0.000047835 -0.000006577 -0.000064950 -0.000004433 -0.000000682 0.000004224 -0.000011272 -0.000003597 -0.000024011 -0.000071644 -0.000008334 -0.000021316 -0.000006338 0.000018794 0.000000485 0.000009101 0.000025540 0.000043229 -0.000001393 0.000011601 -0.000010294 0.000021663 0.000001409 -0.000032369 0.000020601 0.000001536 -0.000014893 0.000013052 0.000019478 -0.000020200 0.000025694 -0.000005822 -0.000022953 0.000007150 -0.000012440 -0.000009345 0.000022981 0.000019024 0.000033865 -0.000016716 0.000015816 -0.000010401 320.2109999999998 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000188840 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11908.inp" -scrdir="/scratch/" chk=000188840-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 000188840 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000591 0.000155 0.034333 0.009228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.387404e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.8005827314 290 680 290 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.154851 0.000000 2.281393 6.463960 0.000000 8.153102 2.340701 7.263218 0.000000 4.691446 9.363870 6.075981 11.169640 0.000000 2.946333 4.770634 3.662260 6.271993 5.027685 0.000000 4.735958 2.445419 4.252139 3.685894 7.506428 2.639273 0.000000 3.695445 3.801500 3.964102 4.911313 6.589410 1.580255 1.561727 0.000000 2.496810 5.185990 2.479114 6.658942 4.769233 1.576511 3.040847 2.576967 0.000000 4.435421 3.244335 3.277812 4.376410 7.294201 3.051315 1.565339 2.563201 2.580611 0.000000 3.831585 4.292301 2.862364 5.812131 5.951625 2.604776 2.586914 2.987210 1.548879 1.544302 0.000000 2.500782 6.174571 4.141954 7.488849 4.488398 1.574578 4.003895 2.583336 2.594545 4.468212 3.984111 0.000000 5.956964 1.494420 5.563025 3.565830 7.901631 3.368340 1.561236 2.656745 3.912365 2.575725 3.263784 4.798482 0.000000 5.704387 2.339448 5.075641 2.479452 8.934447 3.965343 1.529554 2.529656 4.410763 2.520365 3.909229 5.103148 2.363143 0.000000 4.299329 4.655886 4.966250 6.564943 4.933335 1.555086 3.194442 2.581794 2.543828 3.758210 3.148537 2.517200 3.163452 4.600915 0.000000 3.319739 4.769603 3.570520 5.243301 7.172342 2.605353 2.514134 1.538165 3.201454 3.121802 3.738756 2.991285 3.927733 2.811669 3.956474 0.000000 1.501186 7.327924 3.624817 8.570218 3.765475 2.624126 5.012004 3.727531 2.776767 5.052793 4.318382 1.546103 5.975013 6.116590 3.654227 3.737924 0.000000 1.414030 6.172366 1.244665 7.235879 5.109586 2.580448 3.837440 3.214219 1.532340 3.203505 2.540876 2.945122 5.055136 4.889920 3.903189 3.079724 2.492411 0.000000 5.602040 3.659096 5.064275 3.117508 9.365726 4.450168 2.544924 2.928779 4.904929 3.312728 4.667890 5.267629 3.659432 1.365575 5.390454 2.456259 6.149107 4.992331 0.000000 7.061567 1.430052 6.285203 1.244672 9.930663 5.052070 2.470522 3.750240 5.468070 3.303559 4.679107 6.316860 2.383476 1.478522 5.332014 4.272680 7.411310 6.142214 2.541596 0.000000 4.430195 4.721837 4.219168 4.560529 8.510896 3.876941 2.887996 2.547656 4.319390 3.471279 4.503009 4.351909 4.295320 2.426737 5.119554 1.369019 5.038963 4.079645 1.463462 3.841943 0.000000 2.468966 8.047368 4.220789 9.549361 2.289472 3.366009 5.879240 4.782010 3.168409 5.726085 4.631865 2.595903 6.624562 7.165907 3.922034 5.069954 1.514970 3.150701 7.385944 8.343741 6.386928 0.000000 2.950089 9.001595 4.292378 10.468079 2.283381 4.517306 6.822564 5.886872 3.867345 6.369546 5.149172 3.943512 7.632262 8.104283 5.114292 6.035855 2.635063 3.533567 8.294572 9.282753 7.264569 1.454324 0.000000 3.779672 8.329042 5.398110 10.055236 1.405631 3.817564 6.399033 5.347360 3.865326 6.385602 5.202085 3.128700 6.849031 7.776850 3.818733 5.934764 2.611868 4.280450 8.160804 8.819983 7.294462 1.386588 2.275499 0.000000 4.274095 9.715266 5.473698 11.373502 1.407793 5.344532 7.704715 6.837405 4.740345 7.257415 5.896649 4.838391 8.307741 9.082824 5.587286 7.191971 3.742197 4.711151 9.406815 10.159994 8.462796 2.281185 1.380983 2.252633 0.000000 4.479523 3.867304 5.040400 4.948419 6.991643 2.175544 2.181252 1.117823 3.516240 3.514880 3.968596 2.820739 2.780714 2.815517 2.707700 2.140903 4.219061 4.217951 3.190017 3.849678 2.964528 5.288770 6.538386 5.672613 7.414980 0.000000 2.790691 5.957237 3.069551 7.616927 3.801664 2.171251 4.001680 3.511133 1.110333 3.514524 2.170783 2.856665 4.617781 5.441895 2.637626 4.219117 2.760318 2.116735 5.998531 6.407996 5.398414 2.582786 3.158451 3.079814 3.813262 4.309393 0.000000 5.485644 2.910795 4.096383 4.001229 8.110360 4.044832 2.190999 3.516158 3.529465 1.106230 2.184356 5.522466 2.685162 2.784519 4.499144 4.108311 6.121082 4.190804 3.738844 3.078267 4.229455 6.697794 7.268155 7.284210 8.075187 4.339650 4.331639 0.000000 4.135464 4.008937 2.690395 4.622092 7.620305 3.476124 2.191719 2.861033 2.882307 1.104379 2.172225 4.652059 3.502773 2.686361 4.508935 2.832687 5.028655 2.937074 3.021760 3.695262 2.959245 5.847867 6.381899 6.710271 7.414351 3.885105 3.896575 1.777172 0.000000 4.049375 5.092551 2.585212 6.445491 6.151272 3.543774 3.526865 3.966748 2.171776 2.167191 1.104514 4.754515 4.238538 4.677410 4.143088 4.461971 4.774202 2.667891 5.327651 5.406816 5.117436 4.933905 5.141572 5.602348 5.872453 5.002997 2.542735 2.529017 2.443493 0.000000 4.648674 4.106303 3.912577 5.964976 5.916421 2.920594 2.915489 3.448880 2.176039 2.192170 1.106491 4.374587 3.029085 4.319046 2.876011 4.511029 4.861948 3.470819 5.296702 4.819332 5.305957 4.959374 5.527446 5.244363 6.050507 4.237279 2.410281 2.485886 3.090038 1.774432 0.000000 2.861990 6.257979 4.502553 7.281399 5.461161 2.214466 4.091951 2.537253 3.352339 4.771057 4.616939 1.103588 5.008783 4.901573 3.255057 2.542780 2.161008 3.441975 4.827465 6.189912 3.802074 3.481729 4.771373 4.091521 5.761345 2.552566 3.831656 5.839442 4.812562 5.412112 5.110492 0.000000 3.435183 6.596598 5.145343 8.081841 4.152540 2.209051 4.666392 3.304158 3.336836 5.257352 4.669812 1.105024 5.166493 5.810340 2.447854 3.945154 2.160798 3.915312 6.085764 6.897938 5.278346 2.722950 4.174989 2.750916 4.804228 3.255253 3.328356 6.249377 5.588736 5.484729 4.835692 1.760372 0.000000 6.231056 2.111576 6.215078 4.027441 7.885098 3.426448 2.227311 2.759975 4.351111 3.510482 4.033170 4.649595 1.106169 2.893121 2.959990 4.125160 6.003717 5.536853 4.038140 2.932244 4.589931 6.673773 7.825196 6.756135 8.448909 2.444797 4.972384 3.767102 4.371308 5.084895 3.744046 4.782415 4.825549 0.000000 6.111749 2.078663 5.609171 4.333697 7.535877 3.540366 2.253145 3.285313 3.796403 2.682179 2.945612 5.056293 1.100373 3.294678 3.054994 4.630901 6.106366 5.104885 4.596614 3.222182 5.135426 6.514204 7.418440 6.626885 7.955472 3.559050 4.299210 2.619835 3.759173 3.840932 2.373104 5.482212 5.349343 1.810177 0.000000 4.971278 3.966126 5.178792 6.071495 5.576104 2.234182 2.941113 2.907034 2.790675 3.380863 2.815379 3.513462 2.525027 4.375832 1.100462 4.382754 4.553181 4.286844 5.385999 4.855166 5.377326 4.735378 5.770765 4.625842 6.178235 3.124545 2.920636 3.891534 4.318647 3.810544 2.230052 4.207761 3.545357 2.508857 2.122131 0.000000 4.968779 4.734725 5.837230 6.573824 5.532054 2.204018 3.541961 2.806755 3.520307 4.463914 4.122259 2.778917 3.318183 4.738320 1.106216 4.180051 4.156797 4.752195 5.485900 5.392148 5.278916 4.559921 5.877909 4.333930 6.328586 2.466868 3.687925 5.176238 5.196860 5.165252 3.852335 3.250332 2.444008 2.742313 3.427419 1.784370 0.000000 4.361170 5.659056 5.231660 7.631802 3.962871 2.191433 4.207795 3.540388 2.803497 4.531376 3.594984 2.704602 4.175402 5.657093 1.105213 4.771567 3.515233 4.109006 6.410053 6.395224 6.019041 3.361048 4.500166 2.959530 4.754191 3.713414 2.438616 5.261501 5.244379 4.421631 3.239827 3.650003 2.371666 3.994111 3.885316 1.772041 1.787654 0.000000 2.575012 5.816153 3.354360 6.329106 6.685561 2.773125 3.479934 2.280318 3.269510 3.867009 4.162531 2.611817 4.865116 3.902396 4.251941 1.095332 3.023796 2.775971 3.445780 5.365870 2.123618 4.467488 5.385489 5.461628 6.614363 2.818447 4.150486 4.920495 3.477139 4.769153 4.996125 2.061961 3.635257 5.005253 5.466586 4.869263 4.511859 4.872422 0.000000 2.032901 8.155075 4.311414 9.237731 4.234177 3.535478 5.816199 4.418447 3.831414 5.957822 5.353453 2.180663 6.838821 6.768734 4.564782 4.161111 1.105221 3.322065 6.617239 8.124184 5.374748 2.142351 3.063317 3.148710 4.164253 4.770928 3.859596 7.049325 5.821457 5.787512 5.942322 2.342827 2.623905 6.789011 7.069927 5.530018 4.892928 4.435268 3.255822 0.000000 6.580902 4.151596 5.961490 2.933419 10.451709 5.538467 3.541652 4.000687 5.984145 4.243696 5.672971 6.302308 4.468308 2.141419 6.439701 3.440104 7.170672 5.999832 1.096017 2.814760 2.239190 8.445046 9.336644 9.238665 10.474050 4.139596 7.082161 4.493499 3.889495 6.267926 6.286094 5.780599 7.105460 4.815395 5.430313 6.398767 6.469471 7.476912 4.343589 7.570955 0.000000 4.703747 5.737561 4.518317 5.292678 9.070657 4.735372 3.961756 3.544240 5.075553 4.369378 5.349366 4.969771 5.384417 3.405302 6.074253 2.141152 5.443101 4.538759 2.218248 4.740843 1.095250 6.855930 7.637872 7.875167 8.911758 3.926126 6.127280 5.101350 3.668317 5.833708 6.237508 4.307168 5.931624 5.673048 6.213663 6.402734 6.233217 6.910703 2.445246 5.601413 2.583821 0.000000 2.775794 9.269957 3.850617 10.559923 3.337374 4.935815 7.012133 6.137142 4.090933 6.406353 5.278264 4.423774 7.982378 8.190585 5.764914 6.054067 2.984226 3.367167 8.261350 9.422473 7.168941 2.269368 1.088166 3.325631 2.214553 6.895088 3.567032 7.293966 6.244124 5.105025 5.824254 5.120345 4.866557 8.281097 7.814521 6.368320 6.572931 5.292764 5.343668 3.294739 9.258454 7.420619 0.000000 4.446196 8.136903 6.086477 9.941807 2.109549 3.827070 6.382348 5.305824 4.241264 6.598228 5.512335 3.138091 6.642524 7.749016 3.489766 6.065905 3.118301 4.897654 8.203482 8.708007 7.432174 2.285087 3.355104 1.086030 3.251246 5.429119 3.550622 7.473994 7.039932 6.076631 5.414250 4.045901 2.412660 6.387318 6.444897 4.348348 3.773615 2.582132 5.693857 3.603864 9.270773 8.085804 4.389122 0.000000 5.202830 10.589917 6.193898 12.276949 2.116775 6.357076 8.634856 7.848088 5.634583 8.077639 6.662076 5.918113 9.206314 10.025671 6.544603 8.197428 4.796379 5.567863 10.371058 11.070202 9.440753 3.359884 2.277753 3.253687 1.085809 8.458635 4.669761 8.830509 8.226260 6.508558 6.773481 6.841562 5.876632 9.391213 8.779714 7.053494 7.314354 5.673002 7.621967 5.174950 11.434319 9.870331 2.800044 4.172701 0.000000 C20H20O5 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 0 320.2109999999998 AuxInfo=1/0/N:15,21,19,16,11,23,10,25,12,24,13,22,9,14,17,8,20,18,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:45OOO1O1OCCCCCCCCC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s6;s2s7;s7;s6;s8;s1s12;s1s3s9;s14;s2s4s14;s16s19;s17;s22;s5s22;s5s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s19;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5628047 0.1353797 0.1272062 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= 18145 NPrTT= 93250 LenC2= 16050 LenP2D= 51672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 275 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1148.31251741435 -1148.14910734276 0.163410071598 -1148.54567535616 -0.396568013404 -1148.57995133624 -0.034275980082 -1148.71224077146 -0.132289435218 -1148.73288238650 -0.020641615041 -1148.73504143485 -0.002159048343 -1148.73536907184 -0.000327636993 -1148.73543263090 -0.000063559062 -1148.73544142224 -0.000008791341 -1148.73536821479 0.000073207452 -1148.73536849592 -0.000000281128 -1148.73536867158 -0.000000175658 -1148.73536914686 -0.000000475282 -1148.73536919147 -0.000000044610 -1148.73536919430 -0.000000002834 -1148.73536919464 -0.000000000339 -1148.73536919473 -0.000000000090 -1148.73536919480 -0.000000000064 -1148.73536919 19 1.143283610126e+03 -7.278549502638e+03 2.686729940585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564384. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.71D+02 1.34D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.20D+02 2.82D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 6.75D-01 1.13D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.60D-04 1.99D-03. 94 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.15D-08 2.44D-05. 14 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.09D-11 1.61D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.51D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.924 -9.116 200.707 -1.008 -1.536 166.489 465.817 -16.364 429.901 -24.425 -3.359 324.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6963.900S 2017-10-25T03:06:23.000+02:00 -18.85026 -18.81350 -18.80104 -18.76709 -18.75610 -10.03649 -10.02335 -9.99680 -9.97477 -9.97326 -9.96665 -9.95627 -9.94531 -9.94176 -9.94086 -9.93879 -9.93346 -9.93242 -9.93181 -9.92846 -9.92728 -9.92508 -9.91280 -9.91242 -9.90648 -1.03763 -1.01236 -0.99853 -0.94479 -0.93517 -0.81620 -0.78088 -0.76666 -0.73838 -0.71816 -0.70942 -0.69909 -0.68614 -0.65635 -0.64793 -0.62110 -0.59985 -0.57973 -0.56173 -0.54841 -0.54104 -0.53679 -0.51451 -0.50561 -0.48487 -0.46950 -0.46238 -0.45551 -0.45035 -0.44217 -0.43870 -0.43008 -0.42340 -0.41993 -0.40825 -0.40341 -0.39964 -0.39303 -0.38713 -0.38272 -0.37900 -0.37529 -0.36832 -0.36641 -0.36178 -0.35162 -0.35027 -0.34583 -0.34137 -0.33864 -0.32829 -0.32240 -0.31365 -0.30035 -0.29788 -0.29292 -0.29001 -0.28578 -0.26945 -0.26007 -0.24957 -0.23375 -0.22842 -0.22346 -0.21371 -0.11121 -0.06207 -0.05526 -0.02289 -0.01232 0.02824 0.02976 0.04021 0.04496 0.05507 0.07133 0.07452 0.07496 0.08185 0.08432 0.08928 0.09560 0.09951 0.10505 0.10884 0.11403 0.11590 0.12115 0.12518 0.13107 0.13613 0.13809 0.14068 0.14358 0.14814 0.15481 0.16033 0.16236 0.16755 0.17399 0.18202 0.18643 0.19036 0.20036 0.20237 0.20776 0.21705 0.21827 0.22421 0.23032 0.23737 0.24325 0.24826 0.25262 0.25770 0.26313 0.26813 0.27506 0.28101 0.28693 0.28995 0.29781 0.30089 0.30510 0.31588 0.31660 0.31933 0.32587 0.32833 0.33529 0.33764 0.34487 0.35101 0.35350 0.35859 0.36680 0.36706 0.37407 0.38015 0.38937 0.39986 0.40965 0.41010 0.41911 0.42325 0.42708 0.42915 0.43997 0.44712 0.45058 0.45541 0.45811 0.46328 0.47283 0.48279 0.49400 0.49682 0.50761 0.51629 0.52343 0.53133 0.54769 0.55132 0.55894 0.56588 0.57456 0.58440 0.59561 0.60768 0.61989 0.62877 0.63439 0.65137 0.65793 0.65987 0.68472 0.71087 0.71558 0.73075 0.76014 0.77104 0.78623 0.79851 0.80561 0.80809 0.82793 0.83294 0.83879 0.84895 0.85777 0.87282 0.87936 0.89605 0.89761 0.90371 0.90855 0.92084 0.93469 0.94699 0.95318 0.97034 0.98210 0.99374 1.00041 1.01394 1.04134 1.04318 1.05587 1.06073 1.07295 1.07967 1.09958 1.10944 1.12563 1.12786 1.14021 1.15634 1.17741 1.18322 1.19403 1.20780 1.23128 1.23287 1.25060 1.25708 1.28036 1.31033 1.32525 1.37282 1.38832 1.41355 1.44937 1.45283 1.55729 1.57920 1.68026 1.68744 1.71990 1.76229 1.83365 22.31742 22.34944 22.43710 22.45180 22.47509 22.52302 22.54825 22.56281 22.57306 22.59775 22.60610 22.64176 22.65301 22.66409 22.68642 22.69431 22.70742 22.72249 22.74574 22.75560 41.46138 41.51435 41.52430 41.55815 41.57535 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 O O O 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 -0.223285 -0.206809 -0.200065 -0.208663 -0.203238 0.378360 0.204588 -0.335817 -0.269885 -0.501038 -0.502226 -0.585378 -0.428215 0.238956 -0.816830 -0.138924 -0.173059 0.172298 -0.413352 0.083504 -0.300383 0.332948 -0.352487 -0.344755 -0.174963 0.243255 0.281014 0.233457 0.274421 0.248211 0.206644 0.255154 0.231520 0.229868 0.225210 0.239042 0.220786 0.241053 0.249870 0.254650 0.268240 0.236208 0.285477 0.276848 0.267791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O C C C C C C C C C C C C C C C C C C C C -0.223285 -0.206809 -0.200065 -0.208663 -0.203238 0.378360 0.204588 -0.092562 0.011129 0.006840 -0.047372 -0.098704 0.026862 0.238956 -0.115949 0.110946 0.081590 0.172298 -0.145112 0.083504 -0.064175 0.332948 -0.067010 -0.067908 0.092829 0.00000 2.55048437e+00 -5.90117619e-01 -1.37558473e+00 2.73923944e+02 -9.11608269e+00 2.00706527e+02 -1.00801572e+00 -1.53603403e+00 1.66488729e+02 -11.2667 -0.0006 -0.0005 0.0001 3.4583 12.9074 36.0306 46.7250 58.9311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9106 46.7185 58.8929 76.4473 84.3900 115.2171 123.2030 171.6339 184.0509 190.8113 213.8066 224.3106 241.4154 260.3212 275.4533 299.1346 309.7803 326.7940 343.3027 369.6318 375.8880 405.1851 426.7272 441.6049 448.5827 484.7654 515.4695 520.7910 536.8297 562.0730 573.9940 584.8296 588.6958 604.8839 618.7155 657.0372 664.1694 691.5518 719.6684 726.3088 746.0631 751.8926 768.6628 781.8372 806.5652 825.0665 850.4874 857.3228 868.8204 884.7522 896.1803 920.1629 927.1465 931.3064 935.7846 948.7258 954.2669 968.4527 970.7375 979.1078 983.8987 987.6524 1005.5340 1020.0739 1047.1625 1048.7187 1055.4726 1063.1717 1082.6793 1108.6903 1120.4263 1134.4001 1138.8975 1146.5587 1168.8420 1177.6400 1197.7791 1206.4605 1218.3069 1220.5929 1230.0842 1239.0532 1249.1813 1258.0600 1287.3727 1291.2548 1300.8871 1303.5020 1307.3013 1324.5629 1338.9976 1344.0322 1349.2390 1353.5658 1374.0065 1393.6835 1398.9041 1462.1946 1463.4555 1470.7690 1477.8392 1479.4537 1494.4473 1501.6798 1575.0926 1585.3728 1663.3862 1665.2307 1685.3723 2882.6454 2967.5692 2984.5587 3002.2734 3003.4979 3008.7103 3011.8026 3028.1248 3058.0473 3061.2860 3069.2961 3071.9929 3099.9087 3109.7155 3132.2457 3145.1489 3162.6916 3229.6079 3252.6439 3273.2428 5.6514 5.8674 4.8672 7.1059 8.7793 6.8360 6.1891 5.1249 4.2089 3.8351 4.5151 3.6103 3.7799 1.3166 2.9709 3.5504 5.1138 2.5491 2.6748 4.8696 3.9359 2.5885 3.8430 3.5019 4.2874 3.8101 3.4838 4.7619 4.1451 5.6176 4.2743 3.9554 3.9720 5.7909 3.9295 2.4925 4.9910 3.1341 3.9333 1.4841 1.8806 2.3771 2.0388 2.4323 3.9494 3.3804 5.5832 3.6603 2.9445 1.3507 2.4428 2.6586 1.5946 3.0977 4.3433 2.5350 3.0197 1.6543 2.1105 2.5331 2.1126 2.8589 2.5604 2.5104 2.4583 2.4962 3.1567 2.2126 1.7216 2.5175 2.0801 2.5842 2.0620 2.5169 2.0980 1.5139 1.7086 1.3348 1.2756 1.4032 1.3934 1.5105 1.4312 1.4861 1.9229 1.5550 1.5582 1.5607 1.4724 1.3875 1.3767 1.5570 1.4754 1.4715 3.1706 1.2257 1.5818 1.0713 1.0830 1.0807 4.1273 1.0869 1.0734 1.0629 5.9624 8.5748 7.5388 11.6341 12.4201 1.0805 1.0802 1.0393 1.0630 1.0617 1.0638 1.0639 1.0828 1.0985 1.1006 1.0986 1.1017 1.1028 1.0948 1.0852 1.0920 1.0994 1.0933 1.0988 1.1082 0.0043 0.0075 0.0099 0.0245 0.0368 0.0535 0.0554 0.0889 0.0840 0.0823 0.1216 0.1070 0.1298 0.0526 0.1328 0.1872 0.2891 0.1604 0.1857 0.3920 0.3277 0.2504 0.4123 0.4024 0.5083 0.5275 0.5454 0.7610 0.7038 1.0457 0.8297 0.7971 0.8110 1.2484 0.8863 0.6340 1.2972 0.8831 1.2003 0.4613 0.6167 0.7918 0.7097 0.8760 1.5138 1.3558 2.3794 1.5851 1.3096 0.6230 1.1559 1.3263 0.8076 1.5830 2.2409 1.3443 1.6202 0.9142 1.1717 1.4308 1.2050 1.6431 1.5253 1.5391 1.5882 1.6175 2.0719 1.4735 1.1890 1.8232 1.5385 1.9593 1.5758 1.9494 1.6888 1.2370 1.4442 1.1447 1.1155 1.2317 1.2423 1.3663 1.3158 1.3858 1.8777 1.5275 1.5536 1.5624 1.4826 1.4342 1.4543 1.6572 1.5825 1.5884 3.5267 1.4027 1.8239 1.3495 1.3666 1.3773 5.3109 1.4017 1.4125 1.4122 8.7153 12.6981 12.2896 19.0078 20.7858 5.2902 5.6047 5.4546 5.6455 5.6431 5.6738 5.6860 5.8498 6.0528 6.0771 6.0979 6.1259 6.2439 6.2377 6.2728 6.3644 6.4793 6.7188 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