Gaussian 09 GINC-KIMIK2032 CBGUSER 000035984 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4578.inp" -scrdir="/scratch/" chk=000035984.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035984 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 15 16 6 7 8 12 6 9 10 19 7 9 11 20 8 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 13 34 35 14 36 37 38 39 17 18 40 41 42 43 44 45 46 47 48 49 1.4443 1.4689 1.4689 1.5471 1.547 1.5471 1.5311 1.5386 1.5376 1.5377 1.0963 1.5387 1.5377 1.5378 1.0958 1.5387 1.5378 1.5377 1.0957 1.0842 1.0952 1.0975 1.0941 1.0976 1.0977 1.0971 1.097 1.0969 1.097 1.0969 1.097 1.5313 1.0955 1.1002 1.5251 1.0915 1.0931 1.0945 1.0981 1.5261 1.5253 1.0965 1.0914 1.0966 1.0971 1.0961 1.0963 1.0947 1.0969 1.0942 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 13 13 15 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 22 2 2 2 4 4 24 2 2 2 5 5 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 5 5 32 2 2 2 13 13 34 1 1 1 12 12 14 13 13 13 37 37 38 1 1 1 17 17 18 1 1 1 41 41 42 15 15 15 44 44 45 15 15 15 47 47 48 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 16 7 8 12 8 12 12 9 10 19 10 19 19 9 11 20 11 20 20 10 11 21 11 21 21 3 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 5 32 33 32 33 33 13 34 35 34 35 35 12 14 36 14 36 36 37 38 39 38 39 39 17 18 40 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.1207 111.1221 109.7409 108.6268 108.6348 110.3051 108.6248 110.3002 110.2978 109.2208 109.2196 109.9208 109.2511 109.6842 109.5275 109.2129 109.2171 109.7504 109.2441 109.7265 109.6729 109.2221 109.2131 109.7062 109.2499 109.7127 109.72 110.4458 115.5638 111.5437 99.441 108.5094 110.5437 110.4527 110.3792 112.1309 109.7031 107.0912 106.9625 110.4457 110.2238 110.2557 109.5664 109.5819 106.6922 110.0543 109.8933 110.1821 109.8882 110.0161 106.7527 110.0464 109.9872 109.9605 109.9822 109.9436 106.87 110.052 109.9631 109.9721 109.953 109.9799 106.8695 112.4313 110.839 108.2818 113.029 107.777 103.9777 111.3823 109.7513 112.9872 110.5484 105.6575 106.3433 114.0735 113.877 108.9021 108.8606 104.9837 105.4124 110.2804 109.4472 112.5811 111.0577 105.409 108.0058 115.7217 109.7109 112.9287 104.0114 106.8212 106.9501 111.5444 110.5089 112.5497 107.236 108.4806 106.2429 110.0588 113.2191 112.0388 105.3157 106.5347 109.2518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 15 15 15 16 16 16 13 13 13 16 16 16 13 13 13 15 15 15 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 10 10 10 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 2 2 2 34 34 34 35 35 35 1 1 1 12 12 12 36 36 36 1 1 1 18 18 18 40 40 40 1 1 1 17 17 17 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 14 36 12 14 36 17 18 40 17 18 40 41 42 43 41 42 43 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 13 34 35 13 34 35 13 34 35 2 22 23 2 22 23 2 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 24 25 2 24 25 2 24 25 3 28 29 3 28 29 3 28 29 5 32 33 5 32 33 5 32 33 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 1 14 36 1 14 36 1 14 36 37 38 39 37 38 39 37 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -174.7316 62.5102 -55.9852 62.7619 -59.9962 -178.4917 176.7051 54.2457 -65.8781 -59.9932 177.5474 57.4236 -43.4898 -160.7517 80.0522 -166.7907 75.9473 -43.2487 58.9951 -52.8678 179.7544 -58.9957 -170.8586 61.7636 179.9987 68.1357 -59.2421 -58.9986 179.5081 60.3608 58.9985 -62.4948 178.3579 179.9948 58.5015 -60.6458 58.9871 -62.2271 -179.7583 -59.005 179.7808 62.2496 179.9972 58.783 -58.7482 -61.2711 66.3166 179.7661 58.7285 -173.6838 -60.2343 178.7209 -53.6914 59.7582 -59.711 62.2163 177.7356 59.7168 -178.3559 -62.8366 179.9062 -58.1665 57.3528 59.8418 -179.0122 -61.6511 -59.5665 61.5795 178.9405 -179.6306 -58.4846 58.8765 -59.8468 61.4718 178.8999 59.5622 -179.1192 -61.691 179.7225 -58.9589 58.4693 59.7082 -178.3991 -62.6572 -59.705 62.1877 177.9295 -179.9668 -58.0741 57.6678 -59.8363 179.0146 61.7556 59.5602 -61.5888 -178.8479 179.8241 58.6751 -58.584 59.836 -178.8937 -61.4736 -59.5579 61.7124 179.1325 -179.8547 -58.5844 58.8357 -59.7015 61.9023 178.6447 59.7218 -178.6743 -61.932 -179.9882 -58.3843 58.358 59.8399 -61.4817 -178.8967 -59.5607 179.1177 61.7028 -179.8774 58.801 -58.614 -59.8443 178.8794 61.4607 59.5619 -61.7145 -179.1332 179.8741 58.5978 -58.8209 57.743 -179.9575 -65.3022 -68.6744 53.6252 168.2805 177.0009 -60.6996 53.9557 -64.414 61.3866 178.695 172.3359 -61.8635 55.4449 58.1133 -176.0861 -58.7777 -52.5051 -171.7014 69.6993 69.0027 -50.1937 -168.793 -174.2728 66.5308 -52.0685 166.5347 -75.9092 48.1969 44.5405 162.0966 -73.7973 -70.5802 46.9759 171.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13708 LenP2D= 44717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.11D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00386 0.00428 0.00433 0.00462 0.00735 0.00874 0.00912 0.00941 0.00950 0.01074 0.01084 0.01119 0.01316 0.02480 0.02713 0.02763 0.03462 0.03888 0.04065 0.04120 0.04156 0.04220 0.04235 0.04387 0.04594 0.04624 0.04637 0.04663 0.04703 0.04773 0.04845 0.04914 0.05030 0.05176 0.05223 0.05256 0.05377 0.05440 0.05499 0.05521 0.05610 0.05728 0.05776 0.05981 0.06104 0.06119 0.06269 0.06342 0.06961 0.07193 0.07221 0.07411 0.07677 0.07739 0.07742 0.07751 0.07830 0.07853 0.08001 0.08040 0.08691 0.08760 0.08973 0.09116 0.09350 0.09503 0.09838 0.13088 0.14690 0.14796 0.15443 0.15793 0.15931 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16021 0.16084 0.16180 0.17119 0.18332 0.18795 0.20097 0.20766 0.24800 0.24939 0.24987 0.25356 0.25541 0.25967 0.26255 0.26325 0.27526 0.27963 0.28450 0.28514 0.28561 0.28759 0.29297 0.29823 0.30180 0.32234 0.32803 0.33585 0.33859 0.33950 0.33963 0.33966 0.34004 0.34012 0.34016 0.34021 0.34024 0.34026 0.34036 0.34048 0.34086 0.34096 0.34114 0.34127 0.34145 0.34156 0.34168 0.34188 0.34218 0.34287 0.34318 0.34406 0.34502 0.34560 0.34702 0.35203 0.35345 0.37265 0.38224 0.40953 0.52873 RFO step: Lambda=-2.09183946D-07. 1 2 0.00086600 0.00000065 0.00000055 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.84015 2.83693 2.80168 2.94921 2.94290 2.95314 2.94358 2.93477 2.93515 2.93417 2.09518 2.93421 2.93557 2.93396 2.09530 2.93073 2.93379 2.93413 2.09516 2.08905 2.09963 2.09930 2.09283 2.09816 2.09836 2.09577 2.09512 2.09606 2.09595 2.09567 2.09627 2.93884 2.09860 2.10046 2.94484 2.08552 2.08978 2.09016 2.08977 2.92579 2.92214 2.12282 2.08145 2.08473 2.11266 2.08979 2.08855 2.08481 2.08804 2.08582 2.08976 2.00635 1.97448 1.94764 1.89062 1.88358 1.96458 1.88688 1.95344 1.88205 1.91079 1.91422 1.90624 1.90781 1.91174 1.91300 1.90609 1.91683 1.90733 1.90911 1.91233 1.91210 1.91148 1.90382 1.90982 1.91141 1.91353 1.91372 1.93347 1.90083 1.90719 1.93385 1.91180 1.87563 1.93436 1.91609 1.91046 1.91851 1.90821 1.87523 1.94211 1.90972 1.91080 1.91982 1.91217 1.86771 1.90992 1.92135 1.91939 1.92055 1.91886 1.87357 1.90817 1.91960 1.92373 1.91972 1.92138 1.87106 1.90902 1.92125 1.92071 1.92260 1.91934 1.87071 2.08191 1.89519 1.87276 1.92627 1.83452 1.83635 1.98546 1.98486 1.84819 1.91129 1.84978 1.87475 1.94573 1.94438 1.92832 1.88540 1.87898 1.87829 1.92568 1.96225 1.92369 1.90007 1.86937 1.87985 1.91791 1.92749 1.98112 1.86629 1.88483 1.88206 1.92033 1.91689 1.96560 1.89399 1.89179 1.87335 1.90769 1.97435 1.92518 1.87029 1.88792 1.89584 -2.88999 1.18886 -0.86562 1.12773 -1.07660 -3.13109 2.98652 0.86182 -1.23567 -1.01812 3.14036 1.04287 -0.72116 -2.77592 1.39135 -3.01605 1.21238 -0.90354 1.01924 -1.11192 3.12711 -1.01973 3.13230 1.08815 -3.09450 1.05752 -0.98663 -1.02570 3.13480 1.08041 1.01114 -1.11155 3.11724 3.08141 0.95872 -1.09567 1.01902 -1.10613 3.13529 -1.02238 3.13566 1.09389 -3.13754 1.02050 -1.02128 -1.36510 0.86123 2.83781 0.76929 2.99561 -1.31098 2.84242 -1.21444 0.76215 -1.04155 1.07018 3.13649 1.05168 -3.11977 -1.05346 -3.13472 -1.02298 1.04333 1.04453 -3.12583 -1.06496 -1.05262 1.06020 3.12107 3.13432 -1.03604 1.02482 -1.04327 1.06632 3.12568 1.05178 -3.12182 -1.06246 -3.13594 -1.02635 1.03301 1.05185 -3.11007 -1.05559 -1.04168 1.07959 3.13407 -3.13964 -1.01836 1.03611 -1.04750 3.12238 1.06232 1.05077 -1.06254 -3.12260 -3.13612 1.03376 -1.02630 1.04402 -3.12444 -1.06634 -1.04766 1.06706 3.12516 3.13908 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-0.00010 -0.00004 -0.00008 -0.00010 -0.00003 -0.00007 0.00002 0.00007 0.00004 0.00012 0.00010 0.00007 0.00015 -0.00014 -0.00018 -0.00033 -0.00008 -0.00012 -0.00026 -0.00006 -0.00010 -0.00025 0.00004 0.00000 -0.00006 -0.00005 -0.00009 -0.00014 0.00004 0.00000 -0.00006 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00007 -0.00011 -0.00011 -0.00039 -0.00031 -0.00066 -0.00016 -0.00009 -0.00043 -0.00004 0.00004 -0.00030 0.00180 0.00176 0.00184 0.00166 0.00163 0.00171 0.00214 0.00211 0.00219 0.00103 0.00096 0.00080 0.00089 0.00082 0.00066 0.00124 0.00118 0.00102 -0.00016 -0.00009 -0.00017 -0.00012 -0.00005 -0.00013 -0.00057 -0.00050 -0.00058 2.84012 2.83685 2.80185 2.94897 2.94291 2.95327 2.94373 2.93480 2.93502 2.93403 2.09515 2.93433 2.93542 2.93395 2.09527 2.93082 2.93365 2.93407 2.09513 2.08896 2.09964 2.09930 2.09281 2.09818 2.09833 2.09577 2.09508 2.09603 2.09593 2.09566 2.09624 2.93866 2.09854 2.10057 2.94475 2.08552 2.08971 2.09011 2.08980 2.92595 2.92206 2.12277 2.08139 2.08464 2.11261 2.08977 2.08850 2.08480 2.08794 2.08585 2.08977 2.00623 1.97451 1.94762 1.89061 1.88331 1.96487 1.88684 1.95333 1.88216 1.91084 1.91419 1.90615 1.90782 1.91174 1.91306 1.90600 1.91686 1.90741 1.90909 1.91231 1.91212 1.91141 1.90390 1.90988 1.91145 1.91347 1.91365 1.93360 1.90086 1.90720 1.93374 1.91175 1.87560 1.93447 1.91605 1.91047 1.91866 1.90801 1.87519 1.94219 1.90971 1.91089 1.91970 1.91219 1.86763 1.90997 1.92136 1.91932 1.92056 1.91885 1.87358 1.90812 1.91967 1.92363 1.91968 1.92147 1.87108 1.90899 1.92132 1.92071 1.92255 1.91933 1.87074 2.08222 1.89520 1.87275 1.92574 1.83472 1.83635 1.98562 1.98492 1.84849 1.91112 1.84949 1.87466 1.94573 1.94451 1.92821 1.88531 1.87901 1.87834 1.92551 1.96194 1.92352 1.90060 1.86952 1.87985 1.91771 1.92751 1.98103 1.86645 1.88494 1.88208 1.92008 1.91724 1.96549 1.89399 1.89181 1.87334 1.90774 1.97430 1.92518 1.87034 1.88790 1.89580 -2.88983 1.18905 -0.86555 1.12800 -1.07630 -3.13090 2.98634 0.86128 -1.23589 -1.01839 3.13973 1.04256 -0.72299 -2.77784 1.38945 -3.01772 1.21062 -0.90528 1.01899 -1.11214 3.12689 -1.01979 3.13227 1.08812 -3.09470 1.05735 -0.98680 -1.02556 3.13469 1.08037 1.01095 -1.11199 3.11687 3.08126 0.95833 -1.09600 1.01909 -1.10596 3.13550 -1.02214 3.13600 1.09427 -3.13721 1.02093 -1.02080 -1.36401 0.86182 2.83842 0.77049 2.99633 -1.31026 2.84358 -1.21377 0.76283 -1.04141 1.07038 3.13657 1.05185 -3.11954 -1.05336 -3.13454 -1.02275 1.04344 1.04451 -3.12581 -1.06496 -1.05265 1.06022 3.12106 3.13421 -1.03610 1.02474 -1.04330 1.06625 3.12562 1.05180 -3.12183 -1.06246 -3.13588 -1.02632 1.03305 1.05182 -3.10996 -1.05556 -1.04165 1.07976 3.13415 -3.13970 -1.01829 1.03611 -1.04751 3.12232 1.06225 1.05074 -1.06262 -3.12269 -3.13616 1.03367 -1.02640 1.04399 -3.12450 -1.06632 -1.04759 1.06710 3.12528 3.13919 -1.02931 1.02887 -1.04230 1.07693 3.12524 1.04947 -3.11449 -1.06618 -3.14019 -1.02096 1.02735 1.03565 -1.07390 -3.13197 -1.05148 3.12215 1.06409 3.13135 1.02179 -1.03627 -1.04242 3.12682 1.06873 1.04932 -1.06463 -3.12272 -3.13362 1.03562 -1.02247 1.07466 -2.96596 -0.94904 -1.13692 1.10565 3.12257 -3.10845 -0.86588 1.15104 -0.90385 1.20378 -2.99244 3.13638 -1.03917 1.04779 1.13557 -3.03998 -0.95302 -0.97363 -3.05749 1.13875 1.18733 -0.89653 -2.98347 -3.06747 1.13186 -0.95509 3.00245 -1.19840 0.92883 0.86327 2.94561 -1.21034 -1.15848 0.92386 3.05109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.004073 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 15 16 6 7 8 12 6 9 10 19 7 9 11 20 8 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 13 34 35 14 36 37 38 39 17 18 40 41 42 43 44 45 46 47 48 49 1.5029 1.5012 1.4826 1.5607 1.5573 1.5627 1.5577 1.553 1.5532 1.5527 1.1087 1.5527 1.5534 1.5526 1.1088 1.5509 1.5525 1.5527 1.1087 1.1055 1.1111 1.1109 1.1075 1.1103 1.1104 1.109 1.1087 1.1092 1.1091 1.109 1.1093 1.5552 1.1105 1.1115 1.5583 1.1036 1.1059 1.1061 1.1059 1.5483 1.5463 1.1233 1.1015 1.1032 1.118 1.1059 1.1052 1.1032 1.1049 1.1038 1.1059 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A101 A102 A103 A104 A105 13 13 15 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 22 2 2 2 4 4 24 2 2 2 5 5 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 5 5 32 2 2 2 13 13 34 1 1 1 12 12 14 13 13 13 37 37 38 1 1 1 17 17 18 1 1 1 41 41 42 15 15 15 44 44 45 15 15 15 47 47 48 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 16 7 8 12 8 12 12 9 10 19 10 19 19 9 11 20 11 20 20 10 11 21 11 21 21 3 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 5 32 33 32 33 33 13 34 35 34 35 35 12 14 36 14 36 36 37 38 39 38 39 39 17 18 40 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.9553 113.1292 111.5916 108.3246 107.921 112.5622 108.1101 111.924 107.8337 109.48 109.6767 109.2195 109.3096 109.5347 109.607 109.211 109.8262 109.2819 109.384 109.5686 109.5552 109.5198 109.0806 109.4244 109.5158 109.6374 109.648 110.7799 108.9093 109.2738 110.8014 109.5378 107.4655 110.8305 109.7839 109.4613 109.9223 109.3325 107.4427 111.2748 109.4187 109.4807 109.9975 109.5594 107.012 109.4304 110.0852 109.9728 110.0393 109.9424 107.3477 109.3302 109.9848 110.2214 109.9921 110.0869 107.204 109.3791 110.0793 110.0487 110.1568 109.9703 107.1837 119.2846 108.5862 107.3013 110.3673 105.1101 105.2149 113.7586 113.7239 105.8934 109.5087 105.9847 107.4154 111.4824 111.4049 110.4843 108.0254 107.6579 107.6184 110.3332 112.4287 110.2195 108.8659 107.1072 107.7072 109.8884 110.4373 113.51 106.9303 107.9929 107.834 110.0271 109.8298 112.6209 108.5175 108.3916 107.335 109.3026 113.1217 110.3045 107.1597 108.1697 108.6234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 15 15 15 16 16 16 13 13 13 16 16 16 13 13 13 15 15 15 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 10 10 10 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 2 2 2 34 34 34 35 35 35 1 1 1 12 12 12 36 36 36 1 1 1 18 18 18 40 40 40 1 1 1 17 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 14 36 12 14 36 17 18 40 17 18 40 41 42 43 41 42 43 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 13 34 35 13 34 35 13 34 35 2 22 23 2 22 23 2 22 23 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 24 25 2 24 25 2 24 25 3 28 29 3 28 29 3 28 29 5 32 33 5 32 33 5 32 33 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 1 14 36 1 14 36 1 14 36 37 38 39 37 38 39 37 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -165.5841 68.1169 -49.5965 64.6143 -61.6847 -179.3981 171.1152 49.3785 -70.7988 -58.3341 179.9291 59.7519 -41.3194 -159.0483 79.7184 -172.8067 69.4644 -51.7689 58.398 -63.7084 179.1703 -58.4261 179.4675 62.3461 -177.302 60.5916 -56.5298 -58.7683 179.6105 61.9027 57.9339 -63.6873 178.6049 176.5518 54.9306 -62.7772 58.3855 -63.3764 179.6387 -58.5779 179.6603 62.6754 -179.768 58.4702 -58.5148 -78.2142 49.3446 162.5948 44.0771 171.6359 -75.1139 162.8588 -69.5824 43.6678 -59.6767 61.3169 179.7078 60.2566 -178.7498 -60.3589 -179.606 -58.6124 59.7785 59.8472 -179.0968 -61.018 -60.3107 60.7452 178.824 179.5833 -59.3608 58.7181 -59.7749 61.0957 179.0883 60.2623 -178.867 -60.8745 -179.676 -58.8054 59.1872 60.2664 -178.1937 -60.481 -59.6838 61.8561 179.5689 -179.8878 -58.348 59.3648 -60.0173 178.8989 60.8664 60.2048 -60.879 -178.9116 -179.6862 59.23 -58.8025 59.8182 -179.017 -61.0966 -60.0266 61.1383 179.0586 179.8562 -58.979 58.9414 -59.711 61.7137 179.0818 60.1347 -178.4405 -61.0724 -179.9157 -58.4909 58.8772 59.3363 -61.5299 -179.4453 -60.2424 178.8913 60.9759 179.4108 58.5446 -59.3708 -59.7274 179.1547 61.235 60.1208 -60.9971 -178.9168 -179.539 59.3432 -58.5766 61.5958 -169.9191 -54.3382 -65.1314 63.3537 178.9346 -178.0988 -49.6137 65.9672 -51.8895 68.8708 -171.5595 179.6062 -59.6335 59.9362 64.9406 -174.2991 -54.7294 -55.844 -175.2363 65.1996 67.9781 -51.4142 -170.9784 -175.8241 64.7836 -54.7806 172.0366 -68.6581 53.2278 49.4686 168.7739 -69.3402 -66.3436 52.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959799 0.000000 4.012557 2.534552 0.000000 4.646267 2.534644 2.519982 0.000000 5.333855 2.534651 2.519986 2.520065 0.000000 2.645628 1.547081 1.538648 2.949740 2.949734 0.000000 3.531435 1.547047 2.949569 1.538664 2.949708 2.513113 0.000000 4.394905 1.547113 2.949770 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4.473794 6.388707 4.503258 3.529006 5.759244 4.676852 6.532958 5.905112 4.234654 3.169211 4.247373 2.191079 4.138916 2.838707 1.105854 5.759825 4.452591 7.449364 3.727628 5.349505 3.870064 2.444476 6.450787 6.009914 5.590064 3.934540 7.159848 7.235946 6.665157 6.151413 5.052868 4.828461 2.528198 4.101094 5.094353 4.800600 3.097159 4.815357 4.384528 4.716048 2.698086 3.115179 3.879034 1.790493 1.794663 0.000000 0.7457215 0.2626993 0.2464453 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= 238 238 239 240 240 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13571 LenP2D= 43804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.27D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -719.600122435199 -719.712231059530 -0.112108624331 -720.089715134314 -0.377484074784 -720.098763103345 -0.009047969032 -720.103433241820 -0.004670138475 -720.103551973044 -0.000118731224 -720.103578227067 -0.000026254022 -720.103000498482 0.000577728585 -720.103002402755 -0.000001904273 -720.103002370159 0.000000032595 -720.103002599650 -0.000000229491 -720.103002602978 -0.000000003327 -720.103002603919 -0.000000000942 -720.103002603939 -0.000000000020 -720.103002603956 -0.000000000016 -720.103002604 15 7.174021104845e+02 -4.784114290022e+03 1.790335513128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45512690e-01 -1.57276705e-01 -1.53916338e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 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 0.019143605 0.007186244 0.007867900 0.006311471 0.004716925 0.001803683 -0.016183626 -0.010957869 0.002455084 -0.002223287 -0.002592628 0.003217217 0.002009382 0.000959165 -0.000281929 -0.029336869 0.023836494 0.001115140 -0.005589941 0.004399516 -0.000813103 -0.000519814 0.002690815 -0.000904190 -0.000742900 0.002401489 0.000078002 -0.004842383 0.004383957 0.001242917 -0.002912396 0.000439566 -0.001400271 -0.006296243 -0.003755314 -0.008843283 -0.000231319 -0.032696129 0.003237752 0.001784737 -0.026669442 -0.013229776 -0.004059702 0.018752105 -0.002693069 0.000368217 0.011508344 0.015700108 0.002964583 0.009235439 0.001011763 0.008284515 0.008444997 -0.009475896 0.002386250 0.005535484 0.004814950 -0.000916988 0.002500145 -0.007652413 -0.006632824 -0.004083586 0.002305415 0.016676523 -0.011479852 -0.002264924 0.003749550 -0.003265868 0.005607605 -0.000953043 -0.007438463 -0.004216953 0.008742089 0.002086491 -0.000040175 0.002339067 -0.002413478 0.007340615 -0.000272013 -0.006246251 -0.005400341 -0.006104747 0.005065932 -0.000500147 0.006984651 0.003908023 -0.002335814 0.001246942 -0.002498017 0.007468930 -0.007790610 0.004358418 0.000304085 -0.006254061 0.004723466 -0.000136726 -0.001466854 -0.006100536 -0.004958532 0.002185716 -0.000269047 0.008474852 -0.000567168 -0.004905448 -0.005890326 -0.000612353 0.009345307 -0.003450508 0.005763663 0.004750837 -0.000984310 0.000942474 0.000895897 0.006257642 -0.001248168 -0.006761567 -0.003777514 0.011664721 -0.010233364 0.000794985 -0.005505930 -0.004818695 -0.005496525 0.000516264 0.005764361 0.002317807 0.010802697 -0.003808974 0.001787417 -0.006007267 0.002584436 0.000589845 0.004812789 0.002573770 -0.003780530 0.000484080 -0.001551528 0.005712176 0.005013053 0.004437983 -0.000641632 -0.001490053 -0.005609848 -0.003293533 -0.006416479 0.000670297 0.000956531 0.032696129 0.007464806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.139953901276 -720.140000121452 -0.000046220176 -720.140692526756 -0.000692405304 -720.140694204208 -0.000001677452 -720.140694385753 -0.000000181544 -720.140694712374 -0.000000326621 -720.140694724942 -0.000000012568 -720.140694725614 -0.000000000672 -720.140694725666 -0.000000000052 -720.140694725665 0.000000000001 -720.140694726 10 7.160843232822e+02 -4.688926964023e+03 1.743497764203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -13.976628 -9.922192 -9.915082 -9.898606 -9.891358 -9.884659 -9.884388 -9.881961 -9.879032 -9.878818 -9.876033 -9.875066 -9.874785 -9.873716 -9.873552 -9.873294 -9.871722 -9.864721 -0.823255 -0.773952 -0.711905 -0.687486 -0.678275 -0.676287 -0.665423 -0.613159 -0.596889 -0.589826 -0.584184 -0.582304 -0.531215 -0.508012 -0.506156 -0.489531 -0.470432 -0.448367 -0.435803 -0.403530 -0.399458 -0.387639 -0.385273 -0.384922 -0.382644 -0.369282 -0.365387 -0.355958 -0.347851 -0.343110 -0.341330 -0.337468 -0.333295 -0.329367 -0.327903 -0.324376 -0.319052 -0.307137 -0.302057 -0.298594 -0.287877 -0.283386 -0.275692 -0.269705 -0.268758 -0.266057 -0.261128 -0.258628 -0.227861 -0.224887 -0.223390 -0.149486 0.071907 0.077745 0.083274 0.097897 0.104278 0.105548 0.110115 0.116038 0.119318 0.122231 0.125654 0.127953 0.132706 0.137195 0.139160 0.145380 0.146490 0.148570 0.150101 0.153477 0.158160 0.162014 0.167713 0.173037 0.176898 0.179881 0.181559 0.187961 0.193851 0.195368 0.200539 0.204274 0.206790 0.211936 0.214585 0.219791 0.222028 0.226747 0.227272 0.233316 0.237472 0.242469 0.247776 0.252880 0.255268 0.257223 0.268380 0.274323 0.285321 0.286418 0.288949 0.290095 0.295652 0.307704 0.314178 0.319141 0.327129 0.329634 0.336081 0.341619 0.352272 0.363332 0.364177 0.375244 0.381119 0.388582 0.403643 0.405389 0.415080 0.417732 0.423875 0.429154 0.434060 0.444926 0.448278 0.455588 0.466496 0.476733 0.482273 0.482613 0.497187 0.506415 0.516330 0.518288 0.528966 0.536067 0.549181 0.554277 0.557548 0.562216 0.579277 0.598881 0.628700 0.651059 0.689368 0.708092 0.737904 0.742998 0.748649 0.764915 0.792458 0.824107 0.835977 0.850362 0.868725 0.890070 0.899402 0.930734 0.944355 0.950728 0.957715 0.967171 0.991853 1.009632 1.017211 1.028888 1.035996 1.052371 1.053208 1.063225 1.073534 1.079507 1.084240 1.093574 1.100884 1.112525 1.116956 1.141160 1.154634 1.159831 1.162371 1.176973 1.188520 1.199409 1.204245 1.215971 1.230473 1.247748 1.262482 1.266462 1.290489 1.296722 1.309926 1.334920 1.352214 1.380698 1.389223 1.401812 1.428199 1.483242 1.505539 1.527572 1.553552 1.631204 22.460774 22.518902 22.577511 22.603134 22.613385 22.616643 22.639003 22.653914 22.656053 22.673697 22.695636 22.698821 22.702860 22.718798 22.724414 22.739486 22.753357 31.568373 22.049713 15.960905 15.959409 15.957065 15.959507 15.958819 15.958822 15.958829 15.956317 15.956097 15.956342 15.956245 15.957500 15.957497 15.956651 15.957509 15.956367 15.956347 1.675508 1.246734 1.358507 1.419345 1.387629 1.388649 1.417635 1.341730 1.388599 1.434759 1.420462 1.419035 1.389279 1.294041 1.323859 1.371407 1.311091 0.962422 1.005872 0.991704 1.200738 1.108008 0.997342 1.019368 1.061594 0.994709 1.059772 1.113986 1.071412 1.091821 1.077989 1.082820 1.087614 1.098095 1.091116 1.113101 1.149677 1.141352 1.211385 1.261899 1.265891 1.211830 1.314857 1.323239 1.285440 1.268618 1.303955 1.335312 1.420151 1.332065 1.345493 1.723306 1.082607 1.072839 1.066963 1.358053 1.110159 1.073339 1.065888 1.034865 1.067597 1.293588 1.121023 1.052374 1.071940 1.200292 1.178436 1.190505 1.029036 1.001745 1.054082 1.104087 1.150838 1.246321 1.364491 1.282957 1.204049 1.238702 1.296847 1.258737 1.225045 1.256158 1.263084 1.167340 1.216064 1.339162 1.281669 1.408812 1.258080 1.344412 1.389831 1.441966 1.465611 1.507985 1.413799 1.405793 1.622632 1.471042 1.474093 1.465436 1.551862 1.546693 1.401622 1.495416 1.514063 1.356387 1.223403 1.513965 1.511857 1.595756 1.324868 1.455675 1.686937 1.787326 2.022959 1.784201 1.882861 1.981878 1.840788 1.936992 1.956812 2.125312 2.028610 2.374262 2.096612 1.953273 2.169109 2.340742 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15942 0.83087 0.82574 0.79175 1.07570 1.03570 0.88756 0.25159 0.23457 0.02899 1.17437 0.81397 0.72052 0.50599 0.85471 0.85622 0.85708 -0.07504 -0.11691 -0.11603 1.17433 0.81411 0.71837 0.59592 0.85439 0.87843 0.87608 0.01941 0.08650 0.08845 1.17433 0.81411 0.71836 0.59903 0.85213 0.86121 0.89514 0.02564 0.04537 0.12984 1.17433 0.81412 0.71868 0.59715 0.88599 0.87026 0.85342 0.10337 0.06376 0.01773 1.17429 0.81409 0.71853 0.67629 0.89881 0.88219 0.87990 0.14332 0.16343 0.17845 1.17429 0.81408 0.71752 0.69242 0.88929 0.89537 0.87549 0.15422 0.19792 0.15742 1.17431 0.81410 0.71927 0.66797 0.86351 0.87805 0.91125 0.07326 0.17135 0.26635 1.17431 0.81418 0.72089 0.64750 0.91508 0.87905 0.85844 0.21990 0.16143 0.06128 1.17431 0.81419 0.72096 0.64684 0.88511 0.87853 0.88906 0.15209 0.11780 0.17087 1.17431 0.81419 0.72100 0.64638 0.88411 0.89306 0.87573 0.15571 0.15836 0.12836 1.17431 0.81401 0.71772 0.71146 0.86277 0.88405 0.90615 0.07508 0.17283 0.24863 1.17439 0.81403 0.72744 0.58834 0.86017 0.80999 0.90565 0.01507 0.00048 0.11751 1.17424 0.81427 0.72208 0.70931 0.90350 0.88726 0.91590 0.19958 0.18769 0.24302 1.17442 0.81415 0.73387 0.52586 0.84069 0.86990 0.85317 0.08617 0.05676 0.00636 1.17426 0.81430 0.73057 0.71148 0.93299 0.94204 0.80917 0.21939 0.23456 0.10261 1.17426 0.81427 0.72468 0.70056 0.92027 0.87079 0.91363 0.23817 0.15911 0.21330 1.17425 0.81427 0.72505 0.70159 0.92096 0.91678 0.86893 0.23507 0.23230 0.14552 0.51902 0.29256 0.51909 0.29025 0.51908 0.29122 0.51205 0.23745 0.51527 0.31455 0.51515 0.29039 0.51626 0.26665 0.51504 0.28728 0.51525 0.29325 0.51529 0.29371 0.51502 0.29266 0.51511 0.29568 0.51524 0.29191 0.51517 0.29111 0.51514 0.29592 0.51473 0.28977 0.51261 0.29773 0.52376 0.24162 0.51189 0.26793 0.51188 0.26738 0.51014 0.27481 0.51399 0.32021 0.51603 0.25380 0.51555 0.25266 0.51037 0.29658 0.50804 0.27200 0.51084 0.28515 0.51428 0.25913 0.51061 0.27698 0.51387 0.26480 0.50844 0.27082 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 N 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 -0.121894 0.525125 -0.105997 -0.115153 -0.098809 -0.529320 -0.568016 -0.539416 -0.452056 -0.449748 -0.451204 -0.567004 -0.013060 -0.756853 0.038648 -0.671363 -0.729032 -0.734727 0.188423 0.190661 0.189699 0.250506 0.170179 0.194469 0.217085 0.197681 0.191499 0.191003 0.192325 0.189208 0.192851 0.193716 0.188941 0.195509 0.189665 0.234624 0.220184 0.220740 0.215044 0.165802 0.230164 0.231796 0.193046 0.219966 0.204017 0.226592 0.212407 0.221336 0.220744 0.00000 3.44579466e-01 -1.47048931e-01 -3.79566872e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8758 -0.3738 -0.0965 0.9571 -112.5159 -114.7156 -113.0984 0.4395 -0.0306 -0.1145 0.9274 -1.2723 0.3449 0.4395 -0.0306 -0.1145 -14.9899 -1.5492 0.8575 -10.2330 6.5759 -3.2652 -4.2886 -3.8075 -3.3191 -1.3566 -4764.4975 -1352.2796 -969.3781 13.5365 25.7833 5.1837 25.1459 42.7142 19.8028 -1023.0365 -958.2520 -374.2897 -4.5566 10.0138 4.0781 0 -720.1406947 4.318E-9 2.988E-5 0.6895018,-0.945922,0.2564202,0.3267532,-0.022748,-0.0851451 C01 [X(C17H31N1)] 0.3445795 -0.1470489 -0.0379567 @ -0.000027142 -0.000041757 -0.000055267 0.000097955 0.000042457 0.000099886 -0.000025839 0.000015058 -0.000031352 -0.000003972 0.000026832 -0.000012239 -0.000006363 0.000033304 0.000006125 -0.000050274 -0.000042472 -0.000095153 -0.000008586 -0.000012343 -0.000021594 -0.000026577 -0.000009853 -0.000002848 -0.000002181 -0.000041652 -0.000006265 0.000016049 -0.000027253 -0.000016337 -0.000019532 -0.000018750 -0.000012750 0.000045322 0.000015516 -0.000098852 0.000054985 0.000070883 0.000087491 0.000000158 -0.000018069 0.000009050 0.000010939 0.000057222 -0.000037032 0.000011552 0.000040488 0.000124844 0.000049087 0.000053984 0.000033053 0.000011261 -0.000036071 -0.000006987 0.000001276 -0.000001743 -0.000021892 -0.000007036 -0.000015346 0.000000679 0.000002394 0.000004227 -0.000001142 -0.000025403 -0.000006936 0.000002434 -0.000000103 0.000002207 0.000018667 0.000021908 -0.000021446 0.000012167 -0.000017442 -0.000002354 0.000002810 0.000002213 -0.000004191 0.000018174 0.000004778 -0.000003046 0.000026134 -0.000008424 -0.000009795 -0.000013761 -0.000011304 -0.000016432 -0.000007626 -0.000008525 0.000000040 -0.000019647 0.000001169 0.000003213 -0.000008789 -0.000003250 -0.000020976 -0.000002115 0.000009569 -0.000012096 0.000009520 0.000045851 0.000022610 -0.000002284 -0.000012251 -0.000025645 0.000014338 -0.000019757 -0.000043541 -0.000004939 -0.000013333 0.000011760 0.000043023 0.000012872 0.000021155 0.000001372 0.000007462 0.000000097 0.000010930 -0.000025273 -0.000009952 0.000009891 -0.000001395 0.000030868 -0.000026774 0.000014363 -0.000009828 -0.000025153 -0.000012350 0.000017195 -0.000000915 -0.000017000 -0.000008114 -0.000017486 -0.000023564 0.000020634 0.000020423 -0.000005501 0.000007583 -0.000014600 -0.000032115 -0.000015208 0.000010674 -0.000001941 -0.000017273 0.000005476 -0.000004729 -0.000005190 -0.000003359 218.1885999999999 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000035984 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5299.inp" -scrdir="/scratch/" chk=000035984-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 000035984 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000467 0.000134 0.082144 0.024766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.342175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.2042213260 242 556 242 70 70 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.240628 0.000000 4.643361 2.562665 0.000000 4.907959 2.560450 2.535932 0.000000 5.760712 2.570242 2.533172 2.533992 0.000000 3.266951 1.560655 1.553011 2.971883 2.972086 0.000000 3.627599 1.557314 2.968272 1.552717 2.976366 2.527673 0.000000 4.714785 1.562736 2.962993 2.959516 1.550878 2.525611 2.525936 0.000000 4.908454 3.000773 1.553212 1.553440 2.970166 2.536358 2.532087 3.573323 0.000000 5.762034 3.010683 1.552698 2.973370 1.552496 2.539014 3.586896 2.534654 2.533433 0.000000 5.975381 3.006456 2.973717 1.552583 1.552677 3.585815 2.541010 2.527919 2.534692 2.536059 0.000000 2.561390 1.557676 3.961097 3.952532 3.917432 2.593738 2.581287 2.521803 4.453951 4.423872 4.413461 0.000000 1.502942 2.686030 4.812321 4.588978 5.226011 3.410033 3.085533 3.966422 5.031119 5.618975 5.426428 1.555165 0.000000 2.563564 3.998063 6.266136 6.019718 6.420133 4.805027 4.479132 5.000708 6.564353 6.933941 6.709293 2.542757 1.558344 0.000000 1.501236 4.534344 5.761223 5.745659 7.015445 4.554494 4.529161 6.055702 5.742399 7.013427 6.998949 3.907000 2.533069 3.174307 0.000000 1.482585 3.874160 4.991741 5.869910 6.243042 3.543252 4.693967 5.153519 5.639875 6.028381 6.771516 3.094371 2.491470 3.066833 2.467760 0.000000 2.503222 5.380728 5.970687 6.332154 7.686824 4.963054 5.384731 6.924765 5.963686 7.387010 7.680934 5.029885 3.875583 4.616686 1.548263 2.930526 0.000000 2.533028 4.738821 6.026217 5.368396 7.062816 5.036534 4.223685 6.230755 5.615702 7.252979 6.714880 4.322304 2.964975 3.686624 1.546329 3.851883 2.517251 0.000000 5.058871 3.519867 1.108723 3.500921 3.499153 2.185119 3.968219 3.966439 2.189379 2.189863 3.978376 4.769853 5.498036 6.940585 6.097453 5.200690 6.035469 6.502049 0.000000 5.472006 3.517744 3.501210 1.108787 3.499441 3.973617 2.185717 3.961853 2.190066 3.977146 2.189141 4.758528 5.161563 6.557201 6.074012 6.589493 6.639039 5.426240 4.348746 0.000000 6.746807 3.527391 3.499414 3.500087 1.108711 3.973132 3.978328 2.185894 3.975965 2.190069 2.190365 4.704649 6.109624 7.175143 8.041142 7.151295 8.754266 8.096351 4.348595 4.348488 0.000000 2.535495 2.185393 2.203023 3.374668 3.983342 1.105476 2.776798 3.489054 2.797976 3.509931 4.341143 2.831717 3.113707 4.561904 3.663549 2.894639 3.901947 4.233740 2.525036 4.194228 5.026841 0.000000 3.599281 2.194279 2.190993 3.978985 3.354751 1.111074 3.496874 2.768220 3.503305 2.776594 4.327744 2.807314 3.767761 4.945814 4.998029 3.422503 5.362756 5.733454 2.516150 5.025303 4.170100 1.787133 0.000000 4.137871 2.197831 3.985020 2.195573 3.382940 3.501518 1.110900 2.788262 3.502958 4.347283 2.797490 2.787444 3.238965 4.376677 4.939509 5.284765 6.004595 4.440326 5.027741 2.513355 4.202366 3.786589 4.355887 0.000000 3.008648 2.191113 3.348834 2.185404 3.979642 2.769438 1.107480 3.495085 2.764178 4.325362 3.501498 2.843851 2.777303 4.243068 3.645724 4.256095 4.436636 3.220603 4.162765 2.509230 5.026090 2.558268 3.786604 1.788347 0.000000 4.959870 2.197417 3.364867 3.975474 2.194474 2.779592 3.496293 1.110298 4.331202 2.789614 3.499595 2.733899 4.276150 5.128095 6.405267 5.083431 7.232480 6.812629 4.185500 5.020251 2.515613 3.781641 2.558220 3.797065 4.351060 0.000000 5.140186 2.198302 3.974309 3.350059 2.188901 3.497667 2.776099 1.110405 4.322300 3.501134 2.769207 2.735275 4.107258 4.926865 6.398512 5.710870 7.446613 6.415472 5.020996 4.167507 2.511447 4.345931 3.783516 2.576111 3.792606 1.785265 0.000000 5.994463 4.014196 2.196712 2.196321 3.363762 3.505753 3.502174 4.324409 1.109034 2.780409 2.782403 5.513583 6.136373 7.665912 6.773122 6.687102 6.884812 6.583969 2.525774 2.524986 4.188223 3.809864 4.356469 4.358457 3.775505 5.056699 5.045893 0.000000 4.481449 3.385090 2.195007 2.194815 3.980499 2.784336 2.777402 4.322579 1.108688 3.502272 3.502949 4.623730 4.861485 6.418994 5.084975 5.289689 5.130383 4.917260 2.519732 2.520571 5.028822 2.588347 3.797788 3.786666 2.547098 5.054673 5.046596 1.786725 0.000000 5.978827 3.400062 2.195084 3.984060 2.194999 2.788730 4.337452 2.787943 3.502939 1.109190 3.504727 4.573501 5.865000 7.055359 7.330688 5.981322 7.681283 7.772608 2.521370 5.030793 2.520079 3.797993 2.564334 5.073038 5.051959 2.582507 3.796925 3.791679 4.357132 0.000000 6.721481 4.022932 2.198079 3.369452 2.196173 3.508803 4.338397 3.503902 2.783464 1.109127 2.785758 5.489877 6.634308 7.989735 7.894626 7.022886 8.165628 8.045210 2.527416 4.190966 2.526825 4.367675 3.789142 5.072508 5.048685 3.801000 4.354082 2.569286 3.793837 1.785555 0.000000 6.908091 4.019948 3.371645 2.196042 2.197120 4.338968 3.508875 3.499393 2.784935 2.786983 1.108980 5.481483 6.469442 7.792443 7.881458 7.680084 8.436494 7.555669 4.194880 2.522963 2.527966 5.070199 5.055142 3.805664 4.351905 4.357421 3.781392 2.571881 3.794583 3.797402 2.576383 0.000000 6.328022 3.393110 3.983849 2.195886 2.194960 4.334992 2.792359 2.776844 3.504551 3.504618 1.109299 4.555571 5.544113 6.671041 7.306457 7.219119 8.161352 6.891454 5.031417 2.522412 2.520333 5.063230 5.050703 2.589275 3.799809 3.786649 2.554636 3.794428 4.358084 4.358064 3.796221 1.785292 0.000000 2.873971 2.182280 4.186590 4.737457 4.238819 2.740557 3.524160 2.818105 5.009024 4.541563 5.051219 1.110531 2.203174 2.816318 4.323320 2.835849 5.305942 5.048521 4.844028 5.648263 4.917830 3.048678 2.493888 3.832371 3.798427 2.573953 3.186725 6.035263 5.216631 4.419562 5.648520 6.072402 5.284683 0.000000 3.463936 2.166019 4.706971 4.283200 4.063984 3.508201 2.919763 2.580159 5.086292 4.903878 4.495601 1.111516 2.134292 2.619396 4.655988 4.049685 5.927779 4.865272 5.619710 5.005478 4.676681 3.876011 3.712255 2.699791 3.371697 2.830742 2.324605 6.090390 5.371825 5.071312 5.937687 5.599942 4.372344 1.765402 0.000000 2.094095 2.856648 4.955053 4.176859 5.250980 3.768818 2.664758 4.142711 4.832085 5.786341 5.133334 2.140506 1.103610 2.162371 2.655731 3.402939 4.047091 2.457228 5.727618 4.542366 6.161859 3.459659 4.379001 2.618872 2.213649 4.701329 4.140993 5.901852 4.612961 6.221134 6.717033 6.154238 5.142298 3.075848 2.442791 0.000000 2.792678 4.867222 7.003961 6.674050 7.354271 5.564201 5.142174 5.994863 7.176981 7.813991 7.517060 3.519695 2.216659 1.105865 2.844753 3.358401 4.290485 3.299222 7.617709 7.093098 8.162054 5.139536 5.771197 5.037577 4.702300 6.181997 5.929111 8.277594 6.881880 7.986106 8.843818 8.578324 7.479715 3.832257 3.655103 2.551587 0.000000 2.918904 4.326927 6.482625 6.612119 6.670168 4.953818 5.121417 5.194988 7.019102 7.074504 7.190514 2.800027 2.215832 1.106065 3.701280 2.858313 4.960604 4.532310 7.070637 7.274509 7.360524 4.770785 4.844330 5.127694 4.976081 5.083318 5.211371 8.117745 6.926247 7.022145 8.166951 8.269246 7.221168 2.619136 2.951463 3.095482 1.789777 0.000000 3.505542 4.214104 6.677460 6.127751 6.417001 5.299977 4.590960 4.965506 6.901919 7.160373 6.647700 2.788398 2.203975 1.105859 4.105307 4.103224 5.604560 4.313461 7.470508 6.614555 7.064802 5.229754 5.479974 4.228879 4.531553 5.141863 4.647965 7.973074 6.876675 7.316605 8.201678 7.750898 6.431104 3.182616 2.397564 2.469973 1.785433 1.785144 0.000000 2.163636 5.283824 6.729508 6.712740 7.832209 5.417481 5.391975 6.731587 6.796903 7.905034 7.888802 4.373846 2.896831 2.949074 1.123347 2.734418 2.163851 2.170187 7.077826 7.052223 8.810380 4.595959 5.725078 5.664721 4.584280 6.987915 6.981569 7.847835 6.186344 8.141674 8.838456 8.823596 8.114111 4.670990 4.990977 3.140184 2.302569 3.376058 3.904608 0.000000 2.126575 3.416190 4.592875 5.677706 5.610926 3.095936 4.547162 4.465477 5.476519 5.408566 6.353572 2.631961 2.612236 3.185477 3.420084 1.101456 3.967042 4.652828 4.849911 6.530085 6.427588 2.777662 2.704980 5.134353 4.369651 4.214940 5.066792 6.506493 5.338607 5.218010 6.449099 7.272082 6.806044 2.041121 3.575227 3.639814 3.783673 2.774066 4.071107 3.705208 0.000000 2.134786 4.385267 4.929211 6.116062 6.572077 3.666967 5.145267 5.681119 5.607930 6.103277 7.094890 3.929345 3.419085 4.141676 2.803983 1.103190 2.647347 4.217550 4.905686 6.823777 7.514387 2.860298 3.522759 5.892539 4.632371 5.607159 6.380033 6.576701 5.147435 6.039345 7.010071 7.901633 7.678419 3.660155 4.966686 4.200721 4.339115 3.950270 5.183166 3.215385 1.771423 0.000000 2.184100 4.799687 6.094670 6.875640 7.210795 4.620238 5.604773 6.012182 6.731833 7.074769 7.755556 3.766006 2.966550 2.970017 2.717293 1.117972 3.228913 4.180719 6.304835 7.559230 8.074373 4.008253 4.425444 6.064832 5.144142 5.872741 6.458070 7.789460 6.362505 6.972983 8.092193 8.702840 8.121853 3.428396 4.552556 3.895872 3.033531 2.555028 4.047236 2.507056 1.795500 1.795087 0.000000 2.722971 5.035516 5.212722 5.669725 7.128340 4.424388 4.945970 6.564625 5.121088 6.701088 7.061636 5.012885 4.096565 5.137782 2.189242 3.239350 1.105870 2.823264 5.193656 5.960163 8.218341 3.324669 4.931736 5.705071 3.996805 6.935665 7.182434 5.968224 4.216216 7.064208 7.387046 7.720592 7.643719 5.340325 5.977231 4.184801 4.993262 5.515169 6.071728 3.090845 4.116864 2.777536 3.840003 0.000000 3.457844 6.327812 6.908990 7.065696 8.618864 5.981921 6.154907 7.886393 6.739476 8.354134 8.483110 5.967097 4.695626 5.296332 2.186220 3.961772 1.105211 2.682587 6.965783 7.232212 9.699329 4.915781 6.441894 6.696625 5.130776 8.255942 8.349319 7.607995 5.825185 8.709026 9.088617 9.209017 8.920406 6.315237 6.791741 4.706796 4.778544 5.721464 6.234011 2.522171 5.025906 3.699766 4.093618 1.794652 0.000000 2.835015 5.782378 6.286335 7.005599 8.080549 5.207901 6.048417 7.265697 6.521236 7.665306 8.264162 5.330345 4.281409 4.860203 2.219958 2.668882 1.103233 3.497910 6.232558 7.434001 9.113865 4.174122 5.388175 6.715981 5.202846 7.413410 7.855843 7.439888 5.751170 7.809625 8.474456 9.028020 8.796449 5.379807 6.277599 4.695829 4.565456 4.961807 5.928394 2.496536 3.711805 2.150814 2.784233 1.791629 1.779106 0.000000 3.471515 5.817351 6.935411 6.256422 8.090783 6.024594 5.224629 7.315900 6.431817 8.227484 7.662516 5.420024 4.026493 4.572144 2.177523 4.637977 2.658376 1.104941 7.328118 6.194040 9.137157 5.149860 6.722281 5.426478 4.179537 7.907703 7.499604 7.331380 5.625871 8.770394 8.969588 8.445765 7.841390 6.112567 5.949309 3.529329 3.987172 5.387815 5.194782 2.532629 5.545793 4.868142 4.835341 3.064599 2.348124 3.661239 0.000000 2.906239 4.745536 6.414988 5.466044 7.061228 5.366429 4.185124 6.116116 5.995367 7.478764 6.680759 4.148836 2.771457 3.212371 2.224839 4.262024 3.499549 1.103770 7.035907 5.494598 8.027093 4.736723 6.051440 4.124204 3.336056 6.725608 6.110703 6.984579 5.449595 8.004337 8.310539 7.588458 6.681769 4.964557 4.448186 2.055571 2.792531 4.207702 3.608904 2.501203 4.930919 4.852595 4.486968 3.874649 3.671861 4.379328 1.777317 0.000000 2.746342 4.277848 5.273555 4.473794 6.388707 4.503258 3.529006 5.759244 4.676851 6.532958 5.905112 4.234654 3.169211 4.247373 2.191079 4.138916 2.838707 1.105854 5.759824 4.452590 7.449364 3.727627 5.349505 3.870064 2.444475 6.450787 6.009914 5.590064 3.934540 7.159847 7.235946 6.665158 6.151413 5.052868 4.828460 2.528198 4.101094 5.094353 4.800599 3.097159 4.815357 4.384528 4.716048 2.698085 3.115179 3.879034 1.790493 1.794663 0.000000 C17H31N 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 0 218.1885999999999 AuxInfo=1/0/N:17,18,14,16,9,10,11,12,6,7,8,15,13,3,4,5,2,1/E:(1,2)(5,6,7)(9,10,11)(14,15,16)/rA:49NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s1;s15;s15;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7457216 0.2626994 0.2464453 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= 14535 NPrTT= 71347 LenC2= 13571 LenP2D= 43804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.27D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 240 240 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -719.676437700870 -719.785822305410 -0.109384604540 -720.129538796200 -0.343716490791 -720.135953523722 -0.006414727521 -720.140550560327 -0.004597036605 -720.140630577655 -0.000080017328 -720.140657499846 -0.000026922192 -720.140400801564 0.000256698283 -720.140401882010 -0.000001080447 -720.140401858838 0.000000023172 -720.140402011478 -0.000000152640 -720.140402013536 -0.000000002058 -720.140402013979 -0.000000000443 -720.140402014011 -0.000000000032 -720.140402014017 -0.000000000006 -720.140402014 15 7.160856782832e+02 -4.688928367124e+03 1.743498065501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654894. IVT= 197656 IEndB= 197656 NGot= 939524096 MDV= 507043535 LenX= 507043535 LenY= 506984530 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= 29403 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471262. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D+02 1.82D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.37D+00 3.33D-01. 147 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.74D-02 9.21D-03. 147 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.37D-06 1.17D-04. 59 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.90D-11 5.93D-07. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.20D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 650 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.074 1.251 172.971 0.139 -0.803 164.353 291.277 3.507 286.324 -0.052 -0.462 284.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5379.300S Fri May 5 08:44:34 2017 -13.97661 -9.92219 -9.91508 -9.89860 -9.89135 -9.88465 -9.88437 -9.88194 -9.87903 -9.87880 -9.87602 -9.87507 -9.87477 -9.87370 -9.87355 -9.87328 -9.87171 -9.86471 -0.82325 -0.77393 -0.71190 -0.68749 -0.67827 -0.67629 -0.66542 -0.61316 -0.59689 -0.58982 -0.58419 -0.58230 -0.53122 -0.50801 -0.50616 -0.48953 -0.47043 -0.44834 -0.43580 -0.40352 -0.39946 -0.38763 -0.38526 -0.38492 -0.38264 -0.36928 -0.36538 -0.35596 -0.34785 -0.34311 -0.34133 -0.33747 -0.33329 -0.32937 -0.32790 -0.32438 -0.31906 -0.30714 -0.30206 -0.29859 -0.28788 -0.28339 -0.27569 -0.26971 -0.26876 -0.26606 -0.26113 -0.25863 -0.22786 -0.22489 -0.22339 -0.14948 0.07192 0.07776 0.08328 0.09791 0.10429 0.10555 0.11012 0.11604 0.11933 0.12223 0.12566 0.12796 0.13272 0.13720 0.13916 0.14538 0.14650 0.14858 0.15011 0.15348 0.15816 0.16202 0.16771 0.17304 0.17691 0.17988 0.18156 0.18797 0.19385 0.19537 0.20054 0.20428 0.20679 0.21194 0.21459 0.21980 0.22203 0.22674 0.22727 0.23332 0.23747 0.24247 0.24778 0.25288 0.25527 0.25722 0.26839 0.27433 0.28532 0.28642 0.28895 0.29009 0.29566 0.30771 0.31418 0.31914 0.32714 0.32964 0.33608 0.34162 0.35227 0.36334 0.36418 0.37525 0.38113 0.38858 0.40365 0.40540 0.41508 0.41774 0.42388 0.42917 0.43407 0.44495 0.44829 0.45559 0.46651 0.47673 0.48228 0.48262 0.49720 0.50644 0.51633 0.51830 0.52899 0.53610 0.54917 0.55432 0.55756 0.56223 0.57929 0.59889 0.62873 0.65116 0.68938 0.70812 0.73793 0.74307 0.74868 0.76491 0.79245 0.82419 0.83599 0.85039 0.86877 0.89010 0.89944 0.93077 0.94437 0.95075 0.95776 0.96718 0.99188 1.00964 1.01724 1.02890 1.03601 1.05237 1.05322 1.06325 1.07357 1.07952 1.08425 1.09356 1.10089 1.11254 1.11696 1.14118 1.15465 1.15983 1.16237 1.17698 1.18852 1.19944 1.20425 1.21598 1.23048 1.24776 1.26250 1.26647 1.29052 1.29674 1.30993 1.33492 1.35221 1.38073 1.38924 1.40181 1.42821 1.48325 1.50553 1.52757 1.55351 1.63120 22.46078 22.51891 22.57751 22.60314 22.61339 22.61665 22.63900 22.65392 22.65605 22.67370 22.69564 22.69883 22.70287 22.71880 22.72442 22.73949 22.75337 31.56839 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 N 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 -0.121869 0.525580 -0.105048 -0.114958 -0.099204 -0.529970 -0.568127 -0.539303 -0.452635 -0.449906 -0.450802 -0.567018 -0.013037 -0.756900 0.038665 -0.671229 -0.728894 -0.734837 0.188328 0.190662 0.189787 0.250526 0.170169 0.194419 0.217062 0.197640 0.191561 0.191049 0.192390 0.189180 0.192838 0.193584 0.188845 0.195516 0.189702 0.234665 0.220161 0.220735 0.215052 0.165799 0.230108 0.231734 0.193001 0.219921 0.203980 0.226534 0.212418 0.221359 0.220771 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 N C C C C C C C C C C C C C C C C C -0.121869 0.525580 0.083280 0.075704 0.090583 -0.109276 -0.156647 -0.150103 -0.069195 -0.067888 -0.068373 -0.181801 0.221628 -0.100952 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