Gaussian 09 GINC-KIMIK2029 CBGUSER 000210733 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:18,16,8,20,19,6,7,17,15,4,5,12,13,10,11,14,9,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:48NNCCCCCCC3CCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1;s1;s2s10;s2s11;s9;s9;s2;s14;s14;s15;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14798.inp" -scrdir="/scratch/" chk=000210733.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 000210733 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 3 10 11 12 13 16 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 14 15 12 31 32 13 33 34 35 36 37 38 17 18 19 39 40 41 42 20 43 44 45 46 20 47 48 1.5169 1.5005 1.4993 1.5006 1.5005 1.4937 1.556 1.5613 1.54 1.5302 1.1089 1.1119 1.5342 1.1058 1.109 1.533 1.1055 1.1086 1.5324 1.1103 1.1067 1.1057 1.1065 1.4181 1.4025 1.5426 1.1119 1.1116 1.542 1.1127 1.1134 1.1114 1.1107 1.1104 1.1114 1.4062 1.4953 1.3976 1.0923 1.0997 1.1017 1.1019 1.3948 1.0887 1.105 1.0943 1.1039 1.3944 1.087 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 14 1 1 1 12 12 31 1 1 1 13 13 33 2 2 2 10 10 35 2 2 2 11 11 37 9 9 17 9 9 19 2 2 2 40 40 41 14 14 20 14 14 14 44 44 45 15 15 20 17 17 19 1 1 1 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 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 11 11 13 16 16 4 5 9 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 17 18 18 19 39 39 40 41 42 41 42 42 20 43 43 44 45 46 45 46 46 20 47 47 19 48 48 113.0948 114.4837 108.6762 109.5976 110.3735 110.3673 108.4682 110.0602 106.5524 108.1415 109.3074 114.1827 111.9134 109.731 109.9202 109.6364 110.0913 105.3401 114.9859 109.8124 108.378 109.5656 108.2313 105.4135 110.5844 109.8992 109.8694 110.26 109.9903 106.1431 112.4764 109.7638 109.2631 109.3696 109.8876 105.866 110.4093 110.2018 109.9917 110.0103 110.058 106.083 122.2562 120.0634 117.6804 109.2341 112.6706 109.0646 109.4497 109.012 107.3369 109.0432 108.9399 112.7145 109.3217 109.5506 107.2124 109.5665 112.9544 108.0808 109.6755 109.1465 107.3226 109.3008 108.1418 112.9695 109.2474 109.6712 107.4292 119.8274 123.4311 116.734 122.1937 120.3571 117.4469 115.1078 108.9352 108.8919 108.375 108.3366 106.8893 121.3022 119.4193 119.2783 111.4193 113.2782 110.4295 107.7217 105.6631 107.9743 119.732 119.913 120.355 119.2581 120.2404 120.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 15 15 3 3 14 14 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 9 9 18 18 9 9 9 17 17 17 9 9 39 39 14 14 43 43 15 15 47 47 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 9 4 5 9 12 31 32 12 31 32 13 33 34 13 33 34 10 35 36 10 35 36 11 37 38 11 37 38 40 41 42 40 41 42 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 14 15 14 15 14 15 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 17 18 17 18 19 39 19 39 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 20 43 20 43 44 45 46 44 45 46 20 47 20 47 19 48 19 48 17 48 17 48 176.5856 -65.2874 59.0099 -58.1953 59.9317 -175.771 -170.2902 67.8438 -51.2366 61.4136 -60.4524 -179.5328 170.5913 51.3486 -67.5201 -61.899 178.8584 59.9897 59.1736 -63.4141 178.0032 -179.0697 58.3426 -60.2402 -59.609 -178.4447 62.7904 178.6306 59.7949 -58.9699 -60.6477 177.4276 61.1938 60.6527 -61.272 -177.5058 174.5348 52.5907 -62.8079 55.1958 -66.7484 177.8531 -69.663 168.3929 52.9943 -168.4578 67.4451 -47.2242 -50.1295 -174.2265 71.1041 71.7771 -52.3199 -166.9893 54.2408 -125.7064 -62.7785 117.2743 175.9577 -3.9896 -61.2723 176.7675 60.3297 60.726 -61.2342 -177.6719 176.1677 54.2075 -62.2303 50.3172 -71.6916 172.6314 174.5444 52.5356 -63.1414 -70.9963 166.9949 51.3179 58.2934 -179.9741 -63.3596 -179.9587 -58.2261 58.3883 -63.2373 58.4952 175.1097 -52.6052 -174.4509 69.0085 69.6267 -52.2189 -168.7595 -174.566 63.5884 -52.9522 179.1473 -1.8788 -0.9043 178.0696 -179.218 0.2112 0.8324 -179.7384 -60.1401 64.377 -178.3086 63.6488 -171.8341 -54.5197 -179.2263 -54.7092 62.6052 61.0915 179.2379 -63.2623 -179.9035 -61.7572 55.7426 -62.6924 55.454 172.9538 0.4204 -179.733 -178.6208 1.2258 52.0466 173.696 -65.0567 -128.9501 -7.3007 113.9466 -0.2494 179.7567 -179.6944 0.3117 0.181 -179.9383 -179.6658 0.2149 -0.2707 179.849 179.7231 -0.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14397 LenP2D= 46248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00453 0.00459 0.00491 0.00522 0.00574 0.00630 0.00713 0.00784 0.01171 0.01305 0.01600 0.01690 0.01983 0.02033 0.02082 0.02088 0.02096 0.02141 0.02143 0.02165 0.02490 0.02545 0.03294 0.03748 0.04085 0.04154 0.04246 0.04482 0.04702 0.04774 0.04797 0.05010 0.05281 0.05384 0.05439 0.05637 0.05799 0.06081 0.06113 0.06354 0.06840 0.06931 0.07197 0.07239 0.07545 0.07673 0.07917 0.07925 0.08008 0.08211 0.08361 0.08550 0.08689 0.08769 0.08850 0.08889 0.08930 0.09011 0.09355 0.10180 0.11996 0.12329 0.12649 0.13815 0.14511 0.15258 0.15715 0.15933 0.15989 0.15998 0.15999 0.16001 0.16007 0.16047 0.16307 0.16452 0.16760 0.17255 0.18059 0.20682 0.21648 0.21995 0.22532 0.23316 0.24393 0.25567 0.26176 0.26972 0.27247 0.27848 0.28037 0.28483 0.28596 0.29044 0.30021 0.30115 0.30993 0.31327 0.32078 0.32206 0.32269 0.32366 0.32421 0.32452 0.32524 0.32539 0.32556 0.32601 0.32663 0.32720 0.32755 0.32840 0.32958 0.32976 0.33037 0.33078 0.33099 0.33127 0.33307 0.33479 0.33506 0.33564 0.33605 0.33900 0.34411 0.34908 0.35013 0.35124 0.35366 0.37483 0.40469 0.43555 0.45475 0.45803 0.46256 0.47098 0.59158 RFO step: Lambda=-1.51451009D-07. 1 2 0.00094327 0.00000042 0.00000023 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.09472 2.09223 2.09802 2.71774 2.68652 2.90617 2.11124 2.08386 2.91279 2.08276 2.11284 2.11857 2.09155 2.09215 2.11999 2.68557 2.88105 2.66581 2.06401 2.11740 2.08849 2.08831 2.66432 2.07407 2.09338 2.08819 2.08245 2.66344 2.07090 2.07085 2.00105 2.06205 1.90426 1.92500 1.96584 1.96434 1.91911 1.93109 1.85938 1.85057 1.92059 1.98364 1.96934 1.90053 1.92836 1.86297 1.93389 1.86427 2.02461 1.93277 1.85377 1.91748 1.87813 1.84670 1.92345 1.90620 1.92387 1.92412 1.91891 1.86649 1.96133 1.92882 1.90024 1.88838 1.92214 1.86031 1.92490 1.93415 1.90223 1.92011 1.91531 1.86614 2.14144 2.09246 2.04872 1.92271 1.95308 1.90629 1.88455 1.90630 1.89012 1.91774 1.92330 1.96339 1.88441 1.88454 1.88830 1.92626 1.94709 1.89646 1.89687 1.91096 1.88556 1.93521 1.89688 1.94576 1.90689 1.89318 1.88500 2.07453 2.17778 2.03053 2.14635 2.08477 2.05191 1.97854 1.91532 1.91362 1.88433 1.88372 1.88582 2.14071 2.06036 2.08205 1.94829 1.91881 1.93268 1.86399 1.89633 1.90192 2.08425 2.09274 2.10618 2.07088 2.10168 2.11044 3.10334 -1.14145 1.02261 -0.89623 1.14216 -2.97696 -2.88028 1.30620 -0.78648 1.04507 -1.05164 3.13887 2.92112 0.84677 -1.26198 -1.03537 -3.10972 1.06472 0.99347 -1.11726 3.08902 -3.07897 1.09349 -0.98342 -0.99212 -3.08837 1.11915 3.07948 0.98324 -1.09244 -1.09545 3.07950 1.01079 1.09410 -1.01413 -3.08284 3.07761 1.01250 -1.02983 0.98947 -1.07564 -3.11797 -1.16268 3.05539 1.01306 -2.96904 1.11361 -0.88344 -0.88876 -3.08930 1.19684 1.22317 -0.97736 -2.97441 1.06815 -2.03629 -1.01162 2.16713 -3.08385 0.09490 -1.09699 3.07000 1.02420 0.98994 -1.12626 3.11113 3.01348 0.89728 -1.14852 0.88235 -1.22898 3.01658 3.09058 0.97926 -1.05837 -1.18995 2.98190 0.94428 1.00385 3.13436 -1.09983 3.10932 -1.04335 1.00564 -1.12029 1.01023 3.05922 -0.89700 -3.03578 1.19882 1.23739 -0.90139 -2.94998 -3.01878 1.12562 -0.92297 3.13747 -0.03365 -0.04039 3.07167 -3.13675 0.02456 0.04005 -3.08182 -1.02740 1.11302 -3.11420 1.11020 -3.03257 -0.97660 -3.12120 -0.98078 1.07519 1.01851 3.10878 -1.12353 3.11661 -1.07630 0.97457 -1.12870 0.96157 3.01244 0.01093 3.14036 -3.10360 0.02583 1.57017 -2.64774 -0.54509 -1.60028 0.46500 2.56764 -0.00819 3.13984 3.11403 -0.02112 0.02155 -3.14030 -3.10773 0.01360 -0.02291 3.13905 3.11219 -0.00903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.003836 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.434595e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 3 10 11 12 13 16 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 14 15 12 31 32 13 33 34 35 36 37 38 17 18 19 39 40 41 42 20 43 44 45 46 20 47 48 1.5231 1.487 1.4839 1.4813 1.4798 1.4742 1.5651 1.5735 1.5631 1.5458 1.1075 1.0999 1.5536 1.1067 1.1089 1.5449 1.1075 1.1078 1.5456 1.1057 1.1085 1.1071 1.1102 1.4382 1.4217 1.5378 1.1172 1.1027 1.5414 1.1021 1.1181 1.1211 1.1068 1.1071 1.1219 1.4212 1.5247 1.4107 1.0922 1.1205 1.1052 1.1051 1.4099 1.0976 1.1078 1.105 1.102 1.4094 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 14 1 1 1 12 12 31 1 1 1 13 13 33 2 2 2 10 10 35 2 2 2 11 11 37 9 9 17 9 9 19 2 2 2 40 40 41 14 14 20 14 14 14 44 44 45 15 15 20 17 17 19 1 1 1 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 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 11 11 13 16 16 4 5 9 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 17 18 18 19 39 39 40 41 42 41 42 42 20 43 43 44 45 46 45 46 46 20 47 47 19 48 48 114.6322 118.1304 109.0963 110.2866 112.6302 112.5451 109.9492 110.624 106.5301 106.0353 110.0575 113.6636 112.8372 108.89 110.4788 106.729 110.8134 106.8247 115.9894 110.7465 106.2064 109.8663 107.6129 105.8148 110.2035 109.2119 110.2324 110.2457 109.9444 106.9465 112.3808 110.5109 108.8733 108.1885 110.1344 106.5918 110.2854 110.8253 108.9823 110.0142 109.7407 106.9246 122.6913 119.8887 117.3871 110.1594 111.9006 109.2107 107.9793 109.2314 108.3039 109.869 110.1863 112.4885 107.9739 107.9844 108.2049 110.3644 111.5519 108.6593 108.6862 109.4933 108.0388 110.8863 108.6815 111.4763 109.2592 108.4681 108.0048 118.8554 124.7756 116.3489 122.9771 119.4459 117.5678 113.3541 109.7403 109.6415 107.9645 107.9304 108.0567 122.6581 118.0468 119.2915 111.6249 109.9345 110.7212 106.7982 108.6643 108.9837 119.4172 119.9034 120.6784 118.6514 120.4175 120.9207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 15 15 3 3 14 14 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 9 9 18 18 9 9 9 17 17 17 9 9 39 39 14 14 43 43 15 15 47 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 9 4 5 9 12 31 32 12 31 32 13 33 34 13 33 34 10 35 36 10 35 36 11 37 38 11 37 38 40 41 42 40 41 42 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 14 15 14 15 14 15 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 17 18 17 18 19 39 19 39 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 20 43 20 43 44 45 46 44 45 46 20 47 20 47 19 48 19 48 17 48 17 177.7936 -65.4249 58.5641 -51.4191 65.3625 -170.6485 -165.0549 74.814 -45.0883 59.903 -60.2281 179.8696 167.408 48.5623 -72.2655 -59.3377 -178.1835 60.9887 56.9206 -64.0125 176.9893 -176.4269 62.64 -56.3582 -56.8429 -176.9553 64.12 176.4571 56.3447 -62.58 -62.7599 176.4514 57.9143 62.6751 -58.1135 -176.6506 176.3184 58.0105 -59.0127 56.7007 -61.6071 -178.6304 -66.6331 175.0591 58.0358 -170.1086 63.8098 -50.6202 -50.9338 -177.0153 68.5546 70.1008 -55.9808 -170.4108 61.227 -116.6326 -57.9318 124.2085 -176.6862 5.4542 -62.8451 175.9086 58.689 56.7186 -64.5277 178.2527 172.6689 51.4227 -65.7969 50.5677 -70.3942 172.8563 177.0926 56.1307 -60.6188 -68.1526 170.8855 54.136 57.5064 179.5782 -63.0209 178.1341 -59.7941 57.6068 -64.1988 57.873 175.2739 -51.3995 -173.9487 68.6718 70.887 -51.6623 -169.0418 -172.9713 64.4795 -52.9 179.7779 -1.9169 -2.312 175.9933 -179.7328 1.395 2.2958 -176.5764 -58.8842 63.7436 -178.4496 63.5872 -173.7851 -55.9783 -178.8382 -56.2105 61.5963 58.3655 178.1331 -64.358 178.5627 -61.6696 55.8393 -64.6533 55.1143 172.6233 0.6235 179.9259 -177.8231 1.4793 89.9656 -151.7093 -31.2344 -91.6908 26.6343 147.1092 -0.4736 179.8879 178.4185 -1.22 1.2339 -179.9314 -178.0602 0.7746 -1.3085 179.8628 178.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 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6.548593 6.771848 7.254130 8.150392 7.340730 3.086610 2.467954 4.115983 4.014512 0.000000 3.435631 2.113856 4.683710 5.946330 5.204977 7.256710 6.708071 7.605494 4.859051 2.173907 3.867447 1.106790 3.383613 5.136488 5.332370 2.672645 5.853253 5.265304 6.035435 6.289686 6.129196 6.037331 4.736944 5.288675 8.107716 7.389796 6.945211 7.201060 8.620047 7.789297 2.459418 2.508746 4.906041 4.094051 1.802904 0.000000 3.430403 2.113097 4.727612 4.985980 5.264612 6.455829 6.637769 6.821694 5.880359 3.855596 2.174224 3.384397 1.107109 6.210326 6.961303 2.670119 7.504596 5.606923 8.136820 8.387555 4.432437 5.008114 5.550382 4.640464 6.868652 7.142697 7.403683 7.080625 7.919207 6.445285 4.063248 4.901000 2.489749 2.454026 3.758746 4.208493 0.000000 2.749510 2.159691 4.103654 4.352455 5.129829 5.896351 6.497220 6.623185 4.907236 3.310397 2.174870 2.744861 1.121895 4.876152 6.130565 2.768686 6.094435 4.053294 7.137891 7.131896 4.147788 4.050055 5.459037 4.852556 6.305354 6.380816 7.066428 7.183656 7.704437 6.494528 3.994790 4.120922 2.445836 3.087740 2.583313 3.757412 1.803377 0.000000 3.774472 6.130970 2.767296 3.949064 2.464542 3.995332 2.675644 3.892867 2.177336 3.693953 4.991530 5.162779 6.162690 3.438817 1.092234 7.502794 3.869950 4.788384 2.146915 3.409599 4.690214 4.602526 2.074759 3.537774 5.086157 3.606853 2.065417 3.302071 4.413774 4.718772 3.697091 3.108051 5.442227 5.039506 5.484401 5.494145 7.056352 6.491809 0.000000 4.576147 2.176824 6.086433 6.745496 6.941032 8.276968 8.455130 8.895872 6.584188 4.229546 4.233491 2.798605 2.795470 6.470782 7.544263 1.120529 7.380377 5.815969 8.336575 8.274664 6.636246 6.490763 6.894455 6.709678 8.815147 8.628658 8.920104 9.035663 9.987314 8.824975 4.744098 4.902708 4.882167 4.756803 2.644695 3.106503 3.102878 2.638799 7.877620 0.000000 4.900663 2.120211 6.391572 7.019703 6.906418 8.525378 8.416951 8.882881 7.223288 4.595421 4.105632 3.410977 2.698095 7.423935 8.126334 1.105168 8.492078 6.886323 9.111577 9.291313 6.659739 6.983430 6.851081 6.418068 9.061196 9.054544 9.049200 8.808919 9.988853 8.622453 4.730833 5.508744 4.760575 4.246716 3.788734 3.668984 2.434516 3.116538 8.238789 1.800244 0.000000 4.900669 2.118895 6.376431 7.329156 6.886387 8.793490 8.439859 9.148464 6.891386 4.098405 4.603592 2.697453 3.407961 7.064446 7.583205 1.105078 7.918711 6.768342 8.386755 8.556257 7.207666 7.319377 6.585812 6.627208 9.484974 9.136916 8.892493 8.849900 10.231560 9.080961 4.234250 4.774716 5.499494 4.753266 3.116831 2.434300 3.667051 3.783493 7.715484 1.799781 1.788769 0.000000 5.120163 7.062736 4.796420 5.187203 6.070469 5.589027 6.558102 6.759360 3.448055 5.344501 6.454020 5.877858 6.910851 2.165933 3.875910 7.923457 1.097566 2.644184 3.419256 2.169501 6.209971 4.668568 6.220929 6.924855 6.113739 4.854221 6.088040 7.600316 7.277686 7.570993 6.282218 4.584767 6.630930 7.286987 5.192725 6.369519 7.965330 6.404942 4.967146 7.579540 8.856539 8.287121 0.000000 3.800487 5.978209 3.535591 3.082043 5.046653 3.793891 5.595261 5.248589 3.167743 4.817162 4.648149 5.355953 5.209277 2.190120 4.422563 6.926610 3.054871 1.107768 4.915875 4.358833 3.879400 2.120581 5.676155 5.538556 3.973665 3.578436 5.609302 6.681787 5.938152 5.731933 5.774599 4.671051 4.368845 5.629776 4.749264 6.276312 6.058380 4.573964 5.296507 6.595467 7.582516 7.655141 3.088267 0.000000 3.973133 5.551633 4.162129 4.309724 5.703160 5.226412 6.525976 6.535072 3.470382 4.500578 4.984670 4.681305 5.154927 2.166699 4.569400 6.280119 2.597669 1.105041 4.796154 3.986747 5.086731 3.504472 6.042346 6.249520 5.610268 4.915546 6.441528 7.580485 7.291435 7.058832 5.586848 4.176920 5.044611 6.001605 3.826140 5.430009 6.127964 4.427085 5.545530 5.799630 7.102655 6.854432 2.314465 1.776462 0.000000 2.390713 4.203893 2.817492 2.941507 4.370977 4.209904 5.377436 5.380064 2.802703 3.286702 3.228715 3.609722 3.560277 2.174401 4.167854 5.148955 3.371592 1.102014 4.906649 4.593431 3.516043 2.241158 4.830768 4.708501 4.663122 4.249735 5.562847 6.367862 6.294335 5.710175 4.314524 3.351341 3.251343 4.272278 3.022450 4.577805 4.510090 2.960754 4.910612 4.877992 5.845173 5.865138 3.628490 1.795254 1.796616 0.000000 5.621832 7.786562 4.759750 5.774877 4.882706 5.646680 4.887464 5.846011 3.471075 5.335337 7.030514 6.526175 7.979534 3.948639 2.175436 8.984963 3.427026 5.467591 1.095889 2.182588 6.723113 6.107754 4.486758 5.971928 6.600432 4.848636 3.966673 5.507431 6.098463 6.836308 5.567491 4.377347 7.488194 7.266599 6.562132 6.658872 8.991409 8.093337 2.462686 9.173261 9.883809 9.063698 4.336397 5.997659 5.864264 5.981311 0.000000 6.161850 8.207223 5.535041 6.265486 6.298246 6.301564 6.496386 7.054493 3.972784 6.029590 7.635612 6.855392 8.312451 3.471025 3.436396 9.197469 2.180200 4.683172 2.185125 1.095850 7.337443 6.145850 6.148948 7.343486 7.032888 5.373212 5.694990 7.366140 7.362821 8.042478 6.666428 5.017803 7.982194 8.202279 6.468762 7.073413 9.396973 8.084711 4.320604 9.075201 10.182675 9.348026 2.501793 5.163623 4.649665 5.515993 2.531711 0.000000 0.4584532 0.2631760 0.2086294 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= 252 252 252 252 252 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14365 LenP2D= 45996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.658353519055 -810.785669284086 -0.127315765031 -811.040055359026 -0.254386074940 -811.039338039243 0.000717319783 -811.045064828713 -0.005726789470 -811.045954971224 -0.000890142511 -811.045992877330 -0.000037906106 -811.045995884020 -0.000003006690 -811.045678440220 0.000317443800 -811.045679674048 -0.000001233828 -811.045679464827 0.000000209221 -811.045679758555 -0.000000293729 -811.045679763254 -0.000000004698 -811.045679764073 -0.000000000819 -811.045679764091 -0.000000000019 -811.045679764138 -0.000000000046 -811.045679764 16 8.071407507560e+02 -5.266477834341e+03 1.956677740488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57724777e-01 1.00688283e-01 -1.42586837e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009109158 0.006115467 0.009884031 -0.000789449 -0.011144446 -0.014560992 -0.008664457 0.000045593 -0.003740740 -0.000355642 -0.002555201 -0.008919051 -0.001304949 -0.002477195 0.003196228 0.004303837 0.002414658 -0.004768624 0.005858785 0.003545279 0.008269989 0.005943803 0.004735376 -0.000017796 -0.001545048 0.007642017 0.002216183 0.002219933 -0.006636788 -0.007531972 0.002240277 -0.005209783 -0.009729623 -0.002346801 0.009022717 0.011310751 -0.001814460 0.006950638 0.012083864 -0.000422660 -0.003794946 -0.008410856 0.002941738 0.004873982 0.010394221 0.000905252 0.010565307 0.014223476 0.000477982 -0.002029002 -0.001548026 -0.013496575 0.001380816 -0.010396577 0.004658967 0.000186133 0.007230526 0.008026418 -0.008210708 0.001828617 0.004969827 0.001926664 0.001663370 0.000285645 0.008762692 0.007111178 -0.000211223 -0.000463078 0.000835099 0.002095942 -0.000639147 -0.001984667 -0.000416826 0.000837949 -0.001388593 -0.000313276 0.000274174 0.000660553 -0.000918565 0.005795778 -0.002732192 -0.000496564 0.000971579 0.001157272 0.001257647 0.000663657 0.000704548 -0.002642331 0.000392999 -0.000973943 -0.002653987 0.001466253 0.000588347 -0.003161416 0.003082667 -0.001538422 -0.004916269 -0.005071629 0.004026513 -0.003021160 -0.001527472 0.001416033 0.000255780 -0.000207057 -0.005114786 -0.000026208 0.001567645 -0.001376924 0.000893939 -0.001280417 0.001066786 0.002016649 -0.003978332 -0.001976575 -0.001867527 -0.003393717 -0.000206321 0.003282233 -0.005287411 -0.009034417 -0.001558851 0.001809203 -0.001428170 0.000078600 -0.002213857 0.001465670 -0.000988239 -0.002913826 -0.004327545 -0.002575447 -0.008033217 -0.002054068 0.005564758 -0.005801662 -0.002128691 -0.000302522 0.002266440 -0.000858040 0.003711734 -0.000109782 0.004889266 0.003929864 -0.004317010 0.000525088 0.014560992 0.004947209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.058828346935 -811.058884624202 -0.000056277268 -811.058884409268 0.000000214935 -811.058884924294 -0.000000515026 -811.058884947899 -0.000000023605 -811.058884959472 -0.000000011573 -811.058884959774 -0.000000000302 -811.058884959823 -0.000000000049 -811.058884959825 -0.000000000002 -811.058884960 9 8.066696333613e+02 -5.237098202231e+03 1.942271956852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980674 -13.979369 -9.936914 -9.910623 -9.909475 -9.907451 -9.907141 -9.904998 -9.904435 -9.903438 -9.897173 -9.895648 -9.892972 -9.892830 -9.884916 -9.884561 -9.883983 -9.882820 -9.882583 -9.873585 -0.848433 -0.813886 -0.768457 -0.738615 -0.690983 -0.683844 -0.678648 -0.661107 -0.651729 -0.626312 -0.606709 -0.573552 -0.565572 -0.546808 -0.535777 -0.520166 -0.512629 -0.488818 -0.470944 -0.447083 -0.437416 -0.413879 -0.407829 -0.404112 -0.402909 -0.399408 -0.390902 -0.387535 -0.379101 -0.368935 -0.368317 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0.85574 0.19072 0.15178 0.06347 1.17441 0.81376 0.74686 0.49382 0.83273 0.85136 0.88495 0.04410 -0.00906 -0.11702 1.17430 0.81412 0.72921 0.64921 0.91595 0.87958 0.84652 0.10646 0.11928 0.12463 1.17430 0.81413 0.73001 0.64007 0.83091 0.87124 0.93817 0.04996 0.14341 0.16790 1.17434 0.81413 0.73106 0.63778 0.83293 0.86560 0.92987 0.06027 0.13813 0.21430 1.17435 0.81414 0.73114 0.63625 0.90510 0.87388 0.84779 0.13283 0.12569 0.15393 1.17442 0.81382 0.75382 0.44446 0.82975 0.86444 0.86995 0.04744 -0.04545 -0.01879 1.17436 0.81396 0.75062 0.55712 0.83803 0.87956 0.90423 0.13662 0.13504 0.19614 1.17430 0.81432 0.73536 0.68084 0.83631 0.90511 0.93358 0.12273 0.19285 0.21923 1.17440 0.81401 0.75231 0.55002 0.83878 0.87587 0.89653 0.15458 0.16742 0.15990 1.17418 0.81423 0.72098 0.75073 0.92944 0.92708 0.87736 0.23434 0.25655 0.18584 1.17439 0.81411 0.75067 0.54292 0.84416 0.86587 0.90348 0.19424 0.07008 0.12722 1.17441 0.81413 0.75390 0.54284 0.84384 0.87552 0.88779 0.17969 0.15510 0.02776 0.51660 0.29868 0.51964 0.23232 0.51712 0.27133 0.51529 0.26650 0.51504 0.29584 0.51283 0.26736 0.51644 0.26804 0.51454 0.29522 0.51528 0.28256 0.51392 0.30153 0.51177 0.29871 0.51487 0.25183 0.51848 0.28008 0.51115 0.30401 0.50896 0.30579 0.51542 0.27983 0.51550 0.28054 0.50885 0.31280 0.52141 0.23360 0.50871 0.30522 0.51325 0.26600 0.51318 0.26474 0.51717 0.25643 0.50933 0.26805 0.51212 0.27022 0.50268 0.21949 0.51696 0.25813 0.51639 0.25903 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.174365 -0.054235 0.332154 -0.530566 -0.539270 -0.387629 -0.405043 -0.394696 0.284085 -0.359243 -0.360100 -0.398413 -0.395103 0.266136 -0.385693 -0.614634 -0.383816 -0.870730 -0.287130 -0.254977 0.184718 0.248041 0.211544 0.218204 0.189121 0.219804 0.215527 0.190247 0.202164 0.184551 0.189519 0.233306 0.201442 0.184849 0.185258 0.204750 0.203963 0.178347 0.244992 0.186070 0.220749 0.222085 0.226403 0.222624 0.217661 0.277833 0.224913 0.224586 0.00000 -1.16273859e-01 1.08056191e-01 -1.50440455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2955 0.2747 -0.3824 0.5559 -122.0489 -118.6673 -120.6834 -0.4241 4.5258 -0.2496 -1.5824 1.7993 -0.2169 -0.4241 4.5258 -0.2496 10.7256 -23.8808 4.5622 14.2212 -25.3528 -2.7639 21.1331 -9.3930 -4.3513 5.5372 -4470.5101 -2429.6842 -1016.8350 -157.7606 59.6470 -200.8475 0.6483 -26.1941 -19.4248 -1089.4898 -932.8978 -563.5254 -47.9987 -25.8732 -53.8579 0 -811.058885 4.833E-9 2.324E-5 -1.1764654,1.3377253,-0.1612599,-0.3152819,3.3647853,-0.1855912 C01 [X(C18H28N2)] -0.1162739 0.1080562 -0.1504405 @ 0.000036361 0.000019091 0.000045196 0.000010656 -0.000005892 -0.000010900 -0.000100769 -0.000052957 -0.000032482 0.000035776 0.000024157 0.000038077 0.000087280 0.000085721 -0.000019022 -0.000007675 0.000009222 0.000014124 -0.000001903 -0.000025418 0.000001069 -0.000038163 -0.000031531 -0.000021566 0.000016060 0.000013276 -0.000015685 0.000014629 0.000007337 -0.000051351 0.000027210 -0.000063313 -0.000012342 -0.000027352 -0.000011348 -0.000015455 -0.000021184 -0.000004990 -0.000027070 0.000015004 -0.000003626 0.000010723 0.000000117 0.000003688 -0.000016867 0.000029726 -0.000003987 -0.000029756 -0.000016972 -0.000006749 -0.000022767 0.000050428 -0.000027616 0.000076842 -0.000001212 0.000012589 0.000001292 -0.000016162 0.000005152 0.000010011 -0.000019161 -0.000016280 -0.000015042 0.000005991 0.000012349 -0.000026837 -0.000006056 -0.000010938 0.000019266 0.000012059 -0.000001985 0.000011675 0.000012850 -0.000007905 0.000000043 0.000007017 -0.000012679 -0.000003659 -0.000009161 -0.000005959 0.000014043 0.000004607 0.000007160 -0.000002462 0.000012443 -0.000000505 -0.000010481 0.000012986 -0.000001486 0.000004812 0.000000278 -0.000001689 0.000013602 -0.000020384 -0.000011469 0.000023889 -0.000011353 0.000027674 -0.000006864 -0.000017114 0.000019083 -0.000012065 0.000003161 0.000013809 0.000030653 0.000001073 -0.000000429 0.000007053 0.000002655 0.000011653 -0.000010978 -0.000006544 0.000019432 0.000012016 0.000004913 0.000015014 0.000006024 -0.000011462 0.000014923 0.000021520 -0.000013010 0.000006925 0.000001981 -0.000013820 0.000005570 0.000004725 -0.000002214 -0.000000828 0.000015152 -0.000011305 -0.000001174 -0.000003353 -0.000022146 0.000007260 0.000006933 0.000003774 -0.000024182 -0.000031627 -0.000012040 -0.000008156 0.000000382 0.000000109 0.000002005 0.000007527 244.2059999999999 AuxInfo=1/0/N:18,16,8,20,19,6,7,17,15,4,5,12,13,10,11,14,9,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:48NNCCCCCCC3CCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1;s1;s2s10;s2s11;s9;s9;s2;s14;s14;s15;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210733 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:18,16,8,20,19,6,7,17,15,4,5,12,13,10,11,14,9,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:48NNCCCCCCC3CCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1;s1;s2s10;s2s11;s9;s9;s2;s14;s14;s15;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12461.inp" -scrdir="/scratch/" chk=000210733-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 000210733 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000476 0.000112 0.070874 0.024945 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.532943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.0977141659 256 592 256 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:18,16,8,20,19,6,7,17,15,4,5,12,13,10,11,14,9,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:48NNCCCCCCC3CCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1;s1;s2s10;s2s11;s9;s9;s2;s14;s14;s15;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908070 0.000000 1.523096 4.401730 0.000000 2.529054 5.258041 1.565126 0.000000 2.546358 4.962817 1.573474 2.507185 0.000000 3.918967 6.728146 2.591771 1.545841 2.951191 0.000000 3.961383 6.503655 2.651762 2.963604 1.553582 2.535987 0.000000 4.429120 7.089416 3.081057 2.534960 2.575050 1.544936 1.545554 0.000000 2.473396 5.156988 1.563061 2.563362 2.625500 3.134078 3.307947 3.843441 0.000000 1.487003 2.478854 2.533563 3.889916 3.100706 5.121185 4.597219 5.439942 2.941995 0.000000 1.483864 2.488411 2.579307 3.012491 3.160022 4.458445 4.538095 4.803470 3.865561 2.420080 0.000000 2.480387 1.481320 3.859423 4.986251 4.567274 6.371491 6.088888 6.821532 4.202303 1.537838 2.877901 0.000000 2.476365 1.479845 3.890538 4.336376 4.606923 5.853218 6.044659 6.325343 4.898489 2.866953 1.541374 2.429885 0.000000 3.096165 5.481573 2.634355 3.164154 3.981694 3.803680 4.629851 4.882064 1.438178 3.587337 4.454075 4.448813 5.179737 0.000000 3.546970 6.009596 2.584365 3.688459 2.913285 3.844385 3.258245 4.162220 1.421659 3.570399 4.923972 4.926133 5.986063 2.443460 0.000000 4.296315 1.474216 5.813109 6.587506 6.436642 8.094418 7.976904 8.526560 6.460112 3.810726 3.817545 2.459306 2.456860 6.592316 7.320905 0.000000 4.403019 6.565952 3.919847 4.482850 5.078968 4.845942 5.546582 5.878713 2.461892 4.598410 5.811960 5.361216 6.440631 1.421185 2.778520 7.573140 0.000000 3.161545 5.192842 3.152946 3.208263 4.709152 4.150761 5.489639 5.446979 2.625696 3.940264 4.197727 4.407564 4.644646 1.524665 3.884302 6.130437 2.503559 0.000000 4.742648 7.016570 3.905877 4.879156 4.315529 4.893910 4.491824 5.314513 2.488866 4.600352 6.185212 5.771632 7.107117 2.853032 1.410705 8.215866 2.424884 4.372207 0.000000 5.102212 7.276979 4.439205 5.207263 5.238592 5.323355 5.512923 6.079101 2.877025 5.053679 6.572427 5.978190 7.315781 2.483986 2.435123 8.343790 1.409917 3.832642 1.409450 0.000000 2.743763 5.091979 2.190579 1.107527 2.727569 2.145195 3.251084 2.700128 3.517094 4.157287 2.640212 5.134143 4.001919 4.167458 4.595884 6.395306 5.531250 4.021354 5.868828 6.266960 0.000000 2.773346 5.321268 2.205463 1.099934 3.485766 2.192673 4.005442 3.495469 2.792134 4.164803 3.282966 5.020846 4.318332 2.854424 4.102846 6.516339 4.165232 2.442733 5.110793 5.138212 1.772477 0.000000 2.839163 4.863731 2.221339 3.491827 1.106711 3.958174 2.192488 3.526770 2.861078 2.820628 3.576467 4.315269 4.843136 4.256333 2.756595 6.308896 5.185253 5.158239 4.073262 5.141218 3.760971 4.369901 0.000000 2.663363 4.660416 2.163186 2.754253 1.108880 3.374886 2.164665 2.858980 3.534314 3.317471 2.707305 4.604341 4.181692 4.778121 3.990095 6.112691 5.989826 5.245058 5.397874 6.270013 2.510323 3.743510 1.767293 0.000000 4.703904 7.400044 3.538771 2.177846 3.972033 1.107534 3.501998 2.190360 4.085304 6.019803 5.051944 7.158867 6.367154 4.508061 4.875706 8.702402 5.514868 4.578845 5.830330 6.108673 2.496691 2.470837 5.018429 4.227142 0.000000 4.252699 7.151665 2.834788 2.191184 3.321943 1.107797 2.813691 2.186696 2.778046 5.289762 5.086369 6.574525 6.415342 3.310983 3.290385 8.507564 4.104531 3.919350 4.110077 4.461828 3.075995 2.577337 4.147232 4.020808 1.780194 0.000000 4.404641 7.038797 3.001596 3.459364 2.200014 2.844927 1.105727 2.162927 3.102734 4.879258 5.251554 6.406878 6.697169 4.382165 2.662629 8.499610 5.048437 5.475802 3.692672 4.790614 4.017271 4.363485 2.514637 3.087666 3.841627 2.676400 0.000000 4.712388 6.978538 3.579536 3.931646 2.180928 3.498821 1.108472 2.190182 4.310011 5.195703 5.100882 6.669614 6.595151 5.679483 4.096366 8.444513 6.564170 6.549792 5.278967 6.419342 4.006869 5.010206 2.519583 2.443418 4.348504 3.846888 1.775197 0.000000 5.491254 8.184146 4.082542 3.505808 3.528239 2.197458 2.187651 1.107149 4.606566 6.451787 5.910392 7.867419 7.430388 5.583641 4.717424 9.625692 6.413701 6.230754 5.695253 6.476959 3.722999 4.356013 4.356798 3.870332 2.541537 2.524869 2.445647 2.559346 0.000000 4.591938 6.997988 3.491756 2.788939 2.893845 2.176079 2.186443 1.110241 4.572727 5.681668 4.612330 6.964120 6.120306 5.596457 5.038344 8.401631 6.722564 5.953953 6.279044 7.032216 2.488410 3.754964 3.892193 2.735098 2.500822 3.095512 3.079669 2.482502 1.781597 0.000000 2.167638 2.737906 2.946798 4.344864 2.918194 5.445337 4.414459 5.448472 3.555843 1.117209 2.702849 2.161886 3.273218 4.471216 3.895890 4.082881 5.445698 4.963198 5.000514 5.698389 4.461259 4.842911 2.380162 2.976465 6.394843 5.695152 4.778941 4.787449 6.439007 5.606121 0.000000 2.122794 3.426887 2.671887 4.133574 3.310166 5.179092 4.631033 5.566364 2.456689 1.102716 3.380002 2.167501 3.864353 3.030484 2.831891 4.616880 3.792401 3.713424 3.658818 4.088893 4.652315 4.358279 2.895224 3.843871 6.137864 5.113741 4.656705 5.302829 6.483877 6.008543 1.799430 0.000000 2.131950 3.422301 2.775488 2.584741 3.440027 4.001164 4.564553 4.465387 4.145381 3.387599 1.102127 3.867343 2.153824 4.633512 5.323027 4.603271 6.047795 4.181330 6.594712 6.910431 1.946851 2.765233 4.129276 2.925589 4.386108 4.770668 5.351170 5.175750 5.546828 4.147509 3.725541 4.229256 0.000000 2.172797 2.758951 2.990136 3.546989 2.985025 4.799182 4.349142 4.783659 4.381354 2.717368 1.118051 3.300057 2.165654 5.220900 5.210106 4.099702 6.543015 5.180286 6.541506 7.130723 3.030067 4.077825 3.272561 2.246672 5.452049 5.497359 5.171734 4.678769 5.870681 4.467629 2.518785 3.727860 1.798517 0.000000 2.751458 2.161351 4.070095 5.036365 5.089796 6.440120 6.538677 7.125310 4.162473 2.174097 3.316860 1.121149 2.745115 4.034753 5.026364 2.772788 4.856130 3.759923 5.713142 5.651396 5.308719 4.833338 4.963864 5.241617 7.149387 6.548593 6.771848 7.254130 8.150392 7.340730 3.086610 2.467955 4.115982 4.014512 0.000000 3.435631 2.113856 4.683710 5.946331 5.204978 7.256710 6.708071 7.605495 4.859051 2.173908 3.867448 1.106790 3.383613 5.136488 5.332370 2.672645 5.853253 5.265304 6.035436 6.289687 6.129196 6.037331 4.736945 5.288676 8.107717 7.389797 6.945212 7.201060 8.620047 7.789298 2.459418 2.508746 4.906041 4.094051 1.802904 0.000000 3.430403 2.113098 4.727612 4.985980 5.264613 6.455830 6.637768 6.821694 5.880359 3.855596 2.174224 3.384398 1.107108 6.210326 6.961304 2.670119 7.504597 5.606923 8.136820 8.387556 4.432437 5.008114 5.550382 4.640464 6.868652 7.142697 7.403683 7.080625 7.919207 6.445285 4.063249 4.901000 2.489748 2.454025 3.758746 4.208494 0.000000 2.749510 2.159691 4.103654 4.352455 5.129829 5.896351 6.497220 6.623185 4.907236 3.310397 2.174870 2.744862 1.121895 4.876152 6.130565 2.768686 6.094436 4.053294 7.137891 7.131896 4.147787 4.050055 5.459037 4.852556 6.305354 6.380817 7.066428 7.183656 7.704437 6.494527 3.994790 4.120923 2.445835 3.087739 2.583312 3.757413 1.803377 0.000000 3.774471 6.130970 2.767297 3.949064 2.464542 3.995331 2.675644 3.892867 2.177336 3.693952 4.991530 5.162779 6.162690 3.438817 1.092234 7.502794 3.869950 4.788384 2.146914 3.409599 4.690213 4.602527 2.074760 3.537775 5.086157 3.606853 2.065417 3.302071 4.413774 4.718772 3.697091 3.108051 5.442227 5.039506 5.484401 5.494146 7.056352 6.491809 0.000000 4.576147 2.176825 6.086433 6.745496 6.941032 8.276968 8.455129 8.895872 6.584188 4.229546 4.233491 2.798605 2.795470 6.470782 7.544263 1.120529 7.380377 5.815969 8.336576 8.274664 6.636246 6.490762 6.894455 6.709678 8.815147 8.628659 8.920104 9.035663 9.987314 8.824975 4.744098 4.902709 4.882167 4.756803 2.644695 3.106503 3.102878 2.638800 7.877621 0.000000 4.900663 2.120212 6.391572 7.019703 6.906419 8.525378 8.416950 8.882882 7.223288 4.595421 4.105632 3.410977 2.698095 7.423935 8.126334 1.105168 8.492079 6.886324 9.111578 9.291314 6.659739 6.983430 6.851082 6.418068 9.061196 9.054545 9.049200 8.808919 9.988853 8.622453 4.730834 5.508745 4.760575 4.246716 3.788734 3.668984 2.434516 3.116538 8.238790 1.800244 0.000000 4.900668 2.118895 6.376430 7.329156 6.886387 8.793490 8.439858 9.148464 6.891386 4.098405 4.603592 2.697453 3.407961 7.064446 7.583205 1.105077 7.918711 6.768342 8.386755 8.556257 7.207666 7.319377 6.585812 6.627208 9.484974 9.136917 8.892493 8.849900 10.231560 9.080961 4.234250 4.774716 5.499493 4.753265 3.116831 2.434300 3.667051 3.783494 7.715484 1.799781 1.788769 0.000000 5.120163 7.062736 4.796419 5.187203 6.070468 5.589026 6.558101 6.759360 3.448055 5.344500 6.454019 5.877858 6.910851 2.165933 3.875910 7.923457 1.097565 2.644184 3.419255 2.169500 6.209970 4.668568 6.220929 6.924855 6.113739 4.854222 6.088040 7.600316 7.277687 7.570994 6.282217 4.584767 6.630929 7.286986 5.192725 6.369519 7.965330 6.404942 4.967146 7.579540 8.856538 8.287121 0.000000 3.800488 5.978210 3.535590 3.082043 5.046653 3.793891 5.595261 5.248590 3.167743 4.817162 4.648150 5.355954 5.209278 2.190121 4.422564 6.926611 3.054872 1.107768 4.915874 4.358833 3.879399 2.120581 5.676155 5.538556 3.973666 3.578437 5.609303 6.681787 5.938152 5.731934 5.774599 4.671052 4.368845 5.629777 4.749264 6.276313 6.058380 4.573964 5.296507 6.595468 7.582516 7.655141 3.088267 0.000000 3.973133 5.551633 4.162128 4.309724 5.703160 5.226412 6.525975 6.535073 3.470382 4.500578 4.984669 4.681305 5.154927 2.166699 4.569400 6.280119 2.597669 1.105042 4.796154 3.986747 5.086730 3.504472 6.042346 6.249520 5.610268 4.915546 6.441529 7.580485 7.291435 7.058832 5.586848 4.176920 5.044611 6.001605 3.826139 5.430009 6.127964 4.427085 5.545530 5.799629 7.102655 6.854432 2.314465 1.776463 0.000000 2.390713 4.203893 2.817491 2.941507 4.370976 4.209904 5.377435 5.380065 2.802702 3.286701 3.228715 3.609722 3.560278 2.174401 4.167854 5.148955 3.371592 1.102014 4.906648 4.593431 3.516043 2.241158 4.830767 4.708502 4.663123 4.249736 5.562847 6.367861 6.294335 5.710175 4.314524 3.351341 3.251343 4.272277 3.022450 4.577805 4.510091 2.960755 4.910611 4.877992 5.845173 5.865138 3.628489 1.795254 1.796616 0.000000 5.621832 7.786561 4.759750 5.774877 4.882705 5.646679 4.887464 5.846010 3.471075 5.335336 7.030515 6.526175 7.979534 3.948639 2.175436 8.984963 3.427025 5.467590 1.095889 2.182588 6.723112 6.107754 4.486758 5.971929 6.600432 4.848636 3.966673 5.507431 6.098463 6.836308 5.567491 4.377347 7.488193 7.266599 6.562132 6.658872 8.991409 8.093337 2.462686 9.173261 9.883809 9.063698 4.336397 5.997658 5.864264 5.981310 0.000000 6.161850 8.207223 5.535041 6.265486 6.298245 6.301563 6.496385 7.054493 3.972784 6.029590 7.635612 6.855392 8.312451 3.471025 3.436395 9.197469 2.180199 4.683172 2.185125 1.095850 7.337442 6.145850 6.148948 7.343486 7.032888 5.373212 5.694991 7.366140 7.362821 8.042478 6.666428 5.017803 7.982194 8.202278 6.468763 7.073413 9.396973 8.084711 4.320604 9.075201 10.182675 9.348026 2.501793 5.163623 4.649665 5.515993 2.531711 0.000000 C18H28N2 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 0 244.2059999999999 AuxInfo=1/0/N:18,16,8,20,19,6,7,17,15,4,5,12,13,10,11,14,9,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,16.3,17.3/rA:48NNCCCCCCC3CCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1;s1;s2s10;s2s11;s9;s9;s2;s14;s14;s15;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584532 0.2631760 0.2086294 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= 15576 NPrTT= 77532 LenC2= 14365 LenP2D= 45996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 251 252 252 252 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.681027099626 -810.803318594790 -0.122291495165 -811.053806839939 -0.250488245149 -811.054105030168 -0.000298190229 -811.058789080639 -0.004684050471 -811.059089550832 -0.000300470193 -811.059136625494 -0.000047074662 -811.059140202143 -0.000003576649 -811.058943979766 0.000196222377 -811.058944915260 -0.000000935494 -811.058944592211 0.000000323049 -811.058945125988 -0.000000533777 -811.058945131392 -0.000000005403 -811.058945131918 -0.000000000527 -811.058945131979 -0.000000000061 -811.058945132047 -0.000000000068 -811.058945132 16 8.066692217236e+02 -5.237097465606e+03 1.942271584584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590904. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.46D+02 6.32D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.92D+01 1.29D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.02D-01 3.33D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.93D-05 3.26D-04. 64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.02D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.33D-13 3.75D-08. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.40D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.337 13.146 207.175 -14.276 2.237 180.072 316.728 43.614 354.770 -40.331 12.940 344.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5741.700S 2017-11-20T19:05:41.000+01:00 -13.98068 -13.97933 -9.93691 -9.91063 -9.90948 -9.90746 -9.90716 -9.90501 -9.90444 -9.90344 -9.89719 -9.89567 -9.89299 -9.89285 -9.88492 -9.88456 -9.88399 -9.88282 -9.88259 -9.87358 -0.84844 -0.81388 -0.76847 -0.73862 -0.69099 -0.68384 -0.67864 -0.66111 -0.65173 -0.62631 -0.60671 -0.57355 -0.56557 -0.54681 -0.53578 -0.52017 -0.51263 -0.48882 -0.47095 -0.44710 -0.43743 -0.41389 -0.40783 -0.40411 -0.40291 -0.39941 -0.39090 -0.38754 -0.37910 -0.36894 -0.36832 -0.35627 -0.34959 -0.34818 -0.34296 -0.33448 -0.33158 -0.32336 -0.31885 -0.31507 -0.31116 -0.30360 -0.29980 -0.29459 -0.29258 -0.28673 -0.28091 -0.27620 -0.26413 -0.25863 -0.25206 -0.21345 -0.20554 -0.15681 -0.15257 -0.03187 -0.02780 0.07151 0.08107 0.08801 0.09368 0.09804 0.10175 0.10371 0.10803 0.11318 0.11368 0.11888 0.12591 0.13032 0.13221 0.14122 0.14360 0.14494 0.15310 0.15584 0.15742 0.16240 0.16638 0.16692 0.17130 0.17444 0.18100 0.18206 0.18700 0.18996 0.19352 0.19620 0.19846 0.20455 0.20605 0.21197 0.21383 0.22112 0.22210 0.22349 0.23111 0.23685 0.24137 0.24380 0.25110 0.25180 0.26449 0.27049 0.27579 0.28010 0.29488 0.29895 0.30663 0.31627 0.32244 0.32437 0.32967 0.33381 0.33551 0.34382 0.35092 0.35680 0.36248 0.36966 0.37155 0.37514 0.38049 0.38573 0.38939 0.40206 0.40436 0.41023 0.41366 0.41971 0.42607 0.42766 0.44101 0.44562 0.45392 0.45927 0.46211 0.48328 0.49179 0.49560 0.50280 0.51019 0.51458 0.52214 0.53669 0.54820 0.57179 0.57992 0.58886 0.59645 0.60824 0.61213 0.61958 0.63888 0.65532 0.67187 0.68370 0.71508 0.73332 0.74728 0.76391 0.78519 0.79570 0.83491 0.84751 0.85138 0.89897 0.90280 0.90555 0.91552 0.92675 0.93749 0.95415 0.96085 0.97138 0.97419 0.99180 1.00981 1.01756 1.02643 1.03086 1.03942 1.04971 1.06443 1.06920 1.09266 1.09948 1.11759 1.12807 1.14059 1.14671 1.15714 1.16085 1.16819 1.17337 1.18143 1.19259 1.22112 1.23214 1.23862 1.25084 1.25808 1.27557 1.29306 1.30168 1.31520 1.33564 1.35463 1.41050 1.43094 1.44980 1.50392 1.52927 1.54940 1.56147 1.65111 22.35197 22.50887 22.53710 22.57188 22.59030 22.59692 22.60095 22.62824 22.64341 22.66059 22.67230 22.69205 22.69561 22.70168 22.71686 22.73177 22.73558 22.81314 31.53891 31.59956 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.174265 -0.054303 0.332639 -0.530745 -0.539493 -0.387732 -0.405092 -0.394439 0.283511 -0.359082 -0.360532 -0.398599 -0.394811 0.266506 -0.385847 -0.614615 -0.383742 -0.870662 -0.287167 -0.254921 0.184765 0.248057 0.211594 0.218204 0.189128 0.219810 0.215548 0.190236 0.202130 0.184501 0.189522 0.233284 0.201478 0.184929 0.185310 0.204777 0.203934 0.178310 0.244987 0.186076 0.220756 0.222077 0.226400 0.222620 0.217659 0.277812 0.224926 0.224560 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 N N C C C C C C C C C C C C C C C C C C -0.174265 -0.054303 0.332639 -0.097923 -0.109694 0.021205 0.000693 -0.007808 0.283511 0.063723 0.025875 -0.008513 -0.012567 0.266506 -0.140860 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