Gaussian 09 GINC-KIMIK2029 CBGUSER 000184506 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 290.2527999999998 0 1 AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15763.inp" -scrdir="/scratch/" chk=000184506.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 000184506 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 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R52 R53 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 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 2 6 7 3 4 25 5 11 26 9 27 28 8 29 30 8 31 32 10 33 34 35 36 10 37 38 39 40 12 41 13 14 15 17 16 18 16 19 20 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.5063 1.5039 1.5036 1.5581 1.5439 1.1225 1.5436 1.5022 1.1239 1.5317 1.1093 1.1048 1.5313 1.1059 1.1074 1.5358 1.1121 1.1117 1.5359 1.1118 1.1122 1.1091 1.1055 1.5324 1.1059 1.1061 1.1048 1.1088 1.3404 1.0988 1.4881 1.4843 1.434 1.3855 1.437 1.3852 1.4705 1.3849 1.3845 1.4084 1.0875 1.4081 1.0916 1.4081 1.0867 1.4083 1.0869 1.3935 1.0888 1.3928 1.0886 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 9 9 27 3 3 3 8 8 29 1 1 1 8 8 31 1 1 1 10 10 33 5 5 5 6 6 35 4 4 4 10 10 37 7 7 7 9 9 39 3 3 12 11 11 13 12 12 15 12 12 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 7 3 4 25 4 25 25 5 11 26 11 26 26 9 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 6 35 36 35 36 36 10 37 38 37 38 38 9 39 40 39 40 40 12 41 41 13 14 14 15 17 17 16 18 18 16 19 19 15 20 20 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 110.7062 111.3802 108.848 109.9077 110.2366 110.8381 109.9489 107.4736 108.3818 110.1492 111.9 107.1446 109.4552 108.1809 109.9201 111.3221 109.8244 109.6656 109.2944 110.5581 106.0371 110.9163 109.5725 109.7473 110.2288 110.1031 106.1604 110.4959 107.5237 112.6998 109.2407 109.7874 106.9577 110.7075 112.65 107.2731 109.6902 109.3219 107.0602 111.274 109.6905 110.3768 109.4902 109.6751 106.2031 109.5107 110.0879 110.4761 110.2757 110.3741 106.0731 110.7193 109.7501 109.4408 110.7172 109.6726 106.4424 126.2699 113.5387 120.1849 124.4588 130.4016 105.1388 109.4579 130.2772 120.2649 109.2886 130.9611 119.7502 107.9423 120.8359 131.2217 108.171 120.9929 130.8359 118.5813 121.2232 120.1955 119.0241 120.7144 120.2606 118.4148 121.1473 120.4379 118.5208 121.0782 120.4011 121.0452 119.1085 119.8463 120.966 119.1477 119.8862 120.8579 119.2324 119.9097 120.7455 119.2629 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 4 4 4 25 25 25 1 1 1 3 3 3 25 25 25 2 2 2 11 11 11 26 26 26 2 2 5 5 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 3 3 41 41 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 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 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 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 4 25 3 4 25 8 31 32 8 31 32 10 33 34 10 33 34 5 11 26 5 11 26 5 11 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 12 41 12 41 12 41 10 37 38 10 37 38 10 37 38 6 35 36 6 35 36 6 35 36 5 35 36 5 35 36 5 35 36 9 39 40 9 39 40 9 39 40 7 39 40 7 39 40 7 39 40 13 14 13 14 15 17 15 17 16 18 16 18 16 19 16 19 21 42 21 42 15 20 15 20 22 43 22 43 14 20 14 20 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 60.3253 -178.3261 -58.3303 -178.4179 -57.0692 62.9266 -59.898 -179.0389 63.34 177.3609 58.22 -59.4011 57.9604 -65.2728 177.1682 -179.7049 57.062 -60.4971 -57.2951 64.7022 -174.7473 -178.816 -56.8187 63.7319 63.4115 -174.5913 -54.0407 56.5737 -64.6085 179.2438 177.8978 56.7156 -59.4321 -64.8943 173.9235 57.7758 54.3568 -67.564 176.2372 -69.077 169.0022 52.8034 171.165 49.2441 -66.9547 142.141 -38.7935 -95.4649 83.6007 23.2194 -157.715 -56.2454 -177.6477 65.5291 65.246 -56.1563 -172.9795 -178.4008 60.1969 -56.6263 -54.2219 67.0847 -176.2306 67.3147 -171.3787 -54.694 -175.8941 -54.5875 62.0973 56.609 -64.8145 179.0236 174.7041 53.2806 -62.8813 -68.3031 170.2734 54.1115 -57.6503 179.8249 63.3599 67.2773 -55.2475 -171.7124 -175.6147 61.8605 -54.6045 56.5109 178.4705 -64.362 177.7998 -60.2406 56.927 -65.3248 56.6348 173.8023 178.8207 -0.8034 -0.1882 -179.8123 -179.3562 0.5815 0.3473 -179.715 179.3138 -0.8051 -0.3651 179.516 -0.2034 179.8796 179.8517 -0.0653 -179.8901 0.1415 0.0419 -179.9265 0.2521 -179.8665 -179.6445 0.2369 179.959 -0.3869 -0.1702 179.4839 -0.0299 -179.8955 179.8753 0.0098 0.0371 -179.9771 -179.8579 0.1279 -0.1 179.9336 179.751 -0.2154 0.0073 -179.9912 179.976 -0.0224 -0.025 179.9981 -179.6807 0.3424 0.0123 179.9962 -179.9736 0.0103 -0.0977 179.955 179.8689 -0.0784 -0.0353 179.9809 179.9631 -0.0206 0.1634 -179.8896 -179.8599 0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 95845 LenC2= 16579 LenP2D= 51950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.83D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00496 0.00541 0.00588 0.00608 0.00765 0.01204 0.01257 0.01509 0.01644 0.01677 0.01726 0.01772 0.01789 0.01807 0.02027 0.02043 0.02051 0.02081 0.02086 0.02091 0.02121 0.02142 0.02150 0.02172 0.02185 0.02209 0.02286 0.02543 0.02657 0.03085 0.03472 0.03868 0.04023 0.04292 0.04383 0.04454 0.04597 0.04848 0.04903 0.04971 0.05049 0.05411 0.05493 0.05708 0.05883 0.06047 0.06130 0.06966 0.07218 0.07794 0.07838 0.07905 0.07947 0.08281 0.08393 0.09210 0.09249 0.09595 0.11120 0.11687 0.11977 0.13019 0.14121 0.15400 0.15610 0.15997 0.16000 0.16000 0.16000 0.16001 0.16012 0.16058 0.16109 0.16624 0.17464 0.19654 0.20207 0.21995 0.22002 0.22372 0.22630 0.22833 0.23153 0.24540 0.24571 0.24989 0.25083 0.25801 0.26901 0.27456 0.27968 0.28208 0.28503 0.28545 0.28678 0.30196 0.30527 0.31171 0.31208 0.31317 0.31972 0.32204 0.32372 0.32386 0.32417 0.32546 0.32693 0.32716 0.32736 0.32946 0.33021 0.33032 0.33076 0.33097 0.33159 0.33165 0.33814 0.34393 0.34924 0.34961 0.34986 0.34999 0.35081 0.35147 0.35185 0.35523 0.36197 0.37592 0.39090 0.41530 0.41899 0.43298 0.43581 0.45089 0.45957 0.46880 0.47101 0.47840 0.48298 0.58181 RFO step: Lambda=-1.00867888D-07. 1 2 0.00115574 0.00000054 0.00000030 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.82068 2.81238 2.81227 2.94853 2.92275 2.12770 2.95095 2.86286 2.09441 2.91466 2.09251 2.09300 2.91727 2.09804 2.08888 2.90859 2.09119 2.12370 2.90673 2.12321 2.09170 2.08947 2.09126 2.91670 2.09068 2.09766 2.09161 2.09263 2.58952 2.07844 2.82090 2.81886 2.70440 2.66370 2.71760 2.67030 2.78680 2.66473 2.66256 2.67529 2.07107 2.67621 2.06549 2.67405 2.07067 2.67408 2.07076 2.68140 2.07088 2.67751 2.07069 2.07078 2.07084 1.94783 1.97003 1.91701 1.92032 1.94492 1.90997 1.93692 1.86482 1.88465 1.90809 1.94004 1.86300 1.93965 1.89592 1.91508 1.96231 1.90183 1.89034 1.90565 1.93519 1.86577 1.92307 1.89523 1.92537 1.91086 1.93132 1.87703 1.95867 1.88466 1.92824 1.92219 1.89920 1.86883 1.95945 1.93139 1.88071 1.89607 1.92628 1.86790 1.92828 1.91451 1.92603 1.91183 1.90697 1.87543 1.90921 1.92637 1.91709 1.93549 1.90775 1.86750 1.91831 1.90812 1.90595 1.93693 1.91462 1.87930 2.23672 1.98815 2.05786 2.16204 2.27925 1.84168 1.90652 2.27942 2.09722 1.89583 2.30475 2.08253 1.88575 2.10819 2.28925 1.89486 2.11327 2.27502 2.07714 2.11314 2.09291 2.08473 2.12039 2.07803 2.07306 2.11233 2.09779 2.07639 2.10877 2.09802 2.10674 2.09001 2.08643 2.10864 2.08685 2.08769 2.10403 2.09227 2.08688 2.10069 2.09311 2.08937 1.03840 -3.08869 -1.00554 -3.07576 -0.91966 1.16348 -1.01159 -3.13339 1.11136 3.07309 0.95129 -1.08715 0.97638 -1.14533 3.10111 -3.12097 1.04051 -0.99624 -1.02316 1.12451 -3.07081 3.09926 -1.03626 1.05162 1.04871 -3.08681 -0.99894 0.92127 -1.19384 3.06572 3.06791 0.95280 -1.07082 -1.17686 2.99122 0.96760 0.98458 -1.10816 3.12210 -1.16332 3.02713 0.97420 3.01137 0.91863 -1.13429 2.70730 -0.46761 -1.44645 1.66183 0.65073 -2.52418 -0.95479 -3.08896 1.13915 1.15813 -0.97604 -3.03111 -3.07383 1.07518 -0.97989 -0.94869 1.16068 -3.05951 1.13457 -3.03925 -0.97626 -3.08270 -0.97334 1.08966 0.95991 -1.15105 3.08204 3.06009 0.94913 -1.10097 -1.17956 2.99267 0.94257 -1.00149 -3.13154 1.09961 1.14029 -0.98975 -3.04179 -3.10000 1.05314 -0.99890 0.97798 3.09081 -1.11787 3.10668 -1.06368 1.01083 -1.12169 0.99114 3.06565 -3.13286 -0.01673 0.04319 -3.12386 3.10654 -0.02754 -0.01499 3.13412 -3.10441 0.05072 0.01525 -3.11281 0.00917 -3.13471 -3.13902 0.00029 3.13400 -0.00917 0.00061 3.14062 -0.01010 3.13884 3.11996 -0.01428 -3.13990 0.01136 0.01641 -3.11552 0.00060 3.13393 -3.13839 -0.00505 -0.00066 3.14080 3.13805 -0.00368 0.00321 -3.14109 -3.12925 0.00965 -0.00114 3.14014 -3.14117 0.00011 -0.00793 3.13957 3.12424 -0.01145 0.00013 -3.14135 -3.14133 0.00038 0.00555 3.14097 -3.13336 0.00207 0.00078 -3.14093 -3.14050 0.00097 -0.00325 -3.13869 3.13243 -0.00301 0.00004 0.00004 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00002 -0.00001 -0.00005 -0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00004 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00011 -0.00010 -0.00003 -0.00006 0.00010 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00009 0.00003 0.00000 -0.00003 0.00002 0.00006 -0.00008 0.00003 0.00005 -0.00007 -0.00001 -0.00007 0.00008 -0.00003 -0.00008 0.00011 -0.00002 -0.00007 0.00009 0.00000 -0.00009 0.00009 -0.00010 0.00013 -0.00010 -0.00076 -0.00054 -0.00077 0.00014 0.00024 0.00026 0.00080 0.00090 0.00092 0.00024 0.00014 0.00011 -0.00035 -0.00045 -0.00049 -0.00023 -0.00051 -0.00031 -0.00023 -0.00051 -0.00031 -0.00034 -0.00062 -0.00042 0.00058 0.00061 0.00052 0.00066 0.00069 0.00061 0.00085 0.00088 0.00079 0.00031 0.00019 0.00022 0.00043 0.00031 0.00034 0.00045 0.00032 0.00036 -0.00025 -0.00081 -0.00040 -0.00096 -0.00046 -0.00102 -0.00021 -0.00024 -0.00018 -0.00022 -0.00025 -0.00019 -0.00019 -0.00022 -0.00016 -0.00026 -0.00023 -0.00025 -0.00010 -0.00007 -0.00009 -0.00009 -0.00006 -0.00008 0.00013 0.00005 0.00013 -0.00005 -0.00013 -0.00006 0.00013 0.00006 0.00013 0.00003 -0.00004 0.00004 -0.00001 -0.00007 0.00001 0.00019 0.00013 0.00020 -0.00007 -0.00001 -0.00006 -0.00001 0.00005 0.00000 -0.00002 0.00004 -0.00001 -0.00103 0.00058 -0.00045 0.00116 0.00103 0.00136 -0.00023 0.00010 -0.00109 -0.00181 0.00029 -0.00042 0.00009 0.00003 -0.00020 -0.00025 -0.00019 0.00005 0.00017 0.00041 -0.00024 -0.00028 0.00037 0.00033 0.00047 0.00013 -0.00030 -0.00065 0.00009 0.00013 0.00016 0.00020 0.00016 0.00019 0.00009 0.00011 -0.00012 -0.00016 -0.00017 -0.00021 -0.00001 0.00012 -0.00024 -0.00012 0.00007 -0.00011 0.00041 0.00023 0.00000 -0.00004 -0.00002 -0.00006 -0.00011 0.00004 -0.00007 0.00008 -0.00008 -0.00004 -0.00021 -0.00017 0.00013 -0.00001 0.00032 0.00018 2.82089 2.81261 2.81251 2.94843 2.92277 2.12768 2.95091 2.86300 2.09439 2.91466 2.09249 2.09300 2.91721 2.09808 2.08888 2.90853 2.09117 2.12367 2.90671 2.12319 2.09166 2.08949 2.09128 2.91668 2.09069 2.09768 2.09162 2.09263 2.58956 2.07841 2.82099 2.81882 2.70441 2.66372 2.71763 2.67031 2.78680 2.66476 2.66257 2.67537 2.07108 2.67627 2.06551 2.67412 2.07069 2.67415 2.07078 2.68139 2.07090 2.67751 2.07071 2.07080 2.07086 1.94769 1.96976 1.91674 1.92033 1.94479 1.90984 1.93716 1.86489 1.88460 1.90809 1.94007 1.86311 1.93941 1.89594 1.91517 1.96220 1.90187 1.89039 1.90566 1.93517 1.86580 1.92293 1.89538 1.92528 1.91096 1.93138 1.87696 1.95870 1.88450 1.92815 1.92218 1.89933 1.86893 1.95944 1.93130 1.88062 1.89620 1.92623 1.86801 1.92828 1.91458 1.92603 1.91181 1.90697 1.87538 1.90920 1.92643 1.91702 1.93549 1.90781 1.86746 1.91836 1.90813 1.90591 1.93694 1.91463 1.87925 2.23683 1.98805 2.05784 2.16198 2.27935 1.84167 1.90652 2.27944 2.09720 1.89583 2.30475 2.08254 1.88573 2.10819 2.28926 1.89488 2.11324 2.27504 2.07716 2.11321 2.09282 2.08476 2.12039 2.07800 2.07308 2.11240 2.09771 2.07642 2.10882 2.09795 2.10674 2.08994 2.08651 2.10861 2.08677 2.08780 2.10401 2.09220 2.08697 2.10069 2.09302 2.08946 1.03830 -3.08856 -1.00564 -3.07652 -0.92020 1.16272 -1.01145 -3.13315 1.11162 3.07389 0.95218 -1.08624 0.97662 -1.14518 3.10122 -3.12132 1.04006 -0.99673 -1.02339 1.12400 -3.07111 3.09903 -1.03677 1.05130 1.04837 -3.08743 -0.99936 0.92184 -1.19323 3.06624 3.06857 0.95350 -1.07022 -1.17601 2.99210 0.96839 0.98489 -1.10797 3.12232 -1.16289 3.02744 0.97455 3.01182 0.91896 -1.13393 2.70705 -0.46841 -1.44685 1.66087 0.65026 -2.52520 -0.95500 -3.08920 1.13897 1.15791 -0.97630 -3.03131 -3.07402 1.07496 -0.98005 -0.94894 1.16045 -3.05976 1.13447 -3.03933 -0.97635 -3.08279 -0.97340 1.08958 0.96004 -1.15100 3.08217 3.06003 0.94900 -1.10103 -1.17943 2.99272 0.94270 -1.00147 -3.13157 1.09965 1.14028 -0.98982 -3.04178 -3.09981 1.05327 -0.99869 0.97791 3.09079 -1.11793 3.10667 -1.06363 1.01083 -1.12171 0.99118 3.06564 -3.13389 -0.01615 0.04275 -3.12270 3.10758 -0.02618 -0.01522 3.13421 -3.10550 0.04892 0.01554 -3.11323 0.00926 -3.13467 -3.13922 0.00003 3.13381 -0.00912 0.00078 3.14103 -0.01034 3.13856 3.12033 -0.01395 -3.13942 0.01149 0.01611 -3.11616 0.00069 3.13407 -3.13823 -0.00485 -0.00049 3.14099 3.13814 -0.00356 0.00308 -3.14125 -3.12941 0.00944 -0.00115 3.14026 -3.14141 -0.00001 -0.00785 3.13946 3.12465 -0.01122 0.00013 -3.14138 -3.14135 0.00032 0.00544 3.14101 -3.13343 0.00214 0.00070 -3.14097 -3.14071 0.00081 -0.00312 -3.13870 3.13275 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.005440 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.389577e-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 R52 R53 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 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 2 6 7 3 4 25 5 11 26 9 27 28 8 29 30 8 31 32 10 33 34 35 36 10 37 38 39 40 12 41 13 14 15 17 16 18 16 19 20 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4926 1.4882 1.4882 1.5603 1.5467 1.1259 1.5616 1.515 1.1083 1.5424 1.1073 1.1076 1.5438 1.1102 1.1054 1.5392 1.1066 1.1238 1.5382 1.1236 1.1069 1.1057 1.1066 1.5435 1.1063 1.11 1.1068 1.1074 1.3703 1.0999 1.4928 1.4917 1.4311 1.4096 1.4381 1.4131 1.4747 1.4101 1.409 1.4157 1.096 1.4162 1.093 1.415 1.0958 1.4151 1.0958 1.4189 1.0959 1.4169 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 9 9 27 3 3 3 8 8 29 1 1 1 8 8 31 1 1 1 10 10 33 5 5 5 6 6 35 4 4 4 10 10 37 7 7 7 9 9 39 3 3 12 11 11 13 12 12 15 12 12 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 7 3 4 25 4 25 25 5 11 26 11 26 26 9 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 6 35 36 35 36 36 10 37 38 37 38 38 9 39 40 39 40 40 12 41 41 13 14 14 15 17 17 16 18 18 16 19 19 15 20 20 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 111.6026 112.8745 109.8363 110.0263 111.4357 109.4332 110.9771 106.8465 107.9826 109.3258 111.1559 106.7421 111.1337 108.6283 109.7258 112.4324 108.967 108.3083 109.1856 110.878 106.9007 110.184 108.5885 110.3157 109.4842 110.6565 107.5457 112.2233 107.983 110.4802 110.1334 108.8161 107.0762 112.2682 110.6605 107.7568 108.6369 110.3677 107.0225 110.482 109.6933 110.3534 109.5399 109.2615 107.454 109.3898 110.3729 109.8413 110.8955 109.306 107.0 109.9111 109.3275 109.2027 110.9777 109.6997 107.6759 128.1545 113.9128 117.9068 123.8757 130.5915 105.5206 109.2357 130.6014 120.1616 108.623 132.0526 119.3201 108.0454 120.7902 131.1642 108.5673 121.0817 130.3493 119.0111 121.0741 119.9147 119.4464 121.4892 119.0621 118.7775 121.0278 120.1947 118.9684 120.8237 120.2077 120.7074 119.7488 119.5438 120.816 119.5674 119.6157 120.5521 119.8785 119.5694 120.3608 119.9262 119.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 4 4 4 25 25 25 1 1 1 3 3 3 25 25 25 2 2 2 11 11 11 26 26 26 2 2 5 5 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 3 3 41 41 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 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 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 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 4 25 3 4 25 8 31 32 8 31 32 10 33 34 10 33 34 5 11 26 5 11 26 5 11 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 12 41 12 41 12 41 10 37 38 10 37 38 10 37 38 6 35 36 6 35 36 6 35 36 5 35 36 5 35 36 5 35 36 9 39 40 9 39 40 9 39 40 7 39 40 7 39 40 7 39 40 13 14 13 14 15 17 15 17 16 18 16 18 16 19 16 19 21 42 21 42 15 20 15 20 22 43 22 43 14 20 14 20 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 59.4958 -176.9687 -57.6134 -176.228 -52.6926 66.6627 -57.9597 -179.5298 63.6761 176.075 54.5048 -62.2893 55.9426 -65.6224 177.6806 -178.8184 59.6166 -57.0804 -58.6228 64.4294 -175.9442 177.5746 -59.3731 60.2533 60.0865 -176.8612 -57.2348 52.7847 -68.4019 175.6529 175.7782 54.5916 -61.3536 -67.4288 171.3846 55.4393 56.4121 -63.4929 178.8831 -66.6533 173.4417 55.8177 172.5388 52.6338 -64.9902 155.1168 -26.7919 -82.8756 95.2157 37.2839 -144.6248 -54.7056 -176.9846 65.2687 66.3558 -55.9232 -173.6699 -176.1177 61.6032 -56.1435 -54.3558 66.502 -175.2971 65.0058 -174.1364 -55.9355 -176.626 -55.7682 62.4327 54.9989 -65.9502 176.5879 175.3301 54.381 -63.0809 -67.5837 171.4673 54.0053 -57.3814 -179.4238 63.003 65.3336 -56.7088 -174.2819 -177.6169 60.3407 -57.2325 56.0341 177.0901 -64.0492 177.9997 -60.9443 57.9164 -64.268 56.788 175.6487 -179.4996 -0.9585 2.4748 -178.984 177.9917 -1.5779 -0.8586 179.5718 -177.8694 2.9063 0.8736 -178.3507 0.5254 -179.6055 -179.8526 0.0166 179.5649 -0.5256 0.0349 179.9444 -0.5788 179.8422 178.7606 -0.8184 -179.9029 0.651 0.9401 -178.506 0.0343 179.5612 -179.8164 -0.2895 -0.0375 179.9546 179.7972 -0.2107 0.1838 -179.971 -179.2926 0.5526 -0.0653 179.9168 -179.9759 0.0062 -0.4541 179.8842 179.0055 -0.6561 0.0072 -179.9859 -179.985 0.022 0.3178 179.9646 -179.5284 0.1184 0.0447 -179.9622 -179.9375 0.0556 -0.1863 -179.8338 179.4752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2527999999998 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AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492641 0.000000 2.501519 1.560293 0.000000 2.511473 1.546654 2.560176 0.000000 2.947057 2.546705 1.561576 3.928144 0.000000 1.488246 2.465472 2.938439 3.841365 2.532793 0.000000 1.488187 2.483868 3.850817 2.917227 4.347601 2.435710 0.000000 2.513288 2.953313 2.546615 4.403149 1.543755 1.539160 3.821283 0.000000 2.958560 2.567417 3.943889 1.542370 5.113950 4.333188 2.522953 5.305199 0.000000 2.513078 2.958752 4.372740 2.518296 5.291114 3.821903 1.538178 5.024490 1.543451 0.000000 3.017856 2.536892 1.514959 3.013697 2.537621 3.617383 4.356557 3.073327 4.410291 4.650921 0.000000 4.383061 3.831036 2.595740 4.111178 3.383229 4.876330 5.711523 4.065351 5.561889 5.901285 1.370315 0.000000 5.312955 5.006490 3.969474 5.076328 4.713044 5.867679 6.527874 5.100492 6.390140 6.567004 2.527136 1.492754 0.000000 5.511982 4.710788 3.277391 5.018939 3.827302 5.854880 6.880197 4.854742 6.547797 7.102017 2.600550 1.491679 2.375940 0.000000 6.629412 6.172026 4.973349 6.213166 5.611295 7.106683 7.886449 6.181188 7.593432 7.907947 3.692560 2.384113 1.431105 2.365048 0.000000 6.729146 6.025165 4.648639 6.183352 5.175175 7.099943 8.070100 6.056624 7.675913 8.189682 3.722120 2.379766 2.351669 1.438090 1.474709 0.000000 5.395315 5.408559 4.688257 5.363989 5.453027 6.038814 6.424196 5.489460 6.446498 6.358797 3.174758 2.637029 1.409571 3.765549 2.462121 3.689053 0.000000 5.845666 4.840036 3.375414 5.287782 3.686027 6.041508 7.211715 5.007460 6.821557 7.538161 3.330208 2.654346 3.773420 1.413061 3.697854 2.460701 5.142225 0.000000 7.779974 7.434731 6.316860 7.376497 6.945737 8.281658 8.967171 7.381645 8.670646 8.901475 4.956414 3.723302 2.470330 3.750175 1.410117 2.626927 2.861174 5.027999 0.000000 7.978512 7.167670 5.741642 7.329338 6.143838 8.276247 9.336400 7.151833 8.842342 9.466346 5.012101 3.720892 3.733233 2.478992 2.617345 1.408966 5.016525 2.857609 3.315131 0.000000 6.754880 6.809984 6.089227 6.672472 6.813607 7.381792 7.709380 6.807900 7.682967 7.555309 4.574281 3.877378 2.434481 4.748607 2.815204 4.268350 1.415705 6.161124 2.461104 5.402216 0.000000 7.247914 6.202012 4.764157 6.588018 4.950655 7.388012 8.605457 6.286411 8.110213 8.908310 4.721580 3.891257 4.748742 2.443343 4.269892 2.813640 6.157444 1.416192 5.407337 2.456978 6.987618 0.000000 7.824315 7.700115 6.780730 7.566111 7.457684 8.392352 8.880006 7.644512 8.701153 8.736872 5.302617 4.297584 2.823932 4.743619 2.431457 3.860142 2.463575 6.115165 1.415048 4.707806 1.418938 6.673632 0.000000 8.196805 7.235337 5.780933 7.496462 6.042953 8.395655 9.566862 7.244688 9.027471 9.780058 5.411041 4.305828 4.736231 2.836757 3.856877 2.432870 6.108889 2.463536 4.709885 1.415061 6.672017 1.416880 6.084499 0.000000 2.148022 1.125931 2.172670 2.176032 2.743202 2.702071 2.799206 3.288224 2.858623 3.409787 3.481246 4.694754 5.982390 5.348507 7.059096 6.735506 6.486864 5.193799 8.373253 7.760193 7.893915 6.465439 8.730846 7.636066 0.000000 3.431908 2.158510 1.108314 2.758936 2.184618 3.908140 4.633438 3.494880 4.212414 4.972759 2.157981 2.818531 4.271746 3.045858 5.041699 4.453946 5.196427 2.803067 6.426794 5.370464 6.543760 4.098244 7.065722 5.217197 2.432194 0.000000 2.822843 2.175215 2.743735 1.107310 4.205597 4.198282 3.352766 4.588537 2.174295 2.800375 2.589512 3.540401 4.256943 4.615678 5.435820 5.613493 4.404924 5.165232 6.499525 6.839253 5.659249 6.472300 6.584933 7.202795 3.089072 3.048954 0.000000 3.450147 2.166812 2.788782 1.107569 4.203358 4.624428 3.912444 5.001997 2.196180 3.492422 3.382757 4.250644 5.313134 4.861029 6.261861 6.028601 5.814619 4.929017 7.465613 7.030262 7.090626 6.108901 7.820439 7.056555 2.449963 2.525993 1.779303 0.000000 3.348504 2.793939 2.185508 4.205563 1.110233 2.813291 4.550565 2.181548 5.257759 5.556147 3.481175 4.329876 5.728980 4.579716 6.561283 5.974100 6.515023 4.132370 7.927655 6.811485 7.885916 5.267534 8.504138 6.504633 2.519438 2.453481 4.729404 4.339313 0.000000 3.950608 3.514903 2.204315 4.751907 1.105385 3.498343 5.394398 2.192943 6.058053 6.281539 2.762844 3.157359 4.443559 3.275381 5.116674 4.535649 5.354238 3.047479 6.442100 5.379922 6.626685 4.195632 7.091603 5.232374 3.759295 2.558167 4.884577 4.910145 1.787299 0.000000 2.111013 3.408359 3.928753 4.619889 3.495540 1.106611 2.609247 2.183149 4.896376 4.049952 4.348575 5.564634 6.361814 6.653201 7.652023 7.804277 6.319974 6.965204 8.722391 9.027795 7.576915 8.313729 8.680055 9.247712 3.709702 4.951652 4.860137 5.515367 3.834179 4.345220 0.000000 2.155969 2.765547 3.388030 4.171384 2.830569 1.123814 2.718916 2.178935 4.516284 4.155214 4.397135 5.650817 6.777036 6.463744 7.955299 7.791771 7.059882 6.424558 9.192981 8.880672 8.427394 7.709320 9.392971 8.837946 2.520054 4.155728 4.770225 4.814453 2.651902 3.840843 1.793853 0.000000 2.158004 2.806847 4.245199 3.347016 4.575763 2.699367 1.123556 4.156970 2.796454 2.175533 5.056573 6.423564 7.387462 7.452025 8.696040 8.730209 7.412377 7.588787 9.848580 9.925909 8.733808 8.939187 9.856191 10.012023 2.654054 4.889419 4.052048 4.152743 4.503798 5.674463 2.964833 2.495301 0.000000 2.108228 3.418818 4.607462 3.917697 4.903352 2.626698 1.106878 4.044483 3.491378 2.185477 4.928662 6.249012 6.914433 7.506090 8.315131 8.627705 6.635217 7.937434 9.309824 9.937334 7.842519 9.345177 9.091972 10.251912 3.787561 5.506288 4.171345 4.958772 5.187013 5.899747 2.311433 3.028845 1.793237 0.000000 2.814932 3.398411 2.836023 4.644371 2.180867 2.174858 4.144414 1.105702 5.598899 5.200056 2.772848 3.610936 4.388730 4.570152 5.510420 5.600509 4.628249 5.011812 6.604138 6.777407 5.881354 6.297444 6.753418 7.072498 4.013652 3.856709 4.564003 5.319912 3.094496 2.502227 2.479477 3.093416 4.723044 4.225253 0.000000 3.456802 3.937586 3.513442 5.437581 2.190031 2.171970 4.604747 1.106647 6.272153 5.935906 4.089672 4.941094 5.944708 5.564808 6.922983 6.723820 6.356396 5.581254 8.095920 7.714716 7.612792 6.741238 8.392668 7.716859 4.069640 4.340573 5.683476 5.992123 2.498145 2.555178 2.531771 2.460608 4.785158 4.699588 1.783611 0.000000 3.966237 3.524151 4.742394 2.188831 6.045125 5.389491 3.494070 6.302069 1.106341 2.196430 5.014295 6.016164 6.694959 6.977766 7.836403 7.987548 6.679838 7.319955 8.818709 9.128404 7.805723 8.548413 8.796311 9.372661 3.861036 4.888755 2.490880 2.553132 6.232385 6.922113 5.911884 5.619301 3.809206 4.349889 6.505026 7.304408 0.000000 3.360474 2.860376 4.307401 2.184788 5.308078 4.517055 2.792713 5.570992 1.110036 2.178829 5.079531 6.261091 7.237906 7.109942 8.397624 8.329232 7.410554 7.180665 9.546527 9.421237 8.688811 8.421870 9.667823 9.454823 2.698529 4.453614 3.093022 2.512185 5.217383 6.303843 5.136594 4.420041 2.601230 3.809016 6.056706 6.432550 1.781651 0.000000 3.457954 3.967649 5.436368 3.492732 6.283748 4.605100 2.172098 5.935743 2.197841 1.106831 5.756936 7.003007 7.627326 8.203021 8.973225 9.282998 7.340049 8.616727 9.926831 10.557602 8.476739 9.977185 9.696022 10.864272 4.242661 6.002728 3.818141 4.357029 6.461445 7.306384 4.684842 4.802124 2.475343 2.517530 6.149211 6.769125 2.558856 2.510050 0.000000 2.786677 3.343896 4.511555 2.788396 5.513015 4.140765 2.170886 5.171156 2.181925 1.107370 4.417262 5.559499 5.992300 6.875194 7.358615 7.822695 5.593611 7.509055 8.232219 9.152577 6.696602 8.885207 7.933618 9.620911 4.067338 5.185382 2.614162 3.815713 5.976627 6.402624 4.257812 4.721417 3.091421 2.495808 5.108986 6.140771 2.520463 3.094824 1.787638 0.000000 2.612413 2.624199 2.203546 2.970223 3.125430 3.386150 3.807419 3.151571 4.114534 4.040185 1.099864 2.120913 2.730678 3.547426 4.103118 4.472717 2.849828 4.409847 5.184559 5.837657 4.251811 5.785068 5.233421 6.384052 3.711297 3.043281 2.360336 3.642130 4.082002 3.524521 3.896895 4.326290 4.684447 4.223158 2.660422 4.211654 4.698923 4.922680 5.120123 3.625705 0.000000 4.638543 4.873474 4.424878 4.837764 5.208304 5.349734 5.542282 5.026030 5.755780 5.476797 2.992356 2.953160 2.186950 4.319938 3.463291 4.537795 1.095964 5.600591 3.957067 5.918066 2.180119 6.762499 3.453667 6.898211 5.986602 5.100053 3.883074 5.466714 6.256350 5.313332 5.525868 6.406848 6.580593 5.666537 4.164703 5.936483 6.030112 6.747065 6.417965 4.659215 2.310206 0.000000 5.243841 4.158529 2.760376 4.768946 2.957250 5.365851 6.576175 4.421486 6.256643 7.003369 3.200798 2.988312 4.346140 2.192011 4.556650 3.464661 5.617228 1.093013 5.937769 3.950183 6.780095 2.168893 6.915158 3.444277 4.333595 2.067251 4.863881 4.391011 3.197713 2.472159 6.361297 5.603147 6.825751 7.351625 4.651238 4.969330 6.854087 6.482718 8.052105 7.121023 4.294201 5.885053 0.000000 8.772022 8.345062 7.153082 8.283814 7.729268 9.234937 9.989240 8.259257 9.614749 9.923265 5.873122 4.569830 3.468766 4.290281 2.186778 2.950584 3.956907 5.407728 1.095752 3.153334 3.453536 5.507505 2.182359 4.559549 9.233709 7.154685 7.440820 8.278342 8.665277 7.129249 9.711271 10.109450 10.839691 10.362524 7.516578 8.920737 9.738791 10.459865 10.955413 9.279031 6.199275 5.052772 6.410407 0.000000 8.907115 8.152662 6.752425 8.245684 7.165578 9.225977 10.248945 8.092139 9.733274 10.324569 5.904605 4.561770 4.264533 3.475643 2.930973 2.183619 5.390162 3.953389 3.141931 1.095801 5.495608 3.450076 4.549433 2.182551 8.794097 6.422168 7.673369 7.965807 7.872022 6.387767 9.924970 9.880758 10.890664 10.809655 7.632426 8.643763 9.957987 10.364936 11.408645 9.934138 6.637911 6.388282 5.045874 2.626414 0.000000 7.123783 7.352301 6.804798 7.160770 7.527889 7.779208 7.928287 7.345521 8.002779 7.710500 5.305572 4.798410 3.428754 5.786435 3.911001 5.362645 2.178244 7.194513 3.448524 6.492101 1.095860 8.065995 2.178936 7.767811 8.464805 7.349255 6.116987 7.683138 8.607474 7.430984 7.838669 8.861729 9.003328 7.939463 6.375894 8.142831 8.075947 9.052141 8.543945 6.759452 4.791230 2.506038 7.756267 4.351245 6.546289 0.000000 7.731577 6.612203 5.243854 7.059993 5.290309 7.785675 9.054639 6.707898 8.538755 9.413460 5.471816 4.813063 5.787678 3.434945 5.364171 3.909357 7.190893 2.176642 6.496906 3.445681 8.065860 1.095763 7.769257 2.177783 6.696135 4.470412 7.095696 6.490204 5.387763 4.559029 8.759589 7.959700 9.263733 9.839355 6.873636 7.064004 9.008961 8.718397 10.452129 9.503620 6.563792 7.737809 2.487858 6.557700 4.349718 9.138794 0.000000 8.844048 8.764074 7.872917 8.584234 8.536030 9.412890 9.852461 8.675346 9.665887 9.662490 6.389193 5.392169 3.919650 5.779033 3.427474 4.786442 3.450607 7.124886 2.179011 5.456725 2.179172 7.582837 1.095811 6.865211 9.806279 8.156176 7.575068 8.842872 9.588552 8.152129 9.645935 10.432976 10.854434 10.015672 7.750341 9.396887 9.705041 10.658188 10.584563 8.807514 6.273693 4.349895 7.963383 2.512039 5.109439 2.500053 8.674013 0.000000 9.254462 8.259926 6.813498 8.509698 7.013773 9.417964 10.621685 8.239912 10.031958 10.833091 6.501512 5.400119 5.769100 3.932517 4.779606 3.428488 7.116881 3.451418 5.454102 2.179562 7.578835 2.178890 6.861816 1.095843 8.600823 6.195268 8.244189 8.008102 7.398997 6.168488 10.280676 9.814874 11.031834 11.321477 8.096269 8.649719 10.354261 10.420592 11.910682 10.692771 7.479680 7.945961 4.339278 5.113844 2.513099 8.670174 2.501533 7.544908 0.000000 0.3698679 0.1493316 0.1246995 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= 283 283 283 284 284 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= 18915 NPrTT= 95845 LenC2= 16508 LenP2D= 51702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.85D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -944.508712942656 -944.649640024956 -0.140927082301 -944.870315914308 -0.220675889352 -944.867470229723 0.002845684585 -944.888103357637 -0.020633127914 -944.890149907951 -0.002046550314 -944.890222337202 -0.000072429250 -944.890234153877 -0.000011816675 -944.890278672120 -0.000044518243 -944.890278837755 -0.000000165635 -944.890279229778 -0.000000392023 -944.890279504088 -0.000000274310 -944.890279540076 -0.000000035988 -944.890279541182 -0.000000001106 -944.890279541414 -0.000000000232 -944.890279541499 -0.000000000085 -944.890279541457 0.000000000041 -944.890279541 17 9.405314612393e+02 -6.156360426622e+03 2.289507073231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96100761e-01 -2.89762739e-01 4.14330602e-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 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 0.012328831 -0.011585430 0.001197600 -0.006162626 0.005990034 0.000536542 0.001724861 -0.009991799 -0.008317003 -0.000650478 -0.000168430 -0.000863018 -0.004619179 -0.007249549 0.005519462 -0.006412825 0.012740361 0.000383602 -0.008750642 0.011669822 0.003231466 -0.000116012 0.003726736 0.006785697 -0.000742552 0.002001324 -0.007649772 0.004047927 0.004838005 -0.000250774 0.025826769 0.003107278 0.000528943 -0.028532644 0.003743147 -0.003383964 -0.003500581 -0.014719538 -0.002464261 -0.001852153 0.014696360 0.002176372 0.014658948 -0.010582521 0.000127349 0.013204474 0.012025722 0.004084390 0.003523642 0.009061124 0.002136491 0.006373615 -0.013786350 -0.001090908 -0.009653549 0.005339996 -0.000441951 -0.009111166 -0.005380303 -0.002323606 0.011198681 0.009884550 0.003328101 0.011233674 -0.009595649 -0.000499667 -0.014898629 0.000269656 -0.002086014 -0.014276644 -0.000843668 -0.002144162 0.001356002 0.000384921 0.001375876 0.008877144 0.011399039 0.005096496 0.001348709 -0.000900402 0.002117689 -0.000561337 -0.002890060 0.000489428 0.003226759 -0.001406466 -0.000629052 0.000138028 -0.000043968 -0.000302393 -0.000369227 -0.002016420 -0.002320482 0.002588659 -0.004491964 -0.003218211 0.000958838 -0.005709986 0.000000232 -0.000826954 -0.002918781 -0.000707723 0.001843948 -0.000946302 -0.001327244 0.001010589 -0.001185203 0.000605961 -0.000130877 0.000566563 -0.000906343 0.001644029 -0.001987212 0.001571882 0.002405579 -0.000270565 -0.000003893 -0.000589157 -0.001507743 0.000995836 -0.001579063 0.001049768 -0.000409967 0.005026225 0.002291122 0.001190236 -0.003666639 -0.004489525 0.000481601 -0.005819186 -0.001305138 -0.001096534 -0.005718891 0.001265128 -0.000603874 0.000113669 0.004914200 0.000867248 0.000595618 -0.004905145 -0.000848108 -0.003457766 0.003870317 0.000170001 -0.003256440 -0.003957059 -0.001109578 0.028532644 0.006366009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -944.899598035502 -944.899834228346 -0.000236192844 -944.899833711276 0.000000517070 -944.899964543754 -0.000130832479 -944.899963425491 0.000001118263 -944.899965203859 -0.000001778368 -944.899965235831 -0.000000031972 -944.899965276428 -0.000000040597 -944.899965277310 -0.000000000882 -944.899965277690 -0.000000000381 -944.899965277698 -0.000000000008 -944.899965277691 0.000000000007 -944.899965278 12 9.398364090002e+02 -6.126298301572e+03 2.274845404353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.986960 -9.924582 -9.915010 -9.914933 -9.909633 -9.907370 -9.906783 -9.905764 -9.903499 -9.903201 -9.903012 -9.902951 -9.902695 -9.901835 -9.901698 -9.900496 -9.900297 -9.900096 -9.899980 -9.894909 -9.890376 -9.890094 -9.889855 -9.887640 -0.844135 -0.804812 -0.760902 -0.743393 -0.726067 -0.719201 -0.692725 -0.681419 -0.668171 -0.660398 -0.641421 -0.634879 -0.586109 -0.568656 -0.562254 -0.555295 -0.546099 -0.523476 -0.512495 -0.505204 -0.492948 -0.473542 -0.450753 -0.441181 -0.434034 -0.425500 -0.411061 -0.408328 -0.402012 -0.394765 -0.391094 -0.384094 -0.381212 -0.375769 -0.370044 -0.368226 -0.360974 -0.358180 -0.353950 -0.346098 -0.342063 -0.321431 -0.320734 -0.316431 -0.309270 -0.308067 -0.306023 -0.297767 -0.293191 -0.288160 -0.285362 -0.279195 -0.271771 -0.270298 -0.262553 -0.253340 -0.246070 -0.220544 -0.191282 -0.189340 -0.166089 -0.078207 -0.053738 -0.023365 0.005199 0.031376 0.074097 0.084677 0.087330 0.096027 0.102333 0.105007 0.106810 0.111048 0.115681 0.117352 0.124100 0.126656 0.132710 0.134505 0.135692 0.136172 0.140532 0.141102 0.145363 0.156745 0.161602 0.166794 0.171149 0.172516 0.180006 0.181256 0.184053 0.189779 0.190667 0.199986 0.201199 0.203453 0.210322 0.211902 0.214171 0.218461 0.221630 0.227687 0.230599 0.233866 0.238816 0.242413 0.249108 0.255054 0.262519 0.265369 0.271182 0.275175 0.280589 0.289614 0.293381 0.295207 0.298392 0.300801 0.307520 0.317844 0.325469 0.328767 0.332546 0.337301 0.341397 0.345188 0.348930 0.356149 0.356712 0.359689 0.365605 0.367754 0.370864 0.377277 0.383480 0.384098 0.386257 0.392451 0.397756 0.401179 0.407044 0.412518 0.417669 0.420106 0.422854 0.427124 0.436235 0.442539 0.446797 0.449485 0.454946 0.465349 0.471497 0.474529 0.477276 0.484732 0.490991 0.499954 0.504633 0.517512 0.523982 0.537551 0.546513 0.549025 0.552186 0.579874 0.589189 0.594770 0.602030 0.603086 0.609351 0.611785 0.621661 0.634279 0.643252 0.651268 0.664251 0.666927 0.672454 0.682141 0.711429 0.733071 0.768104 0.787864 0.809325 0.826607 0.841328 0.851030 0.864659 0.872507 0.885550 0.901838 0.924433 0.934160 0.947192 0.955071 0.964948 0.971398 0.983474 0.989545 0.995737 1.006636 1.010147 1.021946 1.033194 1.038213 1.049382 1.062527 1.072632 1.103134 1.115910 1.130786 1.136346 1.144106 1.153817 1.159367 1.167835 1.170122 1.176208 1.193021 1.198235 1.207849 1.211712 1.215125 1.232169 1.242892 1.256789 1.279246 1.288102 1.302427 1.358744 1.395338 1.410479 1.447134 1.454806 1.462430 1.475969 1.530996 1.573812 1.618571 22.304272 22.459811 22.482421 22.517829 22.563932 22.577583 22.589497 22.601632 22.612869 22.621218 22.635464 22.639611 22.677895 22.683480 22.686486 22.695957 22.721591 22.727602 22.733686 22.750890 22.797138 22.818399 22.835642 31.575450 22.048732 15.958550 15.958006 15.958184 15.952925 15.952256 15.956761 15.952022 15.951884 15.951742 15.955637 15.954206 15.953500 15.955771 15.954628 15.955594 15.954183 15.955762 15.955781 15.957400 15.958171 15.957209 15.957479 15.956606 1.645043 1.468611 1.493087 1.432833 1.388057 1.491212 1.576620 1.468436 1.626692 1.550577 1.664928 1.558020 1.488115 1.461185 1.440872 1.482765 1.419932 1.537734 1.413597 1.309901 1.255413 1.177117 1.202426 1.205436 1.128993 1.226396 1.185813 1.031556 1.225313 1.127432 1.257857 1.190069 1.132033 1.183278 1.232912 1.400885 1.302600 1.231920 1.045490 1.252439 1.327876 1.326747 1.240774 1.239043 0.976368 1.400332 1.344536 1.240562 1.241493 1.312177 1.439293 1.135712 1.336607 1.237202 1.334106 1.462336 1.112315 1.153878 1.248500 1.239847 1.631911 1.398242 1.347906 1.473643 1.484819 1.531688 1.156518 1.266496 1.049602 1.235045 1.153704 1.133528 1.200688 1.201997 1.337343 1.232774 1.260936 1.209335 1.162433 1.156929 1.214336 1.207417 1.248258 1.805156 1.461901 1.152885 1.213229 1.124312 1.341526 1.411298 1.170769 1.343322 1.215848 1.505658 1.410676 1.431334 1.327384 1.189867 1.360947 1.219138 1.452200 1.504189 1.443198 1.125215 1.307673 1.358695 1.323011 1.396934 1.252930 1.515498 1.326198 1.305524 1.351148 1.486902 1.496601 1.520479 1.463544 1.405528 1.341210 1.533720 1.421109 1.608831 1.570934 1.617029 1.730225 1.668429 1.747617 1.753687 1.327470 1.662607 1.891032 1.997039 1.652775 1.700610 1.719185 1.519858 1.718560 1.912932 1.994216 1.745147 1.688261 2.000386 1.944174 1.885060 2.064325 1.753290 2.071506 2.070309 2.066741 2.215477 2.075588 2.263739 2.015986 2.400965 2.262132 2.013141 1.720460 1.954859 1.762871 2.121166 1.793632 1.843010 2.321045 1.957097 1.918252 2.152246 1.818860 1.937286 2.084557 2.184610 2.189296 1.817428 2.556408 2.941034 1.998530 2.168253 2.331023 1.914012 2.715988 1.973530 3.097776 2.182810 2.323142 2.731832 2.697327 2.182234 2.402257 2.322652 2.930712 2.365581 2.397494 2.665456 2.560463 2.733067 2.950168 2.824353 2.884316 2.891273 2.971434 2.897120 2.827646 2.933313 2.930279 2.861408 2.936629 2.897737 2.968151 2.845300 2.815172 2.654927 2.998107 2.858841 2.676347 2.689625 2.820668 2.633929 2.776311 2.641447 2.659821 2.731402 2.783019 2.695203 2.834801 2.903267 2.700613 2.749810 2.811310 2.857976 2.839848 3.051123 2.837516 3.048156 2.868288 2.887362 2.763979 2.911426 2.919200 2.886759 2.902306 3.173929 3.143985 4.101084 57.410128 57.407022 57.412383 57.408780 57.418714 57.409067 57.409326 57.402775 57.406901 57.402316 57.406665 57.405538 57.381034 57.385324 57.386560 57.386184 57.402462 57.393441 57.404337 57.396960 57.397820 57.384544 57.389308 80.072338 9.398364090002D+02 PT5888.600S 2017-10-13T22:34:53.000+02:00 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 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 -0.123812 -0.072132 -0.158779 -0.444817 -0.463947 -0.376077 -0.370282 -0.424316 -0.425940 -0.397758 -0.359114 0.403999 -0.004007 0.039360 0.179204 0.172142 -0.409375 -0.331180 -0.425365 -0.442258 -0.254853 -0.312452 -0.249400 -0.236305 0.201253 0.191482 0.233145 0.201746 0.203969 0.239279 0.211647 0.182164 0.178728 0.209994 0.226843 0.200686 0.215322 0.194198 0.193746 0.205468 0.298660 0.250397 0.225897 0.251994 0.253877 0.228530 0.228997 0.229703 0.229738 0.00000 -9.90737 -9.90678 -9.90576 -9.90350 -9.90320 -9.90301 -9.90295 -9.90270 -9.90184 -9.90170 -9.90050 -9.90030 -9.90010 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45 46 47 48 49 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.111658 -0.080356 -0.161532 -0.447041 -0.469654 -0.374385 -0.362187 -0.409730 -0.420371 -0.394211 -0.331829 0.373109 0.004691 0.047673 0.157698 0.147084 -0.392625 -0.348289 -0.408827 -0.425412 -0.251778 -0.292861 -0.245413 -0.236264 0.194206 0.215576 0.232600 0.199155 0.197208 0.244694 0.213325 0.171900 0.167060 0.211456 0.227162 0.198248 0.216057 0.190501 0.194036 0.203530 0.278188 0.243722 0.244455 0.244484 0.246690 0.224330 0.224335 0.225272 0.225976 0.00000 8.57378897e-01 -2.53389821e-01 3.25577924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1792 -0.6441 0.0828 2.2739 -127.3080 -132.5985 -146.9506 -0.5197 1.4429 0.6659 8.3110 3.0206 -11.3316 -0.5197 1.4429 0.6659 -90.1777 11.6663 8.0357 -35.7827 6.8419 -6.9883 10.5943 3.8266 -0.0080 -5.2997 -7850.8647 -2716.5785 -1159.3941 -126.1285 46.6559 -166.3115 94.7301 1.7517 35.1250 -1776.0015 -1649.9608 -741.4847 33.2181 8.8465 -48.0043 0 -944.8999653 3.069E-9 2.343E-5 6.1790572,2.2457115,-8.4247686,-0.3863722,1.0727389,0.4951074 C01 [X(C23H25N1)] 0.8573789 -0.2533898 0.0325578 @ -0.000065645 0.000072682 0.000010877 -0.000060095 -0.000064280 -0.000030456 0.000070405 -0.000021114 -0.000000988 0.000004504 0.000010271 -0.000008469 0.000012840 0.000011492 0.000020774 0.000005969 -0.000045220 0.000080142 0.000087407 0.000022640 -0.000032191 -0.000002042 0.000012133 -0.000037303 -0.000000576 0.000012587 0.000002697 -0.000010750 -0.000002302 0.000003468 0.000004781 0.000030579 0.000034742 -0.000020303 -0.000031117 -0.000114503 -0.000014484 0.000001064 0.000046953 0.000004975 0.000017712 0.000083229 0.000012170 -0.000014191 -0.000010145 0.000004878 0.000019172 -0.000010233 0.000013949 -0.000018719 0.000001867 0.000015428 -0.000003163 -0.000000649 -0.000010185 -0.000019649 -0.000003262 -0.000001312 0.000012417 -0.000007796 -0.000026280 0.000013988 0.000004116 -0.000009211 -0.000021065 0.000002209 0.000005641 0.000025080 0.000000642 0.000005743 -0.000023467 0.000002171 0.000010420 0.000013224 0.000005061 -0.000008997 -0.000004215 0.000001843 0.000010067 -0.000001675 -0.000004119 0.000002535 0.000003716 -0.000002942 0.000007344 -0.000015040 0.000002820 0.000006275 0.000000014 -0.000006806 -0.000009650 0.000007218 -0.000016549 0.000000506 0.000008258 -0.000014516 -0.000009319 -0.000004134 0.000003642 -0.000017592 -0.000000324 -0.000011595 0.000005787 0.000008517 0.000002024 0.000000758 -0.000000263 0.000005129 0.000001576 0.000001102 -0.000003055 -0.000000546 -0.000006831 -0.000002821 0.000000825 0.000007754 -0.000002609 -0.000002263 0.000003899 0.000000474 -0.000009306 -0.000009014 0.000023887 -0.000000145 0.000011964 -0.000007991 0.000007556 -0.000004641 -0.000017288 -0.000012772 0.000001050 0.000004530 -0.000009569 -0.000009347 0.000005980 0.000006129 0.000003822 -0.000002805 0.000016719 -0.000005444 -0.000002313 -0.000014899 -0.000006191 0.000001117 -0.000009244 -0.000000950 0.000001010 290.2527999999998 AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184506 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 290.2527999999998 0 1 AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30494.inp" -scrdir="/scratch/" chk=000184506-Freq.chk nprocshared=4 mem=3GB #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 000184506 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 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000257 0.000064 0.055692 0.017038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.186978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.7165312082 290 676 290 85 85 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 0 290.2527999999998 AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492641 0.000000 2.501519 1.560293 0.000000 2.511474 1.546655 2.560176 0.000000 2.947057 2.546705 1.561576 3.928144 0.000000 1.488246 2.465472 2.938439 3.841366 2.532794 0.000000 1.488187 2.483868 3.850817 2.917228 4.347601 2.435710 0.000000 2.513288 2.953313 2.546615 4.403150 1.543755 1.539160 3.821283 0.000000 2.958560 2.567418 3.943890 1.542370 5.113951 4.333189 2.522953 5.305199 0.000000 2.513078 2.958753 4.372740 2.518296 5.291114 3.821904 1.538178 5.024490 1.543451 0.000000 3.017855 2.536892 1.514959 3.013697 2.537621 3.617383 4.356557 3.073326 4.410291 4.650921 0.000000 4.383061 3.831036 2.595741 4.111178 3.383229 4.876330 5.711523 4.065351 5.561889 5.901285 1.370315 0.000000 5.312954 5.006490 3.969474 5.076327 4.713043 5.867678 6.527873 5.100491 6.390140 6.567004 2.527136 1.492753 0.000000 5.511982 4.710789 3.277392 5.018939 3.827302 5.854880 6.880198 4.854742 6.547798 7.102017 2.600550 1.491679 2.375939 0.000000 6.629412 6.172027 4.973349 6.213166 5.611295 7.106683 7.886449 6.181188 7.593432 7.907947 3.692560 2.384113 1.431105 2.365048 0.000000 6.729145 6.025165 4.648639 6.183352 5.175174 7.099942 8.070099 6.056623 7.675913 8.189682 3.722120 2.379766 2.351668 1.438089 1.474709 0.000000 5.395315 5.408559 4.688257 5.363989 5.453026 6.038814 6.424196 5.489460 6.446498 6.358797 3.174758 2.637028 1.409570 3.765548 2.462121 3.689053 0.000000 5.845666 4.840036 3.375414 5.287782 3.686026 6.041508 7.211715 5.007460 6.821557 7.538161 3.330208 2.654346 3.773419 1.413061 3.697853 2.460701 5.142224 0.000000 7.779974 7.434731 6.316860 7.376496 6.945737 8.281658 8.967171 7.381645 8.670647 8.901475 4.956414 3.723302 2.470330 3.750174 1.410117 2.626927 2.861174 5.027999 0.000000 7.978512 7.167670 5.741643 7.329338 6.143838 8.276247 9.336400 7.151833 8.842343 9.466346 5.012101 3.720892 3.733233 2.478992 2.617345 1.408966 5.016524 2.857609 3.315130 0.000000 6.754879 6.809985 6.089227 6.672472 6.813607 7.381792 7.709380 6.807900 7.682967 7.555309 4.574281 3.877378 2.434481 4.748607 2.815204 4.268349 1.415705 6.161124 2.461104 5.402216 0.000000 7.247914 6.202012 4.764157 6.588018 4.950655 7.388012 8.605457 6.286410 8.110213 8.908310 4.721580 3.891258 4.748742 2.443343 4.269893 2.813641 6.157444 1.416192 5.407338 2.456979 6.987618 0.000000 7.824314 7.700115 6.780729 7.566110 7.457684 8.392352 8.880005 7.644512 8.701153 8.736872 5.302617 4.297584 2.823932 4.743618 2.431456 3.860141 2.463575 6.115164 1.415048 4.707806 1.418938 6.673632 0.000000 8.196805 7.235337 5.780933 7.496462 6.042952 8.395655 9.566862 7.244688 9.027472 9.780058 5.411041 4.305827 4.736231 2.836757 3.856876 2.432871 6.108889 2.463536 4.709884 1.415061 6.672016 1.416880 6.084498 0.000000 2.148023 1.125931 2.172670 2.176033 2.743202 2.702071 2.799207 3.288223 2.858624 3.409787 3.481245 4.694753 5.982389 5.348508 7.059096 6.735506 6.486863 5.193798 8.373253 7.760193 7.893915 6.465438 8.730845 7.636066 0.000000 3.431908 2.158510 1.108314 2.758936 2.184618 3.908140 4.633438 3.494880 4.212414 4.972758 2.157981 2.818532 4.271746 3.045859 5.041699 4.453946 5.196427 2.803067 6.426794 5.370465 6.543759 4.098244 7.065721 5.217197 2.432193 0.000000 2.822844 2.175216 2.743735 1.107309 4.205598 4.198283 3.352767 4.588537 2.174296 2.800376 2.589512 3.540401 4.256942 4.615678 5.435819 5.613493 4.404924 5.165232 6.499524 6.839253 5.659249 6.472300 6.584932 7.202794 3.089073 3.048953 0.000000 3.450146 2.166812 2.788782 1.107569 4.203358 4.624428 3.912444 5.001997 2.196180 3.492421 3.382757 4.250644 5.313134 4.861030 6.261861 6.028601 5.814619 4.929018 7.465613 7.030263 7.090626 6.108901 7.820439 7.056555 2.449963 2.525993 1.779303 0.000000 3.348504 2.793939 2.185507 4.205563 1.110233 2.813292 4.550565 2.181548 5.257760 5.556147 3.481175 4.329875 5.728979 4.579716 6.561283 5.974099 6.515023 4.132369 7.927655 6.811485 7.885916 5.267533 8.504138 6.504632 2.519438 2.453480 4.729404 4.339312 0.000000 3.950608 3.514903 2.204314 4.751907 1.105385 3.498343 5.394398 2.192943 6.058053 6.281539 2.762844 3.157359 4.443559 3.275381 5.116674 4.535649 5.354238 3.047478 6.442100 5.379922 6.626685 4.195632 7.091603 5.232374 3.759295 2.558167 4.884577 4.910145 1.787298 0.000000 2.111013 3.408358 3.928753 4.619889 3.495540 1.106610 2.609246 2.183149 4.896376 4.049952 4.348575 5.564633 6.361814 6.653201 7.652023 7.804276 6.319974 6.965204 8.722391 9.027795 7.576915 8.313729 8.680055 9.247711 3.709702 4.951652 4.860137 5.515367 3.834179 4.345220 0.000000 2.155969 2.765547 3.388030 4.171385 2.830570 1.123814 2.718916 2.178935 4.516284 4.155214 4.397135 5.650818 6.777036 6.463744 7.955299 7.791771 7.059882 6.424558 9.192982 8.880672 8.427395 7.709320 9.392971 8.837946 2.520054 4.155728 4.770226 4.814453 2.651902 3.840843 1.793853 0.000000 2.158004 2.806846 4.245198 3.347016 4.575763 2.699367 1.123555 4.156969 2.796454 2.175533 5.056572 6.423564 7.387461 7.452024 8.696039 8.730209 7.412376 7.588787 9.848579 9.925909 8.733807 8.939187 9.856190 10.012023 2.654054 4.889418 4.052048 4.152742 4.503798 5.674463 2.964832 2.495301 0.000000 2.108228 3.418819 4.607462 3.917698 4.903353 2.626698 1.106878 4.044483 3.491379 2.185478 4.928662 6.249012 6.914433 7.506091 8.315131 8.627705 6.635217 7.937434 9.309825 9.937334 7.842519 9.345178 9.091972 10.251912 3.787562 5.506288 4.171346 4.958772 5.187014 5.899748 2.311433 3.028845 1.793237 0.000000 2.814932 3.398411 2.836023 4.644372 2.180867 2.174857 4.144414 1.105702 5.598900 5.200056 2.772848 3.610936 4.388730 4.570153 5.510420 5.600509 4.628249 5.011812 6.604138 6.777408 5.881355 6.297444 6.753417 7.072498 4.013651 3.856709 4.564004 5.319912 3.094496 2.502227 2.479477 3.093416 4.723044 4.225253 0.000000 3.456802 3.937586 3.513443 5.437582 2.190032 2.171970 4.604747 1.106647 6.272153 5.935907 4.089672 4.941094 5.944709 5.564809 6.922984 6.723820 6.356396 5.581255 8.095921 7.714717 7.612793 6.741238 8.392668 7.716859 4.069640 4.340574 5.683478 5.992124 2.498146 2.555178 2.531771 2.460608 4.785158 4.699588 1.783611 0.000000 3.966236 3.524151 4.742394 2.188830 6.045124 5.389491 3.494070 6.302068 1.106340 2.196429 5.014294 6.016164 6.694958 6.977766 7.836403 7.987548 6.679838 7.319954 8.818708 9.128403 7.805723 8.548412 8.796311 9.372661 3.861036 4.888754 2.490879 2.553131 6.232384 6.922112 5.911883 5.619301 3.809205 4.349890 6.505026 7.304408 0.000000 3.360474 2.860376 4.307401 2.184789 5.308078 4.517055 2.792713 5.570992 1.110035 2.178828 5.079531 6.261091 7.237905 7.109942 8.397624 8.329233 7.410554 7.180665 9.546527 9.421237 8.688811 8.421870 9.667822 9.454823 2.698529 4.453614 3.093022 2.512185 5.217383 6.303843 5.136593 4.420041 2.601230 3.809016 6.056706 6.432550 1.781651 0.000000 3.457954 3.967650 5.436368 3.492732 6.283748 4.605100 2.172099 5.935743 2.197841 1.106832 5.756936 7.003007 7.627325 8.203021 8.973225 9.282998 7.340048 8.616727 9.926831 10.557602 8.476739 9.977185 9.696022 10.864272 4.242662 6.002728 3.818142 4.357029 6.461445 7.306384 4.684842 4.802124 2.475343 2.517530 6.149211 6.769125 2.558856 2.510050 0.000000 2.786677 3.343897 4.511556 2.788396 5.513016 4.140766 2.170887 5.171157 2.181926 1.107370 4.417263 5.559500 5.992300 6.875195 7.358615 7.822695 5.593612 7.509055 8.232220 9.152578 6.696603 8.885208 7.933618 9.620911 4.067339 5.185382 2.614163 3.815713 5.976627 6.402625 4.257812 4.721417 3.091420 2.495808 5.108987 6.140772 2.520463 3.094824 1.787637 0.000000 2.612413 2.624199 2.203546 2.970223 3.125430 3.386149 3.807419 3.151570 4.114534 4.040185 1.099865 2.120913 2.730678 3.547426 4.103118 4.472717 2.849828 4.409847 5.184560 5.837657 4.251811 5.785069 5.233421 6.384052 3.711297 3.043281 2.360337 3.642130 4.082002 3.524521 3.896894 4.326290 4.684447 4.223158 2.660422 4.211654 4.698923 4.922680 5.120123 3.625705 0.000000 4.638543 4.873473 4.424877 4.837764 5.208304 5.349734 5.542281 5.026030 5.755780 5.476797 2.992355 2.953160 2.186950 4.319938 3.463290 4.537795 1.095964 5.600590 3.957068 5.918066 2.180119 6.762499 3.453667 6.898210 5.986602 5.100052 3.883074 5.466714 6.256349 5.313332 5.525868 6.406847 6.580592 5.666537 4.164703 5.936483 6.030112 6.747064 6.417965 4.659215 2.310206 0.000000 5.243841 4.158528 2.760376 4.768946 2.957249 5.365850 6.576175 4.421485 6.256643 7.003369 3.200797 2.988312 4.346140 2.192012 4.556650 3.464661 5.617227 1.093013 5.937769 3.950184 6.780095 2.168893 6.915158 3.444277 4.333595 2.067251 4.863881 4.391011 3.197712 2.472159 6.361296 5.603147 6.825751 7.351625 4.651237 4.969330 6.854086 6.482718 8.052105 7.121023 4.294201 5.885053 0.000000 8.772022 8.345062 7.153082 8.283814 7.729268 9.234937 9.989240 8.259256 9.614749 9.923266 5.873122 4.569830 3.468767 4.290281 2.186778 2.950584 3.956907 5.407727 1.095752 3.153334 3.453536 5.507505 2.182359 4.559548 9.233709 7.154685 7.440820 8.278342 8.665276 7.129249 9.711271 10.109450 10.839691 10.362524 7.516578 8.920738 9.738791 10.459865 10.955414 9.279031 6.199275 5.052772 6.410407 0.000000 8.907115 8.152663 6.752425 8.245684 7.165578 9.225977 10.248946 8.092139 9.733275 10.324569 5.904606 4.561770 4.264533 3.475643 2.930973 2.183620 5.390162 3.953390 3.141931 1.095801 5.495608 3.450076 4.549433 2.182551 8.794097 6.422168 7.673370 7.965808 7.872022 6.387768 9.924970 9.880759 10.890664 10.809655 7.632426 8.643764 9.957987 10.364937 11.408645 9.934139 6.637911 6.388283 5.045874 2.626414 0.000000 7.123783 7.352301 6.804797 7.160769 7.527889 7.779208 7.928286 7.345521 8.002779 7.710500 5.305572 4.798410 3.428754 5.786435 3.911001 5.362645 2.178244 7.194513 3.448525 6.492101 1.095861 8.065996 2.178936 7.767810 8.464804 7.349254 6.116987 7.683138 8.607474 7.430984 7.838669 8.861728 9.003327 7.939463 6.375894 8.142831 8.075947 9.052141 8.543945 6.759452 4.791230 2.506038 7.756267 4.351245 6.546289 0.000000 7.731577 6.612203 5.243854 7.059993 5.290309 7.785674 9.054638 6.707897 8.538755 9.413459 5.471815 4.813062 5.787678 3.434944 5.364171 3.909357 7.190892 2.176642 6.496905 3.445681 8.065859 1.095763 7.769256 2.177783 6.696134 4.470412 7.095695 6.490204 5.387762 4.559028 8.759588 7.959699 9.263732 9.839355 6.873635 7.064004 9.008960 8.718397 10.452129 9.503620 6.563792 7.737809 2.487858 6.557700 4.349718 9.138794 0.000000 8.844048 8.764074 7.872917 8.584234 8.536030 9.412890 9.852461 8.675346 9.665888 9.662490 6.389194 5.392169 3.919651 5.779032 3.427475 4.786442 3.450607 7.124886 2.179012 5.456725 2.179171 7.582838 1.095811 6.865211 9.806279 8.156176 7.575068 8.842872 9.588552 8.152130 9.645935 10.432976 10.854433 10.015672 7.750341 9.396887 9.705040 10.658188 10.584562 8.807514 6.273693 4.349895 7.963384 2.512040 5.109440 2.500053 8.674013 0.000000 9.254463 8.259927 6.813498 8.509698 7.013773 9.417964 10.621686 8.239912 10.031959 10.833091 6.501512 5.400120 5.769100 3.932517 4.779607 3.428488 7.116881 3.451419 5.454102 2.179562 7.578835 2.178891 6.861815 1.095843 8.600823 6.195268 8.244189 8.008103 7.398997 6.168488 10.280676 9.814875 11.031834 11.321477 8.096269 8.649720 10.354261 10.420593 11.910683 10.692772 7.479681 7.945961 4.339278 5.113843 2.513099 8.670174 2.501533 7.544909 0.000000 C23H25N 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 0 290.2527999999998 AuxInfo=1/0/N:23,24,21,22,9,10,8,5,19,20,17,18,4,7,6,11,3,15,16,13,14,12,2,1/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:49NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5s6;s4;s7s9;s3;s11;s12;s12;s13;s14s15;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3698680 0.1493316 0.1246995 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= 18915 NPrTT= 95845 LenC2= 16508 LenP2D= 51702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.85D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 283 283 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -944.538582535205 -944.672089429165 -0.133506893960 -944.880013953993 -0.207924524828 -944.876373353101 0.003640600892 -944.897532972413 -0.021159619311 -944.899938184020 -0.002405211607 -944.900032058628 -0.000093874608 -944.900046220280 -0.000014161652 -944.900048528172 -0.000002307892 -944.899867802024 0.000180726148 -944.899886483197 -0.000018681173 -944.899885015355 0.000001467842 -944.899886683976 -0.000001668621 -944.899886722707 -0.000000038730 -944.899886723315 -0.000000000608 -944.899886723565 -0.000000000250 -944.899886723561 0.000000000003 -944.899886723646 -0.000000000085 -944.899886724 18 9.398368352567e+02 -6.126298872271e+03 2.274845619083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 8.38D+02 1.82D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.41D+02 3.04D+00. 147 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.06D+00 7.43D-02. 147 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.29D-04 1.33D-03. 83 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 8.22D-08 2.12D-05. 5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.28D-11 2.17D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.33D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 678 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.860 0.921 297.945 12.173 14.338 161.764 644.417 -4.392 594.997 35.222 49.009 255.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10184.500S 2017-10-13T23:17:41.000+02:00 -13.98694 -9.92458 -9.91500 -9.91493 -9.90963 -9.90736 -9.90679 -9.90577 -9.90350 -9.90320 -9.90301 -9.90295 -9.90269 -9.90184 -9.90170 -9.90049 -9.90030 -9.90009 -9.89998 -9.89491 -9.89037 -9.89010 -9.88984 -9.88764 -0.84413 -0.80481 -0.76091 -0.74339 -0.72606 -0.71920 -0.69272 -0.68142 -0.66817 -0.66040 -0.64142 -0.63488 -0.58611 -0.56865 -0.56225 -0.55529 -0.54610 -0.52348 -0.51249 -0.50520 -0.49294 -0.47354 -0.45075 -0.44118 -0.43403 -0.42550 -0.41106 -0.40832 -0.40201 -0.39476 -0.39109 -0.38409 -0.38121 -0.37577 -0.37004 -0.36822 -0.36097 -0.35818 -0.35395 -0.34610 -0.34206 -0.32143 -0.32073 -0.31643 -0.30927 -0.30807 -0.30602 -0.29777 -0.29319 -0.28816 -0.28536 -0.27920 -0.27177 -0.27030 -0.26255 -0.25334 -0.24607 -0.22054 -0.19128 -0.18934 -0.16608 -0.07821 -0.05374 -0.02336 0.00520 0.03138 0.07410 0.08470 0.08734 0.09602 0.10234 0.10501 0.10681 0.11105 0.11569 0.11735 0.12411 0.12666 0.13272 0.13451 0.13570 0.13617 0.14054 0.14110 0.14536 0.15676 0.16161 0.16680 0.17116 0.17252 0.18001 0.18126 0.18406 0.18978 0.19067 0.19998 0.20119 0.20345 0.21032 0.21190 0.21417 0.21848 0.22163 0.22770 0.23060 0.23387 0.23882 0.24242 0.24912 0.25505 0.26253 0.26537 0.27122 0.27518 0.28061 0.28962 0.29339 0.29524 0.29842 0.30082 0.30752 0.31785 0.32548 0.32878 0.33256 0.33731 0.34142 0.34520 0.34894 0.35617 0.35672 0.35970 0.36562 0.36776 0.37087 0.37729 0.38349 0.38410 0.38626 0.39245 0.39775 0.40117 0.40707 0.41252 0.41767 0.42011 0.42287 0.42714 0.43624 0.44254 0.44681 0.44949 0.45496 0.46536 0.47151 0.47454 0.47729 0.48474 0.49101 0.49997 0.50464 0.51751 0.52399 0.53758 0.54653 0.54904 0.55219 0.57989 0.58918 0.59478 0.60202 0.60307 0.60935 0.61179 0.62168 0.63430 0.64326 0.65128 0.66426 0.66694 0.67245 0.68214 0.71144 0.73308 0.76810 0.78790 0.80933 0.82656 0.84134 0.85106 0.86465 0.87252 0.88555 0.90183 0.92444 0.93416 0.94719 0.95508 0.96496 0.97141 0.98347 0.98955 0.99575 1.00666 1.01016 1.02196 1.03319 1.03821 1.04938 1.06252 1.07263 1.10314 1.11592 1.13078 1.13635 1.14412 1.15382 1.15937 1.16784 1.17013 1.17621 1.19304 1.19825 1.20788 1.21172 1.21513 1.23216 1.24290 1.25678 1.27927 1.28810 1.30244 1.35876 1.39535 1.41048 1.44714 1.45482 1.46244 1.47597 1.53100 1.57383 1.61859 22.30427 22.45981 22.48243 22.51783 22.56394 22.57758 22.58950 22.60163 22.61287 22.62122 22.63547 22.63961 22.67791 22.68348 22.68649 22.69596 22.72159 22.72760 22.73369 22.75089 22.79714 22.81840 22.83564 31.57547 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 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 -0.111767 -0.080358 -0.161689 -0.446796 -0.469537 -0.374287 -0.361910 -0.409739 -0.420349 -0.394193 -0.331719 0.373093 0.004609 0.047902 0.157596 0.146986 -0.392612 -0.348343 -0.408843 -0.425386 -0.251742 -0.292843 -0.245406 -0.236214 0.194169 0.215623 0.232515 0.199111 0.197187 0.244641 0.213324 0.171860 0.166974 0.211385 0.227161 0.198238 0.216033 0.190452 0.194020 0.203482 0.278148 0.243718 0.244446 0.244508 0.246698 0.224311 0.224311 0.225272 0.225958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C C C C C C C C C C C C -0.111767 0.113811 0.053935 -0.015170 -0.027708 0.010897 0.016449 0.015660 -0.013864 0.003309 -0.053571 0.373093 0.004609 0.047902 0.157596 0.146986 -0.148894 -0.103897 -0.164335 -0.178687 -0.027431 -0.068531 -0.020135 -0.010256 0.00000 8.39365858e-01 -3.08841247e-01 1.31040518e-02 3.44859539e+02 9.21192869e-01 2.97945410e+02 1.21733288e+01 1.43383991e+01 1.61763951e+02 -14.2416 -7.9237 -5.6686 -0.0003 0.0003 0.0004 23.1852 35.5805 38.4700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9252 35.2651 38.1165 86.3877 97.3067 115.7341 127.6974 140.0303 150.0441 185.6253 229.6685 262.3262 276.0780 302.5702 308.0563 325.4619 334.6003 373.9991 404.1799 408.2534 416.6302 429.1450 445.7440 464.4014 491.8845 510.0718 518.7657 548.1827 557.8211 571.2291 615.8424 625.9918 635.3934 669.4237 718.3035 735.0983 741.2505 751.4162 779.8301 785.9671 796.1745 811.8890 830.1981 841.5111 868.5415 872.2632 874.9726 882.2786 886.9612 908.7012 915.4753 932.1458 945.7178 948.2351 977.0164 980.6159 982.5777 993.6598 999.3366 1010.6911 1023.8472 1032.8611 1040.7879 1061.9725 1070.6328 1080.3072 1094.8442 1102.7645 1112.1048 1121.2114 1130.7131 1144.6288 1159.4600 1163.3259 1168.6476 1177.2179 1179.6979 1191.5738 1206.1031 1237.1540 1239.7615 1253.1588 1254.7157 1270.9021 1273.1904 1286.6710 1302.3606 1303.6141 1314.8448 1330.4680 1334.1273 1340.0751 1341.1607 1344.5147 1348.5420 1356.0827 1358.3618 1381.9181 1392.8785 1401.5229 1437.6422 1444.6053 1448.1883 1455.4182 1456.7144 1458.2390 1463.3318 1467.5020 1468.2023 1476.0217 1476.6409 1582.1891 1588.2672 1614.3771 1617.1660 1654.8085 2790.2880 2811.6005 2827.6529 2962.7623 2966.0329 2980.1763 2984.6172 2991.2002 2993.7324 3013.9240 3020.3090 3032.9125 3040.5583 3042.5281 3051.9265 3056.0090 3088.2858 3119.6182 3122.5974 3127.8219 3134.9840 3140.5852 3152.9225 3159.6588 3169.7031 4.1733 3.9062 3.6672 3.8614 3.8477 4.0726 3.5941 3.6931 3.1302 2.6941 3.1578 2.4935 4.0087 2.6635 2.7683 2.2926 2.4715 2.6315 3.4719 3.6818 6.1563 3.3758 3.0682 3.0640 2.3742 4.7930 3.5298 2.2406 2.7032 3.3246 6.7272 4.2154 3.3699 4.4915 3.7828 3.9816 1.6641 1.4559 3.6329 2.2905 2.6383 1.8408 2.2257 2.1328 1.4522 2.4751 1.4162 1.6701 2.9990 1.6723 2.7140 1.6895 1.4375 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