Gaussian 09 GINC-KIMIK2032 CBGUSER 000268226 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,10,9,12,6,5,7,8,11,4,3,2,1/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s8;s7s11;s9;s10s13;s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14592.inp" -scrdir="/scratch/" chk=000268226.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 000268226 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 2 3 7 16 4 9 17 5 8 18 6 10 19 6 20 21 22 23 12 24 25 11 26 27 13 28 29 14 30 31 12 15 32 33 34 14 35 36 37 38 39 40 41 1.5498 1.5505 1.5419 1.1153 1.5513 1.5428 1.1154 1.5404 1.5405 1.117 1.5398 1.5419 1.1168 1.5324 1.1054 1.1062 1.1054 1.1063 1.5332 1.1064 1.1066 1.5422 1.1052 1.1063 1.5344 1.1062 1.1064 1.5342 1.1062 1.1052 1.5428 1.5333 1.1199 1.107 1.1056 1.5348 1.1056 1.1069 1.1056 1.1068 1.0946 1.0961 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 20 4 4 4 5 5 22 1 1 1 12 12 24 3 3 3 11 11 26 2 2 2 13 13 28 4 4 4 14 14 30 8 8 8 12 12 15 7 7 7 11 11 33 9 9 9 14 14 35 10 10 10 13 13 37 11 11 11 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 7 16 7 16 16 4 9 17 9 17 17 5 8 18 8 18 18 6 10 19 10 19 19 6 20 21 20 21 21 5 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 12 15 32 15 32 32 11 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 110.5035 111.3491 108.628 109.0182 108.621 108.6605 110.4532 111.3292 108.6507 109.2268 108.5426 108.5732 110.7794 110.4381 108.4229 110.2188 108.4211 108.4874 110.7672 110.356 108.3725 110.3161 108.49 108.4657 110.7817 109.9806 110.1992 109.8928 109.9486 105.9261 110.7689 109.997 110.1891 109.8928 109.9561 105.9257 111.4081 109.9495 110.0483 109.8529 109.5278 105.9056 112.57 109.6991 109.7138 109.6891 109.0314 105.9178 111.2914 109.9023 110.0263 109.8541 109.6662 105.9615 111.093 110.0097 109.937 109.7711 109.8584 106.0473 110.3653 111.7238 107.6058 111.6624 107.6677 107.6056 112.6894 109.4808 109.6533 109.0149 109.8241 105.9525 111.2649 109.8808 109.774 109.9629 109.7387 106.0873 111.1066 109.9454 109.8062 110.008 109.7614 106.0895 111.3648 111.4683 111.3594 107.3917 107.6666 107.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 9 9 9 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 8 8 8 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 8 15 15 15 32 32 32 8 8 8 12 12 12 32 32 32 9 9 9 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 4 9 17 4 9 17 4 9 17 5 8 18 5 8 18 5 8 18 12 24 25 12 24 25 12 24 25 6 10 19 6 10 19 6 10 19 13 28 29 13 28 29 13 28 29 6 20 21 6 20 21 6 20 21 11 26 27 11 26 27 11 26 27 5 22 23 5 22 23 5 22 23 14 30 31 14 30 31 14 30 31 4 22 23 4 22 23 4 22 23 11 33 34 11 33 34 11 33 34 12 15 32 12 15 32 12 15 32 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 7 33 34 7 33 34 7 33 34 39 40 41 39 40 41 39 40 41 10 37 38 10 37 38 10 37 38 -56.1595 -177.689 62.794 -177.4722 60.9983 -58.5187 62.9055 -58.624 -178.141 56.5807 178.9848 -62.277 179.2648 -58.3311 60.4071 -62.4886 59.9155 178.6537 -179.8054 58.1643 -58.1191 58.0193 -64.0109 179.7057 -60.2024 177.7673 61.4839 56.6387 179.1016 -62.2649 179.4044 -58.1327 60.5008 -62.3804 60.0825 178.716 -179.9675 58.1116 -58.1993 57.7917 -64.1293 179.5598 -60.4044 177.6746 61.3637 -57.2466 -178.9302 64.6546 -179.7784 58.538 -57.8772 61.6122 -60.0714 -176.4866 57.0686 179.5046 -64.536 179.8009 -57.7632 58.1963 -61.6303 60.8056 176.7651 -57.3266 -179.0128 64.5687 -179.8127 58.5011 -57.9174 61.506 -60.1803 -176.5987 57.6588 -64.098 179.4764 -179.6139 58.6293 -57.7963 -60.9178 177.3255 60.8998 57.5719 179.3194 -64.4598 179.3071 -58.9454 57.2754 -64.4759 57.2715 173.4924 -55.9214 65.5777 -178.58 66.1647 -172.3363 -56.494 -177.9092 -56.4102 59.4321 -52.9197 71.9527 -170.1414 -175.3612 -50.4888 67.4171 69.0719 -166.0556 -48.1498 -56.5217 -178.5478 65.1484 65.4272 -56.5989 -172.9027 -178.4989 59.4749 -56.8288 -55.6409 -177.6623 65.9749 66.2549 -55.7665 -172.1292 -177.5044 60.4742 -55.8886 52.1003 -69.6629 174.6632 -72.8071 165.4297 49.7558 169.2837 47.5205 -68.1534 177.8239 -62.2601 57.6325 -58.0285 61.8875 -178.2198 59.9179 179.8339 -60.2735 54.8475 176.8325 -66.7945 176.826 -61.189 55.184 -66.8431 55.1418 171.5149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9583 LenP2D= 31972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00364 0.00439 0.00452 0.00474 0.00514 0.00550 0.00562 0.01264 0.01367 0.01764 0.01825 0.02450 0.02624 0.03409 0.03498 0.03606 0.03677 0.03704 0.03868 0.03888 0.04252 0.04356 0.04360 0.04539 0.04559 0.04638 0.04733 0.04761 0.04771 0.04793 0.04834 0.04896 0.04973 0.05343 0.05372 0.05378 0.05452 0.05470 0.05515 0.05676 0.05727 0.05804 0.06870 0.07430 0.07712 0.07970 0.08121 0.08130 0.08144 0.08195 0.08247 0.08279 0.08346 0.08411 0.08702 0.08795 0.10603 0.10913 0.11241 0.12007 0.13188 0.13543 0.14543 0.14950 0.15796 0.15959 0.16003 0.16070 0.16469 0.17270 0.18593 0.18832 0.20112 0.21550 0.21966 0.25483 0.26848 0.27230 0.27266 0.27591 0.27781 0.27970 0.28249 0.28511 0.28601 0.28646 0.28777 0.28948 0.29354 0.30167 0.31598 0.31888 0.31932 0.32037 0.32326 0.32870 0.32934 0.32940 0.32964 0.32967 0.32980 0.33000 0.33001 0.33004 0.33049 0.33066 0.33073 0.33088 0.33097 0.33106 0.33239 0.33413 0.33665 0.34228 0.34289 0.34569 RFO step: Lambda=-6.73466508D-08. 1 2 0.00051034 0.00000014 0.00000029 0.00000027 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 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 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 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1.94311 1.88232 1.87934 1.94740 1.91469 1.90213 1.92635 1.90940 1.86173 1.94897 1.91427 1.90194 1.92645 1.90862 1.86136 1.95944 1.90219 1.92482 1.92198 1.89561 1.85708 1.98210 1.91050 1.88941 1.91745 1.89944 1.86080 1.96338 1.89825 1.92513 1.90702 1.90435 1.86292 1.95597 1.89989 1.91137 1.90669 1.92638 1.86091 1.90521 1.96385 1.88154 1.96046 1.88141 1.86760 1.97171 1.89301 1.91846 1.89596 1.91885 1.86231 1.94687 1.91943 1.90319 1.92704 1.90190 1.86328 1.92922 1.92688 1.90790 1.92652 1.90747 1.86459 1.93294 1.95853 1.93436 1.87612 1.88183 1.87697 -0.96638 -3.13146 1.07766 -3.13400 0.98411 -1.08996 1.07630 -1.08877 3.12035 0.96909 3.13872 -1.07568 -3.11707 -0.94744 1.12135 -1.07512 1.09451 -3.11989 3.12734 0.99320 -1.03938 0.95108 -1.18305 3.06755 -1.08602 3.06303 1.03045 0.96317 -3.13996 -1.08930 -3.12751 -0.94745 1.10321 -1.08218 1.09788 -3.13465 3.12170 1.00663 -1.03089 0.94890 -1.16616 3.07950 -1.09113 3.07699 1.03947 -0.96779 -3.10814 1.14262 -3.14026 1.00257 -1.02986 1.07502 -1.06534 -3.09776 0.97373 3.12364 -1.13768 -3.13860 -0.98870 1.03317 -1.08194 1.06797 3.08984 -0.96340 -3.10465 1.14690 3.13860 0.99735 -1.03429 1.08049 -1.06076 -3.09239 0.97666 -1.13433 3.12054 -3.12714 1.04505 -0.98327 -1.06725 3.10495 1.07663 0.96670 3.10098 -1.13970 3.10036 -1.04854 0.99396 -1.13946 0.99482 3.03732 -0.96610 1.13675 -3.11641 1.15676 -3.02357 -0.99355 -3.09925 -0.99639 1.03363 -0.94096 1.24786 -2.98012 -3.08705 -0.89824 1.15697 1.16481 -2.92956 -0.87435 -0.96503 -3.10922 1.13638 1.14502 -0.99917 -3.03676 -3.10736 1.03164 -1.00595 -0.97003 -3.10666 1.13027 1.13703 -0.99961 -3.04586 -3.10539 1.04116 -1.00509 0.92905 -1.17212 3.07914 -1.26173 2.92029 0.88836 2.96829 0.86712 -1.16480 3.08419 -1.10235 0.99637 -1.04059 1.05605 -3.12841 1.02076 3.11740 -1.06706 0.95591 3.09276 -1.14464 3.09575 -1.05059 0.99520 -1.14625 0.99059 3.03638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000010 0.002938 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181786e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 2 3 7 16 4 9 17 5 8 18 6 10 19 6 20 21 22 23 12 24 25 11 26 27 13 28 29 14 30 31 12 15 32 33 34 14 35 36 37 38 39 40 41 1.5609 1.5573 1.5518 1.1162 1.5585 1.5518 1.1158 1.5463 1.549 1.1132 1.5456 1.5488 1.1149 1.5428 1.1088 1.111 1.1088 1.111 1.548 1.1102 1.1062 1.5517 1.1096 1.1113 1.5476 1.1115 1.1061 1.5443 1.1112 1.1089 1.5525 1.5486 1.1106 1.1102 1.1086 1.5452 1.1078 1.1102 1.1077 1.11 1.1064 1.105 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 20 4 4 4 5 5 22 1 1 1 12 12 24 3 3 3 11 11 26 2 2 2 13 13 28 4 4 4 14 14 30 8 8 8 12 12 15 7 7 7 11 11 33 9 9 9 14 14 35 10 10 10 13 13 37 11 11 11 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 7 16 7 16 16 4 9 17 9 17 17 5 8 18 8 18 18 6 10 19 10 19 19 6 20 21 20 21 21 5 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 12 15 32 15 32 32 11 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 110.9584 113.0441 107.4669 110.0488 107.3129 107.7605 110.8967 112.8681 107.5166 110.0741 107.3828 107.8722 111.1453 111.3069 107.2446 111.0233 107.429 108.5024 111.2691 111.4436 107.0359 111.3315 107.8439 107.6857 111.5696 109.7035 108.9885 110.3779 109.3954 106.6725 111.6622 109.678 108.9753 110.3846 109.3498 106.6518 112.2653 108.9785 110.2854 110.1259 108.607 106.4123 113.5657 109.4663 108.2487 109.859 108.8284 106.6247 112.4939 108.7497 110.3042 109.2694 109.109 106.7445 112.0746 108.842 109.5178 109.2468 110.3713 106.6259 109.1519 112.5158 107.8076 112.3229 107.8051 107.0112 112.9616 108.46 109.9212 108.6282 109.9429 106.7133 111.5423 109.9785 109.0404 110.4107 108.9724 106.7634 110.5396 110.3982 109.312 110.3848 109.2817 106.8411 110.7486 112.2172 110.825 107.4948 107.8221 107.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 9 9 9 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 8 8 8 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 19 19 19 2 2 2 6 6 6 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 8 15 15 15 32 32 32 8 8 8 12 12 12 32 32 32 9 9 9 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 9 17 4 9 17 4 9 17 5 8 18 5 8 18 5 8 18 12 24 25 12 24 25 12 24 25 6 10 19 6 10 19 6 10 19 13 28 29 13 28 29 13 28 29 6 20 21 6 20 21 6 20 21 11 26 27 11 26 27 11 26 27 5 22 23 5 22 23 5 22 23 14 30 31 14 30 31 14 30 31 4 22 23 4 22 23 4 22 23 11 33 34 11 33 34 11 33 34 12 15 32 12 15 32 12 15 32 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 7 33 34 7 33 34 7 33 34 39 40 41 39 40 41 39 40 41 10 37 38 10 37 38 10 37 -55.361 -179.4008 61.758 -179.5468 56.4134 -62.4279 61.6785 -62.3613 178.7974 55.5353 179.8486 -61.6145 -178.5914 -54.2781 64.2588 -61.5984 62.7149 -178.7482 179.1804 56.9055 -59.5603 54.4984 -67.7765 175.7578 -62.2152 175.5099 59.0442 55.1748 -179.9162 -62.4182 -179.2057 -54.2968 63.2013 -62.0261 62.8828 -179.6191 178.8822 57.6998 -59.0441 54.3913 -66.7911 176.4651 -62.4834 176.3341 59.5903 -55.4691 -178.1043 65.4396 -179.9427 57.422 -59.0341 61.5682 -61.0671 -177.5231 55.7958 178.9747 -65.1725 -179.8221 -56.6432 59.2096 -61.9832 61.1956 177.0485 -55.1934 -177.8822 65.7085 179.8348 57.146 -59.2633 61.9088 -60.78 -177.1893 55.9588 -64.9881 178.7986 -179.1672 59.886 -56.3274 -61.1458 177.9074 61.694 55.3961 177.6803 -65.2874 177.6443 -60.0715 56.9608 -65.2749 57.0093 174.0416 -55.3781 65.0971 -178.5779 66.2434 -173.2814 -56.9565 -177.5955 -57.1203 59.2047 -53.9343 71.4619 -170.7768 -176.8976 -51.5015 66.2599 66.708 -167.8959 -50.1345 -55.3047 -178.156 65.0929 65.5802 -57.2711 -174.0222 -178.0527 59.096 -57.6551 -55.5688 -177.9927 64.7593 65.1439 -57.28 -174.5279 -177.9243 59.6518 -57.5962 53.2589 -67.1203 176.4467 -72.249 167.3718 50.9388 170.103 49.7239 -66.7092 176.7435 -63.1251 57.1224 -59.606 60.5253 -179.2272 58.5124 178.6437 -61.1087 54.7626 177.1944 -65.5836 177.3665 -60.2017 57.0203 -65.6749 56.7569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 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3.519949 4.001114 2.185528 3.517751 1.108794 2.191117 4.727875 2.772119 5.493348 4.740415 4.228743 5.019316 6.346660 6.055118 4.689413 3.795789 4.168562 2.494701 3.806699 0.000000 2.836149 3.410893 2.177933 2.839757 1.111037 2.180161 4.240841 2.774893 4.640163 4.257491 4.228253 4.574615 5.619746 5.295359 5.175988 2.599245 4.042724 3.079699 2.616711 1.780646 0.000000 3.998857 3.521617 3.517424 2.184617 2.191204 1.108796 5.493650 4.736604 4.728470 2.774772 6.078394 6.339178 5.027401 4.212904 6.592656 4.160671 3.802930 3.796064 2.498972 2.538187 2.504608 0.000000 3.411015 2.840700 2.837892 2.177160 2.179551 1.111011 4.645853 4.255255 4.247792 2.781738 5.329540 5.620250 4.591597 4.221979 5.485474 4.038789 2.610240 2.604171 3.084325 2.503473 3.095188 1.780388 0.000000 2.182009 2.808632 2.840290 4.249403 4.260744 4.613352 1.110158 3.399687 3.376644 5.272912 2.891178 2.193480 4.612600 5.603086 2.952224 3.087844 2.591612 2.621923 4.762863 4.944157 4.815479 5.716433 4.549861 0.000000 2.195954 2.848419 3.513083 4.288106 4.744339 5.076923 1.106219 3.961021 2.731390 5.318813 3.524269 2.170893 4.179997 5.263554 4.195233 2.500272 3.212691 3.805796 4.431975 5.647656 4.931861 6.089031 5.347541 1.774867 0.000000 3.522540 4.749097 2.185440 5.034085 2.763233 4.204243 3.976405 1.109563 6.083308 6.477381 2.192871 3.498592 7.325339 7.508647 2.763257 3.802586 4.893700 2.511359 5.233024 2.520234 3.084190 4.882736 4.412855 4.237864 5.016927 0.000000 2.828235 4.254096 2.170839 4.581376 2.765614 4.197329 3.367927 1.111295 5.314758 6.127832 2.180784 2.809310 6.695528 6.903865 3.515984 2.600910 4.776365 3.085057 4.440447 3.090713 2.524098 4.867216 4.770492 4.071946 4.180221 1.780917 0.000000 2.808414 2.180018 4.245644 2.830113 4.602244 4.249432 3.384615 5.266578 1.111505 3.388552 5.629482 4.615066 2.183053 2.842332 6.471386 2.587856 3.087997 4.759943 2.596724 5.705836 4.533227 4.928595 4.810577 3.975059 2.908007 6.246977 5.188676 0.000000 2.841266 2.196139 4.283097 3.514857 5.073577 4.747303 2.726118 5.308918 1.106145 3.969984 5.287445 4.172726 2.176995 3.506670 5.772816 3.201688 2.505663 4.433220 3.794781 6.087770 5.337178 5.649505 4.942927 2.894574 2.117748 6.284838 5.548014 1.779731 0.000000 4.266380 2.838633 4.598026 2.178320 4.217208 2.785654 5.331379 6.144176 3.374471 1.111170 6.958680 6.710619 2.816726 2.179634 7.169869 4.784325 2.615915 4.448956 3.084271 4.889207 4.787562 3.108055 2.549460 5.207288 5.568194 6.607345 6.526418 4.065391 4.194527 0.000000 4.749296 3.524753 5.035754 2.185440 4.207117 2.766696 6.086909 6.476211 3.979302 1.108935 7.540565 7.322821 3.506283 2.192444 8.039518 4.889722 3.808199 5.224731 2.503256 4.885947 4.415474 2.523224 3.089453 6.253468 6.291751 6.914915 6.588465 4.223074 5.023617 1.780327 0.000000 3.995563 5.508819 3.521573 6.335839 4.713045 6.037368 3.514183 2.166894 6.401464 7.811062 1.110645 2.167565 7.869309 8.460839 2.153603 4.133738 5.724309 3.867284 6.412914 4.877660 4.818818 6.890738 6.291396 3.909755 4.318178 2.542410 2.420999 6.452660 6.216054 7.999465 8.471457 0.000000 2.843510 4.285743 3.391314 5.303193 4.605634 5.601281 2.171926 2.809706 4.687374 6.703081 2.178086 1.110228 6.233234 6.965424 3.510988 2.625565 4.812423 4.039929 5.173336 5.272752 4.491807 6.498716 6.070069 3.095364 2.466411 3.823557 2.632681 4.505618 4.431275 7.090066 7.461526 2.415485 0.000000 3.529914 4.779850 3.991544 6.079299 5.474105 6.345402 2.189697 3.498030 5.143158 7.342828 2.193955 1.108616 6.598265 7.584436 2.757036 3.819714 4.935315 4.180720 6.233974 6.037091 5.679184 7.370557 6.526802 2.512690 2.501808 4.351756 3.825566 5.282787 4.572898 7.489565 8.236289 2.546929 1.780326 0.000000 4.777334 3.531667 6.079410 3.993026 6.345767 5.479682 5.144636 7.338021 2.189430 3.505181 7.615093 6.595667 1.107775 2.192892 8.111136 4.926566 3.827673 6.236285 4.161170 7.373484 6.519636 6.040710 5.694383 5.278264 4.578375 8.234627 7.469439 2.502164 2.508845 3.831024 4.356589 8.556848 6.718476 7.066471 0.000000 4.298972 2.856049 5.320207 3.400097 5.618937 4.623980 4.706474 6.719054 2.179124 2.816972 7.022244 6.251965 1.110220 2.176175 7.232611 4.820131 2.644851 5.190731 4.032859 6.519703 6.081431 5.288035 4.518921 4.520254 4.455293 7.480852 7.091346 3.094411 2.486266 2.639165 3.828464 8.069053 6.639291 6.741568 1.780223 0.000000 5.520646 4.023104 6.363569 3.525416 6.052701 4.741867 6.430194 7.826227 3.518842 2.191849 8.522527 7.884749 2.192492 1.107685 8.962417 5.699914 4.207123 6.462820 3.807474 6.917496 6.274544 4.889946 4.889712 6.505752 6.238023 8.496457 7.975070 3.853580 4.346498 2.505106 2.536456 9.512490 8.042937 8.583428 2.540633 2.497681 0.000000 4.660273 3.429515 5.634320 2.844698 5.290886 4.255413 5.687858 6.942659 2.841362 2.179616 7.699488 6.992424 2.180036 1.110009 8.420455 4.519527 4.071996 6.029472 2.615258 6.272007 5.230632 4.411481 4.785670 6.059102 5.443916 7.700005 6.872988 2.675812 3.840485 3.094109 2.507782 8.582504 6.933751 7.772775 2.504517 3.090818 1.780878 0.000000 4.603266 5.760443 4.222795 6.884867 5.658685 6.628699 3.646669 3.537144 6.602911 8.121571 2.199118 2.833989 7.893222 8.738950 1.106372 5.244919 5.518093 3.901359 7.316458 5.790111 6.186104 7.635302 6.483032 3.310917 4.443516 3.778978 4.350240 7.021019 6.154245 7.992628 8.945691 2.486537 3.772010 2.561781 8.583384 7.762408 9.666029 9.141931 0.000000 3.511229 4.406279 2.966585 5.434990 4.347663 5.095626 2.939904 2.886558 5.459705 6.573206 2.216576 2.863020 6.603555 7.323827 1.105002 4.398529 3.992872 2.326029 6.036541 4.504068 5.090851 6.121267 4.807364 2.354811 3.923107 3.143099 3.926459 6.039089 5.180737 6.342560 7.379679 3.097885 3.907334 3.100610 7.422589 6.386241 8.197736 7.835431 1.783291 0.000000 4.576338 5.718540 3.615441 6.498095 4.756623 5.857063 4.200763 2.818988 6.893582 7.778717 2.200094 3.537084 8.118830 8.678168 1.106379 5.221297 5.467033 3.227995 6.960179 4.579695 5.360941 6.737213 5.669131 3.941073 5.225604 2.547281 3.768961 7.313317 6.717459 7.628926 8.440080 2.504927 4.349930 3.785388 8.968706 7.999514 9.598827 9.085774 1.788131 1.783863 0.000000 1.1468176 0.3681226 0.3029768 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= 199 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9564 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -585.971338577482 -586.079452031306 -0.108113453824 -586.377794453501 -0.298342422195 -586.379648180580 -0.001853727078 -586.381893239831 -0.002245059251 -586.381937928958 -0.000044689128 -586.381940125012 -0.000002196054 -586.381423904872 0.000516220140 -586.381424816864 -0.000000911992 -586.381424810720 0.000000006145 -586.381424841088 -0.000000030369 -586.381424841964 -0.000000000876 -586.381424842035 -0.000000000071 -586.381424842022 0.000000000013 -586.381424842 14 5.833960937048e+02 -3.556924817827e+03 1.288410594116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.42896615e-03 2.51280824e-03 3.18921174e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000680143 0.000241866 -0.010960759 0.000429867 -0.000143812 0.010792935 -0.001786853 -0.004053498 0.007092189 0.002106730 -0.004153396 -0.009066398 -0.001939141 -0.003531899 -0.005874355 0.001603663 -0.003626704 0.005479451 0.001966442 0.004771399 0.003945492 -0.002539581 0.000191515 -0.000718777 -0.002220220 0.005056342 -0.005663349 0.002758048 -0.001246017 0.004945485 -0.010582703 -0.000549278 0.006920631 -0.004104103 0.004425554 0.002724560 0.003920266 0.006290187 0.001967698 0.007932914 0.000024910 -0.002504261 0.000654537 0.000027834 -0.001570831 0.000085223 -0.000690079 -0.001109698 -0.000113106 -0.000746540 0.001328550 0.002068761 -0.000059823 0.003304431 -0.000552622 0.000689613 -0.002331685 -0.002263836 -0.001601854 -0.001091214 0.000330141 0.001897842 0.002572170 0.002344130 -0.001487776 0.001037160 -0.000420964 0.001966447 -0.002411559 0.001127793 -0.001279043 -0.002018386 -0.002081858 0.000368502 0.000562364 -0.001424679 -0.002217528 -0.001385247 0.002597764 0.000421743 0.002569997 0.000221415 -0.001946026 0.002728086 0.001540079 0.000479589 -0.000688348 -0.001914497 0.000939944 -0.002425266 0.000750544 -0.002474702 0.001001083 0.003679480 0.000458647 -0.003453655 0.001565489 -0.000554187 0.001925223 -0.002080194 0.001285199 -0.000715111 0.001203680 0.001533155 0.000516043 -0.000889841 -0.001022396 -0.001885379 0.001962082 0.000398107 -0.000657210 -0.001158189 -0.000085886 0.002015126 -0.004309918 0.006097204 -0.001233209 0.004001047 0.000328315 -0.004383559 -0.003787648 -0.006423467 -0.001280417 0.010960759 0.003283051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.384889938664 -586.384909200115 -0.000019261451 -586.384909158129 0.000000041987 -586.384909251784 -0.000000093655 -586.384909252383 -0.000000000599 -586.384909252451 -0.000000000068 -586.384909252483 -0.000000000032 -586.384909252 7 5.830145319947e+02 -3.539075002373e+03 1.279711230211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.17434 0.81399 0.71841 0.59636 0.86173 0.86086 0.88620 0.03720 0.02161 0.10875 1.17434 0.81399 0.71873 0.59013 0.86187 0.86041 0.88642 0.04445 0.02132 0.11725 1.17432 0.81406 0.72090 0.55618 0.86175 0.86167 0.89219 -0.00762 0.03065 0.14028 1.17433 0.81407 0.72174 0.54934 0.86251 0.86146 0.88894 -0.00526 0.02720 0.12738 1.17430 0.81414 0.72017 0.65228 0.87112 0.88612 0.89971 0.10151 0.16423 0.20249 1.17429 0.81415 0.72031 0.65188 0.87229 0.88619 0.89892 0.10754 0.16304 0.20129 1.17428 0.81417 0.71987 0.65328 0.86729 0.89107 0.90198 0.08012 0.18441 0.22366 1.17431 0.81413 0.72062 0.66472 0.87042 0.88423 0.89942 0.12272 0.14222 0.21614 1.17429 0.81417 0.72093 0.64711 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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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079465 -0.088933 -0.044381 -0.021723 -0.486055 -0.489906 -0.510111 -0.508925 -0.483238 -0.467558 -0.017108 -0.436627 -0.408089 -0.397945 -0.754492 0.198112 0.201733 0.217457 0.201135 0.196258 0.197671 0.194771 0.198529 0.207732 0.207971 0.190155 0.199510 0.196560 0.207820 0.192320 0.193107 0.190327 0.194548 0.190922 0.195349 0.190538 0.195536 0.190776 0.212656 0.220029 0.213036 0.00000 -1.56389598e-02 9.90730917e-03 3.60133968e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0398 0.0252 0.0915 0.1029 -96.2197 -96.0461 -94.5211 -0.0258 0.0145 0.0183 -0.6241 -0.4505 1.0745 -0.0258 0.0145 0.0183 0.9026 -1.8045 6.3318 0.0250 -1.0859 3.0756 3.7825 -0.8050 0.9629 -1.0502 -3830.6705 -1191.9924 -347.6174 -2.7265 -19.3961 -0.8327 1.8613 -21.9899 0.9641 -827.2179 -700.8640 -261.4885 -0.0143 7.2448 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Gaussian 09 GINC-KIMIK2032 CBGUSER 000268226 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,10,9,12,6,5,7,8,11,4,3,2,1/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s8;s7s11;s9;s10s13;s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15107.inp" -scrdir="/scratch/" chk=000268226-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268226 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000026 0.002846 0.000819 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.174882e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.9643424620 202 464 202 58 58 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 41 41 41 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,12,6,5,7,8,11,4,3,2,1/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s8;s7s11;s9;s10s13;s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560900 0.000000 1.557349 2.569190 0.000000 2.569183 1.558496 2.996197 0.000000 2.560020 2.995455 1.546285 2.555316 0.000000 2.993769 2.562318 2.554463 1.545622 1.542801 0.000000 1.551829 2.596328 2.547651 3.967206 3.926307 4.440399 0.000000 2.564748 3.948287 1.549021 4.434279 2.551280 3.927182 2.964016 0.000000 2.593686 1.551828 3.965110 2.548985 4.438948 3.928042 3.083067 5.158044 0.000000 3.949579 2.567602 4.436406 1.548796 3.930505 2.555250 5.163431 5.930009 2.968455 0.000000 3.047898 4.501288 2.594070 5.400503 3.953832 5.148058 2.584895 1.551707 5.458212 6.830461 0.000000 2.573875 3.973566 2.983167 5.142585 4.416507 5.346247 1.547991 2.529581 4.527952 6.493219 1.552514 0.000000 3.973673 2.576962 5.145761 2.987648 5.351372 4.425807 4.531018 6.492704 1.547566 2.539082 6.882389 6.026255 0.000000 4.466474 3.018655 5.370298 2.565407 5.120585 3.935070 5.429570 6.794610 2.557098 1.544286 7.494369 6.846752 1.545210 0.000000 3.852191 5.024632 3.226553 6.003226 4.603975 5.615749 3.220487 2.578038 6.052676 7.279800 1.548585 2.575806 7.328833 8.023917 0.000000 1.116210 2.174454 2.169303 2.791790 2.782593 3.341560 2.170451 2.796860 2.830310 4.220360 3.401267 2.811969 4.250597 4.596997 4.529288 0.000000 2.174800 1.115776 2.793517 2.170920 3.347910 2.790057 2.834725 4.222560 2.171611 2.802621 4.639614 4.255058 2.819743 3.384948 4.808034 3.084149 0.000000 2.166224 2.786206 1.113231 3.343277 2.159043 2.779012 2.786141 2.175597 4.228903 4.561152 2.844412 3.354074 5.252328 5.566253 2.897853 3.075341 2.546026 0.000000 2.790337 2.165621 3.353211 1.114863 2.790106 2.165156 4.230948 4.567770 2.775843 2.165827 5.596586 5.249743 3.340492 2.792736 6.448312 2.547793 3.075984 3.990767 0.000000 3.519949 4.001114 2.185528 3.517751 1.108795 2.191117 4.727875 2.772118 5.493347 4.740414 4.228742 5.019315 6.346661 6.055119 4.689413 3.795788 4.168562 2.494701 3.806699 0.000000 2.836150 3.410893 2.177933 2.839757 1.111037 2.180161 4.240841 2.774892 4.640163 4.257491 4.228253 4.574615 5.619747 5.295360 5.175988 2.599246 4.042724 3.079699 2.616712 1.780646 0.000000 3.998858 3.521616 3.517424 2.184617 2.191204 1.108796 5.493650 4.736604 4.728469 2.774771 6.078394 6.339177 5.027401 4.212904 6.592656 4.160671 3.802931 3.796064 2.498971 2.538188 2.504608 0.000000 3.411015 2.840700 2.837891 2.177160 2.179551 1.111012 4.645852 4.255254 4.247791 2.781738 5.329539 5.620249 4.591597 4.221979 5.485473 4.038789 2.610240 2.604171 3.084325 2.503474 3.095188 1.780389 0.000000 2.182010 2.808632 2.840291 4.249403 4.260744 4.613353 1.110159 3.399687 3.376644 5.272912 2.891178 2.193480 4.612600 5.603086 2.952225 3.087844 2.591611 2.621923 4.762864 4.944157 4.815480 5.716434 4.549861 0.000000 2.195954 2.848419 3.513083 4.288105 4.744339 5.076924 1.106219 3.961021 2.731390 5.318813 3.524268 2.170893 4.179997 5.263554 4.195233 2.500272 3.212690 3.805796 4.431975 5.647656 4.931861 6.089031 5.347541 1.774867 0.000000 3.522541 4.749097 2.185439 5.034084 2.763232 4.204243 3.976405 1.109563 6.083307 6.477380 2.192871 3.498592 7.325339 7.508647 2.763257 3.802585 4.893699 2.511358 5.233024 2.520233 3.084189 4.882736 4.412854 4.237865 5.016927 0.000000 2.828236 4.254096 2.170840 4.581376 2.765614 4.197330 3.367927 1.111295 5.314759 6.127832 2.180784 2.809310 6.695529 6.903866 3.515984 2.600910 4.776365 3.085057 4.440447 3.090712 2.524098 4.867216 4.770492 4.071947 4.180222 1.780916 0.000000 2.808414 2.180018 4.245644 2.830113 4.602243 4.249432 3.384615 5.266578 1.111506 3.388552 5.629481 4.615065 2.183054 2.842331 6.471386 2.587856 3.087996 4.759942 2.596724 5.705835 4.533227 4.928595 4.810576 3.975059 2.908007 6.246976 5.188676 0.000000 2.841266 2.196139 4.283096 3.514857 5.073576 4.747303 2.726118 5.308918 1.106145 3.969984 5.287444 4.172726 2.176995 3.506670 5.772816 3.201688 2.505662 4.433220 3.794781 6.087769 5.337178 5.649505 4.942926 2.894574 2.117748 6.284838 5.548015 1.779731 0.000000 4.266379 2.838633 4.598026 2.178320 4.217208 2.785654 5.331380 6.144176 3.374471 1.111170 6.958679 6.710618 2.816727 2.179635 7.169869 4.784325 2.615915 4.448956 3.084271 4.889207 4.787562 3.108055 2.549460 5.207288 5.568194 6.607345 6.526419 4.065391 4.194526 0.000000 4.749296 3.524753 5.035753 2.185441 4.207117 2.766695 6.086909 6.476210 3.979302 1.108935 7.540564 7.322820 3.506283 2.192445 8.039518 4.889722 3.808199 5.224731 2.503256 4.885947 4.415474 2.523223 3.089453 6.253468 6.291752 6.914915 6.588466 4.223074 5.023618 1.780327 0.000000 3.995564 5.508819 3.521574 6.335839 4.713045 6.037369 3.514184 2.166895 6.401464 7.811062 1.110645 2.167565 7.869310 8.460839 2.153603 4.133738 5.724309 3.867284 6.412914 4.877659 4.818818 6.890739 6.291396 3.909756 4.318178 2.542410 2.420999 6.452661 6.216054 7.999465 8.471457 0.000000 2.843511 4.285743 3.391315 5.303193 4.605634 5.601282 2.171926 2.809707 4.687374 6.703081 2.178086 1.110228 6.233235 6.965424 3.510988 2.625565 4.812422 4.039929 5.173337 5.272752 4.491807 6.498717 6.070069 3.095364 2.466411 3.823557 2.632681 4.505618 4.431275 7.090067 7.461526 2.415486 0.000000 3.529914 4.779850 3.991544 6.079299 5.474104 6.345403 2.189697 3.498030 5.143158 7.342828 2.193954 1.108617 6.598265 7.584436 2.757036 3.819713 4.935314 4.180719 6.233974 6.037091 5.679184 7.370557 6.526802 2.512690 2.501808 4.351755 3.825566 5.282787 4.572898 7.489565 8.236289 2.546929 1.780326 0.000000 4.777334 3.531667 6.079411 3.993026 6.345767 5.479683 5.144636 7.338021 2.189430 3.505182 7.615093 6.595667 1.107775 2.192891 8.111136 4.926567 3.827674 6.236285 4.161171 7.373484 6.519637 6.040710 5.694383 5.278265 4.578376 8.234627 7.469440 2.502164 2.508846 3.831025 4.356590 8.556849 6.718477 7.066472 0.000000 4.298971 2.856049 5.320207 3.400097 5.618937 4.623980 4.706473 6.719054 2.179123 2.816973 7.022244 6.251964 1.110220 2.176176 7.232611 4.820131 2.644851 5.190731 4.032859 6.519703 6.081432 5.288036 4.518921 4.520254 4.455293 7.480852 7.091346 3.094411 2.486265 2.639166 3.828465 8.069053 6.639291 6.741567 1.780223 0.000000 5.520645 4.023104 6.363569 3.525416 6.052700 4.741867 6.430194 7.826227 3.518842 2.191849 8.522527 7.884749 2.192492 1.107686 8.962417 5.699914 4.207123 6.462820 3.807474 6.917496 6.274544 4.889945 4.889711 6.505752 6.238023 8.496456 7.975070 3.853580 4.346498 2.505105 2.536456 9.512490 8.042938 8.583428 2.540634 2.497681 0.000000 4.660272 3.429514 5.634320 2.844698 5.290886 4.255413 5.687857 6.942659 2.841362 2.179616 7.699487 6.992423 2.180035 1.110008 8.420455 4.519527 4.071996 6.029472 2.615258 6.272008 5.230633 4.411481 4.785670 6.059102 5.443916 7.700005 6.872988 2.675812 3.840485 3.094110 2.507783 8.582504 6.933751 7.772775 2.504516 3.090818 1.780878 0.000000 4.603266 5.760443 4.222795 6.884866 5.658684 6.628700 3.646669 3.537144 6.602911 8.121571 2.199118 2.833989 7.893223 8.738950 1.106371 5.244918 5.518093 3.901359 7.316458 5.790110 6.186104 7.635302 6.483032 3.310918 4.443516 3.778978 4.350239 7.021019 6.154245 7.992628 8.945691 2.486537 3.772010 2.561781 8.583384 7.762408 9.666029 9.141931 0.000000 3.511230 4.406279 2.966585 5.434990 4.347663 5.095627 2.939904 2.886558 5.459705 6.573206 2.216576 2.863020 6.603556 7.323828 1.105002 4.398529 3.992872 2.326029 6.036541 4.504068 5.090851 6.121268 4.807363 2.354812 3.923108 3.143100 3.926459 6.039089 5.180738 6.342560 7.379679 3.097885 3.907334 3.100610 7.422590 6.386241 8.197736 7.835431 1.783291 0.000000 4.576338 5.718540 3.615440 6.498094 4.756623 5.857062 4.200762 2.818988 6.893581 7.778716 2.200094 3.537083 8.118830 8.678167 1.106378 5.221296 5.467032 3.227994 6.960178 4.579694 5.360941 6.737213 5.669130 3.941073 5.225603 2.547281 3.768961 7.313316 6.717458 7.628925 8.440079 2.504927 4.349929 3.785387 8.968706 7.999513 9.598826 9.085773 1.788130 1.783862 0.000000 C15H26 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,12,6,5,7,8,11,4,3,2,1/rA:41CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s3;s2;s4;s8;s7s11;s9;s10s13;s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1468176 0.3681226 0.3029768 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= 10153 NPrTT= 49848 LenC2= 9564 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -585.992675775154 -586.098391038021 -0.105715262867 -586.381643261568 -0.283252223547 -586.382997127675 -0.001353866108 -586.385105263645 -0.002108135970 -586.385148642349 -0.000043378704 -586.385150465379 -0.000001823029 -586.384901990306 0.000248475073 -586.384902683382 -0.000000693076 -586.384902678034 0.000000005348 -586.384902703438 -0.000000025404 -586.384902704118 -0.000000000681 -586.384902704138 -0.000000000019 -586.384902704151 -0.000000000014 -586.384902704 14 5.830145784450e+02 -3.539075073128e+03 1.279711249517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391152. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.35D-15 1.00D-09 XBig12= 1.32D+02 2.45D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.35D-15 1.00D-09 XBig12= 7.73D+00 3.53D-01. 123 vectors produced by pass 2 Test12= 8.35D-15 1.00D-09 XBig12= 1.78D-02 9.59D-03. 123 vectors produced by pass 3 Test12= 8.35D-15 1.00D-09 XBig12= 4.27D-06 1.28D-04. 47 vectors produced by pass 4 Test12= 8.35D-15 1.00D-09 XBig12= 1.48D-10 7.71D-07. 3 vectors produced by pass 5 Test12= 8.35D-15 1.00D-09 XBig12= 5.90D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 542 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.741 -0.139 150.021 0.176 0.381 125.689 241.669 0.015 237.091 -0.490 0.005 238.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3119.900S Thu Mar 1 16:38:11 2018 -9.89023 -9.88485 -9.88466 -9.88457 -9.88408 -9.88087 -9.88050 -9.87972 -9.87853 -9.87835 -9.87826 -9.87811 -9.87783 -9.87734 -9.87301 -0.76478 -0.73650 -0.70430 -0.68378 -0.66255 -0.64485 -0.62598 -0.59692 -0.54770 -0.54515 -0.52392 -0.50721 -0.48884 -0.48489 -0.46296 -0.41658 -0.40499 -0.39430 -0.38628 -0.38418 -0.38193 -0.37026 -0.36053 -0.35547 -0.34378 -0.33734 -0.32881 -0.32015 -0.30647 -0.30089 -0.29592 -0.29339 -0.29242 -0.28884 -0.27682 -0.27412 -0.26887 -0.26222 -0.25684 -0.25442 -0.25327 -0.22379 -0.22331 0.08328 0.08696 0.08733 0.10247 0.10473 0.10611 0.11234 0.12130 0.12685 0.13095 0.13445 0.13684 0.13812 0.14909 0.15462 0.16094 0.16209 0.17445 0.17649 0.17839 0.18189 0.18728 0.18879 0.19138 0.19587 0.19946 0.20193 0.20456 0.20861 0.21236 0.21728 0.21924 0.22814 0.23060 0.23392 0.24091 0.24536 0.25155 0.25651 0.25881 0.28294 0.28551 0.28694 0.29368 0.30141 0.31099 0.31929 0.33403 0.33646 0.34085 0.35129 0.35974 0.36764 0.37885 0.37971 0.38402 0.39197 0.39690 0.41195 0.42305 0.42743 0.44062 0.45226 0.46819 0.47102 0.48171 0.48597 0.49499 0.50597 0.50923 0.51334 0.52042 0.53205 0.53767 0.54487 0.56285 0.58828 0.59241 0.60117 0.61917 0.68516 0.70692 0.74008 0.74832 0.75205 0.82111 0.83617 0.84087 0.85501 0.88244 0.90240 0.92113 0.94549 0.96407 0.96994 0.98335 1.00193 1.01193 1.02022 1.04734 1.05591 1.06880 1.08686 1.10131 1.10684 1.11716 1.11870 1.13195 1.15203 1.16414 1.16775 1.17551 1.18377 1.19390 1.20066 1.20743 1.21107 1.23825 1.28033 1.30163 1.31028 1.33542 1.41000 1.44071 1.44494 1.47301 1.52905 1.55186 1.68597 22.44971 22.54103 22.58470 22.60058 22.61754 22.63505 22.66490 22.66756 22.68897 22.69998 22.70844 22.71694 22.72041 22.74127 22.76812 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079456 -0.088927 -0.044334 -0.021742 -0.486080 -0.489885 -0.510150 -0.508943 -0.483238 -0.467559 -0.017086 -0.436610 -0.408110 -0.397911 -0.754500 0.198110 0.201728 0.217443 0.201134 0.196262 0.197674 0.194770 0.198525 0.207738 0.207978 0.190154 0.199510 0.196558 0.207823 0.192318 0.193109 0.190324 0.194543 0.190921 0.195352 0.190539 0.195531 0.190767 0.212656 0.220028 0.213036 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 C C C C C C C C C C C C C C C 0.118654 0.112801 0.173108 0.179393 -0.092145 -0.096590 -0.094435 -0.119278 -0.078857 -0.082131 0.173238 -0.051145 -0.022219 -0.011613 -0.108780 0.00000 -1.53830836e-02 -9.83905403e-03 -3.61427747e-02 1.78741014e+02 -1.39468453e-01 1.50020726e+02 1.76496513e-01 3.81210163e-01 1.25689161e+02 -28.5759 -0.0006 -0.0004 0.0004 8.2978 24.9512 59.3362 71.3023 125.6047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.1646 71.2929 125.5858 149.0863 183.1590 197.8001 220.6033 229.7783 281.8688 298.8385 320.1727 349.3196 369.5221 371.4394 380.8950 406.6460 432.3655 440.9022 482.0482 504.0436 515.3488 567.2649 641.5578 757.2590 768.3961 795.3243 825.3291 829.9801 839.0763 852.1876 886.7165 892.9945 906.6854 934.6075 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