Gaussian 09 GINC-KIMIK2032 CBGUSER 000264877 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2668999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25665.inp" -scrdir="/scratch/" chk=000264877.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 000264877 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 3 4 27 28 5 29 30 6 31 32 7 33 34 8 9 8 10 11 35 12 36 13 37 14 38 15 39 16 40 17 19 18 20 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.2155 1.5331 1.5368 1.1079 1.1082 1.5368 1.1079 1.1082 1.5004 1.1103 1.1104 1.5004 1.1103 1.1104 1.5011 1.3457 1.5011 1.3457 1.4608 1.099 1.4608 1.099 1.3431 1.0942 1.3431 1.0942 1.4712 1.094 1.4712 1.094 1.4049 1.4065 1.4049 1.4065 1.3974 1.0885 1.3974 1.0885 1.3962 1.0885 1.3962 1.0885 1.3981 1.0889 1.3981 1.0889 1.3993 1.0889 1.3993 1.0889 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 3 7 7 33 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 4 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 9 9 8 10 10 6 7 7 11 35 35 12 36 36 13 37 37 14 38 38 15 39 39 16 40 40 17 19 19 18 20 20 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 112.9489 109.1408 110.0029 109.1211 109.5676 105.805 112.9488 109.1407 110.0029 109.1211 109.5676 105.805 111.8631 109.958 109.4791 110.1161 110.044 105.1656 111.8632 109.958 109.479 110.1161 110.044 105.1656 116.1264 125.3429 118.5298 116.1266 125.3427 118.5297 121.3604 121.3605 117.2791 124.7703 119.3513 115.8781 124.7704 119.3511 115.8781 122.4149 116.3825 121.2007 122.415 116.3826 121.2005 123.5539 121.5695 114.8737 123.5529 121.5704 114.8737 121.1631 119.3633 119.4709 121.1623 119.3637 119.4713 120.1096 119.9366 119.9503 120.1094 119.9365 119.9506 120.1068 119.9611 119.9309 120.1066 119.9611 119.9311 120.2379 119.8055 119.9565 120.2379 119.8056 119.9565 120.2317 119.8544 119.9138 120.2317 119.8544 119.9138 119.8405 120.1076 120.0517 119.8406 120.1075 120.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 27 27 27 28 28 28 3 3 3 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 31 31 32 32 3 3 33 33 34 34 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 35 35 7 7 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 24 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 7 33 34 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 35 11 35 1 6 1 6 12 36 12 36 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 40 17 19 17 19 18 20 18 20 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 -61.3518 177.0811 61.413 177.0811 55.514 -60.1541 61.413 -60.1541 -175.8222 76.1593 -46.5219 -161.5884 -162.2625 75.0563 -40.0101 -46.8478 -169.5289 75.4046 76.161 -46.5203 -161.5867 -162.2609 75.0578 -40.0085 -46.846 -169.5273 75.4063 -86.6713 93.6906 35.9199 -143.7182 151.4 -28.2381 -86.6699 93.692 35.9214 -143.7167 151.4015 -28.2367 -141.4931 38.5078 38.1709 -141.8282 -1.4757 178.3072 178.8941 -1.323 -141.4965 38.5026 38.1676 -141.8333 -1.4758 178.3073 178.894 -1.3229 -174.2339 5.2712 5.9763 -174.5186 -174.2363 5.269 5.9738 -174.5208 179.7958 0.4549 0.3142 -179.0268 179.7958 0.4546 0.3139 -179.0274 41.9579 -138.6461 -138.661 40.735 41.9751 -138.6291 -138.6436 40.7523 179.6808 0.3646 0.2855 -179.0308 -179.9838 0.4143 -0.5775 179.8206 179.6804 0.3639 0.2852 -179.0313 -179.9834 0.4146 -0.5772 179.8208 0.1308 -179.8012 179.447 -0.485 0.131 -179.8011 179.4474 -0.4846 0.4547 -179.6606 -179.9433 -0.0586 0.4546 -179.6606 -179.9433 -0.0585 -0.2574 179.8855 179.6745 -0.1825 -0.2574 179.8855 179.6745 -0.1825 -0.0359 179.8212 -179.9205 -0.0634 -0.0359 179.8212 -179.9207 -0.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15122 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.50D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00523 0.00537 0.00751 0.00936 0.01147 0.01264 0.01284 0.01395 0.01414 0.01744 0.01790 0.01943 0.02007 0.02027 0.02039 0.02047 0.02052 0.02066 0.02068 0.02071 0.02076 0.02077 0.02102 0.02102 0.02106 0.02112 0.02114 0.02116 0.02119 0.02121 0.02122 0.02142 0.02225 0.02739 0.02764 0.02840 0.02846 0.02892 0.03169 0.04029 0.04424 0.04436 0.04865 0.05008 0.05838 0.06172 0.07123 0.08458 0.08470 0.09799 0.09904 0.09929 0.11975 0.12494 0.13631 0.15297 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16016 0.16102 0.16212 0.16708 0.21367 0.22000 0.22000 0.22000 0.22000 0.22000 0.22037 0.22062 0.22493 0.22857 0.23181 0.23466 0.23494 0.24005 0.24941 0.25000 0.25039 0.25194 0.27811 0.28169 0.28230 0.28683 0.30801 0.31410 0.32280 0.32370 0.32554 0.32562 0.32566 0.32618 0.32787 0.32807 0.32820 0.32893 0.33791 0.33809 0.34336 0.34346 0.34359 0.34555 0.34874 0.34935 0.34938 0.34939 0.34967 0.34982 0.34986 0.35029 0.35042 0.35216 0.35594 0.35688 0.36683 0.36859 0.41419 0.41514 0.41591 0.41731 0.44998 0.45138 0.45334 0.45600 0.45914 0.46052 0.46171 0.47932 0.55945 0.56218 0.56515 0.56917 0.89189 RFO step: Lambda=-2.00025189D-07. 1 2 3 0.00182942 0.00000122 0.00000000 0.00000097 0.00000079 0.00000079 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 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 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 2.41720 2.91537 2.93917 2.09457 2.09447 2.93917 2.09457 2.09447 2.87874 2.09638 2.08821 2.87874 2.09639 2.08821 2.84039 2.61244 2.84040 2.61244 2.73524 2.07911 2.73524 2.07911 2.60490 2.07440 2.60490 2.07440 2.77307 2.08035 2.77306 2.08035 2.69830 2.69578 2.69829 2.69579 2.66040 2.07040 2.66040 2.07041 2.66405 2.07337 2.66404 2.07337 2.67809 2.07091 2.67809 2.07092 2.67272 2.07043 2.67272 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2.08035 2.77306 2.08035 2.69838 2.69576 2.69837 2.69576 2.66036 2.07038 2.66036 2.07038 2.66405 2.07338 2.66405 2.07338 2.67810 2.07092 2.67810 2.07092 2.67270 2.07042 2.67270 2.07042 2.07023 2.07023 1.98341 1.89991 1.91481 1.89147 1.90584 1.86455 1.98344 1.89991 1.91478 1.89146 1.90585 1.86455 2.02410 1.88512 1.89348 1.89982 1.90306 1.85059 2.02415 1.88513 1.89346 1.89978 1.90305 1.85058 2.07609 2.16648 2.03790 2.07610 2.16649 2.03787 2.10344 2.10346 2.07628 2.22332 2.02375 2.03612 2.22338 2.02372 2.03609 2.13520 2.06347 2.08451 2.13514 2.06351 2.08454 2.22348 2.04532 2.01437 2.22351 2.04531 2.01436 2.15339 2.07196 2.05784 2.15341 2.07195 2.05783 2.10910 2.09373 2.08035 2.10910 2.09374 2.08035 2.11626 2.07627 2.09066 2.11626 2.07627 2.09065 2.10255 2.08995 2.09068 2.10256 2.08995 2.09068 2.09556 2.09219 2.09543 2.09556 2.09219 2.09543 2.08507 2.09827 2.09985 2.08507 2.09827 2.09985 -1.04209 3.13150 1.09691 3.13151 1.02192 -1.01268 1.09690 -1.01270 -3.04730 1.27260 -0.86425 -2.86287 -2.89628 1.25006 -0.74856 -0.87132 -3.00817 1.27639 1.27260 -0.86424 -2.86284 -2.89625 1.25009 -0.74851 -0.87130 -3.00814 1.27644 -1.39038 1.83304 0.73869 -2.32108 2.75011 -0.30965 -1.39022 1.83326 0.73887 -2.32084 2.75026 -0.30945 -2.54071 0.60104 0.52503 -2.61640 -0.06297 3.08040 -3.12437 0.01899 -2.54068 0.60075 0.52501 -2.61674 -0.06301 3.08032 -3.12437 0.01897 -3.12857 0.01171 0.01124 -3.13167 -3.12865 0.01163 0.01118 -3.13172 -3.13827 -0.00026 0.00465 -3.14053 -3.13832 -0.00033 0.00460 -3.14060 -0.01241 3.12909 3.13272 -0.00897 -0.01268 3.12882 3.13246 -0.00922 -3.14154 0.00034 0.00015 -3.14116 -3.14115 -0.00097 0.00035 3.14054 -3.14153 0.00031 0.00015 -3.14119 -3.14115 -0.00098 0.00036 3.14053 -0.00046 3.14154 3.14085 -0.00033 -0.00046 3.14153 3.14088 -0.00032 -0.00054 3.14094 -3.14072 0.00077 -0.00055 3.14093 -3.14071 0.00077 0.00026 -3.14117 3.14145 0.00002 0.00027 -3.14117 3.14147 0.00003 0.00023 -3.14152 -3.14125 0.00017 0.00023 -3.14152 -3.14125 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.005938 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.163205e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 8 3 4 27 28 5 29 30 6 31 32 7 33 34 8 9 8 10 11 35 12 36 13 37 14 38 15 39 16 40 17 19 18 20 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.2791 1.5427 1.5553 1.1084 1.1083 1.5553 1.1084 1.1083 1.5234 1.1094 1.105 1.5234 1.1094 1.105 1.5031 1.3824 1.5031 1.3824 1.4474 1.1002 1.4474 1.1002 1.3785 1.0977 1.3785 1.0977 1.4674 1.1009 1.4674 1.1009 1.4279 1.4265 1.4279 1.4265 1.4078 1.0956 1.4078 1.0956 1.4098 1.0972 1.4098 1.0972 1.4172 1.0959 1.4172 1.0959 1.4143 1.0956 1.4143 1.0956 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 27 2 2 2 5 5 29 2 2 2 6 6 31 3 3 3 7 7 33 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 7 7 7 8 8 8 9 9 9 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 25 25 25 26 26 26 4 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 9 9 8 10 10 6 7 7 11 35 35 12 36 36 13 37 37 14 38 38 15 39 39 16 40 40 17 19 19 18 20 20 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 113.6537 108.8536 109.7078 108.3796 109.1918 106.8213 113.6551 108.8534 109.7065 108.3792 109.1925 106.8211 115.9677 108.0181 108.4796 108.8569 109.0432 106.0237 115.9709 108.0181 108.4789 108.8548 109.043 106.023 118.9704 124.1254 116.7489 118.9717 124.1259 116.747 120.4993 120.5014 118.9992 127.3982 115.9578 116.6439 127.4016 115.9559 116.6424 122.337 118.2273 119.4357 122.3336 118.2293 119.437 127.3827 117.2004 115.4166 127.3844 117.1992 115.4161 123.3668 118.722 117.9111 123.3676 118.7215 117.9109 120.8403 119.9567 119.203 120.8404 119.9569 119.2027 121.2484 118.9629 119.7886 121.2485 118.963 119.7884 120.4656 119.7494 119.785 120.4657 119.7493 119.7851 120.0662 119.8747 120.0592 120.0663 119.8745 120.0593 119.4684 120.2186 120.3129 119.4682 120.2188 120.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 27 27 27 28 28 28 3 3 3 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 2 2 31 31 32 32 3 3 33 33 34 34 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 35 35 7 7 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 7 33 34 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 35 11 35 1 6 1 6 12 36 12 36 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 40 17 19 17 19 18 20 18 20 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 -59.7735 179.3415 62.7824 179.3417 58.4567 -58.1024 62.7815 -58.1035 -174.6626 72.9109 -49.5319 -164.0358 -165.9387 71.6185 -42.8854 -49.9279 -172.3708 73.1253 72.9162 -49.5261 -164.0289 -165.9331 71.6246 -42.8782 -49.9224 -172.3648 73.1324 -79.5793 105.1047 42.4198 -132.8962 157.6633 -17.6527 -79.5662 105.1187 42.4335 -132.8815 157.675 -17.64 -145.6096 34.4114 30.049 -149.93 -3.6227 176.5034 -179.0339 1.0921 -145.5993 34.3797 30.0585 -149.9625 -3.6241 176.5011 -179.0345 1.0906 -179.2288 0.7046 0.6444 -179.4222 -179.2331 0.6991 0.6411 -179.4268 -179.823 -0.0132 0.2443 -179.9458 -179.8268 -0.0171 0.2419 -179.9485 -0.6205 179.3974 179.5668 -0.4154 -0.6371 179.3817 179.5503 -0.4308 -179.9831 0.0305 -0.0008 -179.9872 -179.984 -0.0666 0.0328 179.9503 -179.9825 0.0288 -0.0012 -179.9899 -179.9843 -0.0675 0.0335 179.9503 -0.0233 179.9996 179.9632 -0.0139 -0.0234 179.9984 179.9654 -0.0128 -0.0407 179.9639 -179.9575 0.0471 -0.0411 179.9634 -179.9572 0.0472 0.0158 -179.9731 179.9929 0.0039 0.0162 -179.9735 179.9943 0.0046 0.0159 -179.9952 -179.9888 0.0002 0.0157 -179.9945 -179.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2668999999998 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523308 0.000000 4.523302 1.533138 0.000000 3.590114 1.536809 2.559230 0.000000 3.590131 2.559230 1.536810 3.089756 0.000000 2.372727 2.516039 3.200897 1.500432 2.983842 0.000000 2.372727 3.200917 2.516041 2.983871 1.500432 2.563642 0.000000 1.215477 3.331788 3.331779 2.547212 2.547215 1.501119 1.501119 0.000000 2.873007 3.401487 4.294582 2.529501 3.994712 1.345736 3.698320 2.448272 0.000000 2.872991 4.294618 3.401497 3.994773 2.529498 3.698342 1.345736 2.448271 4.854015 0.000000 4.312436 3.748608 4.985701 3.047049 5.018603 2.487442 4.970540 3.837921 1.460849 6.168232 0.000000 4.312423 4.985742 3.748627 5.018672 3.047045 4.970559 2.487442 3.837919 6.168222 1.460849 7.419708 0.000000 5.178000 4.982470 6.191838 4.387110 6.110813 3.700540 6.093745 4.900106 2.457951 7.298461 1.343102 8.575351 0.000000 5.177975 6.191904 4.982507 6.110916 4.387108 6.093785 3.700542 4.900106 7.298473 2.457952 8.575382 1.343102 9.739566 0.000000 6.613289 5.829214 7.174033 5.366113 7.296153 4.966047 7.404988 6.273617 3.832496 8.630195 2.480485 9.865681 1.471229 11.044331 0.000000 6.613265 7.174082 5.829235 7.296245 5.366095 7.405016 4.966039 6.273611 8.630190 3.832491 9.865693 2.480476 11.044306 1.471232 12.318326 0.000000 7.222287 6.084997 7.547674 5.521912 7.896380 5.424182 7.950244 6.830236 4.479009 9.115647 3.056751 10.339125 2.505447 11.464686 1.404862 12.733189 0.000000 7.222265 7.547877 6.085195 7.896582 5.522011 7.950330 5.424238 6.830269 9.115673 4.479036 10.339181 3.056808 11.464677 2.505439 12.733215 1.404861 13.251719 0.000000 7.596637 6.780427 8.052463 6.520294 8.098645 6.050667 8.347287 7.278754 4.871675 9.617313 3.639228 10.812763 2.484344 12.037386 1.406472 13.278435 2.428170 13.582968 0.000000 7.596602 8.052342 6.780263 8.098608 6.520153 8.347236 6.050583 7.278694 9.617255 4.871626 10.812707 3.639150 12.037313 2.484349 13.278376 1.406469 13.582875 2.428173 14.309562 0.000000 8.618551 7.200609 8.692583 6.760273 9.138524 6.776059 9.279144 8.203350 5.856790 10.457471 4.416382 11.646287 3.782956 12.781634 2.428179 14.021482 1.397408 14.522937 2.797888 14.852656 0.000000 8.618526 8.692751 7.200765 9.138702 6.760336 9.279211 6.776093 8.203369 10.457478 5.856804 11.646323 4.416413 12.781602 3.782949 14.021485 2.428175 14.522907 1.397408 14.852730 2.797890 15.768796 0.000000 8.932324 7.791444 9.128968 7.592236 9.309773 7.283431 9.617711 8.577188 6.159635 10.893644 4.834746 12.064455 3.768164 13.293360 2.428466 14.513774 2.798042 14.821441 1.396166 15.514887 2.420594 16.068484 0.000000 8.932289 9.128854 7.791290 9.309744 7.592098 9.617661 7.283351 8.577130 10.893579 6.159591 12.064391 4.834680 13.293272 3.768167 14.513700 2.428462 14.821328 2.798044 15.514877 1.396167 16.068389 2.420595 16.704973 0.000000 9.387844 7.980788 9.420956 7.699750 9.782300 7.599372 10.038765 8.987967 6.577854 11.277273 5.151625 12.449496 4.277326 13.639520 2.806223 14.862237 2.423835 15.263611 2.423731 15.771222 1.398051 16.502168 1.399259 16.967737 0.000000 9.387812 9.420974 7.980778 9.782370 7.699701 10.038768 7.599344 8.987943 11.277238 6.577836 12.449474 5.151603 13.639450 4.277323 14.862192 2.806218 15.263527 2.423836 15.771247 2.423732 16.502108 1.398052 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4.915152 7.342538 2.666974 8.727250 2.121162 9.769859 1.100875 11.188981 2.179907 11.764041 3.494173 12.179062 2.637990 13.164906 4.646033 13.539703 4.046429 14.001424 4.874470 7.741491 7.664444 6.642085 5.514370 6.077750 7.673735 5.865903 4.786795 7.241453 2.402369 9.053598 3.099475 9.629142 0.000000 7.009189 5.344139 6.854557 4.799850 7.370701 4.976004 7.469705 6.446604 4.215129 8.715901 2.811946 9.932869 2.795745 11.129689 2.191243 12.438418 1.095611 12.753845 3.444918 13.582777 2.165049 14.104612 3.922327 14.860992 3.438549 15.109543 5.350842 4.949642 7.357897 7.406082 5.623968 3.875595 6.955459 8.432800 4.971130 8.900504 2.166813 9.994286 3.874322 11.207657 0.000000 7.009408 6.855027 5.344604 7.371145 4.800223 7.469938 4.976216 6.446790 8.716001 4.215221 9.932936 2.812015 11.129702 2.795761 12.438374 2.191245 12.753798 1.095611 13.582681 3.444917 14.104516 2.165047 14.860855 3.922324 15.109403 3.438548 7.358385 7.406537 5.351279 4.950167 6.955981 8.433281 5.624340 3.876001 8.900529 4.971158 9.994372 2.166937 11.207691 3.874333 12.029835 0.000000 7.132979 7.993436 9.167221 7.175135 8.931440 6.339505 8.628659 7.272500 4.968317 9.699214 4.061072 11.081429 2.683040 12.119815 2.180528 13.540086 3.439952 14.108831 1.097181 14.515976 3.915018 15.506746 2.174411 15.880613 3.439452 16.350220 8.522129 7.436238 9.810314 9.857346 8.002800 6.692818 8.257746 9.922749 4.751007 9.574075 4.714543 11.387224 2.357799 11.953820 4.354127 13.533704 0.000000 7.132682 9.167782 7.993931 8.932038 7.175183 8.628758 6.339431 7.272283 9.699130 4.968223 11.081486 4.061063 12.119799 2.683029 13.540135 2.180529 14.108930 3.439950 14.516018 1.097181 15.506882 3.915015 15.880698 2.174409 16.350347 3.439451 9.811088 9.857682 8.522563 7.437060 8.258669 9.923455 8.002600 6.692845 9.573719 4.750813 11.387440 4.714572 11.953703 2.357775 13.533802 4.354128 14.262660 0.000000 9.412604 7.670870 9.197117 7.243435 9.785249 7.456464 9.949296 8.915744 6.613450 11.201818 5.171561 12.412624 4.716608 13.614127 3.455848 14.916026 2.171179 15.202010 3.913718 16.063767 1.095881 16.539597 3.438697 17.337495 2.179983 17.567184 7.520919 7.213531 9.585967 9.750978 8.023811 6.271090 9.313676 10.823084 7.242910 11.371785 4.649501 12.444724 5.617808 13.685914 2.486164 14.450833 5.010898 16.009448 0.000000 9.412755 9.197710 7.671452 9.785790 7.243827 9.949550 7.456660 8.915898 11.201914 6.613513 12.412713 5.171616 13.614130 4.716614 14.915987 3.455848 15.202016 2.171178 16.063637 3.913716 16.539558 1.095881 17.337332 3.438696 17.567061 2.179985 9.586639 9.751529 7.521512 7.214217 9.314316 10.823692 8.024184 6.271494 11.371757 7.242888 12.444878 4.649615 13.685896 5.617803 14.450922 2.486158 16.009279 5.010896 16.848094 0.000000 9.518841 9.712483 11.037888 9.003934 11.019569 8.438990 10.858262 9.542421 7.129465 11.995061 5.954910 13.361409 4.663590 14.447089 3.460208 15.858415 3.922430 16.366858 2.174050 16.872597 3.440763 17.761745 1.095623 18.231280 2.180164 18.656785 10.034259 9.109397 11.583748 11.730279 9.847263 8.320294 10.333695 12.031154 7.107704 11.919139 6.265351 13.600057 4.717573 14.316074 5.017950 15.735868 2.500568 16.642912 4.347057 18.213240 0.000000 9.518607 11.038554 9.713092 11.020234 9.004089 10.858412 8.438983 9.542274 11.995009 7.129403 13.361489 5.954919 14.447068 4.663579 15.858453 3.460207 16.366983 3.922427 16.872586 2.174046 17.761901 3.440762 18.231310 1.095623 18.656891 2.180164 11.584647 11.730731 10.034838 9.110324 10.334655 12.031942 9.847194 8.320431 11.918808 7.107532 13.600314 6.265414 14.315932 4.717545 15.736032 5.017947 16.642830 2.500561 18.213456 4.347058 19.014860 0.000000 10.474430 9.590024 11.059469 9.040320 11.386675 8.894158 11.420187 10.226784 7.779560 12.644049 6.380515 13.945605 5.420389 15.109462 3.953879 16.475639 3.443989 16.860366 3.440735 17.571715 2.184349 18.232828 2.182798 18.895030 1.095520 19.213405 9.633073 9.027821 11.498089 11.694807 9.864879 8.162570 10.783596 12.423657 8.102320 12.696032 6.249343 14.066631 5.948443 15.083499 4.339739 16.149332 4.345818 17.431131 2.512940 18.598559 2.516069 19.733462 0.000000 10.474393 11.060156 9.590677 11.387324 9.040619 11.420410 8.894266 10.226799 12.644082 7.779566 13.945706 6.380555 15.109457 5.420390 16.475644 3.953883 16.860457 3.443990 17.571634 3.440735 18.232911 2.184350 18.894954 2.182797 19.213405 1.095519 11.498952 11.695357 9.633723 9.028700 10.784447 12.424412 9.865050 8.162861 12.695850 8.102222 14.066868 6.249443 15.083409 5.948428 16.149498 4.339738 17.430981 4.345816 18.598706 2.512944 19.733334 2.516070 20.270799 0.000000 0.8683967 0.0471121 0.0453711 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= 272 273 275 276 276 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14789 LenP2D= 45335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.55D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 268 268 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1040.36451213936 -1040.52060568930 -0.156093549946 -1040.70039804607 -0.179792356761 -1037.95155306870 2.748844977367 -1040.50654142520 -2.554988356507 -1040.78174567123 -0.275204246027 -1040.79355791770 -0.011812246467 -1040.79920603200 -0.005648114302 -1040.79945151327 -0.000245481268 -1040.79946354195 -0.000012028676 -1040.79946820474 -0.000004662797 -1040.79922298126 0.000245223478 -1040.79923852694 -0.000015545680 -1040.79923836449 0.000000162458 -1040.79923855758 -0.000000193090 -1040.79923856178 -0.000000004205 -1040.79923856223 -0.000000000447 -1040.79923856230 -0.000000000070 -1040.79923856226 0.000000000042 -1040.79923856 19 1.036512759258e+03 -6.275479908546e+03 2.269545432550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -3.75869337e-05 1.46592334e+00 -1.52857055e-03 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000002914 -0.082224221 0.000085975 -0.001126454 0.012871295 -0.002476496 0.001124458 0.012875331 0.002446889 -0.006828932 0.003139394 -0.010607914 0.006830961 0.003164441 0.010599274 0.024754180 0.000471730 -0.005468689 -0.024757720 0.000484994 0.005465402 -0.000001538 0.064170523 -0.000064719 -0.030157596 -0.006692819 0.004998477 0.030158091 -0.006702118 -0.004984438 0.031684283 -0.002749145 -0.008928790 -0.031682004 -0.002732491 0.008934122 -0.025816357 -0.002410349 0.006909532 0.025815052 -0.002423118 -0.006901729 0.010810107 -0.007478227 0.003531292 -0.010806890 -0.007484200 -0.003513871 0.002473251 0.003671347 -0.006861234 -0.002474422 0.003684459 0.006852399 -0.002704246 -0.003653107 0.004600464 0.002703512 -0.003663643 -0.004593322 -0.000854097 0.003782433 -0.009967112 0.000858083 0.003803861 0.009958618 -0.006223342 0.000969314 0.009008451 0.006221983 0.000952277 -0.009010478 -0.009806380 0.004865490 -0.000923240 0.009804828 0.004867222 0.000915031 0.001120712 0.000582363 -0.000748391 0.000309427 -0.000892782 0.000052130 -0.001121145 0.000583871 0.000747159 -0.000308561 -0.000892485 -0.000048584 0.000067927 0.001158210 0.002131005 0.001883936 0.000036758 0.002175349 -0.000068068 0.001154042 -0.002133144 -0.001883377 0.000030072 -0.002175059 0.002865651 0.000258363 0.001276699 -0.002866135 0.000254552 -0.001276577 -0.004157446 0.002741426 0.000443802 0.004156170 0.002740111 -0.000449726 0.004950284 -0.001946582 0.004141461 -0.004951671 -0.001956164 -0.004139665 0.003043662 -0.001718953 -0.003420120 -0.003043838 -0.001712330 0.003424155 0.002026808 -0.002017675 0.004466687 -0.002026598 -0.002026313 -0.004462467 -0.001494928 0.001292230 -0.004400007 0.001494936 0.001300904 0.004397475 -0.003002606 0.000673054 0.003650987 0.003002874 0.000666738 -0.003652869 -0.004788398 0.002063956 -0.000772836 0.004788660 0.002065964 0.000768643 0.082224221 0.011597576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.82426033242 -1040.82443838076 -0.000178048336 -1040.82443500604 0.000003374720 -1040.82444286706 -0.000007861021 -1040.82484535975 -0.000402492691 -1040.82485563748 -0.000010277729 -1040.82485433634 0.000001301138 -1040.82485581468 -0.000001478346 -1040.82485584122 -0.000000026535 -1040.82485584258 -0.000000001359 -1040.82485584271 -0.000000000132 -1040.82485584282 -0.000000000115 -1040.82485584282 0.000000000001 -1040.82485584 13 1.035249664709e+03 -6.195955382212e+03 2.230545676104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V -18.734466 -9.969774 -9.924193 -9.924191 -9.915896 -9.915893 -9.913391 -9.913388 -9.913022 -9.913020 -9.912430 -9.912428 -9.912350 -9.912349 -9.912319 -9.912314 -9.912141 -9.912131 -9.911707 -9.911706 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13254 0.85915 0.97495 0.87169 1.31821 1.04507 0.99695 0.44317 0.22027 0.36085 1.17432 0.81423 0.72612 0.62493 0.87123 0.87462 0.90131 0.10250 0.13976 0.16050 1.17432 0.81423 0.72612 0.62494 0.87122 0.87474 0.90119 0.10249 0.13996 0.16030 1.17425 0.81415 0.71921 0.70302 0.93297 0.85619 0.88712 0.21783 0.08473 0.17513 1.17425 0.81415 0.71921 0.70302 0.93296 0.85618 0.88713 0.21780 0.08483 0.17505 1.17441 0.81384 0.75078 0.43252 0.90998 0.87129 0.78839 -0.07396 -0.14322 0.12934 1.17441 0.81384 0.75078 0.43251 0.90999 0.87148 0.78819 -0.07396 -0.14399 0.13008 1.17460 0.81366 0.78207 0.46263 0.92363 0.85710 0.69379 0.21040 0.05690 0.20317 1.17442 0.81388 0.75591 0.58910 0.91865 0.90022 0.77974 0.00857 0.15707 0.23052 1.17442 0.81388 0.75591 0.58910 0.91866 0.90060 0.77934 0.00852 0.15696 0.23062 1.17438 0.81395 0.75309 0.52340 0.92069 0.89843 0.79434 0.02908 0.10832 0.20379 1.17438 0.81395 0.75309 0.52342 0.92069 0.89873 0.79403 0.02911 0.10806 0.20409 1.17442 0.81391 0.75708 0.55596 0.91901 0.89446 0.78157 0.00344 0.18145 0.23237 1.17442 0.81391 0.75708 0.55595 0.91901 0.89480 0.78121 0.00342 0.18130 0.23252 1.17439 0.81393 0.75789 0.42237 0.91358 0.88653 0.79721 -0.13134 -0.21551 0.10071 1.17439 0.81393 0.75789 0.42238 0.91358 0.88682 0.79691 -0.13135 -0.21656 0.10177 1.17438 0.81401 0.75144 0.56034 0.93057 0.88827 0.79171 0.11596 0.14354 0.21972 1.17438 0.81401 0.75144 0.56034 0.93058 0.88859 0.79138 0.11596 0.14330 0.21995 1.17440 0.81403 0.75371 0.55376 0.92109 0.89586 0.78846 0.06658 0.19265 0.23489 1.17440 0.81403 0.75371 0.55376 0.92109 0.89620 0.78811 0.06657 0.19250 0.23505 1.17442 0.81410 0.75469 0.52949 0.91505 0.90023 0.78857 -0.02005 0.16012 0.22214 1.17442 0.81410 0.75469 0.52949 0.91505 0.90060 0.78820 -0.02007 0.15990 0.22238 1.17441 0.81413 0.75430 0.53356 0.92827 0.89012 0.78716 0.07017 0.08104 0.20590 1.17441 0.81413 0.75430 0.53356 0.92827 0.89047 0.78681 0.07019 0.08067 0.20626 1.17443 0.81415 0.75648 0.53207 0.93701 0.87894 0.78213 0.13735 0.03814 0.19078 1.17443 0.81415 0.75648 0.53207 0.93701 0.87926 0.78182 0.13734 0.03762 0.19131 0.51463 0.27663 0.51295 0.27838 0.51463 0.27664 0.51295 0.27839 0.51047 0.27162 0.51628 0.27116 0.51047 0.27163 0.51628 0.27115 0.51004 0.22722 0.51004 0.22723 0.51843 0.26529 0.51843 0.26528 0.51517 0.25899 0.51517 0.25900 0.51798 0.25877 0.51798 0.25877 0.51584 0.25286 0.51584 0.25286 0.51602 0.25760 0.51602 0.25760 0.51597 0.25524 0.51597 0.25524 0.51558 0.25341 0.51558 0.25341 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 50 O C C 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 -0.222868 -0.389530 -0.389518 -0.564586 -0.564579 0.346634 0.346677 -0.177931 -0.328089 -0.328021 -0.219470 -0.219538 -0.313671 -0.313633 0.480263 0.480249 -0.389933 -0.389934 -0.395425 -0.395420 -0.238759 -0.238758 -0.239067 -0.239067 -0.241490 -0.241490 0.208740 0.208668 0.208738 0.208660 0.217907 0.212567 0.217904 0.212570 0.262735 0.262726 0.216288 0.216300 0.225843 0.225836 0.223241 0.223244 0.231305 0.231305 0.226377 0.226378 0.228796 0.228796 0.231016 0.231017 0.00000 3.43187536e-05 1.42373123e+00 -1.24277076e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 3.6188 -0.0032 3.6188 -113.2704 -148.6912 -157.6124 -0.0019 -1.2065 -0.0129 26.5876 -8.8332 -17.7544 -0.0019 -1.2065 -0.0129 0.0320 -4.0646 -0.0888 0.1766 -15.9296 0.0357 -0.1767 -3.4528 -0.0211 74.1207 -23819.6800 -1527.5018 -444.7931 -0.6753 -190.2969 -0.4498 0.6420 -73.3404 0.5405 -4647.4262 -5237.6823 -311.6895 -0.7243 -48.4535 -0.0245 0 -1040.8248558 3.041E-9 2.531E-5 19.76722,-6.5672472,-13.1999728,-0.0013928,-0.897017,-0.0095619 C01 [X(C25H24O1)] 0.0000343 1.4237312 -0.0012428 @ 0.000007789 -0.000033368 -0.000013766 -0.000045483 0.000034783 0.000036540 0.000044906 0.000034621 -0.000036606 0.000019699 0.000003216 -0.000015283 -0.000022459 0.000003004 0.000015187 0.000026104 -0.000028491 0.000007415 -0.000016074 -0.000030577 -0.000034651 -0.000014390 0.000022530 0.000041312 -0.000099495 0.000024443 0.000042170 0.000096026 0.000025911 -0.000042479 0.000107054 -0.000016996 -0.000038018 -0.000104627 -0.000018454 0.000037508 -0.000055594 -0.000004955 0.000006237 0.000056398 -0.000003598 -0.000005581 0.000038631 -0.000004770 0.000032555 -0.000039703 -0.000003970 -0.000032880 -0.000044184 0.000019664 -0.000011431 0.000043454 0.000019104 0.000011124 0.000007451 0.000000371 -0.000033384 -0.000007360 0.000000590 0.000032612 0.000029492 -0.000006976 0.000003783 -0.000029306 -0.000007032 -0.000004115 -0.000006456 0.000008653 0.000012658 0.000006607 0.000008358 -0.000012355 -0.000014722 -0.000008619 -0.000007887 0.000014763 -0.000008463 0.000007871 0.000001043 -0.000013174 -0.000016844 0.000008668 0.000002791 -0.000005937 -0.000000767 -0.000013142 0.000016942 -0.000008992 0.000002753 0.000006142 0.000014719 0.000003563 0.000012430 -0.000006395 -0.000013563 -0.000005933 -0.000014655 0.000002971 -0.000011940 0.000006547 -0.000014536 0.000005060 0.000024718 -0.000005402 -0.000006515 -0.000023475 -0.000006041 0.000006370 0.000010803 0.000005462 0.000010119 -0.000010696 0.000005053 -0.000009694 0.000007073 0.000008427 0.000004269 -0.000006711 0.000007786 -0.000003774 -0.000024167 0.000000443 -0.000007655 0.000023665 0.000000422 0.000008074 -0.000000011 -0.000001358 -0.000000060 -0.000000022 -0.000001399 0.000000310 0.000003283 0.000002640 -0.000005284 -0.000003325 0.000002566 0.000005414 0.000002974 -0.000001556 -0.000008485 -0.000002856 -0.000001467 0.000008361 0.000003047 -0.000001182 0.000000758 -0.000002986 -0.000001038 -0.000000663 316.2668999999998 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264877 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C25H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2668999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26416.inp" -scrdir="/scratch/" chk=000264877-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 000264877 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000026 0.011550 0.004850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.651150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.3351703654 308 720 308 91 91 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 50 50 50 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 0 316.2668999999998 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663502 0.000000 4.663478 1.542747 0.000000 3.710519 1.555344 2.593175 0.000000 3.710514 2.593196 1.555344 3.131203 0.000000 2.418047 2.610486 3.287609 1.523362 3.071030 0.000000 2.418077 3.287743 2.610532 3.071178 1.523364 2.590171 0.000000 1.279128 3.408576 3.408533 2.607287 2.607309 1.503070 1.503074 0.000000 2.842703 3.602643 4.498799 2.568013 4.214731 1.382442 3.769133 2.457807 0.000000 2.842749 4.499051 3.602802 4.215050 2.568021 3.769237 1.382443 2.457787 4.905429 0.000000 4.265824 4.036589 5.263094 3.119065 5.286376 2.537084 5.070999 3.852564 1.447427 6.264703 0.000000 4.265855 5.263463 4.036902 5.286796 3.119147 5.071126 2.537118 3.852564 6.264683 1.447424 7.587031 0.000000 5.079171 5.359459 6.568272 4.496055 6.475241 3.777241 6.221843 4.919873 2.475810 7.373763 1.378450 8.731497 0.000000 5.079104 6.568696 5.359827 6.475710 4.496136 6.221964 3.777237 4.919794 7.373740 2.475772 8.731536 1.378456 9.839609 0.000000 6.532832 6.298235 7.640416 5.546237 7.719878 5.083990 7.584572 6.326997 3.869214 8.770545 2.551420 10.108092 1.467444 11.240296 0.000000 6.532779 7.640942 6.298721 7.720416 5.546409 7.584731 5.084035 6.326958 8.770539 3.869195 10.108148 2.551442 11.240288 1.467441 12.629259 0.000000 7.329296 6.208052 7.675747 5.596767 8.033347 5.522101 8.055827 6.922378 4.537078 9.290169 3.091233 10.563801 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7.520919 7.213531 9.585967 9.750978 8.023811 6.271090 9.313676 10.823084 7.242909 11.371785 4.649501 12.444724 5.617808 13.685914 2.486165 14.450834 5.010898 16.009447 0.000000 9.412756 9.197711 7.671452 9.785790 7.243828 9.949550 7.456661 8.915899 11.201915 6.613513 12.412714 5.171617 13.614130 4.716614 14.915987 3.455849 15.202017 2.171178 16.063637 3.913716 16.539558 1.095881 17.337332 3.438696 17.567062 2.179985 9.586639 9.751529 7.521512 7.214217 9.314317 10.823692 8.024184 6.271494 11.371758 7.242888 12.444879 4.649616 13.685897 5.617803 14.450923 2.486159 16.009280 5.010897 16.848095 0.000000 9.518840 9.712482 11.037888 9.003934 11.019569 8.438990 10.858261 9.542420 7.129465 11.995061 5.954909 13.361409 4.663590 14.447089 3.460208 15.858415 3.922429 16.366858 2.174050 16.872597 3.440763 17.761745 1.095623 18.231281 2.180163 18.656784 10.034259 9.109397 11.583748 11.730279 9.847263 8.320294 10.333695 12.031154 7.107704 11.919139 6.265351 13.600057 4.717572 14.316074 5.017949 15.735868 2.500568 16.642912 4.347056 18.213241 0.000000 9.518607 11.038555 9.713092 11.020234 9.004089 10.858412 8.438983 9.542275 11.995009 7.129403 13.361490 5.954919 14.447068 4.663579 15.858453 3.460207 16.366984 3.922427 16.872586 2.174047 17.761901 3.440762 18.231310 1.095623 18.656891 2.180164 11.584647 11.730732 10.034838 9.110324 10.334656 12.031942 9.847194 8.320432 11.918809 7.107532 13.600315 6.265414 14.315932 4.717545 15.736032 5.017947 16.642830 2.500562 18.213457 4.347058 19.014860 0.000000 10.474429 9.590024 11.059468 9.040320 11.386674 8.894158 11.420186 10.226783 7.779560 12.644049 6.380514 13.945604 5.420388 15.109462 3.953879 16.475638 3.443988 16.860366 3.440736 17.571715 2.184348 18.232828 2.182798 18.895030 1.095519 19.213404 9.633073 9.027821 11.498089 11.694807 9.864879 8.162570 10.783596 12.423656 8.102319 12.696032 6.249342 14.066630 5.948442 15.083498 4.339739 16.149332 4.345817 17.431131 2.512939 18.598559 2.516069 19.733462 0.000000 10.474393 11.060156 9.590676 11.387324 9.040619 11.420410 8.894267 10.226799 12.644082 7.779566 13.945706 6.380555 15.109456 5.420389 16.475644 3.953883 16.860457 3.443990 17.571634 3.440735 18.232911 2.184350 18.894954 2.182797 19.213405 1.095520 11.498952 11.695357 9.633723 9.028699 10.784447 12.424411 9.865049 8.162862 12.695851 8.102221 14.066868 6.249443 15.083409 5.948428 16.149498 4.339738 17.430982 4.345816 18.598706 2.512944 19.733334 2.516070 20.270798 0.000000 C25H24O 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 0 316.2668999999998 AuxInfo=1/0/N:25,26,21,23,22,24,2,3,11,12,17,19,18,20,13,14,4,5,9,10,15,16,6,7,8,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:50O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8683967 0.0471121 0.0453711 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= 20910 NPrTT= 106648 LenC2= 14789 LenP2D= 45335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.55D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 268 268 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1040.41782329960 -1040.55508836689 -0.137265067297 -1040.63225005437 -0.077161687476 -1037.94313007485 2.689119979522 -1040.59621661313 -2.653086538286 -1040.76563063458 -0.169414021446 -1040.81035235005 -0.044721715474 -1040.82357662457 -0.013224274515 -1040.82440715055 -0.000830525981 -1040.82446409246 -0.000056941911 -1040.82447535010 -0.000011257644 -1040.82483642344 -0.000361073340 -1040.82485171415 -0.000015290708 -1040.82485099141 0.000000722740 -1040.82485184334 -0.000000851923 -1040.82485185708 -0.000000013740 -1040.82485185867 -0.000000001591 -1040.82485185887 -0.000000000205 -1040.82485185891 -0.000000000037 -1040.82485185892 -0.000000000010 -1040.82485186 20 1.035249695802e+03 -6.195955403745e+03 2.230545685719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.58D+03 4.80D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 5.61D+02 5.35D+00. 150 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.30D+00 1.18D-01. 150 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.08D-04 1.90D-03. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.04D-07 1.80D-05. 8 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 8.06D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.01D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 699 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 410.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 846.800 0.003 238.598 -21.211 0.002 147.024 1502.567 0.004 483.117 -85.667 0.008 259.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6145.500S Mon Mar 5 21:28:57 2018 -18.73447 -9.96977 -9.92419 -9.92419 -9.91590 -9.91589 -9.91339 -9.91339 -9.91302 -9.91302 -9.91243 -9.91243 -9.91235 -9.91235 -9.91232 -9.91231 -9.91214 -9.91213 -9.91171 -9.91171 -9.90905 -9.90905 -9.90323 -9.90323 -9.89983 -9.89974 -0.92545 -0.78566 -0.78565 -0.76047 -0.74573 -0.73085 -0.71241 -0.69896 -0.68135 -0.68124 -0.67243 -0.66695 -0.63498 -0.60416 -0.57561 -0.57466 -0.55621 -0.55223 -0.54247 -0.52809 -0.51572 -0.50032 -0.48064 -0.47502 -0.46682 -0.44467 -0.44008 -0.42296 -0.42167 -0.41656 -0.40899 -0.40766 -0.39731 -0.38854 -0.37981 -0.37856 -0.37657 -0.37245 -0.37093 -0.36827 -0.35668 -0.35430 -0.34188 -0.34008 -0.33781 -0.33779 -0.32093 -0.31526 -0.31193 -0.31132 -0.30603 -0.30188 -0.29998 -0.29268 -0.28973 -0.28780 -0.28742 -0.27988 -0.24691 -0.24248 -0.23292 -0.23290 -0.19631 -0.18838 -0.17897 -0.10790 -0.08866 -0.04701 -0.04333 -0.04087 -0.01838 0.01044 0.02910 0.04551 0.07650 0.07984 0.08782 0.09267 0.10208 0.10258 0.10539 0.10999 0.11308 0.11998 0.12087 0.12637 0.12722 0.12820 0.13143 0.13200 0.13554 0.13715 0.14732 0.15006 0.15808 0.16036 0.16524 0.17644 0.17771 0.18305 0.19296 0.19372 0.19488 0.20510 0.21553 0.22094 0.22180 0.22305 0.22765 0.23419 0.23474 0.23483 0.25094 0.25637 0.26252 0.26292 0.26648 0.26736 0.27173 0.27825 0.28039 0.28929 0.29515 0.29606 0.29918 0.30299 0.30896 0.30986 0.31429 0.31730 0.31996 0.32268 0.32834 0.33332 0.34172 0.34446 0.34620 0.34800 0.35125 0.35416 0.36233 0.36244 0.36495 0.36506 0.37166 0.37856 0.38161 0.38408 0.38418 0.38863 0.39311 0.39575 0.40276 0.40412 0.40661 0.41381 0.41450 0.42329 0.42714 0.42835 0.42938 0.43410 0.44104 0.44220 0.44583 0.45425 0.45555 0.47538 0.47778 0.48380 0.48450 0.49928 0.50197 0.50559 0.51144 0.51290 0.52730 0.53578 0.54836 0.55602 0.56330 0.58076 0.58664 0.58998 0.59785 0.60291 0.61250 0.61264 0.61602 0.61692 0.62701 0.64187 0.65940 0.66042 0.66298 0.66977 0.68522 0.69953 0.70622 0.72858 0.73775 0.74232 0.83399 0.83555 0.86056 0.86768 0.88089 0.89759 0.90131 0.90334 0.90854 0.92185 0.93076 0.93645 0.94216 0.95823 0.95862 0.96822 0.97834 0.98630 1.00324 1.00666 1.02227 1.02712 1.04802 1.05801 1.05941 1.07091 1.09254 1.11597 1.12738 1.12820 1.13702 1.13911 1.14272 1.14438 1.15637 1.16334 1.19078 1.19233 1.21819 1.22552 1.28399 1.28689 1.29204 1.32883 1.33727 1.38290 1.39417 1.39517 1.42333 1.45390 1.46229 1.49800 1.49902 1.67652 22.27938 22.34555 22.43297 22.47971 22.49920 22.52423 22.54457 22.54759 22.54795 22.56012 22.58434 22.61738 22.63423 22.64175 22.65207 22.66076 22.68025 22.68207 22.69358 22.75323 22.75484 22.77596 22.78018 22.79041 22.79198 41.56408 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 50 O C C 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 -0.222865 -0.389524 -0.389513 -0.564588 -0.564580 0.346640 0.346683 -0.177933 -0.328086 -0.328019 -0.219474 -0.219541 -0.313670 -0.313633 0.480265 0.480253 -0.389930 -0.389932 -0.395427 -0.395422 -0.238760 -0.238758 -0.239072 -0.239073 -0.241489 -0.241489 0.208737 0.208665 0.208735 0.208657 0.217904 0.212567 0.217901 0.212570 0.262733 0.262724 0.216289 0.216301 0.225843 0.225836 0.223241 0.223244 0.231305 0.231305 0.226377 0.226377 0.228797 0.228798 0.231016 0.231016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C C C C C C C C C C C -0.222865 0.027879 0.027879 -0.134118 -0.134109 0.346640 0.346683 -0.177933 -0.065354 -0.065295 -0.003184 -0.003240 -0.087828 -0.087797 0.480265 0.480253 -0.166689 -0.166689 -0.164122 -0.164117 -0.012383 -0.012381 -0.010275 -0.010275 -0.010474 -0.010472 0.00000 -6.25859360e-05 1.42373833e+00 -3.47469993e-04 8.46799891e+02 3.32003765e-03 2.38597542e+02 -2.12112178e+01 2.20643005e-03 1.47023563e+02 -5.0025 -0.0012 0.0012 0.0013 3.6480 7.5320 12.4776 17.6610 24.3804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4361 17.6363 24.3643 31.6710 51.7464 52.6664 65.8709 83.5847 109.5883 120.4041 151.3108 154.7795 180.5389 187.1717 227.8134 233.0992 239.7019 277.1890 285.3450 309.5181 330.2006 351.2643 364.6824 372.3848 401.2302 402.6456 407.2101 451.6974 466.7128 486.3678 508.8078 520.0388 555.3621 592.9954 604.1043 615.1246 615.5012 644.4836 659.2191 693.4582 693.4630 716.1966 745.0041 766.8051 768.8910 820.3597 827.7734 835.4652 843.1094 843.1271 863.6318 867.2425 876.8836 877.9511 906.5574 922.6218 922.7455 930.4409 937.2375 942.8894 977.0600 977.1774 983.9707 987.0806 987.0945 987.8118 998.4442 999.3947 1024.1272 1025.5319 1025.8795 1045.6095 1082.7998 1083.5179 1086.3415 1107.6612 1134.3355 1172.7942 1172.8183 1184.1069 1185.3245 1190.7991 1191.1593 1210.6959 1213.6438 1235.5281 1236.2744 1248.5301 1261.3740 1285.5367 1305.0604 1306.0559 1314.6691 1315.4417 1316.7536 1331.8504 1333.1169 1341.6896 1345.9650 1366.9375 1367.5605 1389.3769 1389.5399 1440.6106 1440.7277 1461.1410 1463.0311 1479.2923 1481.3357 1482.2748 1483.4916 1490.8511 1576.8834 1577.4599 1590.3901 1600.5242 1607.3263 1607.3599 1624.0420 1633.9929 2968.1231 2974.3135 2974.5193 2976.9396 3024.0384 3037.5417 3043.5583 3045.1056 3086.2878 3086.3052 3095.4358 3095.8059 3114.1532 3114.3379 3119.8295 3119.8425 3126.4606 3126.4702 3139.4822 3139.4928 3149.7004 3149.7117 3165.7655 3165.8471 6.4251 5.5526 3.6335 3.8162 5.1492 4.7619 6.4913 3.7449 3.6013 5.9564 3.6673 4.0603 5.4872 3.2592 2.1590 2.0559 3.4481 3.1866 3.4747 3.1927 3.3186 4.4281 5.0017 2.9508 2.8248 2.7793 2.9160 3.5402 2.8021 4.8569 2.8310 2.9873 2.8164 4.7441 5.5201 6.3245 6.4184 3.3088 3.8026 1.6939 1.6942 3.5048 3.4650 1.7256 1.8995 2.7177 4.9441 2.0522 1.2928 1.3032 2.0732 3.1625 1.6173 1.6995 2.2511 1.5554 1.5722 1.5105 1.5133 2.3242 1.3820 1.3902 1.2055 6.1238 5.1345 1.2799 1.2986 1.2763 2.6061 2.1948 2.2043 1.9744 1.7333 1.6388 1.8660 2.8631 1.2073 1.0802 1.0761 2.0768 2.0591 1.1327 1.1188 1.2342 2.3849 1.8650 1.9639 1.2502 1.2678 1.7300 1.5249 1.5122 1.5775 1.2571 1.5572 1.5178 1.3389 1.3885 1.4988 1.7580 1.9133 4.7321 4.5337 2.3364 2.3355 1.0904 1.0922 1.2232 1.2147 2.0578 1.8946 7.1796 5.8668 5.6925 5.9536 6.4578 5.7284 5.7594 5.2649 5.6268 1.0591 1.0661 1.0655 1.0609 1.1011 1.0977 1.0957 1.1005 1.0902 1.0902 1.0893 1.0895 1.0878 1.0878 1.0868 1.0868 1.0860 1.0860 1.0912 1.0912 1.0961 1.0961 1.1015 1.1015 0.0006 0.0010 0.0013 0.0023 0.0081 0.0078 0.0166 0.0154 0.0255 0.0509 0.0495 0.0573 0.1054 0.0673 0.0660 0.0658 0.1167 0.1443 0.1667 0.1802 0.2132 0.3219 0.3919 0.2411 0.2679 0.2655 0.2849 0.4256 0.3596 0.6769 0.4318 0.4760 0.5118 0.9829 1.1869 1.4099 1.4326 0.8097 0.9736 0.4799 0.4800 1.0592 1.1331 0.5978 0.6616 1.0776 1.9960 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