Gaussian 09 GINC-KIMIK2103 CBGUSER 000115852 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,13,9,12,8,11,10,6,3,7,4,5,2,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s1s2;s2;s3;s4s7;s5s9;s5;s8s12;s4;s4;s5;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1928.inp" -scrdir="/scratch/" chk=000115852.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115852 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 16 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 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 7 42 3 6 7 8 4 9 17 10 14 15 6 11 12 16 18 19 10 20 13 21 22 11 23 24 25 26 27 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4158 0.9716 1.5521 1.5392 1.5409 1.5458 1.5732 1.5346 1.1012 1.5485 1.5415 1.5367 1.5355 1.5463 1.5481 1.5416 1.0986 1.0953 1.5247 1.0968 1.5271 1.0985 1.0973 1.5284 1.0952 1.096 1.0974 1.0964 1.0972 1.0979 1.5279 1.0973 1.099 1.0928 1.0973 1.096 1.0957 1.096 1.0968 1.0943 1.0928 1.0959 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 7 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 10 10 14 6 6 6 11 11 12 2 2 2 5 5 18 1 1 1 2 2 10 2 2 2 13 13 21 3 3 3 11 11 23 4 4 4 7 7 25 5 5 5 9 9 27 5 5 5 13 13 29 8 8 8 12 12 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 6 7 8 7 8 8 4 9 17 9 17 17 10 14 15 14 15 15 11 12 16 12 16 16 5 18 19 18 19 19 2 10 20 10 20 20 13 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.9219 111.5551 101.2372 112.926 113.0063 107.69 110.4507 105.7029 115.2402 106.6321 116.8987 106.3415 105.2722 104.933 109.2434 115.9745 109.8431 109.2136 107.5518 109.0208 109.1788 109.3226 112.8642 108.1787 108.2208 109.9196 110.0892 111.5869 109.546 109.8584 105.7529 113.6648 110.1919 108.0422 104.5061 110.7675 109.6134 114.1822 108.8429 110.5295 108.1875 108.8319 105.916 115.6852 108.5505 110.8273 107.9213 109.7934 103.2798 105.9106 111.5217 112.864 110.5453 110.5263 105.5576 115.7247 108.8546 109.8579 107.8663 108.7346 105.2778 115.4875 110.2664 108.5433 109.1586 107.0728 105.8275 113.4407 110.0268 109.0066 110.2267 108.9941 104.7711 111.4086 110.9594 111.2262 107.8623 107.3602 107.8497 110.5876 111.9894 112.0992 106.8802 106.8092 108.1986 111.3027 111.0413 111.3119 107.7881 107.4287 107.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 42 42 42 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 14 14 14 15 15 15 3 3 3 10 10 10 15 15 15 3 3 3 10 10 10 14 14 14 11 11 11 12 12 12 16 16 16 6 6 6 12 12 12 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 11 11 11 12 12 12 1 1 1 2 2 2 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 29 29 29 30 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 10 20 4 9 17 4 9 17 4 9 17 5 18 19 5 18 19 5 18 19 1 10 20 1 10 20 1 10 20 13 21 22 13 21 22 13 21 22 10 14 15 10 14 15 10 14 15 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 18 19 2 18 19 2 18 19 9 27 28 9 27 28 9 27 28 13 29 30 13 29 30 13 29 30 39 40 41 39 40 41 39 40 41 4 25 26 4 25 26 4 25 26 12 31 32 12 31 32 12 31 32 5 27 28 5 27 28 5 27 28 8 31 32 8 31 32 8 31 32 -66.2553 50.6526 170.3845 85.4769 -45.2227 -161.6299 -34.9819 -165.6815 77.9113 -153.0692 76.2312 -40.1759 59.9765 -179.2636 -62.1607 173.2649 -65.9752 51.1276 -64.4684 56.2915 173.3943 162.5577 42.3822 -75.5829 43.1312 -77.0443 164.9906 -77.5771 162.2474 44.2823 -67.7834 171.2346 55.3092 55.8314 -65.1507 178.9239 179.6636 58.6815 -57.2438 15.0228 132.746 -105.5606 144.7629 -97.5139 24.1794 -98.0731 19.65 141.3434 34.024 -87.4128 159.826 -91.0524 147.5108 34.7496 151.201 29.7642 -82.997 11.3185 -108.9923 132.3759 -105.9961 133.6931 15.0613 136.2755 15.9648 -102.6671 -58.3127 61.8853 -178.0548 56.2786 176.4766 -63.4634 175.0351 -64.7669 55.2931 176.4478 -64.4611 57.3745 58.1967 177.2878 -60.8766 -60.9633 58.1278 179.9634 -62.2703 176.6431 60.8877 61.4435 -59.6431 -175.3985 179.6582 58.5715 -57.1839 51.5177 -70.1094 175.0954 -69.9816 168.3913 53.5961 170.3066 48.6795 -66.1158 -49.6877 -173.9915 70.508 71.7222 -52.5816 -168.0822 -168.5903 67.1059 -48.3947 59.9408 -179.971 -59.8746 -58.6564 61.4318 -178.4717 178.7523 -61.1595 58.9369 -156.3136 -35.3687 81.1292 -33.8405 87.1045 -156.3976 84.9109 -154.1441 -37.6462 -44.6941 79.3014 -166.3323 76.6509 -159.3536 -44.9873 -168.7024 -44.7069 69.6594 -37.7436 84.4106 -161.9072 84.0301 -153.8157 -40.1335 -164.071 -41.9168 71.7653 41.4938 -82.3928 163.1389 166.3732 42.4866 -71.9817 -79.5007 156.6127 42.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10603 LenP2D= 35719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00255 0.00311 0.00349 0.00456 0.00533 0.00682 0.00935 0.01103 0.01466 0.01606 0.02180 0.02360 0.02660 0.02831 0.03665 0.03741 0.03827 0.03953 0.04152 0.04379 0.04502 0.04597 0.04723 0.04765 0.04792 0.04840 0.04952 0.05120 0.05162 0.05264 0.05370 0.05394 0.05405 0.05416 0.05441 0.05534 0.05572 0.05677 0.05728 0.06068 0.06455 0.07121 0.07196 0.07328 0.07629 0.07931 0.08060 0.08376 0.08417 0.08508 0.08781 0.08821 0.08866 0.08870 0.09505 0.10600 0.10723 0.11869 0.12207 0.12406 0.14059 0.14970 0.15521 0.15895 0.15992 0.16000 0.16000 0.16000 0.16000 0.16004 0.16038 0.16194 0.16480 0.17246 0.18725 0.22543 0.24140 0.25235 0.25950 0.26273 0.26425 0.26718 0.27055 0.27574 0.27887 0.28318 0.28416 0.28554 0.28673 0.29226 0.29263 0.29651 0.33342 0.33727 0.33799 0.33846 0.33862 0.33929 0.33982 0.33987 0.34000 0.34013 0.34025 0.34046 0.34103 0.34130 0.34133 0.34136 0.34139 0.34145 0.34163 0.34191 0.34259 0.34327 0.34458 0.34746 0.35685 0.36852 0.51956 RFO step: Lambda=-2.84989923D-07. 1 2 0.00122141 0.00000083 0.00000075 0.00000051 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 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2.09663 2.93521 2.08792 2.09485 2.09648 2.08713 2.09455 2.09621 2.93117 2.09608 2.09880 2.08792 2.09406 2.09050 2.09236 2.09143 2.09187 2.08975 2.08683 2.09177 2.09235 2.09143 1.89081 1.93774 1.76541 1.99219 1.94549 1.88619 1.93616 1.86269 1.99564 1.84792 2.05136 1.83370 1.85553 1.81871 1.89998 2.00887 1.93212 1.91926 1.88461 1.88966 1.88990 1.91857 1.98473 1.89001 1.89068 1.92948 1.91005 1.94367 1.90279 1.90291 1.87372 2.00896 1.99169 1.79433 1.83385 1.89965 1.93590 1.98451 1.87435 1.91354 1.91605 1.91266 1.85824 2.01358 1.89153 1.91410 1.89879 1.90246 1.83490 1.85600 1.92443 1.96350 1.90183 1.95336 1.86475 2.01898 1.87046 1.90490 1.90677 1.90377 1.85162 2.01444 1.91114 1.86869 1.91599 1.89008 1.85637 1.96603 1.91491 1.90927 1.92147 1.90201 1.84622 1.94089 1.93511 1.94062 1.88027 1.88266 1.88176 1.91282 1.95367 1.95980 1.87358 1.87502 1.88530 1.94056 1.93905 1.93870 1.87982 1.88231 1.88079 -1.22065 0.90210 2.99988 1.47272 -0.82655 -2.86324 -0.59348 -2.89275 1.35373 -2.67343 1.31049 -0.72621 1.07400 -3.11315 -1.04429 3.02788 -1.15927 0.90959 -1.12335 0.97269 3.04155 2.91971 0.71359 -1.36083 0.85912 -1.34701 2.86176 -1.24375 2.83331 0.75889 -1.18456 2.97529 0.96310 0.98040 -1.14294 3.12806 3.11808 0.99474 -1.01744 0.25809 2.32025 -1.84501 2.52601 -1.69503 0.42291 -1.69894 0.36321 2.48114 0.63602 -1.49717 2.79181 -1.56837 2.58164 0.58743 2.66832 0.53514 -1.45907 0.18829 -1.87098 2.33252 -1.85168 2.37224 0.29255 2.35047 0.29120 -1.78849 -1.06338 1.02821 3.12150 0.92582 3.01741 -1.17248 3.02764 -1.16396 0.92934 3.11296 -1.09352 1.03057 1.06589 -3.14059 -1.01649 -1.04396 1.03274 -3.12635 -1.08994 3.09286 1.05229 1.06941 -1.03097 -3.07154 3.13180 1.03142 -1.00915 0.89733 -1.23377 3.05145 -1.20387 2.94822 0.95025 2.97689 0.84580 -1.15217 -0.88968 -3.06180 1.21567 1.21138 -0.96074 -2.96646 -2.96976 1.14130 -0.86442 1.04189 3.13533 -1.05445 -1.01934 1.07410 -3.11568 3.10380 -1.08595 1.00746 -2.78815 -0.71399 1.34444 -0.57141 1.50274 -2.72201 1.47851 -2.73052 -0.67209 -0.80747 1.33962 -2.92559 1.29252 -2.84358 -0.82560 -2.95561 -0.80853 1.20945 -0.68714 1.42450 -2.84185 1.44216 -2.72939 -0.71256 -2.84906 -0.73743 1.27941 0.76711 -1.37630 2.88936 2.93670 0.79329 -1.22423 -1.32656 2.81320 0.79569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.006521 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.035897e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 7 42 3 6 7 8 4 9 17 10 14 15 6 11 12 16 18 19 10 20 13 21 22 11 23 24 25 26 27 28 13 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4707 0.9915 1.5659 1.55 1.5594 1.5507 1.5975 1.5556 1.112 1.5695 1.553 1.5511 1.5528 1.5607 1.5612 1.5489 1.1099 1.1088 1.5454 1.1066 1.5492 1.1097 1.1095 1.5533 1.1048 1.1085 1.1094 1.1044 1.1083 1.1093 1.5512 1.1092 1.1106 1.1048 1.1081 1.1062 1.1072 1.1067 1.107 1.1058 1.1043 1.1069 1.1072 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 7 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 10 10 14 6 6 6 11 11 12 2 2 2 5 5 18 1 1 1 2 2 10 2 2 2 13 13 21 3 3 3 11 11 23 4 4 4 7 7 25 5 5 5 9 9 27 5 5 5 13 13 29 8 8 8 12 12 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 42 6 7 8 7 8 8 4 9 17 9 17 17 10 14 15 14 15 15 11 12 16 12 16 16 5 18 19 18 19 19 2 10 20 10 20 20 13 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.3626 111.0209 101.146 114.1808 111.4633 108.0695 110.9112 106.7221 114.342 105.8835 117.5227 105.071 106.3176 104.2018 108.8709 115.0955 110.7148 109.955 107.9764 108.2685 108.279 109.9288 113.7332 108.2815 108.322 110.546 109.4401 111.365 109.0188 109.0249 107.3653 115.1259 114.1236 102.8212 105.0656 108.8232 110.8978 113.722 107.3757 109.6387 109.7768 109.585 106.4723 115.3612 108.3759 109.6681 108.7951 109.0007 105.1447 106.3519 110.2596 112.5067 108.9574 111.9024 106.8527 115.6908 107.1503 109.1437 109.2444 109.0812 106.0984 115.4332 109.4996 107.0519 109.7798 108.29 106.365 112.6572 109.7051 109.3974 110.0879 108.9698 105.7869 111.2025 110.8652 111.1986 107.7306 107.8708 107.8173 109.5949 111.9318 112.2805 107.3545 107.438 108.0213 111.1838 111.103 111.0717 107.7052 107.8536 107.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 42 42 42 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 14 14 14 15 15 15 3 3 3 10 10 10 15 15 15 3 3 3 10 10 10 14 14 14 11 11 11 12 12 12 16 16 16 6 6 6 12 12 12 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 11 11 11 12 12 12 1 1 1 2 2 2 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 29 29 29 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 10 20 4 9 17 4 9 17 4 9 17 5 18 19 5 18 19 5 18 19 1 10 20 1 10 20 1 10 20 13 21 22 13 21 22 13 21 22 10 14 15 10 14 15 10 14 15 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 18 19 2 18 19 2 18 19 9 27 28 9 27 28 9 27 28 13 29 30 13 29 30 13 29 30 39 40 41 39 40 41 39 40 41 4 25 26 4 25 26 4 25 26 12 31 32 12 31 32 12 31 32 5 27 28 5 27 28 5 27 28 8 31 32 8 31 32 8 31 -69.8933 51.7467 171.9284 84.332 -47.3887 -164.0904 -34.0431 -165.7639 77.5345 -153.2025 75.0768 -41.6249 61.561 -178.3505 -59.8001 173.4996 -66.4119 52.1384 -64.3807 55.7078 174.2581 167.3077 40.8856 -77.9323 49.2531 -77.169 164.0131 -71.2116 162.3663 43.5484 -67.9196 170.4284 55.1433 56.1434 -65.5086 179.2063 178.6017 56.9497 -58.3353 14.8468 133.0172 -105.6347 144.777 -97.0526 24.2954 -97.2917 20.8787 142.2268 36.445 -85.7744 159.9527 -89.8425 147.938 33.6651 152.8962 30.6768 -83.5961 10.7347 -107.2467 133.5801 -106.1628 135.8558 16.6827 134.606 16.6246 -102.5485 -61.0277 58.8032 178.7408 52.9546 172.7855 -67.277 173.3719 -66.7972 53.1404 178.4091 -62.601 59.0936 61.1342 -179.8759 -58.1813 -59.7582 59.2316 -179.0738 -62.4432 177.2159 60.2929 61.2953 -59.0456 -175.9686 179.4536 59.1127 -57.8103 51.3893 -70.6995 174.825 -69.0045 168.9067 54.4311 170.5381 48.4493 -66.0263 -50.9536 -175.4196 69.6665 69.4343 -55.0317 -169.9456 -170.1311 65.4029 -49.511 59.7216 179.6669 -60.3903 -58.3736 61.5717 -178.4854 177.8534 -62.2014 57.7415 -159.7426 -40.9035 77.0327 -32.7047 86.1343 -155.9295 84.7106 -156.4503 -38.5141 -46.1921 76.8216 -167.5533 74.1157 -162.8706 -47.2455 -169.2844 -46.2708 69.3544 -39.3483 81.6183 -162.8167 82.6465 -156.3869 -40.8219 -163.2073 -42.2407 73.3243 43.8844 -78.9151 165.4886 168.2044 45.4048 -70.1915 -76.0602 161.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.011139 3.962761 4.370461 5.769534 2.196295 3.491343 5.481109 3.524416 3.608375 6.247322 2.823743 1.109213 2.191111 6.894587 6.092715 2.797116 4.839390 3.771245 4.342650 5.974086 3.964694 4.338048 3.316535 4.524503 6.376657 7.296760 3.768137 2.568197 0.000000 4.869968 3.475475 4.483797 5.736168 2.165092 2.801529 4.748442 2.943082 4.299004 5.750464 3.532852 1.110613 2.172754 7.013382 6.208441 2.626172 5.021071 2.554919 3.770541 5.309690 2.883762 3.951573 4.258726 5.350467 5.768338 6.769656 4.300199 3.766562 1.777078 0.000000 5.265119 2.983910 3.063550 4.660792 3.044252 3.572853 4.376568 2.185085 2.729421 5.255952 3.149547 2.191774 1.104793 5.384065 5.498595 4.430774 2.991463 4.086208 4.505535 4.462843 3.086219 2.435540 2.001337 3.687688 5.798283 6.126131 4.229352 3.306074 2.441897 3.074723 0.000000 5.166586 3.530264 4.271366 5.787437 3.551389 3.903522 4.734920 2.183569 4.258419 5.960295 4.312619 2.179786 1.108093 6.646098 6.705507 4.672238 4.245905 3.927302 4.997874 4.791629 2.440726 2.579639 3.719864 5.309525 6.405536 6.810466 5.345101 4.497396 2.583684 2.401971 1.764812 0.000000 4.633412 3.755860 2.817464 2.208678 5.828935 5.015123 3.298470 4.591293 4.004365 2.772326 5.312784 6.389962 5.601737 1.106227 3.489531 7.176383 2.338235 5.780641 4.994310 2.948321 5.324066 4.173513 4.398108 3.977014 3.802253 2.609021 5.482656 6.165309 7.104415 7.114628 5.317236 6.441337 0.000000 5.733424 4.227871 2.794058 2.205148 5.612767 5.188884 4.303987 5.190316 3.310524 3.535775 4.654399 6.342551 5.797286 1.107220 2.816049 6.863355 2.582681 6.168802 5.049681 4.285466 6.108827 4.968854 3.782678 2.815403 4.309530 3.697024 4.688686 5.340562 6.843445 7.238506 5.292339 6.755748 1.787652 0.000000 5.299914 4.588895 3.545237 2.209010 6.260882 5.449655 4.087519 5.787747 4.477515 2.888148 5.558849 7.178254 6.720958 1.106732 2.707247 7.371928 3.554888 6.293127 5.060927 4.131167 6.487134 5.625683 5.169715 4.135268 3.547131 2.598625 5.369356 6.435699 7.857960 7.910973 6.462757 7.687546 1.788853 1.789047 0.000000 5.179180 4.404408 3.599409 2.186968 5.219832 4.521462 4.216902 5.907795 4.119320 2.796423 4.531187 6.533718 6.629365 2.735991 1.106963 5.900115 4.286745 5.388544 3.729893 4.850783 6.511687 6.204668 5.148405 3.778348 2.644687 3.095078 3.903763 5.437588 7.167221 7.181202 6.548028 7.707252 3.727064 3.178206 2.465107 0.000000 5.754470 4.152675 2.959318 2.215856 4.468868 4.279999 4.559754 5.479453 2.836695 3.536104 3.348695 5.696305 5.826043 2.766634 1.105847 5.255355 3.648785 5.335968 3.741874 5.138957 6.296199 5.787867 3.818086 2.198099 3.634721 4.135290 2.800352 4.056840 6.112142 6.535077 5.521824 6.927059 3.817828 2.618789 3.024893 1.782845 0.000000 4.632502 3.454280 2.937099 2.219031 3.591802 3.094169 3.769837 4.938997 3.132186 2.812102 3.030751 5.028843 5.423048 3.498957 1.104292 4.130292 3.943905 4.008433 2.247905 4.649825 5.508180 5.507616 4.235192 3.096574 2.428022 3.636873 2.304808 3.977713 5.627137 5.633318 5.464124 6.510351 4.377441 3.834128 3.744156 1.782548 1.788281 0.000000 5.492043 4.237762 4.631164 5.063896 2.205338 2.796110 5.229191 5.041274 4.174182 5.258801 2.757418 3.502979 4.803219 6.551084 4.558604 1.106917 5.680540 3.120956 2.543801 6.230839 5.271662 6.063429 4.873333 4.707389 4.722256 6.318565 2.384150 3.162706 3.818552 3.659452 5.220403 5.628608 7.169895 6.764929 7.097498 5.329190 4.836246 3.557698 0.000000 6.406547 4.744688 5.109372 5.981322 2.204549 3.514031 6.056699 5.064675 4.290041 6.376026 2.783014 2.789447 4.293422 7.360582 5.686881 1.107226 5.990726 3.782051 3.770922 6.903378 5.354419 6.074495 4.613052 4.924166 6.071457 7.477984 2.951785 2.601933 2.608375 2.974885 4.632445 4.927201 7.881554 7.394297 8.086150 6.619807 5.743520 4.855004 1.787926 0.000000 5.250974 4.233610 5.095954 5.857789 2.203772 2.799773 5.284243 4.537073 4.807635 5.798564 3.501166 2.751540 4.163586 7.355461 5.774121 1.106721 5.998128 2.559431 3.110976 6.190599 4.477422 5.640865 5.231035 5.626015 5.379062 6.861734 3.655310 3.812532 3.150266 2.383582 4.869501 4.708937 7.749460 7.646384 8.032567 6.603136 6.158277 4.868542 1.789207 1.788421 0.000000 0.991512 2.818546 4.034306 3.945292 4.252719 2.722516 2.016118 3.657631 5.185821 2.657403 5.131171 4.895170 4.886574 5.154054 4.631633 4.888090 4.629359 2.348897 2.669156 2.859270 3.280873 4.240647 5.833545 5.929566 2.361028 3.214836 5.187958 6.168216 5.978641 4.782404 5.608874 5.528691 5.151270 6.041674 5.538845 4.967356 5.627158 4.261911 4.878287 5.972578 4.716487 0.000000 0.7406069 0.4780939 0.4055218 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10580 LenP2D= 35529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.050577623145 -661.164632464625 -0.114054841481 -661.491315664219 -0.326683199593 -661.496278849984 -0.004963185765 -661.499474059210 -0.003195209227 -661.499499638899 -0.000025579689 -661.499506131433 -0.000006492533 -661.500077799962 -0.000571668530 -661.500080317398 -0.000002517435 -661.500080160935 0.000000156463 -661.500080515820 -0.000000354886 -661.500080520578 -0.000000004758 -661.500080521264 -0.000000000687 -661.500080521314 -0.000000000050 -661.500080521297 0.000000000017 -661.500080521 15 6.588225337597e+02 -4.131023003019e+03 1.513900951197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25122442e-01 7.68277674e-01 1.03496625e-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 8 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 0.001966660 -0.040795442 -0.000144473 0.006661715 -0.002665889 0.015002478 -0.000287853 0.002649711 -0.002805785 -0.011148107 0.003755993 -0.001418896 0.006062737 0.004168671 -0.004320903 -0.004244165 -0.003166481 0.002659745 -0.001037678 0.019095617 -0.004750331 -0.000260365 -0.001676909 -0.002374138 0.004084076 -0.000651693 0.008631585 -0.009269336 0.003075563 0.006353448 -0.001087033 0.003669556 -0.003501544 0.001235309 -0.001653449 -0.001638756 0.000771694 0.001472737 0.007357328 -0.000002079 0.000136298 0.000562423 0.001931514 0.001982532 0.000005102 -0.000952205 -0.000313102 0.001566350 -0.003782224 -0.003762046 0.004528348 0.003817467 -0.006565603 -0.000651576 -0.004800250 0.006348315 -0.005568838 0.001840751 -0.006834704 0.003487292 -0.000870891 -0.006189886 -0.005664078 -0.005927314 -0.001392463 0.005220958 0.002964292 -0.002719398 0.006661886 -0.005722657 0.006292656 -0.001810614 0.004225410 0.001301084 -0.006516319 -0.006191358 -0.000046512 0.000585225 -0.000896627 0.001547806 -0.008524214 0.006493811 0.003061643 0.001996947 0.004756633 0.005985884 0.001071425 0.003253229 -0.003727835 -0.006816992 -0.003038803 0.006435997 0.005301837 0.004860187 -0.004688433 0.003044765 -0.000391602 -0.005199408 0.004353450 0.001082891 0.005840244 0.004774858 -0.005689153 0.001718726 -0.003562579 -0.006323953 -0.000941203 -0.002146733 0.001642879 0.006883041 0.003270497 0.006014667 -0.000127463 -0.005007948 -0.004078801 0.003631472 -0.004616274 0.005400385 0.004522028 0.001561525 0.003051444 -0.006003131 -0.002195210 0.003884702 0.005545477 -0.013961273 0.040795442 0.006094417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.510489743283 -661.510497884894 -0.000008141612 -661.510497783250 0.000000101644 -661.510497983154 -0.000000199904 -661.510497986490 -0.000000003336 -661.510497987011 -0.000000000521 -661.510497987027 -0.000000000016 -661.510497987027 0.000000000000 -661.510497987 8 6.578881386465e+02 -4.099627735919e+03 1.498805295086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.749772 -9.935399 -9.909509 -9.903902 -9.896052 -9.891724 -9.885626 -9.884935 -9.883983 -9.883511 -9.882997 -9.882880 -9.879783 -9.879465 -9.879448 -9.876961 -0.917212 -0.779915 -0.742117 -0.701202 -0.679525 -0.671335 -0.636295 -0.615134 -0.602900 -0.597868 -0.565135 -0.541234 -0.519262 -0.497433 -0.478514 -0.445144 -0.429337 -0.418604 -0.411167 -0.402360 -0.386872 -0.382624 -0.376931 -0.374103 -0.366756 -0.353433 -0.348813 -0.344432 -0.333869 -0.327991 -0.322450 -0.318860 -0.309405 -0.308690 -0.306062 -0.295562 -0.285001 -0.281995 -0.273010 -0.266769 -0.259103 -0.256922 -0.246659 -0.240972 -0.235226 -0.203797 0.045583 0.059860 0.079179 0.083902 0.088703 0.095913 0.109087 0.110583 0.118616 0.121522 0.123154 0.126507 0.128847 0.140205 0.142583 0.149669 0.150729 0.152750 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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 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|42 H 1S|2S 1.13236 0.85942 0.94757 0.90886 1.31631 1.11165 1.00688 0.51566 0.40307 0.22595 1.17436 0.81387 0.71853 0.52107 0.86501 0.85684 0.85636 -0.08609 -0.09407 -0.07411 1.17436 0.81393 0.71373 0.67300 0.85307 0.85787 0.89006 0.04401 0.04438 0.09297 1.17442 0.81397 0.72521 0.49633 0.85203 0.85002 0.84450 -0.00388 -0.03737 -0.07873 1.17439 0.81398 0.72287 0.49113 0.85356 0.85196 0.85585 -0.06444 -0.04468 -0.05357 1.17428 0.81402 0.71388 0.71610 0.88437 0.90030 0.87869 0.16433 0.23064 0.16642 1.17448 0.81390 0.73590 0.60777 0.88638 0.80410 0.84168 0.10517 0.10331 0.16837 1.17429 0.81413 0.72014 0.66396 0.87385 0.89229 0.89370 0.12978 0.18147 0.17875 1.17428 0.81414 0.71964 0.66792 0.87961 0.88865 0.89251 0.12208 0.15115 0.18331 1.17430 0.81409 0.72135 0.65461 0.90693 0.86213 0.89168 0.24685 0.09848 0.20863 1.17431 0.81413 0.72008 0.66300 0.88682 0.87464 0.89016 0.14611 0.15747 0.15241 1.17432 0.81416 0.72133 0.65168 0.88020 0.89659 0.87292 0.17779 0.16757 0.09505 1.17428 0.81418 0.71994 0.64843 0.87550 0.89964 0.88210 0.10299 0.15185 0.16455 1.17429 0.81420 0.72699 0.71432 0.88574 0.91514 0.89533 0.19501 0.25098 0.21335 1.17427 0.81421 0.72491 0.71739 0.91743 0.88963 0.89457 0.23412 0.18532 0.21200 1.17427 0.81421 0.72428 0.72414 0.90217 0.91357 0.88426 0.21327 0.24297 0.18310 0.51824 0.28083 0.51326 0.28083 0.51719 0.27952 0.51944 0.24963 0.51189 0.27006 0.51506 0.28728 0.51938 0.27561 0.51468 0.28797 0.51445 0.27165 0.51454 0.26230 0.51710 0.27697 0.51477 0.28367 0.51489 0.28949 0.51417 0.29661 0.51918 0.27533 0.51479 0.28762 0.51232 0.26903 0.51126 0.27232 0.51164 0.27466 0.51100 0.27324 0.51242 0.27792 0.51482 0.27268 0.51145 0.28072 0.51064 0.27591 0.51120 0.27649 0.49031 0.17871 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 O 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 -0.427715 0.448226 -0.157384 0.363492 0.398952 -0.643043 -0.241062 -0.522358 -0.493284 -0.579056 -0.479126 -0.451603 -0.433462 -0.785345 -0.763856 -0.776244 0.200922 0.205908 0.203283 0.230930 0.218050 0.197660 0.205006 0.197348 0.213901 0.223160 0.205930 0.201559 0.195618 0.189223 0.205493 0.197594 0.218652 0.216428 0.213704 0.215762 0.209659 0.212504 0.207835 0.213452 0.212304 0.330981 0.00000 1.11848197e-01 7.96327167e-01 -4.64444870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2843 2.0241 -0.1181 2.0473 -100.3738 -110.1849 -97.3749 -3.1820 -0.1524 -0.4226 2.2707 -7.5403 5.2696 -3.1820 -0.1524 -0.4226 -3.1484 21.6336 -5.8858 14.2997 -2.7295 2.8058 -3.4433 -13.1541 8.3186 6.3284 -2438.3867 -1431.7888 -832.3541 19.2195 33.1416 -31.9645 -5.9890 27.7774 36.1339 -630.8671 -561.1051 -343.9450 -1.6471 -11.2968 7.5073 0 -661.510498 4.849E-9 4.285E-5 1.6882171,-5.6060532,3.9178361,-2.3657091,-0.1133256,-0.3142034 C01 [X(C15H26O1)] 0.1118482 0.7963272 -0.0464445 @ 0.000056582 -0.000096025 -0.000063811 -0.000014923 -0.000146310 -0.000061371 -0.000027483 0.000078324 0.000033703 0.000020429 0.000054281 0.000009725 -0.000044068 -0.000022250 0.000043865 0.000025387 0.000031779 0.000036921 -0.000045203 0.000232260 0.000134681 -0.000002465 0.000058621 -0.000014869 0.000024317 -0.000074657 -0.000098963 0.000022217 -0.000081116 0.000001825 0.000007387 -0.000057827 0.000006744 -0.000040876 0.000007362 -0.000045074 -0.000031283 0.000039515 -0.000071903 0.000070720 0.000003569 0.000040644 0.000024143 -0.000027920 0.000072620 -0.000002113 -0.000025413 -0.000039437 -0.000001559 0.000004326 -0.000009129 -0.000011379 -0.000026322 -0.000015148 -0.000016410 -0.000014288 -0.000015954 0.000006871 -0.000021437 -0.000010186 0.000001053 -0.000030723 -0.000005998 -0.000005788 0.000000429 0.000011132 0.000057933 -0.000003828 0.000058324 -0.000006705 0.000029973 0.000006148 -0.000018295 -0.000011466 -0.000014727 -0.000041977 0.000010957 0.000016697 -0.000007254 0.000033622 -0.000022777 0.000018675 0.000007754 -0.000015260 0.000013540 -0.000002240 -0.000021355 0.000018195 -0.000027423 -0.000017063 0.000000240 0.000061476 0.000030709 0.000020194 -0.000028710 0.000016585 0.000015495 -0.000001226 0.000046381 0.000006769 0.000033827 0.000022354 0.000001276 0.000004227 0.000000124 -0.000018288 0.000006734 -0.000000721 0.000000938 0.000025548 -0.000002966 -0.000004742 0.000018579 -0.000008195 -0.000021113 -0.000014161 -0.000027931 0.000004682 -0.000008029 -0.000018734 -0.000003333 -0.000029551 -0.000035158 -0.000051784 0.000007758 0.000047551 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,8,11,10,6,3,7,4,5,2,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s1s2;s2;s3;s4s7;s5s9;s5;s8s12;s4;s4;s5;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000115852 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,13,9,12,8,11,10,6,3,7,4,5,2,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s1s2;s2;s3;s4s7;s5s9;s5;s8s12;s4;s4;s5;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2820.inp" -scrdir="/scratch/" chk=000115852-Freq.chk nprocshared=8 mem=21GB #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 000115852 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 16 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 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 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 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 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| 0.000252 0.000059 0.011080 0.003487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.4237527534 212 488 212 62 62 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 42 42 42 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,8,11,10,6,3,7,4,5,2,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s1s2;s2;s3;s4s7;s5s9;s5;s8s12;s4;s4;s5;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557766 0.000000 3.782554 1.565895 0.000000 3.815988 2.538389 1.597467 0.000000 4.486371 2.550108 3.047026 4.074229 0.000000 2.985723 1.550028 2.568250 3.265147 1.552762 0.000000 1.470676 1.559395 2.414086 2.493425 3.939367 2.569662 0.000000 3.181499 1.550724 2.616504 3.909623 3.011551 2.509665 2.561769 0.000000 5.089700 2.623009 1.555641 2.696040 2.636354 2.993381 3.853100 3.325077 0.000000 2.531575 2.464281 2.499076 1.569479 4.408470 3.121485 1.545381 3.842978 3.865903 0.000000 5.290678 3.000008 2.627321 3.566899 1.560670 2.523104 4.366027 3.703552 1.553319 4.431835 0.000000 4.910911 2.987793 3.675384 5.035955 1.561182 2.523688 4.455097 2.580180 3.280492 5.319050 2.614239 0.000000 4.588961 2.595671 3.233447 4.758577 2.631236 2.983584 3.964828 1.549153 3.192902 5.041447 3.278897 1.551165 0.000000 4.833743 3.730912 2.562923 1.553013 5.449625 4.733374 3.468509 4.825007 3.536286 2.568934 4.751059 6.236362 5.690903 0.000000 4.803629 3.560796 2.656976 1.551071 4.216095 3.669683 3.712355 5.026285 3.031440 2.555523 3.450515 5.497899 5.612766 2.510882 0.000000 5.369842 3.917014 4.463528 5.225598 1.548914 2.539639 5.107103 4.402678 3.947377 5.434082 2.520198 2.521257 3.943370 6.685163 5.009002 0.000000 4.155452 2.154469 1.112017 2.170776 3.914368 3.478581 2.737619 2.675888 2.151434 3.007180 3.492012 4.197963 3.352304 2.463890 3.461895 5.410591 0.000000 2.716693 2.186258 3.527964 4.177182 2.183185 1.109932 2.861156 2.700407 4.044083 3.685650 3.490241 2.734636 3.245375 5.617915 4.641149 2.760091 4.310596 0.000000 3.170776 2.210022 2.830705 2.979608 2.182411 1.108778 2.776017 3.492547 3.274446 2.777866 2.744424 3.489251 4.039174 4.530170 3.007738 2.748999 3.872060 1.787723 0.000000 2.027220 2.183961 2.776525 2.953536 4.724476 3.500146 1.106558 2.663930 4.281756 2.198325 5.061552 4.983239 4.158447 3.466128 4.390447 6.015295 2.639409 3.754967 3.838336 0.000000 2.803738 2.159594 3.537485 4.622537 3.459781 2.753596 2.740072 1.109656 4.323601 4.200565 4.474225 2.946600 2.189635 5.610532 5.711413 4.611340 3.666188 2.478865 3.735725 2.870397 0.000000 3.553622 2.189113 2.829428 4.061851 4.003414 3.481926 2.786951 1.109496 3.692519 4.051134 4.432838 3.524980 2.187039 4.633443 5.382318 5.456817 2.434706 3.731767 4.357141 2.433185 1.777783 0.000000 5.610922 3.068133 2.173506 3.550273 3.062968 3.621835 4.387045 3.251066 1.104771 4.662155 2.176946 3.174820 2.786296 4.139364 4.083832 4.432440 2.285987 4.549717 4.141550 4.612957 4.320431 3.452621 0.000000 5.862228 3.542534 2.193102 2.783439 3.551239 3.893334 4.548324 4.368181 1.108537 4.218965 2.182406 4.321578 4.269278 3.310566 2.770437 4.669963 2.646314 4.987108 3.929783 4.942571 5.377514 4.616675 1.757637 0.000000 2.656692 2.914884 3.152604 2.213578 4.334997 3.002788 2.175531 4.376170 4.276836 1.109412 4.480508 5.448370 5.469656 3.409973 2.542860 5.072448 3.893890 3.462365 2.328949 3.074173 4.595527 4.803866 5.195194 4.618262 0.000000 2.963101 3.423071 3.361860 2.238319 5.506930 4.196580 2.209366 4.646719 4.779378 1.104428 5.482783 6.358688 5.949794 2.602159 3.189276 6.528823 3.611698 4.666400 3.840224 2.448107 4.942528 4.658254 5.520682 5.012500 1.777920 0.000000 5.500687 3.506072 3.053544 3.497903 2.164318 2.810785 4.626702 4.511974 2.185434 4.358336 1.108350 3.530456 4.298323 4.742826 2.915213 2.617500 4.047862 3.785313 2.577518 5.446359 5.202033 5.254409 3.060722 2.401239 4.196758 5.381958 0.000000 6.317057 3.966399 3.543840 4.563165 2.191257 3.487666 5.406020 4.393732 2.183990 5.521562 1.109264 2.813363 3.598653 5.606721 4.368899 2.796134 4.244885 4.339001 3.779098 6.033483 5.177893 5.084304 2.386394 2.598282 5.585091 6.557740 1.772210 0.000000 6.011139 3.962762 4.370461 5.769535 2.196295 3.491344 5.481109 3.524417 3.608376 6.247323 2.823743 1.109213 2.191111 6.894588 6.092715 2.797116 4.839390 3.771246 4.342650 5.974086 3.964694 4.338049 3.316535 4.524503 6.376657 7.296761 3.768138 2.568198 0.000000 4.869968 3.475475 4.483796 5.736168 2.165091 2.801529 4.748441 2.943082 4.299004 5.750464 3.532852 1.110613 2.172753 7.013382 6.208441 2.626172 5.021070 2.554919 3.770541 5.309689 2.883762 3.951573 4.258726 5.350466 5.768337 6.769656 4.300198 3.766562 1.777078 0.000000 5.265119 2.983911 3.063550 4.660792 3.044252 3.572853 4.376568 2.185085 2.729421 5.255952 3.149547 2.191774 1.104793 5.384065 5.498596 4.430774 2.991463 4.086208 4.505534 4.462843 3.086219 2.435540 2.001336 3.687688 5.798283 6.126131 4.229352 3.306074 2.441898 3.074723 0.000000 5.166587 3.530264 4.271366 5.787438 3.551389 3.903522 4.734920 2.183570 4.258419 5.960296 4.312618 2.179786 1.108093 6.646099 6.705508 4.672238 4.245904 3.927302 4.997873 4.791629 2.440726 2.579639 3.719863 5.309524 6.405536 6.810466 5.345100 4.497396 2.583684 2.401970 1.764811 0.000000 4.633413 3.755860 2.817465 2.208678 5.828936 5.015123 3.298470 4.591293 4.004366 2.772327 5.312785 6.389962 5.601737 1.106227 3.489532 7.176383 2.338235 5.780641 4.994310 2.948320 5.324066 4.173512 4.398108 3.977013 3.802253 2.609020 5.482656 6.165309 7.104415 7.114627 5.317235 6.441337 0.000000 5.733424 4.227871 2.794058 2.205147 5.612767 5.188884 4.303987 5.190316 3.310524 3.535775 4.654399 6.342551 5.797286 1.107220 2.816049 6.863355 2.582682 6.168802 5.049681 4.285465 6.108827 4.968854 3.782678 2.815402 4.309530 3.697024 4.688686 5.340561 6.843445 7.238505 5.292339 6.755747 1.787652 0.000000 5.299914 4.588894 3.545237 2.209009 6.260882 5.449654 4.087518 5.787747 4.477514 2.888147 5.558848 7.178254 6.720958 1.106731 2.707246 7.371928 3.554888 6.293126 5.060926 4.131166 6.487133 5.625682 5.169715 4.135268 3.547131 2.598624 5.369356 6.435699 7.857960 7.910973 6.462757 7.687545 1.788853 1.789047 0.000000 5.179181 4.404408 3.599410 2.186968 5.219832 4.521462 4.216903 5.907796 4.119320 2.796423 4.531187 6.533718 6.629365 2.735992 1.106963 5.900115 4.286745 5.388543 3.729893 4.850784 6.511687 6.204668 5.148405 3.778348 2.644687 3.095079 3.903763 5.437588 7.167221 7.181201 6.548028 7.707253 3.727065 3.178206 2.465108 0.000000 5.754470 4.152675 2.959319 2.215856 4.468868 4.279998 4.559754 5.479453 2.836695 3.536103 3.348695 5.696305 5.826043 2.766634 1.105846 5.255355 3.648785 5.335968 3.741874 5.138957 6.296199 5.787868 3.818086 2.198099 3.634720 4.135289 2.800353 4.056840 6.112143 6.535076 5.521824 6.927058 3.817828 2.618789 3.024893 1.782845 0.000000 4.632503 3.454280 2.937099 2.219031 3.591802 3.094169 3.769837 4.938997 3.132186 2.812102 3.030751 5.028844 5.423049 3.498957 1.104293 4.130292 3.943905 4.008433 2.247905 4.649825 5.508180 5.507617 4.235192 3.096574 2.428023 3.636873 2.304808 3.977712 5.627137 5.633318 5.464124 6.510351 4.377441 3.834128 3.744156 1.782547 1.788280 0.000000 5.492044 4.237762 4.631164 5.063896 2.205338 2.796110 5.229190 5.041275 4.174182 5.258801 2.757418 3.502979 4.803219 6.551084 4.558604 1.106917 5.680540 3.120955 2.543801 6.230838 5.271662 6.063430 4.873333 4.707389 4.722256 6.318566 2.384149 3.162706 3.818552 3.659452 5.220403 5.628608 7.169895 6.764929 7.097498 5.329189 4.836245 3.557698 0.000000 6.406547 4.744689 5.109372 5.981322 2.204549 3.514031 6.056698 5.064675 4.290041 6.376026 2.783014 2.789446 4.293422 7.360583 5.686882 1.107226 5.990726 3.782051 3.770922 6.903378 5.354419 6.074496 4.613052 4.924166 6.071458 7.477984 2.951785 2.601933 2.608375 2.974885 4.632445 4.927201 7.881554 7.394297 8.086150 6.619807 5.743520 4.855004 1.787926 0.000000 5.250975 4.233610 5.095954 5.857789 2.203772 2.799773 5.284242 4.537073 4.807635 5.798564 3.501166 2.751540 4.163586 7.355461 5.774122 1.106721 5.998128 2.559431 3.110976 6.190599 4.477422 5.640865 5.231035 5.626015 5.379062 6.861735 3.655310 3.812533 3.150266 2.383582 4.869501 4.708937 7.749460 7.646383 8.032567 6.603136 6.158277 4.868543 1.789207 1.788421 0.000000 0.991513 2.818546 4.034305 3.945292 4.252719 2.722516 2.016117 3.657630 5.185821 2.657403 5.131171 4.895170 4.886574 5.154054 4.631633 4.888090 4.629359 2.348896 2.669155 2.859270 3.280873 4.240647 5.833544 5.929566 2.361028 3.214836 5.187958 6.168216 5.978641 4.782403 5.608874 5.528692 5.151270 6.041674 5.538844 4.967356 5.627158 4.261911 4.878286 5.972578 4.716486 0.000000 C15H26O 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,13,9,12,8,11,10,6,3,7,4,5,2,1/E:(1,2)/rA:42OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s1s2;s2;s3;s4s7;s5s9;s5;s8s12;s4;s4;s5;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7406069 0.4780938 0.4055217 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= 11026 NPrTT= 54370 LenC2= 10580 LenP2D= 35529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.090418619288 -661.194673780926 -0.104255161637 -661.501589520531 -0.306915739605 -661.506188554316 -0.004599033785 -661.509745402391 -0.003556848076 -661.509824031751 -0.000078629360 -661.509843301735 -0.000019269984 -661.510425404033 -0.000582102298 -661.510427219357 -0.000001815324 -661.510427152644 0.000000066713 -661.510427402058 -0.000000249414 -661.510427404037 -0.000000001979 -661.510427404555 -0.000000000518 -661.510427404588 -0.000000000033 -661.510427404569 0.000000000019 -661.510427405 15 6.578884933310e+02 -4.099628011717e+03 1.498805338228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882817. IVT= 156794 IEndB= 156794 NGot= 2818572288 MDV= 2563521164 LenX= 2563521164 LenY= 2563475779 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738104. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.36D+02 1.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 9.90D+00 3.39D-01. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 1.92D-02 1.06D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 4.47D-06 1.60D-04. 52 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 2.67D-10 2.24D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 1.65D-14 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.013 -1.846 148.830 1.286 1.834 142.542 248.566 -2.420 250.500 1.181 -1.412 248.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.800S 2017-08-29T02:00:00.000+02:00 -18.74978 -9.93540 -9.90951 -9.90389 -9.89604 -9.89172 -9.88562 -9.88494 -9.88397 -9.88350 -9.88300 -9.88288 -9.87978 -9.87946 -9.87944 -9.87696 -0.91721 -0.77991 -0.74212 -0.70120 -0.67952 -0.67134 -0.63629 -0.61513 -0.60290 -0.59787 -0.56513 -0.54123 -0.51926 -0.49743 -0.47851 -0.44514 -0.42933 -0.41860 -0.41117 -0.40235 -0.38687 -0.38262 -0.37693 -0.37410 -0.36676 -0.35343 -0.34881 -0.34443 -0.33387 -0.32799 -0.32245 -0.31886 -0.30941 -0.30869 -0.30606 -0.29556 -0.28500 -0.28200 -0.27301 -0.26677 -0.25910 -0.25692 -0.24666 -0.24097 -0.23523 -0.20380 0.04559 0.05986 0.07918 0.08390 0.08870 0.09592 0.10909 0.11058 0.11861 0.12153 0.12316 0.12651 0.12885 0.14021 0.14258 0.14967 0.15073 0.15275 0.15919 0.16572 0.16621 0.17087 0.17870 0.17935 0.18348 0.18754 0.19139 0.19440 0.20012 0.20935 0.21669 0.22304 0.22450 0.23248 0.23658 0.24005 0.24575 0.24781 0.25198 0.26061 0.26601 0.27438 0.28454 0.28938 0.30027 0.30411 0.31282 0.32345 0.32935 0.33648 0.34334 0.34968 0.35827 0.36535 0.37206 0.38324 0.38570 0.38636 0.40107 0.41177 0.42437 0.42760 0.44017 0.44105 0.45349 0.45933 0.46762 0.48099 0.49355 0.51053 0.51821 0.52117 0.53120 0.55052 0.55766 0.57433 0.58301 0.59445 0.61033 0.61745 0.63736 0.65416 0.66870 0.70087 0.72350 0.75073 0.77783 0.80854 0.82230 0.84264 0.85432 0.87835 0.89505 0.92072 0.93308 0.95504 0.96204 0.97388 0.98123 0.99371 1.01807 1.02872 1.04584 1.04888 1.05462 1.07012 1.08195 1.08553 1.09110 1.10965 1.14380 1.14772 1.15902 1.16538 1.17398 1.17804 1.18496 1.20254 1.21481 1.22478 1.22888 1.25602 1.27291 1.30181 1.31494 1.31818 1.39120 1.40200 1.41608 1.45918 1.48967 1.56011 1.64374 1.78855 22.44632 22.53897 22.58377 22.60734 22.63598 22.63818 22.66710 22.67570 22.68534 22.70008 22.70539 22.72158 22.74146 22.74650 22.76223 41.55353 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 O 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 -0.427703 0.448183 -0.157113 0.363470 0.399052 -0.643041 -0.241038 -0.522234 -0.493583 -0.579102 -0.478873 -0.451650 -0.433609 -0.785372 -0.763887 -0.776282 0.200908 0.205900 0.203248 0.230921 0.218003 0.197637 0.205028 0.197373 0.213914 0.223183 0.205870 0.201530 0.195635 0.189237 0.205510 0.197602 0.218655 0.216427 0.213703 0.215767 0.209665 0.212499 0.207832 0.213452 0.212296 0.330987 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 O C C C C C C C C C C C C C C C -0.096715 0.448183 0.043795 0.363470 0.399052 -0.233893 -0.010118 -0.106593 -0.091182 -0.142004 -0.071473 -0.066778 -0.030498 -0.136587 -0.125957 -0.142702 0.00000 -9.87967676e-02 -7.98280721e-01 -4.12823308e-02 1.68013047e+02 -1.84570410e+00 1.48829797e+02 1.28618978e+00 1.83353623e+00 1.42541527e+02 -22.3269 -15.4840 -0.0008 -0.0006 -0.0005 5.8618 67.1516 93.7443 139.0855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.0648 93.7420 139.0531 163.7624 211.3789 225.2393 230.9044 240.8578 243.2929 266.5063 280.7257 295.2220 316.1972 324.1057 340.2771 352.6038 361.7862 386.6991 397.4452 413.3640 448.9859 469.9501 483.2419 507.6073 526.3252 559.2202 586.1303 612.9144 696.7015 741.7596 771.4161 811.6584 845.3402 854.4708 864.3011 872.7041 894.3343 919.1627 929.5530 934.7651 941.5366 966.3179 969.2563 976.6955 990.0435 1004.7911 1028.9192 1033.0822 1046.3072 1055.3872 1081.3807 1091.1606 1103.3161 1119.8564 1139.2772 1146.0176 1155.3255 1181.1378 1197.0871 1203.4379 1210.9302 1216.4351 1228.5347 1260.7165 1271.6052 1287.7903 1295.6187 1300.8737 1305.0774 1308.2752 1321.7918 1326.3620 1337.4028 1340.4351 1349.2778 1352.7937 1357.8012 1371.8144 1377.4020 1383.6799 1393.9987 1451.1555 1453.6260 1460.1801 1463.1571 1466.6082 1468.9723 1472.2935 1472.9488 1475.7879 1477.0326 1486.4483 1490.4729 1503.5451 2938.8082 2951.0258 2953.7672 2957.5245 2959.5915 2960.8034 2965.7173 2970.3373 2974.4541 2985.9692 2990.9490 3004.6224 3009.2313 3011.5536 3012.6133 3014.3457 3034.8272 3050.5363 3053.2713 3056.2639 3056.7761 3058.9596 3060.5263 3062.1390 3080.7332 3547.4595 2.9164 3.0055 3.1496 2.8436 1.4949 1.4550 1.9028 2.0554 1.4235 2.2867 1.3937 2.4031 2.1492 2.0176 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