Gaussian 09 GINC-KIMIK2065 CBGUSER 000130008 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.1324999999998 0 1 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1334.inp" -scrdir="/scratch/" chk=000130008.chk nprocshared=4 mem=3GB #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 000130008 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 24 12 22 17 19 17 21 13 39 14 40 15 41 16 42 18 43 22 24 20 44 23 45 13 21 25 15 26 16 17 27 20 28 18 29 30 19 31 23 32 22 33 34 35 36 37 38 46 47 48 1.4287 1.4256 1.43 1.4363 1.427 1.416 1.4252 0.9724 1.4238 0.9724 1.4285 0.9725 1.4249 0.9725 1.4298 0.9719 1.4272 1.4192 1.4273 0.9724 1.4162 0.9724 1.5306 1.5254 1.0987 1.5288 1.097 1.5288 1.5308 1.0965 1.5287 1.0971 1.5313 1.0968 1.0969 1.5342 1.0952 1.5248 1.0973 1.5286 1.0965 1.0955 1.0958 1.0987 1.0946 1.0943 1.0943 1.0945 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 17 13 14 15 16 18 22 20 23 1 1 1 13 13 21 4 4 4 12 12 15 5 5 5 16 16 17 6 6 6 13 13 20 7 7 7 14 14 18 2 2 2 3 3 14 8 8 8 16 16 19 2 2 2 18 18 23 10 10 10 15 15 22 3 3 3 12 12 34 1 1 1 9 9 20 11 11 11 19 19 37 9 9 9 46 46 47 1 2 3 4 5 6 7 8 9 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 19 21 39 40 41 42 43 24 44 45 13 21 25 21 25 25 12 15 26 15 26 26 16 17 27 17 27 27 13 20 28 20 28 28 14 18 29 18 29 29 3 14 30 14 30 30 16 19 31 19 31 31 18 23 32 23 32 32 15 22 33 22 33 33 12 34 35 34 35 35 9 20 36 20 36 36 19 37 38 37 38 38 46 47 48 47 48 48 112.5579 113.6518 111.7306 107.9866 107.5682 107.4079 107.4164 108.408 111.3136 108.0707 107.1745 109.9429 107.5552 108.4846 111.7252 111.0336 107.9723 109.2998 109.3158 107.3918 110.7832 110.6075 109.3706 110.3203 109.2905 106.9549 110.6491 109.3259 110.2303 108.009 109.4485 106.3908 111.224 111.0079 110.5983 109.2519 110.0336 106.9998 110.2104 110.2965 109.9921 111.8669 110.4593 107.8483 110.1633 107.7632 108.6201 109.5073 108.8563 106.706 110.2754 110.1687 111.2419 110.7096 107.2354 108.2611 112.4021 109.8556 108.2398 109.3857 108.2612 106.8021 111.3299 110.2624 110.6654 108.5603 110.1586 109.6007 109.0642 110.5061 108.9427 109.7432 110.524 109.9186 107.9285 108.1261 110.543 108.5968 107.1928 109.0882 111.4522 111.0896 109.3138 111.1014 110.9618 108.1101 110.2739 107.9809 108.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 12 12 12 19 19 19 17 17 17 21 21 21 17 17 17 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 24 24 24 22 22 22 44 44 44 45 45 45 1 1 1 21 21 21 25 25 25 1 1 1 13 13 13 25 25 25 4 4 4 12 12 12 26 26 26 5 5 5 17 17 17 27 27 27 5 5 5 16 16 16 27 27 27 6 6 6 13 13 13 28 28 28 7 7 7 14 14 14 29 29 29 8 8 8 16 16 16 31 31 31 2 2 2 18 18 18 32 32 32 10 10 10 15 15 15 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 22 22 22 17 17 17 19 19 19 17 17 17 21 21 21 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 22 22 22 24 24 24 20 20 20 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 13 21 25 9 20 36 3 14 30 18 23 32 2 14 30 12 34 35 12 15 26 16 17 27 13 20 28 14 18 29 16 19 31 1 20 36 46 47 48 15 22 33 19 37 38 4 15 26 4 15 26 4 15 26 3 34 35 3 34 35 3 34 35 6 20 28 6 20 28 6 20 28 7 18 29 7 18 29 7 18 29 2 3 30 2 3 30 2 3 30 10 22 33 10 22 33 10 22 33 8 19 31 8 19 31 8 19 31 2 23 32 2 23 32 2 23 32 11 37 38 11 37 38 11 37 38 1 9 36 1 9 36 1 9 36 63.2046 -174.9391 -58.3882 178.902 -62.1784 60.1105 63.3525 -59.7508 -178.3154 59.7213 -177.3312 -60.7507 56.7292 -179.9999 -61.6536 -179.9962 -60.6363 59.2185 59.5167 -61.8914 179.5482 179.884 58.0116 -61.3105 57.9219 179.1531 -61.3239 -57.0832 -178.2045 62.3224 72.5011 -48.1276 -168.275 -59.4957 179.9984 60.3952 67.1232 -55.9405 -174.5604 60.5491 -60.9278 179.8738 179.7032 -59.764 58.4931 -176.3995 -55.8841 65.564 64.2614 -175.2231 -53.775 -56.3414 64.174 -174.3778 58.7904 -61.2531 179.0147 179.5311 59.4876 -60.2446 -58.0957 -178.1392 62.1286 -69.8138 170.0644 46.4622 169.6803 49.5585 -74.0437 47.5068 -72.6151 163.7827 64.78 -174.2063 -52.5656 -174.1544 -53.1406 68.5001 -52.5692 68.4445 -169.9148 177.3314 53.2428 -64.5758 55.6573 -68.4313 173.7502 -65.3933 170.5181 52.6995 72.5517 -167.8437 -44.6133 -168.1824 -48.5778 74.6526 -44.347 75.2576 -161.512 53.5629 173.3249 -63.5027 -66.9824 52.7796 175.952 171.1963 -69.0417 54.1307 64.9847 -54.9137 -175.4976 -55.1702 -175.0686 64.3475 -177.7146 62.387 -58.1969 57.6322 -60.2272 177.6041 179.527 61.6677 -60.5011 -58.9624 -176.8217 61.0095 174.1512 -65.8336 52.229 53.881 173.8962 -68.0412 -69.1189 50.8964 168.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15788 LenP2D= 48549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.45D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00311 0.00347 0.00449 0.00646 0.00665 0.00676 0.00744 0.01010 0.01234 0.01256 0.01348 0.01385 0.01398 0.01421 0.01435 0.01449 0.01513 0.01745 0.02974 0.03024 0.03139 0.03289 0.04195 0.04429 0.04577 0.04774 0.04806 0.04924 0.05047 0.05074 0.05165 0.05282 0.05387 0.05502 0.05575 0.05630 0.05720 0.05809 0.06088 0.06124 0.06195 0.06446 0.06564 0.06928 0.07016 0.07065 0.07471 0.07919 0.08186 0.08407 0.09052 0.09293 0.09796 0.10198 0.10733 0.11004 0.11095 0.11262 0.11484 0.11525 0.13307 0.13534 0.13822 0.14159 0.15789 0.15968 0.15993 0.15996 0.16008 0.16029 0.16077 0.16150 0.16679 0.16896 0.16937 0.17178 0.17545 0.17699 0.18247 0.18523 0.18950 0.19196 0.20227 0.20737 0.21914 0.22057 0.25238 0.26056 0.27347 0.27461 0.27859 0.28652 0.28782 0.28954 0.29432 0.29881 0.30132 0.30399 0.32481 0.33546 0.33769 0.33840 0.34003 0.34010 0.34068 0.34093 0.34127 0.34181 0.34199 0.34247 0.34285 0.34300 0.34309 0.34349 0.34410 0.34723 0.38530 0.39073 0.39534 0.40616 0.41117 0.41523 0.41654 0.41735 0.41943 0.42171 0.42314 0.42766 0.43282 0.44747 0.52637 0.52872 0.52881 0.52889 0.52929 0.52995 0.54050 RFO step: Lambda=-1.04541385D-07. 1 2 3 0.00222422 0.00000181 0.00000000 0.00000106 0.00000031 0.00000031 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 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 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 2.78312 2.82459 2.78663 2.83964 2.72235 2.79405 2.79948 1.87770 2.77316 1.86930 2.77010 1.87530 2.75237 1.87684 2.77652 1.87867 2.67644 2.78139 2.76239 1.87516 2.77746 1.86953 2.92414 2.87605 2.11082 2.90482 2.08476 2.91368 2.92854 2.09910 2.90872 2.11208 2.92447 2.10185 2.09884 2.91765 2.08537 2.87576 2.09208 2.90290 2.09597 2.09071 2.09646 2.11310 2.09380 2.09891 2.08778 2.09597 2.07855 1.97833 1.95432 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1.92483 1.92113 1.92396 1.92318 1.91468 1.87183 1.90638 1.88962 1.90079 1.95869 1.93492 1.85910 1.95050 1.94089 1.91957 1.89785 1.89525 1.93332 1.93268 1.84138 1.91537 1.92508 1.91495 1.10690 -3.05189 -0.98132 3.13716 -1.08863 1.02004 0.99421 -1.09255 3.09454 1.15312 -2.99124 -0.94141 1.00875 3.10224 -1.00311 -3.03312 -0.94757 1.16744 0.96418 -1.17216 3.05161 -2.95584 1.21659 -0.90029 0.80958 2.97562 -1.28105 -0.85769 -2.99664 1.21364 1.33627 -0.77850 -2.87608 -1.23230 2.98985 0.84076 1.12255 -1.00670 -3.07745 -0.98487 -3.07305 1.12601 -3.01991 -0.92304 1.19811 -3.12563 -0.98974 1.13511 1.09301 -3.05428 -0.92943 -1.03140 1.10449 -3.05384 1.34395 -0.74217 -2.85795 -2.86581 1.33126 -0.78452 -0.73737 -2.82349 1.34392 -1.08488 3.10727 1.02121 3.02527 0.93424 -1.15183 0.90210 -1.18893 3.00818 1.02923 -3.13047 -1.07791 -3.09194 -0.96845 1.08411 -1.03475 1.08873 3.14129 3.03990 0.90624 -1.25769 0.97360 -1.16006 2.95919 -1.10267 3.04685 0.88292 1.15896 -3.05424 -0.97865 -2.97910 -0.90911 1.16648 -0.88946 1.18053 -3.02707 1.02819 -3.12017 -1.00166 -1.11167 1.02315 -3.14152 3.12847 -1.01989 1.09862 1.10128 -0.95056 -3.10756 -1.07562 -3.12746 0.99873 3.12217 1.07034 -1.08666 1.34840 -0.76832 -2.84156 -2.87701 1.28945 -0.78378 -0.70243 -2.81915 1.39080 3.02137 -1.22269 0.94056 0.93694 2.97606 -1.14387 -1.14422 0.89490 3.05816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.009498 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.380769e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 24 12 22 17 19 17 21 13 39 14 40 15 41 16 42 18 43 22 24 20 44 23 45 13 21 25 15 26 16 17 27 20 28 18 29 30 19 31 23 32 22 33 34 35 36 37 38 46 47 48 1.4728 1.4947 1.4746 1.5027 1.4406 1.4785 1.4814 0.9936 1.4675 0.9892 1.4659 0.9924 1.4565 0.9932 1.4693 0.9941 1.4163 1.4718 1.4618 0.9923 1.4698 0.9893 1.5474 1.5219 1.117 1.5372 1.1032 1.5419 1.5497 1.1108 1.5392 1.1177 1.5476 1.1122 1.1107 1.544 1.1035 1.5218 1.1071 1.5362 1.1091 1.1064 1.1094 1.1182 1.108 1.1107 1.1048 1.1091 1.0999 -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 = 0.0001|-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 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 12 17 17 13 14 15 16 18 22 20 23 1 1 1 13 13 21 4 4 4 12 12 15 5 5 5 16 16 17 6 6 6 13 13 20 7 7 7 14 14 18 2 2 2 3 3 14 8 8 8 16 16 19 2 2 2 18 18 23 10 10 10 15 15 22 3 3 3 12 12 34 1 1 1 9 9 20 11 11 11 19 19 37 9 9 9 46 46 47 1 2 3 4 5 6 7 8 9 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 19 21 39 40 41 42 43 24 44 45 13 21 25 21 25 25 12 15 26 15 26 26 16 17 27 17 27 27 13 20 28 20 28 28 14 18 29 18 29 29 3 14 30 14 30 30 16 19 31 19 31 31 18 23 32 23 32 32 15 22 33 22 33 33 12 34 35 34 35 35 9 20 36 20 36 36 19 37 38 37 38 38 46 47 48 47 48 48 113.3501 111.9744 113.9237 108.6249 110.1563 107.8792 106.5858 107.2742 113.7886 107.0301 109.5399 108.0908 107.2172 110.1037 112.6872 109.5526 109.1482 113.0701 109.4655 103.928 109.5094 110.303 110.4541 105.386 114.5008 110.0519 109.9415 109.3342 107.5599 111.611 106.0861 109.6377 113.5197 108.1092 107.7754 110.9362 109.3338 110.5476 110.8478 107.1173 108.0 112.4063 108.7002 103.0817 108.0508 111.6304 112.9584 113.8991 109.9322 104.6853 107.8547 108.7481 111.7654 107.045 106.451 109.0688 114.2254 110.8608 108.9819 109.4957 108.1271 111.6613 109.8276 109.1371 108.5695 106.3066 110.2751 110.068 110.2385 110.1974 109.7076 107.2507 109.2389 108.2816 108.8875 112.2228 110.8568 106.5178 111.7574 111.1975 109.9836 108.7444 108.5897 110.7709 110.7345 105.5026 109.7465 110.2964 109.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 12 12 12 19 19 19 17 17 17 21 21 21 17 17 17 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 24 24 24 22 22 22 44 44 44 45 45 45 1 1 1 21 21 21 25 25 25 1 1 1 13 13 13 25 25 25 4 4 4 12 12 12 26 26 26 5 5 5 17 17 17 27 27 27 5 5 5 16 16 16 27 27 27 6 6 6 13 13 13 28 28 28 7 7 7 14 14 14 29 29 29 8 8 8 16 16 16 31 31 31 2 2 2 18 18 18 32 32 32 10 10 10 15 15 15 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 22 22 22 17 17 17 19 19 19 17 17 17 21 21 21 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 22 22 22 24 24 24 20 20 20 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 13 21 25 9 20 36 3 14 30 18 23 32 2 14 30 12 34 35 12 15 26 16 17 27 13 20 28 14 18 29 16 19 31 1 20 36 46 47 48 15 22 33 19 37 38 4 15 26 4 15 26 4 15 26 3 34 35 3 34 35 3 34 35 6 20 28 6 20 28 6 20 28 7 18 29 7 18 29 7 18 29 2 3 30 2 3 30 2 3 30 10 22 33 10 22 33 10 22 33 8 19 31 8 19 31 8 19 31 2 23 32 2 23 32 2 23 32 11 37 38 11 37 38 11 37 38 1 9 36 1 9 36 1 9 63.4141 -174.8488 -56.222 179.7827 -62.353 58.4732 56.9602 -62.6041 177.3014 66.0795 -171.3709 -53.9248 57.8292 177.7709 -57.4394 -173.9018 -54.4095 66.7676 55.2721 -67.1081 174.8888 -169.3482 69.7108 -51.5743 46.408 170.5307 -73.3497 -49.1417 -171.6925 69.5405 76.5052 -44.6539 -164.8387 -70.6194 171.2877 48.1762 64.3267 -57.6753 -176.3197 -56.3688 -176.0066 64.6155 -172.843 -52.7 68.8293 -179.0692 -56.7136 65.0478 62.6321 -175.0122 -53.2508 -59.0864 63.2692 -174.9693 77.0515 -42.4646 -163.7023 -164.139 76.3449 -44.8928 -42.1916 -161.7078 77.0545 -62.1437 178.025 58.5116 173.3739 53.5427 -65.9708 51.7033 -68.128 172.3586 58.9619 -179.3697 -61.7712 -177.1622 -55.4938 62.1047 -59.2948 62.3736 179.9721 174.1832 51.937 -72.0572 55.7898 -66.4564 169.5494 -63.1716 174.5822 50.588 66.3992 -175.0132 -56.1025 -170.6754 -52.0878 66.8228 -50.9717 67.6159 -173.4735 58.9194 -178.7717 -57.3903 -63.6843 58.6246 -179.994 179.2577 -58.4334 62.948 63.0812 -54.4841 -178.0687 -61.6382 -179.2035 57.2119 178.8762 61.3108 -62.2737 77.3088 -43.9727 -162.7636 -164.7858 73.9327 -44.8582 -40.1949 -161.4764 79.7327 173.0989 -70.0692 53.8563 53.6705 170.5024 -65.5721 -65.5885 51.2433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.1324999999998 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404203 0.000000 2.748886 2.366681 0.000000 3.662401 5.531818 4.231494 0.000000 5.151197 3.667907 2.767881 6.607760 0.000000 4.106864 7.405149 6.090920 2.890680 8.655879 0.000000 6.120183 4.153779 4.309359 8.538612 2.876950 10.104888 0.000000 6.408670 2.893004 4.528605 8.333095 4.284948 9.958061 2.774820 0.000000 2.333179 6.371009 4.821740 5.517019 6.727843 4.786738 7.134639 7.789197 0.000000 3.653622 7.986231 6.255919 4.795865 8.441344 2.946315 9.513956 10.006661 2.829732 0.000000 4.982491 2.735292 4.375476 6.086928 6.289307 7.169247 6.124299 4.173084 6.559010 8.029325 0.000000 1.428664 4.188006 2.388963 2.411565 4.924688 3.746506 6.476613 6.630681 3.622129 4.132437 5.082614 0.000000 2.423923 5.139674 3.755823 1.425166 6.357458 2.393365 7.918042 7.770073 4.178800 3.759308 5.450418 1.530572 0.000000 4.941553 2.432850 2.426020 6.520036 1.423819 8.511803 2.409117 2.966189 6.632997 8.497356 5.033609 4.809825 6.167841 0.000000 2.872026 6.497999 4.905278 2.410303 7.368974 1.428533 8.858946 8.966040 3.753386 2.413032 6.668899 2.517996 1.528764 7.323187 0.000000 4.859777 2.877989 2.999116 7.203097 2.424074 8.768635 1.424880 2.418981 6.125881 8.380978 4.902371 5.164794 6.562299 1.528756 7.566306 0.000000 4.068397 1.430016 1.426956 5.165177 2.410562 7.254959 3.760187 3.506933 6.096322 7.636445 4.051937 3.685960 4.881002 1.530830 6.174012 2.516167 0.000000 5.107535 2.444407 3.539241 7.417499 3.765548 8.826923 2.422814 1.429823 6.373097 8.660618 3.765709 5.497353 6.699755 2.509858 7.780914 1.531284 2.897407 0.000000 4.258206 1.436298 2.891668 6.212667 4.173063 7.604401 3.767995 2.411640 5.825534 7.809557 2.389164 4.509731 5.507832 2.888797 6.686138 2.515296 2.399141 1.534175 0.000000 2.428373 6.628950 5.039108 3.759812 7.427603 2.414953 8.496314 8.754707 2.390990 1.427305 6.639598 2.885312 2.523144 7.338102 1.528733 7.273011 6.371214 7.451063 6.494375 0.000000 2.383818 2.783111 1.416048 2.957599 4.094604 4.908999 5.649452 5.434841 4.709678 5.608495 4.080078 1.525402 2.529413 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3.453625 4.361239 0.000000 1.494707 5.831568 4.242896 4.312120 6.491830 3.769718 7.046149 7.574761 1.416314 2.427734 5.437448 2.479553 2.953055 6.297133 2.516547 5.934043 5.565452 6.172492 5.341357 1.536150 3.781399 0.000000 4.776983 2.422611 4.215925 7.216104 5.726575 8.361832 5.020085 2.954941 5.943307 8.272186 1.469770 5.309059 6.305803 4.349434 7.337392 3.894689 3.758189 2.574455 1.521785 6.977709 4.392348 6.043146 0.000000 2.931569 6.060224 4.979994 6.549906 6.610420 6.124318 6.176592 6.866380 1.471846 4.174721 5.453312 4.271088 5.187659 6.293818 4.934473 5.369460 6.016187 5.431336 5.039909 3.752673 5.090530 2.419499 5.653931 0.000000 2.132512 4.742619 2.492856 2.783904 4.616244 4.172372 6.169780 6.916558 4.004834 4.341364 5.670174 1.116997 2.190665 4.725995 2.786117 5.004624 3.908872 5.681154 4.924178 3.330416 2.163154 2.716810 6.034503 4.416571 0.000000 2.740168 5.276131 4.170181 2.049013 6.959062 2.691468 8.237670 7.911309 4.421882 4.253589 4.900235 2.190012 1.103210 6.530641 2.182929 6.837054 5.174859 6.863030 5.533469 2.899912 2.764057 3.404190 5.944018 5.480400 3.107526 0.000000 6.076050 2.701066 3.364587 7.367905 2.122550 9.551536 2.719963 2.745803 7.832594 9.655392 5.513564 5.762177 7.099212 1.110796 8.275621 2.178359 2.161990 2.799612 3.351861 8.473521 4.594016 7.338229 4.547719 7.277826 5.749945 7.332703 0.000000 3.296475 7.028868 5.004310 2.680557 7.157327 2.121126 8.619301 9.304405 4.115962 2.606404 7.205062 2.785754 2.163352 7.306062 1.117665 7.479713 6.392479 8.014403 7.098134 2.160739 4.214793 2.795846 7.933085 5.124543 2.586049 3.086562 8.322319 0.000000 4.037199 3.239952 2.587557 6.614430 2.609648 8.003999 2.120294 3.456562 5.192670 7.320786 4.862785 4.311446 5.851504 2.150330 6.585536 1.112249 2.748178 2.166995 2.691221 6.351151 3.876036 4.951103 4.129721 4.378675 4.201718 6.237900 3.075868 6.582485 0.000000 4.871445 2.037026 2.118608 5.183731 2.950188 7.632492 4.677461 4.281155 7.060151 8.342015 4.758632 4.124944 5.154722 2.231130 6.528053 3.515134 1.110658 3.911691 3.370500 7.041222 2.718658 6.257709 4.452160 6.981924 4.300491 5.312978 2.483072 6.677732 3.807914 0.000000 5.264933 3.433363 4.328428 8.252136 4.561434 9.399970 2.668051 2.049054 6.008335 8.632075 4.087711 5.911208 7.311276 3.490976 8.098607 2.170377 3.955539 1.103533 2.205708 7.594032 5.269599 6.237476 2.873091 5.076384 6.176349 7.360010 3.795303 8.364765 2.499959 4.967567 0.000000 2.982475 2.137907 2.493370 5.813888 4.328877 6.958807 4.071096 3.432694 4.359136 6.623123 2.473222 3.548378 4.825709 3.266090 5.731133 2.722240 2.667870 2.196993 1.107082 5.391336 2.913789 4.246887 2.153474 4.009987 4.089070 4.792637 3.964362 6.140561 2.439745 3.647569 2.577640 0.000000 2.746619 6.755973 5.559480 4.214926 8.184878 2.601364 8.836528 8.816565 2.578662 2.136344 5.651069 3.403108 2.872911 7.806570 2.172273 7.585901 6.760933 7.539577 6.390299 1.109140 4.576955 2.162202 6.686722 4.018171 4.043359 2.762488 8.752249 3.079363 6.732698 7.266847 7.649165 5.386916 0.000000 2.525949 2.540048 2.131625 3.657380 4.901881 5.279065 5.892714 5.224605 4.715583 5.953332 2.967438 2.169168 2.945078 4.101241 4.270708 4.439593 2.684009 4.309416 2.954585 4.523452 1.106357 3.990771 3.570780 5.091759 3.070613 2.738482 4.783527 4.824674 4.128143 3.014695 4.980569 2.490624 4.475271 0.000000 3.369650 3.380464 2.131325 2.644131 4.544397 5.123364 6.351028 6.152567 5.709068 6.284292 4.706189 2.170933 2.697249 4.178637 4.166855 4.999277 2.776259 5.330855 4.260719 4.960765 1.109397 4.622780 5.137388 6.143647 2.619982 2.899747 4.852865 4.432810 4.707465 2.586526 6.155639 3.900676 5.188923 1.811791 0.000000 2.129111 6.166617 4.262049 4.486066 6.140994 4.162133 6.837963 7.793166 2.110517 2.648986 6.226123 2.712056 3.352400 6.194848 2.823262 5.857833 5.652274 6.361666 5.738958 2.198471 4.062701 1.118203 6.651554 2.635365 2.468405 4.069592 7.285328 2.640898 4.805558 6.344171 6.439000 4.666569 3.101506 4.523939 4.837804 0.000000 5.711850 2.532091 4.746331 7.770038 5.980203 9.142551 5.315322 2.771017 7.022708 9.263450 2.143631 6.062119 7.011399 4.528223 8.162021 4.294132 3.980468 2.945533 2.167012 7.927335 4.951995 7.045192 1.107991 6.744414 6.776490 6.606501 4.460929 8.758000 4.762157 4.475862 3.399722 3.059005 7.623699 4.136613 5.522786 7.630890 0.000000 5.209314 3.374642 4.958528 8.041808 6.264025 8.934317 5.070520 3.086234 5.961984 8.522123 2.138789 5.969718 7.010385 4.932120 7.887555 4.150356 4.593710 2.701947 2.153088 7.329284 5.236906 6.305743 1.110697 5.493828 6.649796 6.673818 5.139863 8.474131 4.344852 5.397095 2.556462 2.611885 7.016739 4.458757 6.079643 6.912647 1.801644 0.000000 4.016785 6.162768 4.243222 0.993636 6.284044 3.335276 8.333893 8.770999 5.814129 4.992720 7.013869 2.677803 2.030308 6.452475 2.695579 7.123924 5.357157 7.727495 6.754405 4.108550 3.327750 4.418881 7.660863 6.616382 2.513642 2.881491 7.297497 2.484110 6.501031 5.239003 8.377502 6.073792 4.686742 4.134462 2.902111 4.339971 8.229910 8.461671 0.000000 6.057197 4.148868 3.269707 6.625328 0.989190 8.974528 3.652111 4.957679 7.890109 9.155972 6.951736 5.377709 6.648714 2.032841 7.683842 3.271491 2.819623 4.543314 4.884342 8.139904 4.536789 7.095502 6.304012 7.446590 4.946431 7.193940 2.353581 7.435086 3.556857 2.847218 5.406968 5.029032 8.679789 5.221123 4.562162 6.737925 6.443029 6.944812 6.255299 0.000000 4.668991 7.868448 6.297311 2.477992 8.771664 0.992369 10.363280 10.486894 5.622340 3.801659 7.630664 4.032297 2.555998 8.703543 2.006688 9.066858 7.477122 9.349659 8.147373 3.265240 5.063517 4.492835 8.670505 6.894059 4.332514 2.768573 9.585065 2.456896 8.320521 7.512924 9.801084 7.311771 3.473051 5.383313 4.941020 4.805044 9.365737 9.339571 2.897465 8.905683 0.000000 6.368167 4.683262 4.359711 8.441274 2.319248 10.134849 0.993180 3.800813 7.462643 9.468376 6.857963 6.406734 7.934499 2.536688 8.699959 1.983335 3.998654 3.295810 4.473836 8.599223 5.824799 7.197068 5.815171 6.492549 6.068003 8.410347 2.855192 8.521448 2.415824 4.743299 3.600156 4.649875 9.077860 6.198061 6.390814 6.847531 6.114322 5.955268 8.163860 3.120964 10.358396 0.000000 6.378207 2.391154 4.349744 8.235610 4.233415 10.084227 3.443790 0.994150 7.882924 10.098024 4.275002 6.449256 7.701537 2.841298 8.893920 2.827575 3.145135 2.003640 2.509076 8.831768 5.222158 7.711100 2.993218 7.305831 6.787281 7.633400 2.323521 9.200776 3.778363 3.626367 2.859336 3.558770 8.839513 4.897571 5.675698 7.951074 2.578434 3.438618 8.417656 4.637270 10.225567 4.146764 0.000000 4.445106 8.732214 7.074745 4.958573 9.391109 2.446973 10.275917 10.767870 3.797727 0.992291 7.995189 4.773597 4.052251 9.343529 2.572130 9.161278 8.438382 9.404937 8.426657 1.992769 6.220143 3.281693 8.927181 5.126866 4.923328 4.382393 10.376486 2.798831 8.181397 8.895786 9.486260 7.367718 2.407836 6.442367 6.669535 3.548517 9.884135 9.228687 5.102557 9.836165 3.373086 10.339013 10.818838 0.000000 5.027897 3.765031 5.273471 7.092517 7.359290 7.841926 6.982892 4.933797 6.041162 8.054808 0.989314 5.600551 6.141390 6.046239 7.117253 5.761137 5.078650 4.564154 3.268785 6.733051 4.858852 6.190271 2.027714 6.174704 6.567156 5.461330 6.298580 7.941825 5.804596 5.554923 4.779427 3.439569 6.147592 3.788177 5.487512 7.050753 2.378139 2.468650 7.757314 7.849606 8.154469 7.729266 4.829710 8.540665 0.000000 2.648526 5.050777 4.198006 6.395815 5.789105 6.426710 5.232356 5.764512 2.130790 4.891518 4.602508 3.948842 5.078194 5.329259 5.157192 4.357408 5.086804 4.332334 3.968448 4.177657 4.463154 2.741455 4.644002 1.104806 4.174274 5.311474 6.269626 5.399420 3.430786 6.098036 4.006917 2.973505 4.374245 4.393380 5.558084 3.014337 5.718423 4.504584 6.494514 6.647291 7.099436 5.631552 6.205545 5.816451 5.383638 0.000000 3.389690 6.535592 5.150616 6.727409 6.440663 6.361691 6.115401 7.268221 2.133644 4.242805 6.342174 4.506120 5.479981 6.367284 5.109890 5.465020 6.258266 5.810690 5.610072 4.052375 5.425634 2.692783 6.426414 1.109138 4.371464 5.966298 7.399087 5.056537 4.398239 7.214614 5.479084 4.599728 4.570663 5.635056 6.424205 2.426868 7.484518 6.299522 6.630201 7.275887 7.103728 6.280412 7.720925 5.233543 7.126445 1.810745 0.000000 3.878470 6.775240 5.953018 7.516528 7.512488 6.848604 6.754693 7.305264 2.059507 4.713568 5.818014 5.283027 6.108060 7.114481 5.780385 6.051635 6.888155 5.932411 5.607082 4.453412 6.049716 3.317633 6.008370 1.099920 5.497881 6.290665 8.041025 6.039319 5.134321 7.884564 5.403021 4.653488 4.547594 5.924750 7.120047 3.623460 7.108668 5.662668 7.637771 8.385434 7.679995 7.156064 7.834266 5.621983 6.421438 1.809273 1.806434 0.000000 0.3540976 0.1232700 0.1172334 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= 275 276 276 276 276 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15770 LenP2D= 48290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.71D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1335.07154933392 -1335.10546966841 -0.033920334488 -1335.49883947313 -0.393369804719 -1335.51165961798 -0.012820144847 -1335.51674840179 -0.005088783811 -1335.51708791568 -0.000339513889 -1335.51710002881 -0.000012113128 -1335.51708573931 0.000014289493 -1335.51708888370 -0.000003144388 -1335.51708845383 0.000000429874 -1335.51708926490 -0.000000811075 -1335.51708926896 -0.000000004059 -1335.51708926970 -0.000000000734 -1335.51708926974 -0.000000000044 -1335.51708926986 -0.000000000119 -1335.51708927 15 1.331626778324e+03 -8.027617040083e+03 2.914845829382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 2.12404950e-01 6.32165964e-01 -2.11129471e+00 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 8 8 8 8 8 8 8 8 8 8 8 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 0.022181618 -0.002459042 0.018208992 0.011664590 0.028308213 -0.012482309 0.012554593 -0.031660182 -0.003490312 -0.002284272 0.034510099 -0.006047288 -0.002606530 -0.030242763 -0.007843390 -0.017396556 -0.001295454 0.022012383 0.024624661 -0.007473506 0.012820943 0.026327824 -0.002776963 0.016843205 -0.017025159 0.018811562 0.006966874 -0.022169076 -0.007213694 0.019957331 -0.032966355 0.013129561 -0.006638589 0.014853172 0.009089362 -0.004557426 0.006504086 -0.020489928 0.001359334 -0.010457002 0.006594639 0.011177502 0.012089203 0.006099653 0.012710796 -0.012288534 -0.003872862 -0.006073108 0.006025263 -0.001549611 -0.007376433 -0.004457911 -0.000464644 -0.004897543 -0.008975491 -0.012958466 0.025172550 -0.004273027 0.000314772 -0.004781211 -0.020351287 0.010509100 0.008846287 -0.011387572 -0.003209378 0.017324968 0.013897757 -0.004862122 -0.005859463 0.018527489 -0.016608707 0.004947059 -0.005260343 -0.003695219 -0.012719959 0.000204758 0.002840132 0.001772361 0.007896719 0.009419546 0.006039888 0.005466367 -0.011139641 -0.014551360 -0.014622037 0.003506872 0.000630903 0.002471785 0.015031659 -0.002027722 0.001080078 -0.002917417 0.003452242 -0.007032285 -0.004973031 0.002352491 0.001427514 0.000395248 0.002487706 0.000142756 0.006108570 0.006470466 -0.004129281 0.008900811 -0.005024610 -0.001327194 -0.004381356 -0.017472015 0.014110864 -0.005008630 -0.003317936 0.005403445 -0.013508325 0.004756042 -0.002721027 -0.006176833 -0.017407320 -0.002366211 0.005026545 -0.015672900 -0.001807455 0.015679618 -0.008890144 -0.001361108 -0.008927640 -0.014396580 0.000713978 0.014236504 -0.011020050 -0.004780979 -0.008222594 -0.015208994 -0.002591672 0.012404391 0.010317639 0.007280605 0.002981696 -0.003002703 0.002376898 -0.004514295 -0.010499996 -0.003187663 -0.003296252 0.004631400 0.034510099 0.011844337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.56655881362 -1335.56659215640 -0.000033342777 -1335.56659191140 0.000000244995 -1335.56659257648 -0.000000665074 -1335.56659259880 -0.000000022317 -1335.56659260588 -0.000000007087 -1335.56659260616 -0.000000000275 -1335.56659260613 0.000000000028 -1335.56659261 8 1.329726450211e+03 -7.968035730897e+03 2.886759911726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. (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 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 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 -18.793573 -18.785541 -18.785067 -18.785026 -18.776373 -18.775804 -18.774803 -18.762768 -18.759484 -18.758596 -18.753010 -10.012820 -10.004382 -9.973617 -9.972799 -9.971064 -9.969791 -9.960153 -9.959075 -9.958167 -9.955497 -9.954418 -9.951562 -9.936579 -0.990158 -0.979854 -0.964214 -0.954005 -0.945310 -0.941712 -0.929506 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0.218573 0.220871 0.222973 0.233944 0.239057 0.247315 0.248977 0.257249 0.258886 0.268694 0.282483 0.296965 0.307680 0.313897 0.319061 0.323264 0.335344 0.341145 0.343639 0.355020 0.355495 0.363446 0.377162 0.379424 0.383682 0.389784 0.395309 0.397265 0.403426 0.413735 0.417806 0.423712 0.427581 0.439205 0.442255 0.459299 0.473700 0.482620 0.498178 0.504777 0.514050 0.517949 0.523428 0.534746 0.553567 0.556635 0.574066 0.610183 0.634947 0.638646 0.644067 0.652816 0.668561 0.680684 0.693118 0.712050 0.715247 0.739919 0.750247 0.763972 0.768331 0.776836 0.793204 0.804609 0.808072 0.820900 0.827542 0.832233 0.847527 0.851243 0.861750 0.867400 0.870903 0.877683 0.887026 0.902309 0.915938 0.918386 0.925711 0.932709 0.935423 0.948675 0.959417 0.963471 0.977259 0.980994 0.992777 1.003883 1.022112 1.026710 1.049301 1.054745 1.066480 1.076308 1.077299 1.084792 1.103283 1.121519 1.126509 1.147268 1.151273 1.154171 1.165691 1.173812 1.186916 1.203889 1.214631 1.220665 1.229485 1.249229 1.278764 1.293663 1.322463 1.343695 1.374460 1.410632 1.462904 1.483108 1.625835 1.645350 1.689778 1.706926 1.745249 1.755809 1.759154 1.781274 1.805842 1.837729 1.865775 22.394635 22.418504 22.501254 22.524638 22.537411 22.546216 22.548473 22.606644 22.610682 22.625105 22.637186 22.646984 22.662320 41.453521 41.475593 41.495409 41.497807 41.515373 41.529442 41.537703 41.551657 41.555494 41.580243 41.586988 29.118402 29.117089 29.118148 29.116565 29.118190 29.116729 29.116887 29.118968 29.118094 29.118026 29.117847 15.959640 15.959888 15.957979 15.957643 15.957838 15.957727 15.957512 15.958487 15.957220 15.957901 15.956901 15.958741 15.958283 2.284997 2.321609 2.450957 2.504754 2.528800 2.460216 2.552895 2.612388 2.627720 2.649154 2.716603 1.782263 1.773990 1.789099 1.758521 1.724850 1.711582 1.725758 1.722906 1.747594 1.671001 1.740467 1.358522 1.622400 1.553947 1.501888 1.539826 1.369887 1.527967 1.552340 1.575822 1.541795 1.468184 1.733477 1.614816 1.540375 1.667366 1.543276 1.502856 1.324449 1.524197 1.570397 1.421541 1.613566 1.460050 1.646042 1.462450 1.656247 1.797488 2.020071 1.927857 2.000348 2.227752 2.196541 2.217563 2.198873 2.208022 2.215788 2.180146 2.210430 2.246745 2.223557 2.210767 2.252033 2.286265 2.232206 2.215518 2.319880 2.338855 2.341347 2.292660 1.891997 1.826471 1.798216 1.560235 1.718693 1.798843 1.942350 1.742706 2.023123 1.794439 1.950270 1.690839 1.601882 1.980846 1.838311 1.816430 1.652115 1.753756 1.809563 1.751676 1.899114 1.770182 1.654867 1.557540 1.557470 1.696508 1.796309 1.608963 1.704873 1.606474 2.074220 1.898138 1.650149 1.768961 1.902171 1.749908 1.577789 1.619910 1.889346 2.004967 2.083139 2.175896 2.053196 2.155577 2.062412 1.748379 2.074851 2.138549 1.977461 1.657002 2.126804 2.200172 1.789040 1.808988 1.494323 1.820713 1.661807 1.966468 1.809893 1.529269 2.160728 1.880324 1.749777 2.151569 2.304955 2.090955 2.147969 2.057134 2.136822 2.294179 1.809509 2.191187 2.118396 2.254251 2.082027 1.888695 2.140395 2.181334 2.117697 2.074651 1.953674 1.908355 2.141039 2.203814 2.037037 1.991153 1.984823 2.307920 2.476726 2.546270 2.529492 2.445923 2.358774 2.384866 2.537633 2.650504 2.505297 2.641529 2.582847 2.673227 2.734155 2.682376 2.682874 2.762189 2.677676 2.738526 2.866032 2.800983 2.946770 3.200540 3.008580 3.031195 3.052443 2.863447 2.809526 3.088983 2.986466 2.750055 2.744593 2.852073 2.864632 2.906091 2.745959 2.979085 2.827564 2.880306 2.896222 2.842420 2.764912 2.753988 2.811589 2.716273 2.702576 2.790203 2.827459 2.804298 2.740513 2.766916 2.849411 2.832082 2.780287 2.902184 2.836140 2.807830 2.955989 2.952034 2.831144 3.021634 2.988814 3.070352 3.076737 3.261387 3.201395 3.227338 3.249490 3.326007 3.256054 3.327803 4.453360 4.748737 4.843536 4.917518 4.973866 4.964385 5.092510 5.124202 5.187083 5.322827 5.285897 57.413187 57.415173 57.404279 57.400395 57.412689 57.400812 57.400066 57.390490 57.395705 57.379955 57.378952 57.388012 57.382976 105.853748 105.852523 105.848859 105.847978 105.847070 105.845526 105.844782 105.843649 105.844886 105.843258 105.842453 1.329726450211D+03 PT14694.900S Tue Jul 4 22:37:46 2017 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 O O O O O O O O O O O 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 -0.234634 -0.234079 -0.225633 -0.412014 -0.418051 -0.400380 -0.409243 -0.406511 -0.221041 -0.379835 -0.424689 -0.061019 -0.230903 -0.259168 -0.211424 -0.132294 -0.065525 -0.178814 -0.064004 -0.149917 -0.302619 -0.038536 -0.393586 -0.523955 0.201817 0.309048 0.246315 0.206006 0.250487 0.213453 0.263535 0.260597 0.303585 0.260494 0.210909 0.164844 0.216787 0.203076 0.329750 0.347396 0.354767 0.358197 0.337618 0.318066 0.351470 0.238164 0.195210 0.236284 0.00000 -18.77580 -18.77480 -18.76277 -18.75948 -18.75860 -18.75301 -10.01282 -10.00438 -9.97362 -9.97280 -9.97106 -9.96979 -9.96015 -9.95908 -9.95817 -9.95550 -9.95442 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13244 0.85926 0.94821 0.92373 1.15349 1.13825 1.10564 0.37300 0.31344 0.31288 1.13245 0.85926 0.94823 0.92177 1.30675 1.13062 0.95631 0.47616 0.36493 0.17365 1.13237 0.85934 0.94193 0.92670 0.95310 1.15373 1.31235 0.15302 0.37298 0.45243 1.13238 0.85943 0.94721 0.92469 1.33687 1.13037 0.96007 0.53823 0.39845 0.20591 1.13234 0.85947 0.94255 0.92664 1.34187 1.13778 0.95994 0.51674 0.41206 0.21780 1.13233 0.85948 0.94193 0.92348 1.11676 1.11196 1.21434 0.39768 0.32961 0.42743 1.13235 0.85943 0.94617 0.92085 1.18170 1.17599 1.08155 0.42246 0.41358 0.29915 1.13237 0.85942 0.94877 0.91375 1.07724 1.06966 1.28498 0.36846 0.27917 0.48872 1.13237 0.85934 0.94776 0.90513 1.15448 1.16023 1.10623 0.34016 0.31594 0.31984 1.13235 0.85945 0.94523 0.92481 0.96570 1.11502 1.35766 0.21397 0.39981 0.52890 1.13236 0.85949 0.94537 0.91715 1.07699 1.21263 1.14451 0.38768 0.41018 0.36120 1.17442 0.81398 0.74249 0.55057 0.90364 0.85539 0.80047 0.04600 0.07641 0.07376 1.17445 0.81398 0.74139 0.56363 0.89309 0.86856 0.78817 0.09220 0.16309 0.12074 1.17442 0.81399 0.73827 0.58445 0.92126 0.87363 0.76024 0.17938 0.11916 0.05448 1.17442 0.81399 0.73801 0.55144 0.76995 0.86025 0.92517 0.07394 0.06621 0.18414 1.17440 0.81400 0.73897 0.55438 0.86413 0.81268 0.88340 0.08793 0.08997 0.05872 1.17457 0.81390 0.76091 0.52318 0.77260 0.92518 0.78187 0.02043 0.14287 0.11632 1.17443 0.81400 0.73822 0.58353 0.74126 0.89318 0.91777 0.02334 0.10236 0.18495 1.17443 0.81395 0.74475 0.55989 0.95917 0.79873 0.79741 0.17493 0.04870 -0.01998 1.17441 0.81399 0.74447 0.54390 0.79414 0.83744 0.93084 0.02292 0.09862 0.12590 1.17436 0.81406 0.74196 0.65826 0.77619 0.85254 0.97477 0.00154 0.09928 0.21739 1.17455 0.81395 0.75876 0.53288 0.81749 0.82752 0.83773 0.06294 0.08065 0.09110 1.17439 0.81417 0.74386 0.62495 0.77780 0.90766 0.90633 0.06984 0.19270 0.15853 1.17437 0.81429 0.74946 0.67140 0.81316 0.84641 0.97055 0.11987 0.13771 0.20527 0.51054 0.28683 0.51262 0.21197 0.51237 0.25536 0.51153 0.28872 0.51035 0.25462 0.51724 0.27343 0.51397 0.23174 0.50771 0.21265 0.50821 0.24558 0.50576 0.22211 0.51104 0.27050 0.51213 0.30184 0.51186 0.27718 0.51283 0.28239 0.48724 0.17978 0.48664 0.16468 0.47894 0.15939 0.48038 0.16410 0.48558 0.17964 0.48108 0.15553 0.48983 0.16173 0.51161 0.25617 0.51234 0.28205 0.51377 0.24854 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 O O O O O O O O O O O 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 -0.260355 -0.270139 -0.257956 -0.433608 -0.447176 -0.455016 -0.433214 -0.422552 -0.241473 -0.442909 -0.447569 -0.037126 -0.219305 -0.219288 -0.157520 -0.078589 -0.031825 -0.173047 -0.051985 -0.086627 -0.310344 0.002428 -0.370239 -0.502483 0.202628 0.275411 0.232275 0.199745 0.235032 0.209335 0.254285 0.279641 0.246215 0.272128 0.218458 0.186026 0.210960 0.204781 0.332975 0.348688 0.361673 0.355521 0.334781 0.363389 0.348439 0.232220 0.205619 0.237691 0.00000 -1.12097434e-01 1.22075216e+00 -1.47160161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2849 3.1028 -3.7404 4.8682 -165.2184 -143.9403 -120.2553 7.3411 5.7943 0.6541 -22.0804 -0.8023 22.8827 7.3411 5.7943 0.6541 -111.6868 -7.2501 -2.5004 17.3890 107.6542 -80.0772 43.6411 37.4518 27.1449 -5.3896 -9144.2037 -1760.2302 -1508.5454 225.9065 -71.2022 65.9574 191.0006 46.0288 187.2448 -1837.4296 -1501.2020 -518.6008 75.4572 21.3970 39.4913 0 -1335.5665926 7.276E-9 2.618E-5 -16.4162704,-0.5964753,17.0127457,5.4579498,4.3079017,0.486288 C01 [X(C13H24O11)] -0.1120974 1.2207522 -1.4716016 @ 0.000055456 0.000078771 -0.000011818 -0.000023556 -0.000003673 -0.000038993 -0.000055530 0.000011392 -0.000032562 -0.000001091 -0.000027429 0.000024868 -0.000026135 0.000009359 0.000006101 -0.000000547 0.000003052 0.000019303 -0.000008051 -0.000001543 0.000006845 0.000019491 -0.000017366 -0.000004012 0.000010407 0.000013211 -0.000036363 -0.000008279 0.000052206 -0.000005275 0.000005747 0.000038508 -0.000034451 0.000005154 -0.000034709 0.000024679 -0.000018959 -0.000002907 -0.000047216 0.000002113 -0.000016471 -0.000020109 0.000013784 0.000075989 -0.000081443 0.000010931 -0.000016238 -0.000010957 0.000037666 0.000020988 0.000066431 -0.000001538 0.000023887 -0.000009744 0.000001791 -0.000014196 0.000011411 0.000048751 -0.000105713 0.000060441 0.000034153 -0.000024754 0.000006934 -0.000109270 -0.000057910 0.000065648 0.000000676 -0.000003284 0.000013362 0.000003392 0.000005581 0.000015650 0.000003118 -0.000003067 -0.000002761 0.000003822 -0.000001378 0.000014695 -0.000002947 0.000000564 -0.000006905 -0.000013116 -0.000012299 0.000018178 -0.000000702 -0.000005217 -0.000005483 0.000000931 -0.000006401 -0.000009965 0.000007448 0.000010695 0.000001045 0.000000334 0.000007332 0.000004324 -0.000031496 0.000014621 -0.000019082 -0.000005200 0.000019454 -0.000005165 -0.000015711 -0.000008651 -0.000008886 0.000012136 -0.000001410 -0.000012780 0.000003395 0.000005748 -0.000017905 0.000007071 0.000007740 0.000000582 -0.000002880 0.000003282 0.000005544 0.000015944 -0.000008871 -0.000004256 0.000004994 0.000000606 -0.000000911 0.000000160 0.000002864 0.000000669 -0.000013758 0.000006127 0.000012366 0.000025629 -0.000022863 0.000022426 -0.000003670 -0.000018468 0.000016940 0.000001344 -0.000000477 0.000000068 0.000004361 0.000000123 0.000003669 0.000002238 0.000003195 0.000004862 332.1324999999998 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000130008 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H24O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1324999999998 0 1 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2715.inp" -scrdir="/scratch/" chk=000130008-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130008 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000065 0.076284 0.024971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2415.9828016498 288 672 288 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1324999999998 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.379371 0.000000 2.954541 2.422673 0.000000 3.783719 5.893456 4.262910 0.000000 5.490362 3.790504 2.861521 6.614686 0.000000 4.167210 7.775205 6.205852 2.939038 8.731923 0.000000 6.148698 4.205217 4.292524 8.500049 2.806821 10.094311 0.000000 6.346836 2.889959 4.589689 8.614626 4.384869 10.257087 2.945815 0.000000 2.344289 6.261741 5.060625 5.634690 7.167248 4.792288 7.178433 7.595698 0.000000 3.739236 8.103949 6.420534 4.907702 8.648338 2.872154 9.397093 9.991357 2.907959 0.000000 4.197617 2.960482 4.316218 6.424461 6.433690 7.315459 6.156281 4.364796 5.382251 7.448533 0.000000 1.472764 4.244599 2.401260 2.526967 5.023642 3.829039 6.344302 6.613245 3.682103 4.241885 4.753183 0.000000 2.445153 5.373950 3.790816 1.481423 6.420577 2.484242 7.876119 7.943592 4.206568 3.832863 5.453230 1.547389 0.000000 5.093096 2.457948 2.420848 6.564222 1.467492 8.621902 2.470543 3.067387 6.830728 8.603847 5.163170 4.803516 6.209744 0.000000 2.858921 6.651555 4.911132 2.464791 7.374375 1.465876 8.676032 9.015373 3.748841 2.451103 6.458095 2.519129 1.537166 7.300158 0.000000 4.878972 2.875671 2.958239 7.197121 2.394058 8.816696 1.456492 2.529044 6.167829 8.328437 4.877776 5.036131 6.542640 1.541855 7.434470 0.000000 4.194060 1.474623 1.440606 5.308000 2.537992 7.452560 3.826729 3.590846 6.233934 7.795746 4.192729 3.727395 4.983270 1.549717 6.234647 2.531566 0.000000 5.019899 2.449887 3.555347 7.605417 3.787619 9.050083 2.451286 1.469272 6.184415 8.597295 3.797145 5.411510 6.809378 2.543747 7.757658 1.547564 2.949114 0.000000 4.027446 1.502672 2.894724 6.477971 4.250553 7.870544 3.788518 2.467640 5.450309 7.706200 2.397476 4.399666 5.639411 2.938396 6.683004 2.498787 2.467968 1.543955 0.000000 2.471249 6.753701 5.201944 3.857405 7.655511 2.401746 8.467187 8.797165 2.402973 1.461795 6.107069 2.965139 2.573037 7.464596 1.539228 7.280090 6.525738 7.457009 6.440409 0.000000 2.410864 2.914601 1.478545 3.072539 4.278715 5.028033 5.693163 5.547701 4.747674 5.711254 3.991596 1.521942 2.554876 3.785459 3.890417 4.295459 2.447233 4.553714 3.453625 4.361239 0.000000 1.494707 5.831568 4.242896 4.312119 6.491830 3.769717 7.046149 7.574762 1.416315 2.427734 5.437449 2.479553 2.953054 6.297133 2.516546 5.934043 5.565452 6.172492 5.341358 1.536150 3.781399 0.000000 4.776984 2.422611 4.215925 7.216105 5.726576 8.361832 5.020084 2.954940 5.943308 8.272186 1.469770 5.309060 6.305804 4.349435 7.337393 3.894688 3.758189 2.574454 1.521786 6.977710 4.392348 6.043147 0.000000 2.931569 6.060224 4.979994 6.549906 6.610420 6.124317 6.176592 6.866380 1.471846 4.174720 5.453312 4.271088 5.187659 6.293818 4.934473 5.369461 6.016187 5.431336 5.039909 3.752673 5.090529 2.419500 5.653931 0.000000 2.132512 4.742618 2.492856 2.783905 4.616243 4.172372 6.169779 6.916558 4.004835 4.341364 5.670174 1.116998 2.190665 4.725994 2.786117 5.004624 3.908872 5.681153 4.924178 3.330417 2.163154 2.716810 6.034504 4.416571 0.000000 2.740167 5.276131 4.170180 2.049013 6.959061 2.691468 8.237669 7.911309 4.421882 4.253589 4.900235 2.190012 1.103210 6.530641 2.182929 6.837054 5.174859 6.863029 5.533469 2.899912 2.764057 3.404190 5.944019 5.480400 3.107526 0.000000 6.076050 2.701066 3.364587 7.367905 2.122551 9.551536 2.719962 2.745802 7.832594 9.655392 5.513563 5.762178 7.099212 1.110796 8.275621 2.178359 2.161990 2.799612 3.351860 8.473521 4.594016 7.338229 4.547719 7.277826 5.749945 7.332703 0.000000 3.296474 7.028867 5.004310 2.680557 7.157326 2.121126 8.619300 9.304404 4.115962 2.606405 7.205062 2.785753 2.163351 7.306061 1.117665 7.479713 6.392478 8.014403 7.098134 2.160739 4.214793 2.795845 7.933085 5.124542 2.586049 3.086561 8.322318 0.000000 4.037199 3.239952 2.587557 6.614430 2.609648 8.003998 2.120294 3.456562 5.192670 7.320785 4.862785 4.311446 5.851504 2.150330 6.585535 1.112250 2.748179 2.166994 2.691221 6.351151 3.876036 4.951104 4.129721 4.378675 4.201718 6.237900 3.075868 6.582485 0.000000 4.871445 2.037026 2.118608 5.183731 2.950188 7.632492 4.677460 4.281154 7.060151 8.342016 4.758631 4.124944 5.154722 2.231129 6.528053 3.515133 1.110658 3.911691 3.370500 7.041223 2.718658 6.257710 4.452160 6.981924 4.300491 5.312978 2.483071 6.677732 3.807914 0.000000 5.264934 3.433363 4.328428 8.252136 4.561434 9.399970 2.668051 2.049054 6.008336 8.632076 4.087711 5.911209 7.311276 3.490977 8.098607 2.170377 3.955539 1.103533 2.205708 7.594033 5.269599 6.237477 2.873090 5.076385 6.176349 7.360010 3.795302 8.364765 2.499959 4.967566 0.000000 2.982475 2.137906 2.493369 5.813888 4.328877 6.958807 4.071096 3.432694 4.359136 6.623123 2.473222 3.548378 4.825709 3.266090 5.731133 2.722240 2.667869 2.196993 1.107082 5.391336 2.913788 4.246887 2.153474 4.009987 4.089070 4.792637 3.964361 6.140560 2.439745 3.647568 2.577640 0.000000 2.746619 6.755972 5.559480 4.214925 8.184877 2.601364 8.836527 8.816565 2.578662 2.136343 5.651070 3.403108 2.872911 7.806570 2.172273 7.585901 6.760933 7.539576 6.390299 1.109139 4.576955 2.162201 6.686722 4.018170 4.043359 2.762488 8.752248 3.079363 6.732698 7.266847 7.649165 5.386916 0.000000 2.525948 2.540048 2.131625 3.657380 4.901881 5.279065 5.892713 5.224605 4.715583 5.953332 2.967437 2.169168 2.945078 4.101241 4.270708 4.439593 2.684009 4.309416 2.954585 4.523452 1.106357 3.990771 3.570780 5.091758 3.070613 2.738482 4.783528 4.824673 4.128142 3.014696 4.980569 2.490623 4.475270 0.000000 3.369650 3.380464 2.131324 2.644131 4.544396 5.123364 6.351027 6.152567 5.709069 6.284293 4.706189 2.170933 2.697249 4.178637 4.166855 4.999277 2.776258 5.330854 4.260719 4.960765 1.109397 4.622780 5.137389 6.143647 2.619981 2.899747 4.852865 4.432810 4.707465 2.586526 6.155639 3.900676 5.188923 1.811792 0.000000 2.129111 6.166617 4.262048 4.486066 6.140994 4.162133 6.837963 7.793166 2.110518 2.648986 6.226123 2.712056 3.352400 6.194847 2.823262 5.857833 5.652274 6.361666 5.738958 2.198471 4.062701 1.118203 6.651555 2.635365 2.468405 4.069592 7.285328 2.640898 4.805558 6.344171 6.439000 4.666569 3.101505 4.523938 4.837804 0.000000 5.711850 2.532091 4.746331 7.770038 5.980203 9.142551 5.315322 2.771017 7.022709 9.263450 2.143631 6.062119 7.011399 4.528224 8.162021 4.294132 3.980468 2.945533 2.167013 7.927335 4.951995 7.045193 1.107991 6.744414 6.776490 6.606501 4.460930 8.757999 4.762157 4.475861 3.399722 3.059005 7.623699 4.136613 5.522786 7.630890 0.000000 5.209314 3.374642 4.958528 8.041808 6.264025 8.934317 5.070520 3.086233 5.961984 8.522123 2.138789 5.969719 7.010385 4.932121 7.887555 4.150355 4.593710 2.701947 2.153089 7.329285 5.236905 6.305744 1.110697 5.493828 6.649796 6.673818 5.139863 8.474131 4.344852 5.397095 2.556462 2.611885 7.016739 4.458757 6.079644 6.912647 1.801645 0.000000 4.016784 6.162768 4.243221 0.993637 6.284043 3.335275 8.333892 8.770999 5.814129 4.992720 7.013868 2.677803 2.030308 6.452474 2.695579 7.123924 5.357157 7.727495 6.754405 4.108550 3.327751 4.418880 7.660864 6.616382 2.513642 2.881491 7.297497 2.484109 6.501031 5.239004 8.377503 6.073791 4.686741 4.134462 2.902112 4.339970 8.229910 8.461672 0.000000 6.057196 4.148868 3.269707 6.625328 0.989189 8.974528 3.652111 4.957679 7.890109 9.155972 6.951735 5.377709 6.648714 2.032840 7.683841 3.271491 2.819623 4.543313 4.884342 8.139905 4.536789 7.095502 6.304012 7.446590 4.946430 7.193940 2.353581 7.435086 3.556857 2.847218 5.406968 5.029032 8.679788 5.221123 4.562162 6.737925 6.443029 6.944812 6.255300 0.000000 4.668991 7.868448 6.297311 2.477992 8.771665 0.992369 10.363280 10.486894 5.622341 3.801659 7.630664 4.032297 2.555999 8.703543 2.006689 9.066859 7.477122 9.349659 8.147373 3.265240 5.063518 4.492835 8.670506 6.894059 4.332515 2.768573 9.585065 2.456897 8.320522 7.512925 9.801084 7.311771 3.473051 5.383314 4.941021 4.805044 9.365737 9.339571 2.897466 8.905684 0.000000 6.368167 4.683262 4.359711 8.441274 2.319248 10.134848 0.993180 3.800814 7.462643 9.468377 6.857963 6.406735 7.934499 2.536688 8.699959 1.983335 3.998654 3.295811 4.473836 8.599223 5.824799 7.197068 5.815171 6.492549 6.068003 8.410347 2.855192 8.521448 2.415824 4.743299 3.600156 4.649875 9.077860 6.198061 6.390814 6.847530 6.114323 5.955268 8.163860 3.120964 10.358396 0.000000 6.378207 2.391154 4.349745 8.235610 4.233416 10.084227 3.443791 0.994150 7.882924 10.098024 4.275001 6.449257 7.701537 2.841299 8.893919 2.827574 3.145135 2.003640 2.509075 8.831768 5.222158 7.711101 2.993218 7.305831 6.787281 7.633400 2.323522 9.200775 3.778363 3.626366 2.859336 3.558770 8.839513 4.897571 5.675697 7.951074 2.578434 3.438618 8.417656 4.637270 10.225568 4.146765 0.000000 4.445107 8.732214 7.074745 4.958574 9.391109 2.446973 10.275917 10.767870 3.797727 0.992291 7.995189 4.773597 4.052252 9.343529 2.572130 9.161278 8.438382 9.404937 8.426658 1.992769 6.220144 3.281693 8.927182 5.126866 4.923329 4.382393 10.376486 2.798832 8.181397 8.895786 9.486261 7.367718 2.407836 6.442367 6.669536 3.548517 9.884135 9.228688 5.102557 9.836165 3.373086 10.339014 10.818838 0.000000 5.027897 3.765031 5.273471 7.092517 7.359289 7.841926 6.982891 4.933796 6.041163 8.054808 0.989313 5.600551 6.141390 6.046238 7.117253 5.761136 5.078649 4.564154 3.268784 6.733051 4.858851 6.190271 2.027714 6.174704 6.567156 5.461330 6.298580 7.941824 5.804596 5.554922 4.779427 3.439569 6.147592 3.788176 5.487512 7.050753 2.378138 2.468651 7.757314 7.849605 8.154469 7.729266 4.829710 8.540665 0.000000 2.648526 5.050776 4.198006 6.395815 5.789105 6.426710 5.232355 5.764511 2.130791 4.891518 4.602508 3.948842 5.078194 5.329259 5.157192 4.357408 5.086803 4.332333 3.968447 4.177657 4.463153 2.741456 4.644002 1.104807 4.174275 5.311474 6.269625 5.399420 3.430786 6.098036 4.006916 2.973505 4.374245 4.393379 5.558084 3.014338 5.718423 4.504584 6.494514 6.647291 7.099437 5.631551 6.205545 5.816452 5.383638 0.000000 3.389691 6.535592 5.150616 6.727409 6.440663 6.361691 6.115402 7.268222 2.133644 4.242805 6.342175 4.506121 5.479981 6.367285 5.109890 5.465021 6.258267 5.810690 5.610072 4.052376 5.425635 2.692784 6.426415 1.109139 4.371464 5.966298 7.399087 5.056536 4.398239 7.214614 5.479085 4.599729 4.570662 5.635056 6.424205 2.426868 7.484519 6.299522 6.630200 7.275888 7.103728 6.280413 7.720926 5.233543 7.126445 1.810746 0.000000 3.878471 6.775240 5.953018 7.516529 7.512489 6.848604 6.754693 7.305264 2.059507 4.713568 5.818015 5.283028 6.108061 7.114481 5.780385 6.051635 6.888155 5.932411 5.607082 4.453413 6.049716 3.317634 6.008370 1.099920 5.497881 6.290665 8.041025 6.039319 5.134321 7.884564 5.403021 4.653489 4.547594 5.924750 7.120047 3.623460 7.108668 5.662668 7.637771 8.385434 7.679996 7.156065 7.834267 5.621984 6.421438 1.809274 1.806435 0.000000 C13H24O11 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 0 332.1324999999998 AuxInfo=1/0/N:24,23,21,19,12,18,13,16,15,20,14,22,17,11,8,4,7,6,10,5,9,3,2,1/rA:48OOOOOOOOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5;s6s13;s7s14;s2s3s14;s8s16;s2s18;s10s15;s3s12;s1s9s20;s11s19;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s23;s4;s5;s6;s7;s8;s10;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540976 0.1232700 0.1172334 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= 18528 NPrTT= 94104 LenC2= 15770 LenP2D= 48290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.71D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1335.16028265460 -1335.17538014870 -0.015097494097 -1335.54630131105 -0.370921162355 -1335.56134010136 -0.015038790308 -1335.56638307710 -0.005042975742 -1335.56660662332 -0.000223546214 -1335.56662120743 -0.000014584110 -1335.56653462951 0.000086577921 -1335.56653660385 -0.000001974342 -1335.56653640315 0.000000200697 -1335.56653736147 -0.000000958318 -1335.56653737850 -0.000000017033 -1335.56653737912 -0.000000000622 -1335.56653737919 -0.000000000062 -1335.56653737922 -0.000000000036 -1335.56653738 15 1.329726743663e+03 -7.968036455512e+03 2.886760372821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.63D+02 1.96D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 3.22D+01 4.81D-01. 144 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 9.12D-02 3.27D-02. 144 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.42D-05 3.75D-04. 94 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.50D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 4.37D-13 5.16D-08. 1 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.13D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.048 -5.274 179.042 5.310 -0.190 157.744 275.781 -4.975 287.370 1.433 -3.278 263.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7837S Tue Jul 4 23:10:51 2017 -18.79357 -18.78553 -18.78506 -18.78501 -18.77637 -18.77581 -18.77480 -18.76277 -18.75948 -18.75859 -18.75300 -10.01281 -10.00438 -9.97362 -9.97280 -9.97105 -9.96979 -9.96015 -9.95908 -9.95817 -9.95550 -9.95442 -9.95157 -9.93658 -0.99015 -0.97985 -0.96421 -0.95400 -0.94531 -0.94171 -0.92951 -0.92557 -0.92332 -0.91901 -0.91388 -0.73473 -0.72448 -0.72140 -0.70751 -0.65858 -0.63575 -0.62075 -0.59038 -0.57689 -0.56554 -0.55420 -0.54353 -0.51906 -0.49664 -0.48925 -0.48738 -0.47853 -0.47652 -0.46868 -0.46060 -0.45640 -0.44295 -0.43452 -0.42614 -0.42295 -0.41415 -0.41035 -0.40460 -0.39433 -0.38852 -0.38478 -0.37714 -0.37398 -0.36318 -0.36083 -0.35578 -0.35326 -0.33986 -0.32378 -0.31996 -0.31703 -0.30496 -0.30008 -0.29140 -0.28856 -0.28370 -0.27870 -0.27686 -0.26745 -0.26096 -0.25382 -0.24245 -0.23820 -0.23428 -0.22736 -0.22451 -0.21963 -0.21743 -0.21498 -0.21253 -0.00356 0.00486 0.02278 0.03089 0.03330 0.04432 0.05318 0.05937 0.06533 0.07014 0.07070 0.08203 0.08621 0.09660 0.10021 0.10322 0.10616 0.11067 0.11500 0.11965 0.12612 0.12782 0.13256 0.13714 0.14004 0.14264 0.14807 0.15465 0.16356 0.16480 0.16776 0.17409 0.17786 0.18007 0.18458 0.19051 0.19413 0.19631 0.20168 0.20534 0.21858 0.22089 0.22299 0.23395 0.23906 0.24732 0.24898 0.25725 0.25888 0.26870 0.28249 0.29698 0.30770 0.31390 0.31909 0.32327 0.33533 0.34115 0.34364 0.35504 0.35551 0.36346 0.37716 0.37943 0.38369 0.38979 0.39531 0.39727 0.40344 0.41373 0.41782 0.42371 0.42758 0.43922 0.44224 0.45931 0.47370 0.48262 0.49819 0.50479 0.51406 0.51796 0.52344 0.53476 0.55357 0.55664 0.57406 0.61019 0.63496 0.63865 0.64407 0.65281 0.66857 0.68068 0.69312 0.71205 0.71525 0.73992 0.75025 0.76398 0.76835 0.77684 0.79322 0.80462 0.80808 0.82090 0.82755 0.83225 0.84753 0.85125 0.86175 0.86740 0.87091 0.87770 0.88704 0.90231 0.91594 0.91839 0.92571 0.93271 0.93543 0.94868 0.95942 0.96347 0.97727 0.98101 0.99278 1.00389 1.02212 1.02671 1.04930 1.05475 1.06648 1.07632 1.07731 1.08481 1.10328 1.12152 1.12651 1.14726 1.15129 1.15417 1.16570 1.17381 1.18692 1.20389 1.21465 1.22068 1.22948 1.24923 1.27877 1.29366 1.32248 1.34368 1.37447 1.41063 1.46291 1.48311 1.62584 1.64535 1.68978 1.70693 1.74524 1.75581 1.75914 1.78128 1.80584 1.83776 1.86578 22.39464 22.41851 22.50126 22.52464 22.53741 22.54622 22.54847 22.60664 22.61068 22.62511 22.63719 22.64699 22.66232 41.45352 41.47560 41.49541 41.49781 41.51538 41.52945 41.53771 41.55166 41.55550 41.58025 41.58699 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 O O O O O O O O O O O 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 -0.260480 -0.270045 -0.258004 -0.433609 -0.447232 -0.455021 -0.433241 -0.422512 -0.241516 -0.442933 -0.447565 -0.036808 -0.219444 -0.219211 -0.157345 -0.078521 -0.031814 -0.173260 -0.051988 -0.086667 -0.310421 0.002534 -0.370313 -0.502447 0.202511 0.275431 0.232241 0.199686 0.235015 0.209343 0.254347 0.279669 0.246219 0.272142 0.218489 0.186018 0.210993 0.204800 0.332962 0.348680 0.361667 0.355512 0.334787 0.363382 0.348449 0.232218 0.205613 0.237687 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 O O O O O O O O O O O C C C C C C C C C C C C C -0.260480 -0.270045 -0.258004 -0.100647 -0.098552 -0.093354 -0.077729 -0.087725 -0.241516 -0.079551 -0.099116 0.165703 0.055987 0.013030 0.042342 0.156493 0.177529 0.081086 0.227682 0.159552 0.180209 0.188552 0.045480 0.173072 0.00000 1.22628353e-01 -1.90489058e+00 1.56091912e-01 1.95048392e+02 -5.27384500e+00 1.79041814e+02 5.31029482e+00 -1.89619251e-01 1.57743665e+02 -2.7531 -0.0003 0.0007 0.0007 3.7950 8.9353 13.2819 19.7379 30.7170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6082 17.2439 30.6859 49.6845 63.5536 79.3645 85.1950 96.2588 99.1891 106.4027 122.3285 132.8868 144.9994 179.9523 191.5394 199.6268 210.9827 218.1491 232.5850 235.0776 243.7743 249.7758 263.5376 276.8658 283.4392 300.1861 328.9443 344.2134 345.0368 353.5705 374.3058 393.1416 394.6346 403.5262 419.7117 433.4706 437.1948 445.4759 454.6479 467.1974 508.0186 551.7048 568.0338 588.1500 593.1092 634.7935 666.3512 681.4054 742.6827 780.8549 824.7895 848.8667 883.7075 908.9960 919.8196 924.7868 930.6505 949.6440 968.0118 978.3617 993.9689 1001.6925 1005.1723 1013.1157 1035.4007 1043.2363 1047.9774 1052.7149 1056.5727 1072.2991 1080.6829 1090.0621 1094.8931 1107.4166 1112.1730 1115.6758 1131.0112 1160.3632 1175.0635 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