Gaussian 09 GINC-KIMIK2109 CBGUSER 000142719 EM64L-G09RevD.01 17-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 276.24609999999984 0 1 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24429.inp" -scrdir="/scratch/" chk=000142719.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 000142719 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 3 4 7 9 5 6 12 13 5 24 25 6 10 26 27 28 29 8 30 31 11 32 33 34 35 36 11 37 38 39 14 16 15 17 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 48 49 1.5465 1.5222 1.5554 1.5461 1.5701 1.5731 1.5526 1.5558 1.5341 1.0977 1.098 1.5183 1.3463 1.0969 1.0975 1.0983 1.0999 1.5258 1.0971 1.0988 1.5257 1.0961 1.0962 1.0961 1.0946 1.0954 1.4984 1.0873 1.0958 1.0967 1.3933 1.3933 1.393 1.3931 1.3949 1.0862 1.3949 1.0862 1.3949 1.0774 1.395 1.0832 1.3949 1.0862 1.3949 1.0861 1.3948 1.0862 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 3 4 4 7 5 5 5 6 6 12 1 1 1 5 5 24 1 1 6 2 2 2 3 3 26 2 2 2 4 4 28 1 1 1 8 8 30 7 7 7 11 11 32 1 1 1 34 34 35 4 4 11 8 8 8 10 10 38 2 2 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 9 7 9 9 6 12 13 12 13 13 5 24 25 24 25 25 6 10 10 3 26 27 26 27 27 4 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 11 37 37 10 38 39 38 39 39 14 16 16 15 17 17 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49 109.7137 107.7279 110.0382 111.4041 109.0612 108.8795 104.997 109.6598 112.3643 114.8983 107.2853 107.7133 113.7306 110.1827 109.6517 108.5418 108.7015 105.7095 117.0094 122.0777 120.9124 113.4686 110.4781 111.1862 107.3338 107.8418 106.1898 114.9528 110.6274 108.7923 110.1931 107.1726 104.5089 112.5436 110.323 110.0573 109.5413 107.9489 106.2028 110.9832 110.1943 109.9194 109.8009 109.5072 106.3257 110.9138 112.526 111.7918 107.2066 107.5503 106.5656 124.6478 119.6916 115.6603 113.6622 109.0152 109.5667 109.4298 108.0777 106.8671 119.8901 119.8864 120.2234 119.8723 119.8616 120.2661 119.8842 121.4535 118.6623 119.8647 121.4615 118.6736 119.8889 124.1118 115.8675 119.8639 123.6553 116.4753 120.0058 120.0115 119.9826 120.0056 120.0137 119.9807 120.0038 120.0484 119.9411 120.0025 120.054 119.9432 119.9939 120.0056 120.0 119.9972 120.0032 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 9 9 9 3 3 7 7 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 6 6 13 13 5 5 6 6 12 12 1 1 1 24 24 24 25 25 25 1 1 1 10 10 10 1 1 6 6 1 1 1 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 37 37 37 2 2 16 16 2 2 14 14 2 2 17 17 2 2 15 15 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 24 25 5 24 25 5 24 25 6 10 6 10 6 10 8 30 31 8 30 31 8 30 31 34 35 36 34 35 36 34 35 36 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 14 16 14 16 14 16 15 17 15 17 15 17 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 11 37 11 37 11 32 33 11 32 33 11 32 33 10 38 39 10 38 39 10 38 39 8 38 39 8 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19 49 48.3663 -73.7531 170.2974 169.8018 47.6824 -68.2671 -71.6307 166.25 50.3004 -45.1286 135.1454 -164.3293 15.9446 75.4622 -104.2638 -165.1772 72.1432 -44.7286 -44.8008 -167.4804 75.6478 75.5148 -47.1648 -164.0367 -60.5275 59.5604 179.4437 179.0809 -60.8311 59.0521 57.33 177.4179 -62.6988 56.7341 -63.8533 178.5043 -67.2209 172.1916 54.5493 173.0198 52.4324 -65.21 -52.5456 -178.1337 67.6079 68.007 -57.5811 -171.8395 -172.2751 62.1368 -52.1216 -62.5601 117.4482 179.4858 -0.506 60.0054 -119.9864 -179.119 0.8995 -64.216 115.8025 59.996 -119.9855 -58.3529 63.9944 178.0299 64.6691 -172.9835 -58.948 179.1911 -58.4616 55.5739 50.6712 176.4842 -70.3713 -129.5994 -3.7864 109.3581 0.2059 -179.9884 -179.5096 0.2961 57.9687 -63.8776 179.2596 -178.9135 59.2402 -57.6226 -63.6859 174.4678 57.605 -40.5258 -162.8803 80.4916 81.55 -40.8045 -157.4326 -162.0585 75.587 -41.0411 12.3175 134.4428 -109.5303 -167.4953 -45.37 70.6569 -179.9883 -0.0861 0.0034 179.9056 179.9981 4.3494 0.0063 -175.6423 -179.99 -0.0914 -0.0086 179.89 179.9981 0.888 0.0167 -179.0934 -0.0185 179.92 -179.9234 0.0152 -0.0056 179.9564 -179.907 0.055 -0.0011 -179.0634 175.9957 -3.0666 -0.0106 -179.8054 179.1619 -0.6329 0.0237 179.7833 -179.9148 -0.1552 0.0116 179.9409 -179.9504 -0.0211 -0.0139 -179.7735 179.0494 -0.7102 -0.0035 -179.9328 179.7915 -0.1378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 16441 LenP2D= 52461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00309 0.00394 0.00446 0.00582 0.00647 0.00872 0.01056 0.01080 0.01561 0.01692 0.01837 0.02005 0.02038 0.02137 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02170 0.02179 0.02189 0.02210 0.02302 0.02461 0.02887 0.03032 0.03251 0.04087 0.04157 0.04316 0.04732 0.04837 0.05016 0.05182 0.05295 0.05338 0.05463 0.05602 0.05874 0.06270 0.06797 0.07181 0.07296 0.07673 0.07876 0.08068 0.08329 0.08339 0.08410 0.09202 0.09443 0.09990 0.10061 0.11179 0.12119 0.13219 0.14257 0.14873 0.15381 0.15852 0.15882 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16021 0.16025 0.16050 0.17577 0.18297 0.19483 0.21997 0.22002 0.22008 0.22028 0.22076 0.23134 0.23508 0.25213 0.25379 0.25464 0.26220 0.26893 0.27188 0.27932 0.28095 0.28224 0.28657 0.29040 0.29562 0.30152 0.31491 0.32709 0.33759 0.33799 0.33845 0.33916 0.33949 0.33973 0.34001 0.34027 0.34091 0.34118 0.34141 0.34147 0.34215 0.34260 0.34385 0.35082 0.35195 0.35251 0.35254 0.35262 0.35265 0.35269 0.35274 0.35308 0.35740 0.37509 0.42089 0.42172 0.42759 0.42821 0.45417 0.46470 0.46476 0.46498 0.46643 0.46772 0.46801 0.49064 0.54183 RFO step: Lambda=-2.24306162D-08. 1 2 0.00062037 0.00000021 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.95194 2.90497 2.94225 2.94840 2.95396 2.97653 2.93242 2.93406 2.91461 2.09350 2.09529 2.88444 2.57499 2.09129 2.09138 2.09090 2.09787 2.91806 2.09481 2.09680 2.92249 2.09205 2.09152 2.09232 2.08687 2.08646 2.86708 2.08240 2.09546 2.10173 2.68811 2.67751 2.68753 2.67909 2.66392 2.07278 2.66366 2.07246 2.67549 2.06440 2.67515 2.06755 2.67529 2.07147 2.67483 2.07137 2.66680 2.07198 2.66713 2.07180 2.07100 2.07083 1.89315 1.89988 1.91529 1.92397 1.91996 1.91138 1.86577 1.89664 1.96249 1.99113 1.86278 1.88675 1.97897 1.90112 1.89833 1.90607 1.90961 1.86640 2.04054 2.13407 2.10822 1.95708 1.90734 1.91792 1.90114 1.91421 1.86370 2.02637 1.92175 1.84185 1.91719 1.90156 1.84506 1.96813 1.90492 1.89698 1.92750 1.89769 1.86556 1.92820 1.91707 1.92447 1.90982 1.92278 1.86030 1.92195 1.96147 1.93752 1.88256 1.88829 1.86935 2.18435 2.06951 2.02919 1.95961 1.92437 1.91622 1.91594 1.90191 1.84199 2.06624 2.16084 2.05610 2.07114 2.15555 2.05610 2.11904 2.08096 2.08293 2.11879 2.07921 2.08498 2.11218 2.09363 2.07724 2.11240 2.10087 2.06988 2.09699 2.09067 2.09548 2.09722 2.09059 2.09536 2.10307 2.08610 2.09401 2.10220 2.08714 2.09385 2.07895 2.10141 2.10282 2.07961 2.10163 2.10192 0.91926 -1.20691 3.04793 3.01296 0.88680 -1.14155 -1.17866 2.97836 0.95001 -0.79632 2.37376 -2.87493 0.29515 1.29869 -1.81442 -2.89332 1.24085 -0.78784 -0.81881 -2.96783 1.28666 1.29588 -0.85313 -2.88182 -0.96278 1.13643 -3.05357 -3.04432 -0.94511 1.14808 1.12174 -3.06223 -0.96904 0.96797 -1.14183 3.10171 -1.18859 2.98480 0.94516 3.00664 0.89684 -1.14280 -0.85111 -3.04306 1.25663 1.24589 -0.94606 -2.92955 -2.95470 1.13653 -0.84696 -1.16299 1.98249 3.04059 -0.09711 0.97160 -2.16610 3.03258 -0.13981 -1.21015 1.90064 0.93888 -2.23351 -1.07079 1.04258 3.07654 1.05261 -3.11721 -1.08325 3.09003 -1.07979 0.95417 0.81956 3.01382 -1.25587 -2.35008 -0.15582 1.85768 -0.00104 -3.12442 -3.11306 0.04675 1.05963 -1.04885 -3.09395 -3.08716 1.08754 -0.95756 -1.04544 3.12926 1.08416 -0.72151 -2.86385 1.39707 1.39129 -0.75105 -2.77332 -2.85210 1.28874 -0.73352 0.21955 2.36664 -1.90721 -2.93988 -0.79279 1.21655 3.13674 -0.02883 -0.00850 3.10911 3.14079 -0.01904 0.00306 3.12642 3.10227 -0.06115 -0.01029 3.10947 -3.10514 0.04557 0.00590 -3.12657 0.00664 3.13825 -3.11095 0.02066 0.00566 3.14044 -3.11403 0.02075 0.00425 -3.14059 -3.11927 0.01907 0.00311 -3.13704 3.13574 -0.00441 0.00086 3.13754 -3.13072 0.00595 0.00358 3.13817 -3.13118 0.00340 -0.00623 3.14029 3.13864 0.00197 -0.00791 3.14070 3.13224 -0.00234 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 0.00034 0.00034 0.00032 0.00041 0.00041 0.00039 0.00046 0.00046 0.00044 -0.00050 -0.00039 -0.00054 -0.00043 -0.00070 -0.00059 0.00060 0.00048 0.00053 0.00054 0.00042 0.00047 0.00066 0.00054 0.00059 -0.00022 -0.00023 -0.00023 -0.00001 -0.00002 -0.00002 -0.00019 -0.00019 -0.00019 -0.00018 -0.00015 -0.00012 -0.00021 -0.00018 -0.00016 -0.00024 -0.00021 -0.00019 0.00003 0.00002 0.00006 0.00013 0.00013 0.00016 0.00011 0.00010 0.00014 -0.00036 -0.00033 -0.00041 -0.00038 -0.00037 -0.00034 0.00059 0.00020 0.00054 0.00016 0.00051 0.00013 -0.00002 -0.00007 -0.00011 -0.00009 -0.00014 -0.00017 0.00005 -0.00001 -0.00004 0.00034 0.00033 0.00040 0.00023 0.00023 0.00029 -0.00010 -0.00009 0.00002 0.00002 -0.00014 -0.00012 -0.00014 -0.00004 -0.00003 -0.00005 -0.00008 -0.00007 -0.00009 -0.00039 -0.00044 -0.00046 -0.00036 -0.00042 -0.00043 -0.00041 -0.00046 -0.00048 0.00053 0.00058 0.00063 0.00052 0.00057 0.00062 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00009 -0.00011 0.00028 0.00025 0.00010 0.00006 -0.00028 -0.00033 0.00005 -0.00011 0.00005 -0.00011 -0.00010 -0.00010 -0.00008 -0.00008 0.00001 0.00001 -0.00003 -0.00004 0.00011 0.00004 0.00015 0.00008 -0.00004 0.00003 0.00012 0.00019 -0.00008 0.00005 -0.00008 0.00006 0.00001 -0.00006 0.00002 -0.00006 0.00008 -0.00006 0.00015 0.00001 2.95189 2.90493 2.94234 2.94840 2.95397 2.97649 2.93245 2.93404 2.91466 2.09348 2.09529 2.88443 2.57500 2.09131 2.09139 2.09091 2.09789 2.91814 2.09482 2.09679 2.92248 2.09204 2.09153 2.09233 2.08689 2.08645 2.86711 2.08240 2.09546 2.10173 2.68811 2.67751 2.68753 2.67908 2.66393 2.07279 2.66367 2.07246 2.67551 2.06441 2.67516 2.06756 2.67531 2.07147 2.67485 2.07137 2.66680 2.07199 2.66714 2.07180 2.07101 2.07084 1.89303 1.89993 1.91519 1.92407 1.91998 1.91145 1.86577 1.89673 1.96243 1.99112 1.86275 1.88676 1.97891 1.90107 1.89828 1.90614 1.90965 1.86646 2.04044 2.13414 2.10825 1.95712 1.90729 1.91797 1.90113 1.91420 1.86368 2.02635 1.92174 1.84177 1.91720 1.90165 1.84506 1.96820 1.90493 1.89693 1.92755 1.89762 1.86554 1.92820 1.91711 1.92450 1.90979 1.92277 1.86028 1.92193 1.96152 1.93751 1.88255 1.88831 1.86933 2.18432 2.06950 2.02923 1.95957 1.92441 1.91617 1.91598 1.90191 1.84201 2.06629 2.16080 2.05609 2.07117 2.15550 2.05611 2.11905 2.08098 2.08291 2.11878 2.07922 2.08497 2.11220 2.09363 2.07721 2.11240 2.10084 2.06991 2.09700 2.09065 2.09549 2.09722 2.09058 2.09537 2.10305 2.08611 2.09402 2.10219 2.08716 2.09384 2.07895 2.10142 2.10281 2.07962 2.10164 2.10191 0.91959 -1.20657 3.04825 3.01337 0.88721 -1.14116 -1.17821 2.97882 0.95045 -0.79682 2.37337 -2.87547 0.29472 1.29799 -1.81500 -2.89272 1.24134 -0.78731 -0.81828 -2.96741 1.28713 1.29654 -0.85259 -2.88124 -0.96301 1.13620 -3.05379 -3.04433 -0.94513 1.14807 1.12156 -3.06242 -0.96923 0.96779 -1.14198 3.10159 -1.18880 2.98462 0.94500 3.00640 0.89663 -1.14299 -0.85109 -3.04304 1.25669 1.24602 -0.94593 -2.92939 -2.95460 1.13664 -0.84682 -1.16335 1.98216 3.04018 -0.09750 0.97123 -2.16645 3.03317 -0.13961 -1.20961 1.90080 0.93939 -2.23338 -1.07081 1.04251 3.07643 1.05252 -3.11735 -1.08342 3.09008 -1.07979 0.95413 0.81990 3.01415 -1.25547 -2.34984 -0.15559 1.85797 -0.00114 -3.12451 -3.11305 0.04677 1.05949 -1.04897 -3.09410 -3.08720 1.08752 -0.95761 -1.04552 3.12920 1.08408 -0.72190 -2.86429 1.39661 1.39092 -0.75147 -2.77375 -2.85251 1.28828 -0.73400 0.22008 2.36723 -1.90658 -2.93936 -0.79221 1.21717 3.13675 -0.02883 -0.00852 3.10908 3.14075 -0.01904 0.00306 3.12645 3.10218 -0.06126 -0.01001 3.10973 -3.10504 0.04562 0.00562 -3.12690 0.00669 3.13814 -3.11090 0.02056 0.00556 3.14034 -3.11411 0.02067 0.00427 -3.14059 -3.11930 0.01903 0.00322 -3.13701 3.13590 -0.00433 0.00082 3.13757 -3.13061 0.00614 0.00350 3.13822 -3.13126 0.00346 -0.00621 3.14023 3.13866 0.00191 -0.00783 3.14064 3.13239 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003238 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.077805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 3 4 7 9 5 6 12 13 5 24 25 6 10 26 27 28 29 8 30 31 11 32 33 34 35 36 11 37 38 39 14 16 15 17 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 48 49 1.5621 1.5372 1.557 1.5602 1.5632 1.5751 1.5518 1.5526 1.5423 1.1078 1.1088 1.5264 1.3626 1.1067 1.1067 1.1065 1.1101 1.5442 1.1085 1.1096 1.5465 1.1071 1.1068 1.1072 1.1043 1.1041 1.5172 1.102 1.1089 1.1122 1.4225 1.4169 1.4222 1.4177 1.4097 1.0969 1.4095 1.0967 1.4158 1.0924 1.4156 1.0941 1.4157 1.0962 1.4155 1.0961 1.4112 1.0964 1.4114 1.0963 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 3 4 4 7 5 5 5 6 6 12 1 1 1 5 5 24 1 1 6 2 2 2 3 3 26 2 2 2 4 4 28 1 1 1 8 8 30 7 7 7 11 11 32 1 1 1 34 34 35 4 4 11 8 8 8 10 10 38 2 2 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 9 7 9 9 6 12 13 12 13 13 5 24 25 24 25 25 6 10 10 3 26 27 26 27 27 4 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 11 37 37 10 38 39 38 39 39 14 16 16 15 17 17 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49 108.4696 108.8551 109.7381 110.2355 110.0057 109.5139 106.9005 108.6694 112.4423 114.0834 106.7295 108.1028 113.3867 108.9262 108.766 109.21 109.4125 106.9366 116.9141 122.2731 120.7924 112.1327 109.2825 109.8889 108.9274 109.676 106.7819 116.1023 110.1079 105.5304 109.8466 108.9516 105.7139 112.7656 109.1439 108.6887 110.4375 108.7295 106.8887 110.478 109.84 110.2639 109.4249 110.1674 106.5871 110.1198 112.3839 111.012 107.8629 108.1909 107.1058 125.1543 118.574 116.2641 112.2773 110.2584 109.7915 109.7752 108.9715 105.5383 118.3868 123.8068 117.806 118.6675 123.5042 117.8059 121.4121 119.2305 119.3433 121.3978 119.1298 119.4607 121.0188 119.956 119.0171 121.0315 120.3711 118.5954 120.1488 119.7867 120.0621 120.1617 119.782 120.0552 120.4969 119.5246 119.9782 120.447 119.5843 119.9687 119.1151 120.4018 120.4825 119.153 120.4147 120.4311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 9 9 9 3 3 7 7 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 6 6 13 13 5 5 6 6 12 12 1 1 1 24 24 24 25 25 25 1 1 1 10 10 10 1 1 6 6 1 1 1 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 37 37 37 2 2 16 16 2 2 14 14 2 2 17 17 2 2 15 15 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 24 25 5 24 25 5 24 25 6 10 6 10 6 10 8 30 31 8 30 31 8 30 31 34 35 36 34 35 36 34 35 36 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 14 16 14 16 14 16 15 17 15 17 15 17 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 11 37 11 37 11 32 33 11 32 33 11 32 33 10 38 39 10 38 39 10 38 39 8 38 39 8 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19 52.6695 -69.1508 174.6333 172.6301 50.8098 -65.4061 -67.5324 170.6473 54.4314 -45.6259 136.0064 -164.7213 16.911 74.4093 -103.9584 -165.7748 71.0956 -45.1399 -46.9146 -170.0441 73.7204 74.2487 -48.8809 -165.1164 -55.1634 65.1128 -174.9564 -174.4267 -54.1506 65.7803 64.2712 -175.4527 -55.5218 55.4605 -65.4219 177.7151 -68.1012 171.0165 54.1534 172.2677 51.3854 -65.4777 -48.7652 -174.3547 71.9995 71.3845 -54.205 -167.8509 -169.292 65.1185 -48.5273 -66.6342 113.5886 174.2129 -5.5643 55.6688 -124.1084 173.754 -8.0105 -69.3367 108.8988 53.794 -127.9705 -61.3516 59.7355 176.2727 60.31 -178.6028 -62.0656 177.0456 -61.8672 54.67 46.9572 172.679 -71.9562 -134.6494 -8.9276 106.4372 -0.0597 -179.016 -178.3654 2.6784 60.7123 -60.0948 -177.2703 -176.8813 62.3116 -54.864 -59.8993 179.2936 62.118 -41.3394 -164.0865 80.0462 79.7148 -43.0322 -158.8995 -163.4135 73.8395 -42.0278 12.5793 135.5987 -109.2748 -168.4428 -45.4234 69.703 179.7221 -1.6518 -0.4871 178.1389 179.954 -1.0912 0.1756 179.1304 177.7471 -3.5036 -0.5896 178.1597 -177.9116 2.6108 0.3381 -179.1395 0.3802 179.8085 -178.2443 1.1839 0.3242 179.9342 -178.421 1.1889 0.2437 -179.9428 -178.7209 1.0926 0.1782 -179.7394 179.6649 -0.2527 0.0494 179.7675 -179.3773 0.3408 0.2053 179.8037 -179.4036 0.1948 -0.3568 179.9254 179.8306 0.1127 -0.4529 179.9487 179.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.24609999999984 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110777 0.000000 1.546498 2.595582 0.000000 1.522172 2.606733 2.509341 0.000000 2.579656 1.570079 1.534090 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-3.5494 5.3653 -1437.8288 -1126.5595 -659.1099 -0.9227 64.5655 -4.3037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.24609999999984 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119532 0.000000 1.562101 2.576626 0.000000 1.537244 2.631805 2.514909 0.000000 2.594544 1.563171 1.542347 2.951133 0.000000 2.610973 1.575112 2.939746 1.526378 2.521118 0.000000 1.556969 4.469865 2.536993 2.538299 3.934607 3.934115 0.000000 2.582501 5.379813 3.919883 2.918522 5.143369 4.436004 1.544172 0.000000 1.560228 3.869882 2.553562 2.537423 3.141397 3.249243 2.545852 3.195699 0.000000 2.541025 3.769166 3.687100 1.362626 4.276854 2.513182 2.845990 2.544119 3.481927 0.000000 3.057590 5.089535 4.346758 2.557209 5.312583 3.951649 2.539114 1.546514 3.922844 1.517192 0.000000 3.849833 1.551771 3.100081 3.307560 2.530702 2.623694 4.837884 5.780003 4.986445 4.131481 5.328180 0.000000 4.489265 1.552636 3.956613 3.917980 2.589833 2.509898 5.934774 6.768367 4.897690 4.979801 6.406150 2.513154 0.000000 4.947562 2.555452 3.852062 4.652097 3.119866 3.931449 5.883786 6.986315 6.018760 5.525444 6.648797 1.422488 3.001274 0.000000 5.501456 2.559660 5.130936 4.601683 3.904741 3.119454 6.866559 7.516502 6.006242 5.385454 6.882203 2.990099 1.422178 3.437140 0.000000 4.068504 2.619578 3.683109 3.269247 3.611506 2.996896 4.706889 5.401212 5.422191 3.628124 4.683204 1.416878 3.671428 2.431335 3.811746 0.000000 5.119064 2.617382 4.470564 4.858256 2.949348 3.550266 6.632279 7.560367 5.176153 6.044738 7.410952 3.695426 1.417711 3.867131 2.431780 4.979317 0.000000 5.965622 3.869973 4.880301 5.646416 4.414232 5.091842 6.658962 7.726573 7.187801 6.318385 7.307061 2.470009 4.324654 1.409688 4.494267 2.818616 5.207834 0.000000 6.779894 3.872586 6.399294 5.903722 5.057715 4.387093 8.197598 8.820502 7.108918 6.667407 8.179413 4.328685 2.469441 4.525662 1.409546 5.159347 2.818336 5.477560 0.000000 5.263187 3.914462 4.752953 4.575701 4.779125 4.411000 5.649224 6.331307 6.700798 4.747912 5.577547 2.465674 4.815424 2.810395 4.785492 1.415808 6.082715 2.437192 6.010496 0.000000 6.477701 3.913261 5.885568 6.111122 4.363487 4.707843 8.007165 8.863804 6.426680 7.216714 8.635604 4.845108 2.466394 4.860227 2.811261 6.077033 1.415626 6.076889 2.437609 7.090439 0.000000 6.107261 4.412686 5.271635 5.622772 5.114039 5.294021 6.562390 7.443603 7.492521 5.999385 6.847981 2.862136 5.090441 2.448693 5.084124 2.454378 6.188349 1.415702 6.160397 1.411212 7.101054 0.000000 7.207656 4.412830 6.725841 6.562892 5.251047 5.056242 8.709454 9.435013 7.298036 7.493161 8.982839 5.111239 2.861680 5.147757 2.448520 6.161811 2.453762 6.205170 1.415461 7.069865 1.411387 7.099484 0.000000 2.188620 2.814153 1.107832 2.817270 2.174979 3.309768 2.682623 4.059129 3.505176 3.748505 4.318214 2.736218 4.288994 3.402878 5.299266 3.063536 5.005838 4.182151 6.634310 3.915055 6.405126 4.408431 7.115853 0.000000 2.187223 3.530390 1.108778 3.473328 2.178301 3.962665 2.802059 4.291143 2.728878 4.594573 5.032804 4.055152 4.760617 4.572158 6.034708 4.696392 5.017754 5.542221 7.229826 5.651183 6.407163 6.028253 7.397086 1.781108 0.000000 2.827709 2.193335 2.170447 3.283919 1.106661 2.783585 4.279973 5.385255 2.777333 4.644367 5.674051 3.488318 2.763449 4.072739 4.149893 4.571597 2.694627 5.421974 5.125638 5.811231 4.038974 6.175037 5.088642 3.084453 2.511818 0.000000 3.542591 2.201223 2.180160 3.985395 1.106713 3.498153 4.714619 6.045238 4.091936 5.269307 6.260866 2.718168 2.883699 2.759285 4.185949 3.955614 3.003071 3.991172 5.223591 4.900535 4.332694 4.923834 5.291826 2.520921 2.476595 1.776727 0.000000 3.541308 2.214392 3.929168 2.168140 3.495320 1.106457 4.679794 4.946074 4.233701 2.608493 4.124747 2.840106 2.786058 4.167475 2.852892 2.886382 4.008338 5.176813 4.077991 4.212506 4.960917 5.203290 4.997037 4.105921 4.994434 3.814787 4.364613 0.000000 2.959800 2.156334 3.406335 2.159373 2.793966 1.110145 4.401544 4.826033 3.029279 3.138102 4.498346 3.520193 2.574397 4.687850 3.269741 4.074455 3.253604 5.954137 4.306567 5.485893 4.298628 6.295847 4.745565 4.044037 4.264541 2.601397 3.793409 1.766922 0.000000 2.187464 5.152098 2.856763 3.487957 4.311645 4.774931 1.108526 2.192883 2.682456 3.914969 3.506510 5.589494 6.570040 6.490926 7.631079 5.610212 7.087258 7.276409 8.926055 6.507412 8.470004 7.289787 9.305947 3.127850 2.672659 4.529556 4.968000 5.625560 5.108090 0.000000 2.182303 4.505304 2.634691 2.882598 4.076143 4.189445 1.109579 2.171628 3.489694 3.075528 2.763528 4.505770 6.046047 5.453685 6.901364 4.192785 6.865136 6.028636 8.283519 4.919874 8.258054 5.798882 8.893158 2.303673 2.976113 4.672848 4.702200 4.828096 4.878906 1.781757 0.000000 2.831482 5.694773 4.312937 3.214731 5.397270 4.621053 2.184137 1.107067 2.867166 2.955844 2.180845 6.348497 6.953440 7.584663 7.739343 6.122074 7.612068 8.457528 8.962264 7.177427 8.858458 8.283534 9.475068 4.699945 4.599491 5.414045 6.364688 5.176401 4.757390 2.545652 3.091615 0.000000 3.538068 6.360603 4.714678 3.967308 6.058251 5.493212 2.189357 1.106784 4.136515 3.480301 2.190186 6.619503 7.795000 7.761724 8.538823 6.132691 8.595787 8.379290 9.865440 6.899205 9.920784 7.996466 10.501927 4.719147 4.946823 6.348443 6.882566 5.967035 5.926642 2.504576 2.525366 1.774863 0.000000 2.201973 4.535846 2.755088 3.498969 3.469721 4.197365 2.822629 3.676265 1.107208 4.445275 4.692360 5.588234 5.546851 6.450220 6.773952 6.115646 5.639965 7.592742 7.847317 7.316309 6.895077 7.984796 7.906961 3.729918 2.463615 3.045334 4.215467 5.235363 3.988957 2.506949 3.739213 3.348496 4.428063 0.000000 2.228478 3.493657 2.869241 2.772179 2.872289 2.935548 3.526785 4.149501 1.104325 3.866021 4.621138 4.844166 4.219423 5.830080 5.343492 5.480913 4.327699 7.113198 6.318382 6.834530 5.489236 7.557166 6.387247 3.904320 3.145275 2.205768 3.831134 3.926843 2.394722 3.741955 4.367513 3.785881 5.152899 1.787611 0.000000 2.211047 4.669587 3.523062 2.843907 4.161211 3.732500 2.763161 2.845902 1.104108 3.402537 3.597540 5.765034 5.658303 6.909126 6.630714 6.019407 5.998602 8.044895 7.706172 7.298956 7.174108 8.223570 7.953142 4.357843 3.733159 3.792446 5.157348 4.552279 3.440553 2.933215 3.827201 2.179708 3.759834 1.791156 1.776475 0.000000 3.533840 4.020188 4.530849 2.123072 4.865218 2.693588 3.936946 3.536850 4.396124 1.101960 2.235137 4.271398 5.014601 5.681704 5.123648 3.615612 6.191139 6.405636 6.332531 4.668032 7.230213 5.986884 7.298184 4.524739 5.519458 5.245189 5.829948 2.314999 3.322192 5.014269 4.062318 3.889915 4.388528 5.419642 4.594227 4.282469 0.000000 3.954549 5.904930 5.345514 3.340231 6.219147 4.598668 3.489051 2.192914 4.541870 2.160986 1.108871 6.228260 7.100551 7.592072 7.467661 5.549658 8.095409 8.262943 8.690353 6.435580 9.242412 7.759940 9.515056 5.396079 6.017259 6.473428 7.217260 4.625614 4.998543 4.347858 3.825623 2.422429 2.627827 5.349065 5.175106 3.979558 2.506440 0.000000 3.685858 5.467326 4.718352 3.195993 5.753221 4.514944 2.955059 2.189394 4.793313 2.153130 1.112185 5.388811 6.844861 6.631016 7.239284 4.511356 7.949587 7.082394 8.577917 5.149574 9.191869 6.438731 9.477805 4.423692 5.412946 6.285957 6.594356 4.581888 5.241138 3.911303 2.753694 3.077952 2.422978 5.482669 5.516634 4.598344 2.638462 1.768416 0.000000 5.266322 2.726757 4.038193 5.133194 3.006333 4.271809 6.344775 7.536741 6.114439 6.170801 7.336487 2.179550 2.781578 1.096868 3.416034 3.427008 3.259757 2.169282 4.300052 3.906942 4.174544 3.437867 4.632575 3.820699 4.598926 3.783484 2.371580 4.638863 4.812989 6.833065 6.038933 8.029949 8.355829 6.446193 5.789992 7.080993 6.383309 8.275059 7.435144 0.000000 5.491893 2.731868 5.240019 4.395527 4.255267 3.048267 6.709143 7.241560 6.209089 4.948523 6.425188 2.744990 2.178035 3.375548 1.096700 3.173024 3.426709 4.218622 2.170288 4.054362 3.907683 4.516609 3.438333 5.231393 6.244029 4.685635 4.617134 2.473668 3.478599 7.580081 6.636016 7.566629 8.217560 7.053802 5.695803 6.754016 4.536681 6.984547 6.662546 3.687534 0.000000 3.670328 2.846571 3.726259 2.606719 3.861725 2.608054 4.215684 4.642199 5.012511 2.660705 3.736400 2.178701 3.989990 3.428712 4.101098 1.092433 5.330061 3.910784 5.464976 2.167583 6.443732 3.435051 6.509353 3.238728 4.793776 4.692533 4.460889 2.359893 3.706218 5.230320 3.805304 5.341610 5.396810 5.821756 5.146436 5.435636 2.557990 4.528288 3.601252 4.340255 3.393910 0.000000 4.806479 2.850046 4.044235 4.879682 2.563234 3.810832 6.295244 7.339593 4.702214 6.173825 7.416467 4.018253 2.185279 4.149306 3.433324 5.350288 1.094100 5.516529 3.912126 6.473104 2.164178 6.552638 3.433273 4.715662 4.377087 2.067941 2.512125 4.512048 3.458061 6.591583 6.592329 7.346164 8.340921 4.977613 3.870317 5.610601 6.503373 8.150330 7.995811 3.452437 4.344701 5.694655 0.000000 6.874496 4.728931 5.663233 6.662179 5.121022 6.061934 7.568010 8.711022 8.034840 7.389716 8.362861 3.457622 4.992758 2.173500 5.156678 3.914728 5.673762 1.096174 5.956091 3.433596 6.407750 2.181875 6.545145 4.993534 6.193071 6.075512 4.502749 6.181591 6.854616 8.099573 6.925964 9.437164 9.339597 8.352441 7.924671 8.946225 7.495281 9.335770 8.129505 2.491829 5.001299 5.006946 5.941588 0.000000 7.606880 4.732647 7.301463 6.591208 6.031565 5.105586 8.967136 9.487261 8.001019 7.192385 8.702717 4.991280 3.457019 5.179319 2.173279 5.612631 3.914405 5.940434 1.096122 6.318952 3.433820 6.477222 2.181541 7.454351 8.186243 6.158336 6.214507 4.591649 5.089858 9.762595 9.007238 9.655447 10.516654 8.797917 7.241018 8.528451 6.707442 9.142594 9.042543 5.075781 2.493458 5.882853 5.008217 6.396339 0.000000 5.758504 4.793763 5.463230 4.985618 5.673143 5.021427 5.921571 6.392476 7.242982 4.859148 5.493639 3.452208 5.739550 3.906799 5.607747 2.176397 7.058138 3.434024 6.815010 1.096446 8.055082 2.177157 7.959602 4.587045 6.362061 6.684804 5.887830 4.699618 6.118872 6.829202 5.125782 7.302690 6.844767 7.896955 7.472869 7.719472 4.677378 6.264726 4.889620 5.003322 4.757088 2.486108 7.466585 4.344823 7.018219 0.000000 7.121895 4.791979 6.485628 6.919695 4.972281 5.591435 8.654853 9.558630 6.895860 8.082022 9.455352 5.775779 3.453280 5.694540 3.907557 7.062744 2.176798 6.902093 3.434105 8.071578 1.096348 8.012183 2.177130 7.088210 6.857115 4.491644 4.842422 5.941789 5.077532 9.009182 8.965398 9.482788 10.608771 7.237301 5.914259 7.656156 8.166077 10.061030 10.060221 4.886088 5.003927 7.441943 2.480571 7.132730 4.344573 9.062308 0.000000 7.088283 5.508494 6.252385 6.623258 6.168991 6.360616 7.411559 8.256269 8.511851 6.897175 7.636291 3.958063 6.144419 3.443435 6.054532 3.449255 7.215962 2.185310 7.045697 2.182123 8.067445 1.095927 8.002227 5.324456 6.949922 7.239733 5.919580 6.219745 7.376007 8.115824 6.562609 9.153873 8.716944 8.975177 8.621625 9.226758 6.849189 8.529402 7.109444 4.343643 5.446015 4.339799 7.585334 2.519432 7.267204 2.515016 8.963445 0.000000 8.274259 5.508523 7.803794 7.617544 6.316466 6.105984 9.785286 10.483615 8.295018 8.514406 10.010961 6.168283 3.957515 6.126401 3.443231 7.189263 3.448354 7.100865 2.185156 8.036417 2.181657 8.007425 1.095836 8.204626 8.445304 6.100738 6.314610 5.991843 5.739838 10.371539 9.985656 10.487191 11.558435 8.888912 7.344228 8.919171 8.268961 10.499752 10.518089 5.572177 4.344415 7.539417 4.336436 7.350608 2.519214 8.907515 2.514089 8.856531 0.000000 0.3718532 0.2025154 0.1605561 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= 273 273 273 273 273 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 16375 LenP2D= 52147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -890.340505371093 -890.492170476220 -0.151665105127 -890.770576025967 -0.278405549747 -890.770168817169 0.000407208799 -890.780730898493 -0.010562081325 -890.781536891807 -0.000805993314 -890.781565715319 -0.000028823511 -890.781580723686 -0.000015008367 -890.781975166912 -0.000394443226 -890.781976026349 -0.000000859437 -890.781975828047 0.000000198302 -890.781976273323 -0.000000445275 -890.781976292480 -0.000000019157 -890.781976293386 -0.000000000906 -890.781976293585 -0.000000000199 -890.781976293644 -0.000000000059 -890.781976294 16 8.870084348061e+02 -5.926673108342e+03 2.219146036922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36857069e-01 8.07440716e-02 -1.00457125e-01 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007791162 -0.001429934 -0.006642034 -0.000401542 0.008887840 -0.003306009 -0.005557534 -0.002927080 0.002372359 -0.007852978 -0.002545686 -0.004589376 -0.000793534 -0.003196956 0.001503517 0.002076297 -0.004960230 -0.000765027 -0.001709857 0.000462513 0.003331410 0.002879707 0.001578792 -0.001358564 -0.000712261 0.003332093 -0.000155445 0.006313956 0.001900589 0.003242581 0.001651376 0.000745348 0.002739010 0.010601574 0.036641583 0.006886631 0.034236203 -0.007033227 -0.015377108 -0.005705439 -0.003046070 -0.009527945 -0.003649935 -0.003231930 0.010978484 0.000284546 -0.011932309 0.010613824 -0.009022555 0.007310936 -0.008152260 -0.006121437 -0.003609881 -0.007555220 -0.003124509 -0.003245120 0.009362404 0.002362429 -0.008192732 0.004202781 -0.007272082 0.005404471 -0.004018342 0.001636265 -0.015029001 0.000485704 -0.013584424 0.005577015 0.001247251 0.002228606 -0.006772277 0.002181997 0.002792706 0.003803345 -0.005489568 -0.003858941 0.006581892 0.002844318 -0.005442634 -0.003050138 -0.003297319 -0.000476461 -0.003393787 0.004633869 -0.006598917 0.005417306 -0.004063067 0.000454238 0.003892666 -0.006670286 -0.003614713 -0.006474678 -0.000913849 0.000639862 0.007112542 0.001066267 0.006752934 -0.002245056 -0.001405919 0.002466915 0.000613305 -0.006876003 -0.006484941 0.002621881 0.000748468 0.003818045 0.000884761 0.004614711 -0.005187896 -0.002220027 0.007812181 0.004177735 0.000221447 0.007917465 0.003174044 -0.009284550 0.001724596 -0.003448495 0.005831963 -0.002540395 0.004943705 -0.004854118 0.002208772 0.005491838 0.010440805 0.001334059 0.007501883 -0.000949872 -0.003848827 -0.004160704 -0.003266149 -0.004249992 -0.003134990 -0.001814042 0.005763340 0.003838179 -0.003572814 0.004436324 -0.003406413 0.003963515 -0.004576216 -0.000219252 -0.007099094 -0.000215433 -0.006571760 0.002150147 0.001341880 0.036641583 0.006703884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.795480643686 -890.795502991167 -0.000022347481 -890.795503006737 -0.000000015570 -890.795503100588 -0.000000093851 -890.795503108672 -0.000000008084 -890.795503110467 -0.000000001795 -890.795503110506 -0.000000000039 -890.795503110485 0.000000000021 -890.795503110 8 8.858556664282e+02 -5.887272672222e+03 2.200078710044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.920734 -9.909350 -9.907185 -9.907068 -9.901664 -9.900733 -9.900419 -9.899287 -9.899087 -9.898804 -9.898692 -9.896172 -9.895002 -9.894888 -9.893418 -9.892829 -9.891162 -9.889625 -9.886780 -9.885911 -9.884434 -9.883447 -9.878468 -0.788212 -0.766464 -0.763927 -0.730438 -0.700081 -0.681527 -0.669489 -0.665465 -0.664182 -0.653822 -0.629663 -0.607770 -0.570754 -0.559271 -0.536726 -0.535788 -0.530567 -0.521431 -0.513146 -0.485226 -0.462352 -0.446767 -0.434371 -0.421693 -0.409577 -0.408077 -0.403118 -0.394399 -0.391608 -0.389217 -0.377007 -0.370291 -0.367854 -0.365362 -0.362835 -0.360233 -0.344618 -0.336209 -0.332093 -0.326092 -0.323329 -0.319087 -0.315770 -0.310473 -0.303856 -0.299736 -0.297783 -0.289439 -0.285912 -0.283717 -0.272159 -0.268565 -0.250343 -0.247366 -0.222073 -0.220357 -0.218814 -0.205796 -0.192462 -0.036182 -0.034322 -0.033402 -0.023277 -0.006413 0.074266 0.084786 0.095240 0.098180 0.098792 0.100814 0.107810 0.110356 0.116842 0.118032 0.123379 0.127420 0.129831 0.136181 0.139386 0.141055 0.143004 0.145002 0.147945 0.151716 0.153186 0.160833 0.166202 0.170056 0.177972 0.182722 0.186041 0.187817 0.192898 0.196804 0.201288 0.208503 0.213600 0.215148 0.219177 0.222405 0.223522 0.234674 0.237387 0.244924 0.246120 0.254261 0.257707 0.260216 0.261887 0.269517 0.276922 0.279828 0.284219 0.289498 0.295307 0.300811 0.305405 0.311461 0.318558 0.323469 0.334530 0.337502 0.341622 0.350667 0.355112 0.357577 0.359725 0.365626 0.371558 0.375792 0.377990 0.383706 0.387403 0.389017 0.396867 0.401967 0.408178 0.411138 0.414108 0.418962 0.424257 0.430471 0.431190 0.435008 0.442400 0.444380 0.449394 0.460790 0.466494 0.474097 0.483298 0.483923 0.488161 0.492251 0.508887 0.513227 0.519012 0.528091 0.533028 0.544497 0.545934 0.574529 0.586558 0.590987 0.596842 0.608641 0.616024 0.619586 0.626913 0.632480 0.634937 0.640080 0.652310 0.656335 0.662247 0.680344 0.690244 0.696231 0.705426 0.725143 0.736134 0.743482 0.774060 0.791806 0.798622 0.866878 0.887397 0.899294 0.902022 0.914819 0.922908 0.927657 0.939487 0.953078 0.961815 0.966894 0.974836 0.985066 0.994836 1.002177 1.011743 1.028866 1.038922 1.053865 1.058547 1.076553 1.083387 1.092063 1.106240 1.114559 1.130907 1.143256 1.146290 1.157800 1.170791 1.173474 1.197734 1.203086 1.217898 1.227892 1.230667 1.274344 1.279395 1.320498 1.329305 1.334843 1.348367 1.374296 1.397150 1.440858 1.467950 1.474835 1.506239 1.536509 1.563630 1.581761 22.316813 22.400129 22.456777 22.563514 22.565999 22.574539 22.581313 22.592696 22.607055 22.638730 22.656651 22.660853 22.681326 22.687617 22.694779 22.700628 22.708171 22.723989 22.759522 22.781005 22.784997 22.797012 22.801989 15.957904 15.954476 15.958786 15.954666 15.955437 15.955423 15.956208 15.955446 15.955382 15.956353 15.954340 15.954085 15.954810 15.954135 15.953722 15.955382 15.957762 15.956174 15.958066 15.955205 15.956465 15.957122 15.956080 1.376041 1.437226 1.437150 1.407338 1.413508 1.470475 1.583068 1.610964 1.619110 1.511275 1.514011 1.376879 1.456098 1.374613 1.461454 1.451973 1.466153 1.389281 1.369171 1.289247 0.974935 1.132984 1.118762 0.992207 1.122377 1.287348 1.158023 1.190619 1.268406 1.304514 1.149248 1.143958 1.176251 1.144717 1.163648 1.142792 1.149018 1.234188 1.156790 1.240684 1.154897 1.059770 1.200424 1.047643 1.231392 1.312465 1.324780 1.244342 1.361127 1.366371 1.327663 1.246222 1.383811 1.445429 1.172888 1.149352 1.154793 1.232647 1.261885 1.405176 1.361777 1.382138 1.450056 1.421745 1.110757 1.122401 1.382843 1.571324 1.140403 1.230607 1.172130 1.168561 1.163119 1.082436 1.143525 1.221900 1.196521 1.146979 1.152833 1.153503 1.155412 1.218354 1.108249 1.065707 1.114989 1.180541 1.258864 1.348016 1.345560 1.414360 1.318408 1.358091 1.476853 1.230200 1.192727 1.314383 1.235811 1.081243 1.312147 1.390212 1.421477 1.212734 1.325585 1.353018 1.284572 1.287420 1.330278 1.296613 1.323259 1.234000 1.422765 1.317450 1.408626 1.451518 1.435448 1.445844 1.481190 1.408148 1.505851 1.591494 1.620056 1.585805 1.709891 1.549474 1.649224 1.628812 1.685012 1.772402 1.714490 1.654772 1.539474 1.820517 1.763235 1.783544 1.700867 2.085555 2.088037 2.283426 1.846942 2.133764 1.825428 1.976116 2.005176 2.107581 1.780109 2.103496 1.894344 1.897281 2.251663 2.005483 1.869145 2.058897 2.082775 2.059122 2.084709 2.083640 2.135690 1.978706 2.381371 2.108614 2.142752 1.908965 2.023658 1.919337 1.930712 2.628227 2.548813 1.917210 2.178631 2.995688 2.215351 2.238935 2.279899 1.927194 2.219902 2.207400 1.994981 2.036440 2.199483 2.718179 2.738110 2.289420 1.961415 2.297023 2.242712 2.485048 2.821691 2.439728 2.959036 2.832638 2.899667 2.887205 2.815762 2.943635 2.865915 2.837869 2.843164 2.901928 2.912533 2.862814 3.071890 3.104071 3.024894 3.063370 3.077528 3.004458 2.614275 2.817608 2.846661 2.688130 2.700725 2.641901 2.680447 2.725498 2.636999 2.724279 2.705815 2.751728 2.732094 2.799717 2.620054 2.718931 2.807454 2.750996 2.950588 2.810583 2.818837 2.867389 3.283821 2.884763 2.881592 2.885771 2.955098 3.156875 3.099468 3.220743 57.408972 57.405442 57.411287 57.411267 57.406388 57.406469 57.409432 57.411100 57.403689 57.393621 57.403165 57.396742 57.394907 57.392650 57.396546 57.387301 57.397437 57.398843 57.398673 57.393194 57.402032 57.386242 57.387212 8.858556664282D+02 PT5610.300S 2017-07-17T18:21:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.271276 0.168984 -0.524909 0.529448 -0.552503 -0.805931 -0.474394 -0.466761 -0.806882 -0.494995 -0.434542 0.418526 0.439451 -0.412476 -0.383767 -0.394235 -0.421175 -0.254712 -0.262937 -0.276148 -0.269246 -0.253742 -0.246307 0.234060 0.206406 0.205903 0.221718 0.242233 0.245536 0.204380 0.208602 0.212948 0.210217 0.219061 0.222047 0.232339 0.220919 0.213298 0.213885 0.247730 0.245696 0.266916 0.262046 0.228227 0.228548 0.228667 0.227432 0.229090 0.230072 0.00000 -9.90073 -9.90042 -9.89929 -9.89909 -9.89880 -9.89869 -9.89617 -9.89500 -9.89489 -9.89342 -9.89283 -9.89116 -9.88962 -9.88678 -9.88591 -9.88443 -9.88345 -9.87847 -0.78821 -0.76646 -0.76393 -0.73044 -0.70008 -0.68153 -0.66949 -0.66547 -0.66418 -0.65382 -0.62966 -0.60777 -0.57075 -0.55927 -0.53673 -0.53579 -0.53057 -0.52143 -0.51315 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 C 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 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.17436 0.81385 0.71934 0.56790 0.86774 0.84924 0.85921 -0.05168 -0.06001 0.00616 1.17435 0.81371 0.71536 0.63003 0.85694 0.85282 0.86849 -0.03303 -0.02488 -0.00629 1.17429 0.81406 0.71855 0.68131 0.85664 0.91318 0.88715 0.06729 0.21257 0.18054 1.17443 0.81385 0.74908 0.41009 0.88851 0.77345 0.89868 -0.12606 0.14890 -0.24568 1.17427 0.81407 0.71740 0.69134 0.87869 0.91397 0.86970 0.13516 0.18421 0.14873 1.17427 0.81397 0.71590 0.74579 0.86597 0.91187 0.89234 0.10788 0.31097 0.23085 1.17430 0.81414 0.72113 0.65647 0.86269 0.90668 0.88612 0.09566 0.19107 0.14912 1.17429 0.81423 0.72103 0.63775 0.89502 0.90887 0.85322 0.18188 0.20110 0.06383 1.17426 0.81422 0.72341 0.72057 0.92262 0.86329 0.91624 0.25252 0.15129 0.24885 1.17440 0.81403 0.73993 0.60966 0.89418 0.78905 0.91320 0.10579 0.26949 0.16251 1.17427 0.81423 0.72310 0.64306 0.87130 0.90711 0.89142 0.09175 0.18820 0.12865 1.17442 0.81383 0.75072 0.45884 0.83909 0.89381 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0.51104 0.25042 0.51464 0.28772 0.51348 0.28578 0.51559 0.28000 0.51495 0.27898 0.51144 0.27353 0.51382 0.26612 0.51257 0.26140 0.51660 0.26994 0.51255 0.27588 0.51036 0.28031 0.51680 0.24172 0.51628 0.23986 0.51765 0.21732 0.51962 0.23777 0.51665 0.26075 0.51653 0.26018 0.51669 0.26179 0.51665 0.26199 0.51623 0.25838 0.51614 0.25748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.253898 0.152503 -0.505594 0.514759 -0.527551 -0.769805 -0.457404 -0.451227 -0.787274 -0.472243 -0.433090 0.394337 0.417182 -0.388343 -0.361486 -0.418885 -0.427420 -0.249341 -0.256669 -0.253354 -0.249833 -0.249667 -0.246653 0.229410 0.202691 0.197893 0.225827 0.240927 0.238536 0.197641 0.200738 0.204405 0.206077 0.215034 0.220060 0.226036 0.213469 0.211568 0.209331 0.241480 0.243864 0.265029 0.242606 0.222597 0.223284 0.221519 0.221367 0.225391 0.226380 0.00000 2.50153669e-01 9.28798893e-02 -9.81460471e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6358 0.2361 -0.2495 0.7227 -131.8637 -134.8189 -133.3739 -1.8622 1.9156 -4.2181 1.4885 -1.4667 -0.0217 -1.8622 1.9156 -4.2181 -44.2765 -48.2230 10.3976 -19.9600 13.1345 11.9195 -17.9739 -4.7806 -8.5188 -5.8096 -5824.7033 -2774.2442 -1156.1667 -198.0409 -69.4461 -54.3414 -13.2752 -17.9949 -13.0688 -1459.5311 -1148.0830 -692.2961 -1.9479 65.3126 -13.5376 0 -890.7955031 9.248E-9 7.266E-6 1.1066266,-1.0904789,-0.0161476,-1.3844884,1.4241728,-3.1360261 C01 [X(C23H26)] 0.2501537 0.0928799 -0.098146 @ -0.000009045 0.000001584 0.000005450 0.000014215 0.000016429 0.000004145 0.000007358 -0.000003040 -0.000004418 -0.000003630 -0.000025571 -0.000022162 -0.000006412 0.000003098 0.000009037 0.000000382 0.000002110 -0.000007059 0.000013270 -0.000002985 -0.000012785 0.000010095 -0.000001005 0.000012243 -0.000007297 -0.000004934 -0.000000414 -0.000008060 -0.000010331 0.000013286 0.000007959 0.000010405 0.000013381 -0.000003064 -0.000008973 -0.000003862 -0.000016223 -0.000026457 -0.000013395 -0.000000099 -0.000000383 0.000010480 0.000010227 0.000010024 0.000000828 -0.000004655 0.000011086 -0.000006020 0.000007111 0.000005280 -0.000000744 0.000002390 0.000002878 -0.000008508 -0.000004198 0.000002694 -0.000002232 0.000002857 -0.000008619 0.000004380 -0.000002788 0.000001463 -0.000007648 0.000000383 -0.000001093 0.000010450 0.000000062 0.000000155 -0.000011903 0.000003812 0.000004310 0.000008621 0.000008003 -0.000000643 0.000009131 0.000001742 0.000004740 0.000000649 0.000008041 0.000004087 -0.000006273 -0.000006325 0.000001338 0.000000459 -0.000014126 0.000002753 -0.000006761 0.000000464 -0.000005417 0.000005525 0.000001805 0.000001829 0.000005908 0.000000327 -0.000008593 0.000007374 0.000000299 0.000002739 0.000011604 0.000001981 -0.000003960 -0.000001693 -0.000002098 0.000002995 -0.000002055 -0.000006682 -0.000004924 -0.000001620 -0.000002977 0.000010511 0.000001241 -0.000000536 -0.000006364 0.000005385 -0.000007800 0.000001290 -0.000003908 -0.000000271 -0.000003089 -0.000003258 -0.000002056 0.000006947 -0.000000539 -0.000000534 0.000001809 0.000003999 0.000009641 0.000002190 -0.000001336 0.000000131 0.000003324 0.000003677 -0.000000889 0.000003037 -0.000009080 -0.000006526 0.000001956 0.000004055 0.000001911 -0.000001177 -0.000006365 0.000001835 0.000000054 0.000002463 -0.000000012 0.000004444 -0.000009736 276.24609999999984 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000142719 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.24609999999984 0 1 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15417.inp" -scrdir="/scratch/" chk=000142719-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 000142719 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000171 0.000047 0.052484 0.016065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.925356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.5427725715 282 656 282 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.24609999999984 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119532 0.000000 1.562100 2.576626 0.000000 1.537244 2.631805 2.514908 0.000000 2.594544 1.563171 1.542346 2.951132 0.000000 2.610973 1.575112 2.939746 1.526378 2.521118 0.000000 1.556970 4.469865 2.536993 2.538299 3.934607 3.934115 0.000000 2.582501 5.379813 3.919882 2.918522 5.143369 4.436004 1.544171 0.000000 1.560227 3.869882 2.553562 2.537423 3.141398 3.249244 2.545852 3.195699 0.000000 2.541026 3.769166 3.687100 1.362627 4.276855 2.513182 2.845991 2.544119 3.481927 0.000000 3.057591 5.089535 4.346758 2.557210 5.312583 3.951649 2.539114 1.546514 3.922844 1.517192 0.000000 3.849833 1.551771 3.100080 3.307559 2.530701 2.623694 4.837884 5.780003 4.986445 4.131482 5.328180 0.000000 4.489265 1.552636 3.956612 3.917980 2.589833 2.509898 5.934774 6.768367 4.897690 4.979801 6.406151 2.513154 0.000000 4.947562 2.555452 3.852062 4.652096 3.119866 3.931449 5.883787 6.986315 6.018761 5.525445 6.648797 1.422488 3.001274 0.000000 5.501456 2.559659 5.130936 4.601683 3.904741 3.119454 6.866560 7.516502 6.006243 5.385454 6.882203 2.990099 1.422178 3.437140 0.000000 4.068504 2.619578 3.683108 3.269246 3.611505 2.996895 4.706889 5.401212 5.422191 3.628124 4.683205 1.416878 3.671428 2.431335 3.811745 0.000000 5.119064 2.617381 4.470564 4.858255 2.949348 3.550266 6.632279 7.560367 5.176153 6.044738 7.410952 3.695425 1.417711 3.867131 2.431779 4.979317 0.000000 5.965623 3.869973 4.880302 5.646415 4.414232 5.091842 6.658963 7.726573 7.187801 6.318385 7.307061 2.470008 4.324654 1.409687 4.494267 2.818616 5.207834 0.000000 6.779894 3.872586 6.399293 5.903722 5.057715 4.387093 8.197598 8.820502 7.108918 6.667407 8.179413 4.328685 2.469441 4.525662 1.409545 5.159347 2.818337 5.477559 0.000000 5.263188 3.914461 4.752953 4.575700 4.779124 4.411000 5.649225 6.331307 6.700798 4.747912 5.577547 2.465673 4.815424 2.810394 4.785492 1.415808 6.082714 2.437192 6.010496 0.000000 6.477701 3.913261 5.885568 6.111122 4.363488 4.707843 8.007165 8.863804 6.426681 7.216715 8.635605 4.845109 2.466395 4.860228 2.811261 6.077033 1.415627 6.076889 2.437610 7.090439 0.000000 6.107262 4.412686 5.271635 5.622772 5.114039 5.294021 6.562391 7.443603 7.492522 5.999386 6.847981 2.862137 5.090441 2.448693 5.084125 2.454379 6.188350 1.415702 6.160398 1.411212 7.101055 0.000000 7.207656 4.412830 6.725841 6.562892 5.251047 5.056243 8.709455 9.435013 7.298037 7.493161 8.982839 5.111239 2.861680 5.147758 2.448520 6.161811 2.453762 6.205169 1.415461 7.069865 1.411388 7.099485 0.000000 2.188620 2.814153 1.107833 2.817270 2.174979 3.309768 2.682623 4.059128 3.505176 3.748505 4.318214 2.736218 4.288995 3.402878 5.299266 3.063536 5.005838 4.182151 6.634310 3.915055 6.405126 4.408431 7.115853 0.000000 2.187223 3.530390 1.108778 3.473328 2.178302 3.962665 2.802059 4.291143 2.728879 4.594574 5.032804 4.055151 4.760617 4.572158 6.034708 4.696392 5.017754 5.542221 7.229826 5.651183 6.407163 6.028253 7.397087 1.781108 0.000000 2.827709 2.193335 2.170447 3.283919 1.106662 2.783586 4.279974 5.385255 2.777334 4.644368 5.674052 3.488318 2.763449 4.072739 4.149893 4.571597 2.694626 5.421974 5.125638 5.811231 4.038974 6.175037 5.088642 3.084453 2.511818 0.000000 3.542591 2.201224 2.180160 3.985395 1.106713 3.498153 4.714619 6.045238 4.091936 5.269308 6.260866 2.718168 2.883700 2.759285 4.185949 3.955613 3.003072 3.991172 5.223592 4.900535 4.332694 4.923834 5.291827 2.520921 2.476595 1.776727 0.000000 3.541308 2.214392 3.929168 2.168140 3.495319 1.106456 4.679794 4.946074 4.233701 2.608494 4.124747 2.840106 2.786058 4.167476 2.852892 2.886382 4.008337 5.176812 4.077990 4.212506 4.960917 5.203290 4.997036 4.105921 4.994434 3.814787 4.364612 0.000000 2.959799 2.156334 3.406335 2.159373 2.793966 1.110145 4.401544 4.826033 3.029279 3.138103 4.498347 3.520193 2.574397 4.687851 3.269741 4.074455 3.253603 5.954137 4.306567 5.485893 4.298628 6.295848 4.745565 4.044038 4.264541 2.601397 3.793409 1.766922 0.000000 2.187464 5.152099 2.856763 3.487957 4.311645 4.774931 1.108525 2.192882 2.682456 3.914969 3.506510 5.589494 6.570040 6.490926 7.631079 5.610212 7.087258 7.276410 8.926055 6.507412 8.470004 7.289787 9.305947 3.127850 2.672659 4.529557 4.968000 5.625560 5.108090 0.000000 2.182304 4.505305 2.634691 2.882598 4.076143 4.189445 1.109579 2.171628 3.489695 3.075528 2.763529 4.505770 6.046047 5.453685 6.901365 4.192786 6.865136 6.028637 8.283519 4.919874 8.258055 5.798882 8.893159 2.303673 2.976114 4.672849 4.702200 4.828097 4.878907 1.781756 0.000000 2.831482 5.694773 4.312936 3.214731 5.397270 4.621052 2.184137 1.107067 2.867165 2.955844 2.180846 6.348497 6.953439 7.584662 7.739343 6.122074 7.612067 8.457528 8.962264 7.177427 8.858458 8.283534 9.475068 4.699944 4.599491 5.414046 6.364688 5.176402 4.757389 2.545652 3.091616 0.000000 3.538068 6.360603 4.714678 3.967308 6.058251 5.493212 2.189357 1.106784 4.136515 3.480301 2.190185 6.619503 7.795000 7.761724 8.538823 6.132691 8.595787 8.379290 9.865439 6.899204 9.920784 7.996465 10.501927 4.719147 4.946823 6.348444 6.882566 5.967035 5.926642 2.504576 2.525366 1.774863 0.000000 2.201972 4.535847 2.755087 3.498968 3.469721 4.197365 2.822628 3.676265 1.107209 4.445276 4.692360 5.588234 5.546851 6.450220 6.773953 6.115646 5.639965 7.592742 7.847317 7.316308 6.895077 7.984796 7.906962 3.729917 2.463615 3.045335 4.215467 5.235363 3.988957 2.506949 3.739213 3.348496 4.428063 0.000000 2.228478 3.493657 2.869241 2.772179 2.872290 2.935548 3.526786 4.149501 1.104325 3.866022 4.621139 4.844166 4.219423 5.830081 5.343493 5.480913 4.327699 7.113199 6.318381 6.834530 5.489236 7.557166 6.387247 3.904321 3.145275 2.205769 3.831134 3.926843 2.394722 3.741956 4.367514 3.785881 5.152900 1.787612 0.000000 2.211046 4.669587 3.523061 2.843907 4.161210 3.732500 2.763160 2.845901 1.104107 3.402537 3.597541 5.765033 5.658303 6.909125 6.630714 6.019406 5.998602 8.044894 7.706172 7.298956 7.174108 8.223570 7.953142 4.357843 3.733158 3.792446 5.157348 4.552279 3.440553 2.933214 3.827201 2.179707 3.759833 1.791156 1.776475 0.000000 3.533840 4.020188 4.530848 2.123072 4.865218 2.693588 3.936945 3.536850 4.396124 1.101959 2.235137 4.271398 5.014601 5.681704 5.123648 3.615612 6.191138 6.405636 6.332531 4.668032 7.230214 5.986884 7.298184 4.524738 5.519458 5.245189 5.829947 2.314999 3.322192 5.014268 4.062318 3.889914 4.388527 5.419641 4.594227 4.282468 0.000000 3.954549 5.904930 5.345514 3.340232 6.219147 4.598667 3.489050 2.192915 4.541870 2.160986 1.108871 6.228260 7.100550 7.592072 7.467661 5.549658 8.095408 8.262943 8.690352 6.435580 9.242412 7.759940 9.515056 5.396078 6.017259 6.473428 7.217260 4.625614 4.998543 4.347858 3.825623 2.422429 2.627827 5.349065 5.175107 3.979558 2.506439 0.000000 3.685859 5.467326 4.718352 3.195993 5.753221 4.514944 2.955059 2.189394 4.793313 2.153130 1.112186 5.388810 6.844860 6.631015 7.239284 4.511355 7.949586 7.082394 8.577916 5.149574 9.191869 6.438730 9.477805 4.423691 5.412946 6.285957 6.594355 4.581888 5.241138 3.911303 2.753694 3.077952 2.422977 5.482669 5.516635 4.598344 2.638461 1.768416 0.000000 5.266322 2.726757 4.038193 5.133194 3.006334 4.271809 6.344776 7.536742 6.114440 6.170801 7.336487 2.179550 2.781578 1.096868 3.416033 3.427008 3.259757 2.169281 4.300052 3.906941 4.174544 3.437867 4.632575 3.820700 4.598926 3.783484 2.371580 4.638863 4.812989 6.833066 6.038934 8.029949 8.355829 6.446194 5.789992 7.080993 6.383309 8.275059 7.435144 0.000000 5.491893 2.731867 5.240018 4.395527 4.255267 3.048266 6.709144 7.241560 6.209089 4.948523 6.425188 2.744991 2.178034 3.375549 1.096700 3.173024 3.426709 4.218622 2.170288 4.054362 3.907683 4.516610 3.438333 5.231393 6.244029 4.685635 4.617134 2.473668 3.478598 7.580081 6.636017 7.566629 8.217559 7.053801 5.695802 6.754015 4.536681 6.984546 6.662545 3.687534 0.000000 3.670328 2.846571 3.726259 2.606719 3.861724 2.608054 4.215684 4.642199 5.012510 2.660705 3.736400 2.178701 3.989990 3.428712 4.101098 1.092432 5.330061 3.910784 5.464976 2.167583 6.443732 3.435051 6.509353 3.238728 4.793776 4.692533 4.460889 2.359893 3.706219 5.230320 3.805305 5.341610 5.396809 5.821755 5.146437 5.435635 2.557990 4.528287 3.601252 4.340255 3.393910 0.000000 4.806478 2.850046 4.044234 4.879682 2.563234 3.810832 6.295244 7.339592 4.702214 6.173825 7.416467 4.018252 2.185279 4.149306 3.433324 5.350287 1.094100 5.516528 3.912126 6.473103 2.164178 6.552638 3.433273 4.715662 4.377087 2.067940 2.512125 4.512046 3.458060 6.591583 6.592329 7.346164 8.340920 4.977613 3.870317 5.610601 6.503372 8.150330 7.995810 3.452437 4.344700 5.694655 0.000000 6.874495 4.728931 5.663233 6.662178 5.121021 6.061933 7.568010 8.711022 8.034840 7.389715 8.362861 3.457622 4.992758 2.173500 5.156678 3.914728 5.673762 1.096174 5.956091 3.433595 6.407750 2.181875 6.545145 4.993533 6.193071 6.075511 4.502748 6.181591 6.854615 8.099573 6.925963 9.437163 9.339596 8.352440 7.924671 8.946224 7.495280 9.335770 8.129504 2.491829 5.001299 5.006945 5.941587 0.000000 7.606879 4.732647 7.301462 6.591207 6.031565 5.105586 8.967136 9.487261 8.001019 7.192385 8.702717 4.991280 3.457019 5.179320 2.173279 5.612631 3.914405 5.940433 1.096122 6.318951 3.433821 6.477222 2.181541 7.454351 8.186243 6.158336 6.214507 4.591648 5.089858 9.762595 9.007238 9.655447 10.516654 8.797917 7.241019 8.528451 6.707441 9.142593 9.042542 5.075780 2.493458 5.882853 5.008217 6.396338 0.000000 5.758504 4.793763 5.463229 4.985617 5.673142 5.021427 5.921571 6.392476 7.242982 4.859148 5.493639 3.452208 5.739550 3.906798 5.607746 2.176397 7.058138 3.434023 6.815009 1.096446 8.055082 2.177156 7.959601 4.587044 6.362061 6.684803 5.887830 4.699618 6.118872 6.829201 5.125782 7.302690 6.844766 7.896955 7.472869 7.719471 4.677378 6.264726 4.889619 5.003322 4.757088 2.486108 7.466584 4.344822 7.018219 0.000000 7.121896 4.791980 6.485628 6.919695 4.972282 5.591436 8.654854 9.558631 6.895861 8.082023 9.455353 5.775779 3.453281 5.694541 3.907558 7.062744 2.176798 6.902093 3.434106 8.071578 1.096348 8.012184 2.177131 7.088211 6.857116 4.491645 4.842424 5.941789 5.077532 9.009182 8.965399 9.482788 10.608772 7.237302 5.914260 7.656156 8.166078 10.061031 10.060221 4.886089 5.003927 7.441943 2.480572 7.132730 4.344573 9.062308 0.000000 7.088284 5.508494 6.252385 6.623258 6.168991 6.360617 7.411559 8.256269 8.511851 6.897175 7.636292 3.958063 6.144420 3.443435 6.054532 3.449255 7.215963 2.185310 7.045698 2.182123 8.067446 1.095927 8.002227 5.324456 6.949923 7.239733 5.919580 6.219745 7.376007 8.115824 6.562610 9.153874 8.716944 8.975177 8.621626 9.226758 6.849189 8.529402 7.109444 4.343643 5.446015 4.339800 7.585334 2.519432 7.267204 2.515016 8.963445 0.000000 8.274259 5.508523 7.803794 7.617544 6.316467 6.105984 9.785287 10.483615 8.295019 8.514407 10.010961 6.168284 3.957516 6.126402 3.443232 7.189263 3.448355 7.100864 2.185157 8.036417 2.181657 8.007426 1.095836 8.204627 8.445305 6.100738 6.314610 5.991842 5.739838 10.371539 9.985657 10.487191 11.558435 8.888912 7.344229 8.919172 8.268962 10.499752 10.518089 5.572177 4.344416 7.539417 4.336436 7.350609 2.519215 8.907515 2.514089 8.856532 0.000000 C23H26 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.24609999999984 AuxInfo=1/0/N:9,22,23,18,20,19,21,11,8,14,16,15,17,10,7,3,5,6,12,13,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:49CCCC3CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s1;s4;s8s10;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3718532 0.2025154 0.1605561 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= 18145 NPrTT= 91512 LenC2= 16375 LenP2D= 52147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 272 272 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -890.389862529033 -890.528307613388 -0.138445084355 -890.785386448734 -0.257078835346 -890.784355455329 0.001030993405 -890.793351803439 -0.008996348110 -890.795028915436 -0.001677111997 -890.795060923887 -0.000032008451 -890.795077745304 -0.000016821417 -890.795478568738 -0.000400823434 -890.795479301973 -0.000000733236 -890.795479169660 0.000000132313 -890.795479682202 -0.000000512541 -890.795479710765 -0.000000028563 -890.795479711737 -0.000000000972 -890.795479712029 -0.000000000292 -890.795479712019 0.000000000010 -890.795479712 16 8.858558244307e+02 -5.887272776927e+03 2.200078700212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738748. IVT= 261640 IEndB= 261640 NGot= 2818572288 MDV= 2022165993 LenX= 2022165993 LenY= 2022086028 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491359. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.60D+02 6.88D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 7.26D+01 1.25D+00. 147 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.44D-01 4.19D-02. 147 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.08D-05 5.45D-04. 74 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.39D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.67D-12 7.55D-08. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.21D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 669 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.426 -18.829 235.354 -13.019 16.766 198.943 429.703 -47.849 425.230 -48.303 60.276 401.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5263.100S 2017-07-17T18:32:49.000+02:00 -9.92074 -9.90935 -9.90718 -9.90707 -9.90167 -9.90074 -9.90042 -9.89928 -9.89908 -9.89880 -9.89870 -9.89618 -9.89500 -9.89489 -9.89341 -9.89283 -9.89116 -9.88963 -9.88678 -9.88590 -9.88443 -9.88344 -9.87846 -0.78821 -0.76646 -0.76392 -0.73044 -0.70008 -0.68153 -0.66949 -0.66547 -0.66419 -0.65382 -0.62966 -0.60777 -0.57075 -0.55927 -0.53673 -0.53579 -0.53057 -0.52143 -0.51315 -0.48522 -0.46235 -0.44676 -0.43437 -0.42169 -0.40958 -0.40808 -0.40312 -0.39440 -0.39161 -0.38922 -0.37701 -0.37029 -0.36785 -0.36536 -0.36283 -0.36023 -0.34462 -0.33621 -0.33209 -0.32609 -0.32333 -0.31909 -0.31577 -0.31047 -0.30386 -0.29974 -0.29778 -0.28944 -0.28591 -0.28372 -0.27216 -0.26856 -0.25034 -0.24736 -0.22208 -0.22036 -0.21882 -0.20580 -0.19246 -0.03618 -0.03432 -0.03340 -0.02328 -0.00641 0.07427 0.08478 0.09524 0.09818 0.09879 0.10082 0.10781 0.11036 0.11684 0.11804 0.12339 0.12742 0.12983 0.13618 0.13938 0.14105 0.14300 0.14500 0.14795 0.15172 0.15319 0.16083 0.16621 0.17006 0.17797 0.18272 0.18604 0.18782 0.19289 0.19681 0.20129 0.20850 0.21360 0.21513 0.21918 0.22240 0.22352 0.23467 0.23739 0.24492 0.24612 0.25426 0.25770 0.26022 0.26188 0.26952 0.27692 0.27981 0.28422 0.28950 0.29531 0.30080 0.30540 0.31146 0.31856 0.32348 0.33453 0.33750 0.34162 0.35066 0.35511 0.35757 0.35973 0.36562 0.37155 0.37579 0.37799 0.38371 0.38740 0.38905 0.39687 0.40198 0.40818 0.41114 0.41411 0.41896 0.42425 0.43047 0.43119 0.43504 0.44240 0.44438 0.44940 0.46080 0.46649 0.47410 0.48331 0.48391 0.48816 0.49225 0.50889 0.51323 0.51901 0.52810 0.53303 0.54449 0.54595 0.57453 0.58655 0.59100 0.59685 0.60865 0.61602 0.61958 0.62693 0.63248 0.63494 0.64009 0.65231 0.65635 0.66226 0.68036 0.69023 0.69623 0.70546 0.72515 0.73614 0.74351 0.77406 0.79181 0.79864 0.86687 0.88740 0.89929 0.90202 0.91481 0.92291 0.92766 0.93948 0.95307 0.96182 0.96690 0.97484 0.98507 0.99484 1.00218 1.01174 1.02887 1.03891 1.05386 1.05854 1.07656 1.08339 1.09206 1.10623 1.11456 1.13091 1.14325 1.14630 1.15779 1.17079 1.17348 1.19773 1.20308 1.21790 1.22789 1.23066 1.27435 1.27939 1.32050 1.32930 1.33484 1.34837 1.37428 1.39716 1.44085 1.46794 1.47483 1.50624 1.53651 1.56362 1.58176 22.31681 22.40013 22.45678 22.56351 22.56599 22.57454 22.58131 22.59270 22.60706 22.63873 22.65665 22.66085 22.68133 22.68762 22.69478 22.70063 22.70817 22.72399 22.75952 22.78101 22.78499 22.79701 22.80199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.254054 0.152429 -0.505672 0.514909 -0.527496 -0.769933 -0.457388 -0.451301 -0.787318 -0.472309 -0.433029 0.394399 0.417095 -0.388493 -0.361491 -0.418864 -0.427400 -0.249279 -0.256681 -0.253328 -0.249776 -0.249667 -0.246663 0.229424 0.202705 0.197904 0.225825 0.240945 0.238558 0.197609 0.200725 0.204410 0.206079 0.215036 0.220057 0.226023 0.213481 0.211553 0.209304 0.241525 0.243865 0.265023 0.242637 0.222574 0.223288 0.221515 0.221355 0.225392 0.226389 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 C C C C C C C C C C C C C C C C C C C C C C C 0.254054 0.152429 -0.073542 0.514909 -0.103767 -0.290431 -0.059054 -0.040812 -0.126201 -0.258828 -0.012171 0.394399 0.417095 -0.146969 -0.117626 -0.153841 -0.184763 -0.026705 -0.033393 -0.031813 -0.028421 -0.024275 -0.020275 0.00000 -2.53229060e-01 -8.31153794e-02 -9.89701871e-02 2.69426186e+02 -1.88292371e+01 2.35354219e+02 -1.30193109e+01 1.67659336e+01 1.98943064e+02 -12.8617 -5.5650 -0.0007 -0.0005 -0.0005 4.9563 35.5752 41.6350 50.1732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5136 41.5275 50.1681 64.8738 74.9783 92.1063 129.0064 181.7595 186.9816 213.2174 220.7640 239.5485 251.0159 273.1748 284.1496 300.2908 320.5918 350.6934 359.9711 401.7216 404.2460 405.3660 433.8515 450.6062 462.6216 498.1588 530.8926 537.8205 551.8230 603.4388 616.5168 616.9381 631.7253 655.0497 678.0751 698.4391 706.5368 707.7729 764.9006 773.6091 805.3086 811.1309 822.7788 852.5871 854.8919 859.3048 873.9151 892.2567 899.2772 915.7645 923.9607 938.3921 955.0629 964.0141 976.3840 977.3064 983.6897 990.0132 992.2279 993.4564 993.6834 1011.4454 1023.1492 1027.3797 1032.2739 1042.9035 1070.4737 1086.1091 1093.4623 1104.4497 1124.5374 1134.7476 1146.9862 1153.6952 1171.7189 1172.1926 1177.9913 1186.3425 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