Gaussian 09 GINC-KIMIK2019 CBGUSER 000107842 EM64L-G09RevD.01 1-Aug-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 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2082.inp" -scrdir="/scratch/" chk=000107842.chk nprocshared=4 mem=7GB #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 000107842 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 7 41 3 8 28 4 5 6 7 13 22 9 23 24 10 25 26 11 27 12 14 29 11 30 31 12 32 33 34 35 36 37 15 38 16 39 40 18 42 17 43 19 44 20 21 45 46 1.4272 0.9723 1.4855 1.4689 1.019 1.5757 1.556 1.5534 1.5465 1.5073 1.097 1.5297 1.0976 1.0984 1.5259 1.0995 1.0958 1.5312 1.0973 1.5322 1.5296 1.0964 1.5254 1.0966 1.0959 1.5235 1.0959 1.0955 1.0966 1.0963 1.0959 1.0982 1.3397 1.0879 1.4975 1.0981 1.0977 1.4208 1.0852 1.3401 1.0882 1.4207 1.0852 1.2005 1.2006 1.065 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 8 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 9 9 23 3 3 3 10 10 25 1 1 1 4 4 11 2 2 2 12 12 14 5 5 5 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 8 8 8 10 10 36 4 4 15 8 8 8 16 16 39 13 13 18 14 14 17 16 16 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 41 8 28 28 4 5 6 5 6 6 7 13 22 13 22 22 9 23 24 23 24 24 10 25 26 25 26 26 4 11 27 11 27 27 12 14 29 14 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 38 16 39 40 39 40 40 18 42 42 17 43 43 19 44 44 107.6346 114.7031 110.0121 108.9581 111.4759 106.604 108.1292 109.0359 113.2416 108.0906 112.8196 113.5957 108.0362 108.6758 106.4222 106.8757 113.3889 109.918 110.1383 108.8929 108.4994 105.7034 112.7829 109.3029 111.3818 108.0344 109.5555 105.469 109.4194 109.6014 106.0603 112.8327 109.8099 108.891 111.6791 108.6014 109.6831 110.3526 108.8595 107.5768 111.8626 109.0427 110.6444 109.054 110.0359 106.0135 110.0377 109.7339 110.5183 109.7041 109.9631 106.8291 112.4045 109.9102 109.8862 108.4647 109.1509 106.8585 111.272 111.2406 110.1789 108.0201 109.0379 106.9565 123.6513 117.4057 118.9429 111.0902 110.3625 109.9473 110.7613 108.0223 106.5247 121.6912 120.5959 117.7129 123.4426 116.7181 119.8381 121.6748 120.5256 117.7954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 A87 A88 A89 A90 15 17 18 19 15 17 18 19 18 19 20 21 18 19 20 21 20 21 45 46 20 21 45 46 35 42 35 45 35 42 35 45 -1 -1 -1 -1 -2 -2 -2 -2 180.3171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2494 179.9953 180.0013 180.1002 179.8217 179.989 180.0064 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 41 41 41 8 8 8 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 22 22 22 3 3 7 7 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 2 2 2 14 14 14 29 29 29 2 2 2 12 12 12 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 38 38 8 8 39 39 40 40 14 14 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 4 11 27 4 5 6 4 5 6 12 14 29 12 14 29 7 13 22 7 13 22 7 13 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 11 27 1 11 27 1 11 27 15 38 15 38 15 38 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 16 39 40 16 39 40 16 39 40 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 18 42 18 42 17 43 17 43 17 43 19 44 19 44 -178.4019 57.383 -60.0147 69.3893 -171.7253 -55.7113 -53.849 65.0365 -178.9496 56.4696 178.3868 -64.3036 -179.729 -57.8119 59.4977 65.8043 -169.9399 -51.5557 -51.6204 72.6354 -168.9803 -171.9963 -47.7405 70.6438 -66.5381 171.3243 55.2524 53.9277 -68.2099 175.7182 177.4221 55.2845 -60.7874 54.9626 -65.2292 178.6269 -69.0841 170.7241 54.5802 170.0041 49.8123 -66.3315 -70.5169 51.7852 173.4572 162.5681 -75.1298 46.5422 47.7911 170.0931 -68.2349 118.8688 -61.0163 -114.6627 65.4521 -0.1815 179.9333 -55.6854 -176.3902 67.3845 67.0207 -53.6842 -169.9095 -178.3867 60.9085 -55.3168 -55.19 -175.9945 66.4462 65.7278 -55.0767 -172.636 -179.8587 59.3368 -58.2225 70.382 -50.5271 -167.8509 -51.8178 -172.727 69.9493 -174.0077 65.0832 -52.2406 -53.6589 -174.1555 67.4063 -174.5617 64.9416 -53.4966 67.5935 -52.9032 -171.3414 178.692 -58.0512 59.1715 -58.5853 64.6715 -178.1057 60.0456 -176.6976 -59.4748 53.262 174.9977 -68.9227 173.9602 -64.304 51.7756 -70.1521 51.5837 167.6633 53.1777 175.5538 -68.5535 174.0001 -63.6238 52.2689 -68.7887 53.5874 169.4801 -179.9664 0.0649 -0.0829 179.9485 120.1539 -60.243 -2.8737 176.7293 -119.1828 60.4203 -179.3852 -0.1509 1.0236 -179.7421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13743 LenP2D= 43687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.11D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00476 0.00514 0.00536 0.00575 0.00636 0.00650 0.00669 0.00957 0.01016 0.01149 0.01566 0.01648 0.01733 0.01991 0.02196 0.02218 0.02486 0.02858 0.02880 0.02887 0.02929 0.03011 0.03102 0.03202 0.03918 0.03943 0.04052 0.04096 0.04167 0.04353 0.04618 0.04676 0.04706 0.04798 0.04848 0.04877 0.05026 0.05129 0.05508 0.05544 0.05587 0.05665 0.05843 0.06232 0.06340 0.06625 0.06785 0.07166 0.07622 0.07942 0.07962 0.08055 0.08097 0.08159 0.08254 0.08349 0.08442 0.08453 0.08595 0.09101 0.09358 0.09906 0.11299 0.12007 0.12365 0.12910 0.14108 0.14899 0.15077 0.15822 0.15994 0.16030 0.16040 0.16062 0.16484 0.17050 0.17269 0.19508 0.20690 0.21497 0.21877 0.22008 0.22113 0.22330 0.24811 0.25689 0.26482 0.27552 0.28362 0.28613 0.28841 0.28924 0.29099 0.29480 0.30060 0.31219 0.32500 0.33514 0.33722 0.33858 0.33873 0.33892 0.33915 0.33946 0.33978 0.34017 0.34038 0.34067 0.34110 0.34118 0.34133 0.34146 0.34157 0.34210 0.34490 0.34726 0.35017 0.35149 0.35325 0.35381 0.37859 0.37876 0.39343 0.42347 0.42825 0.44595 0.52901 0.57240 0.57850 1.04511 1.04701 RFO step: Lambda=-7.31734915D-07. 1 2 3 0.00207915 0.00000183 0.00000000 0.00000071 0.00000016 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 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 2.81656 1.87185 2.82290 2.81157 1.95039 3.02195 2.94147 2.93495 2.94741 2.85479 2.09299 2.92019 2.09688 2.08901 2.91734 2.09477 2.09037 2.91531 2.09840 2.91287 2.93675 2.11838 2.91873 2.09108 2.09240 2.91752 2.09128 2.09562 2.09576 2.09486 2.09035 2.09563 2.58641 2.07723 2.85040 2.09032 2.10143 2.70475 2.08012 2.58438 2.07945 2.70750 2.07902 2.33916 2.33928 2.03039 2.03033 1.88980 2.04301 1.90414 1.90011 1.94242 1.88699 1.88744 1.91362 1.94528 1.88625 1.95514 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3.17810 3.13433 3.13440 3.16669 3.11093 3.13269 3.15377 -3.03274 1.09146 -1.00575 1.20988 -2.97042 -0.93159 -0.95634 1.14655 -3.09781 0.98533 3.12999 -1.10279 -3.12982 -0.98516 1.06525 1.21703 -2.90348 -0.81179 -0.87033 1.29234 -2.89916 -2.95838 -0.79571 1.29598 -1.19490 2.95756 0.93998 0.92551 -1.20522 3.06038 3.04906 0.91832 -1.09926 0.90259 -1.18950 3.06688 -1.23699 2.95411 0.92730 2.94208 0.84999 -1.17681 -1.22065 0.90591 3.03321 2.85965 -1.29697 0.83032 0.83214 2.95871 -1.19719 2.13211 -1.01327 -1.96108 1.17672 0.04060 -3.10478 -0.97735 -3.09910 1.14553 1.14995 -0.97179 -3.01035 -3.08618 1.07526 -0.96330 -0.96191 -3.08571 1.15533 1.11622 -1.00758 -3.04973 -3.11628 1.04311 -0.99904 1.14574 -1.00365 -3.02355 -0.94252 -3.09191 1.17137 -3.05455 1.07924 -0.94066 -0.96412 -3.10538 1.13088 -3.06034 1.08159 -0.96534 1.16596 -0.97530 -3.02222 2.98782 -1.12648 0.89200 -1.17621 0.99267 3.01115 0.88650 3.05538 -1.20933 0.95166 3.08776 -1.15003 3.07185 -1.07524 0.97016 -1.17396 0.96214 3.00753 0.97105 3.09653 -1.11395 3.08868 -1.06903 1.00368 -1.15091 0.97457 3.04727 3.14087 -0.00282 0.00307 -3.14062 2.15501 -0.99208 0.00830 -3.13878 -2.04465 1.09145 3.12996 -0.00931 -0.00605 3.13786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000033 0.009968 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212475e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 7 41 3 8 28 4 5 6 7 13 22 9 23 24 10 25 26 11 27 12 14 29 11 30 31 12 32 33 34 35 36 37 15 38 16 39 40 18 42 17 43 19 44 20 21 45 46 1.4905 0.9905 1.4938 1.4878 1.0321 1.5991 1.5566 1.5531 1.5597 1.5107 1.1076 1.5453 1.1096 1.1055 1.5438 1.1085 1.1062 1.5427 1.1104 1.5414 1.5541 1.121 1.5445 1.1065 1.1073 1.5439 1.1067 1.109 1.109 1.1086 1.1062 1.109 1.3687 1.0992 1.5084 1.1061 1.112 1.4313 1.1008 1.3676 1.1004 1.4327 1.1002 1.2378 1.2379 1.0744 1.0744 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 8 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 9 9 23 3 3 3 10 10 25 1 1 1 4 4 11 2 2 2 12 12 14 5 5 5 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 8 8 8 10 10 36 4 4 15 8 8 8 16 16 39 13 13 18 14 14 17 16 16 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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108.7095 107.0565 124.7875 118.8307 116.3817 124.6066 116.7899 118.6028 124.7823 118.7923 116.4252 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 A86 A87 A88 A89 15 17 18 19 15 17 18 18 19 20 21 18 19 20 20 21 45 46 20 21 45 35 42 35 45 35 42 35 -1 -1 -1 -1 -2 -2 -2 182.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 182.1053 179.6086 179.6187 181.4273 178.2886 179.4927 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 41 41 41 8 8 8 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 22 22 22 3 3 7 7 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 2 2 2 14 14 14 29 29 29 2 2 2 12 12 12 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 38 38 8 8 39 39 40 40 14 14 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 4 11 27 4 5 6 4 5 6 12 14 29 12 14 29 7 13 22 7 13 22 7 13 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 11 27 1 11 27 1 11 27 15 38 15 38 15 38 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 10 36 37 16 39 40 16 39 40 16 39 40 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 18 42 18 42 17 43 17 43 17 43 19 44 19 -173.8124 62.4985 -57.6693 69.4091 -170.1203 -53.3312 -54.7257 65.7449 -177.466 56.4423 179.2854 -63.2307 -179.3058 -56.4627 61.0213 69.6869 -166.4108 -46.5904 -49.8806 74.0218 -166.1579 -169.4991 -45.5968 74.2236 -68.4676 169.4623 53.8763 53.0286 -69.0414 175.3725 174.699 52.6289 -62.9571 51.669 -68.2069 175.7034 -70.9711 169.153 53.0632 168.4856 48.6097 -67.4801 -69.9426 51.8901 173.7796 163.8453 -74.3221 47.5674 47.6994 169.5321 -68.5784 122.1394 -58.0776 -112.3668 67.4162 2.3186 -177.8984 -55.983 -177.547 65.6717 65.8915 -55.6725 -172.4538 -176.8515 61.5845 -55.1968 -55.0821 -176.7606 66.2298 63.9967 -57.6817 -174.6913 -178.5412 59.7803 -57.2293 65.6825 -57.4545 -173.1916 -53.9555 -177.0926 67.1703 -174.9699 61.8931 -53.844 -55.2558 -177.9263 64.7831 -175.3382 61.9913 -55.2992 66.82 -55.8505 -173.141 171.2667 -64.4857 51.1759 -67.3263 56.9213 172.583 50.8571 175.1047 -69.2337 54.4929 176.8778 -65.936 175.971 -61.6441 55.5421 -67.3147 55.0702 172.2564 55.6315 177.4054 -63.8513 176.9631 -61.2631 57.4802 -65.952 55.8219 174.5652 179.9488 -0.1473 0.1663 -179.9298 123.3853 -56.9388 0.3854 -179.9387 -117.2188 62.4571 179.3345 -0.543 -0.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891371 0.000000 3.089538 1.485544 0.000000 2.428261 2.530514 1.575670 0.000000 3.625879 2.439026 1.555955 2.550100 0.000000 4.539438 2.460910 1.553422 2.612969 2.516982 0.000000 1.427232 3.118089 2.600885 1.546522 2.964814 3.984283 0.000000 3.449048 1.468933 2.487675 3.117023 3.796669 2.900246 3.893558 0.000000 3.039501 3.017012 2.578852 2.982279 1.529657 3.910574 2.540040 4.424603 0.000000 4.957491 2.913058 2.564615 3.205036 3.894698 1.525890 4.653951 2.522345 5.133021 0.000000 2.418218 3.641785 3.022802 2.563987 2.530705 4.428072 1.531184 4.802297 1.525396 5.471458 0.000000 4.789875 2.483584 2.962916 3.760639 4.307907 2.498459 4.928639 1.532184 5.328067 1.523463 5.797358 0.000000 3.713097 3.872147 2.579950 1.507327 3.174283 3.014786 2.481264 4.412315 3.749610 3.683492 3.142968 4.689903 0.000000 4.102560 2.435365 3.805147 4.476635 4.853941 4.282802 4.928298 1.529633 5.236290 3.869626 5.735029 2.513487 5.864456 0.000000 4.600950 4.813623 3.630436 2.510912 4.442549 3.691405 3.505435 5.013166 5.079787 3.922759 4.379392 5.063264 1.339662 6.492667 0.000000 5.135140 3.770424 4.979919 5.449252 6.199348 5.213830 5.995330 2.496130 6.646134 4.389085 6.997977 2.947968 6.739683 1.497470 7.123601 0.000000 6.430907 4.774614 5.983412 6.622360 7.142827 5.990173 7.258800 3.557313 7.696431 5.073969 8.190139 3.585555 7.857634 2.499994 8.207739 1.340060 0.000000 5.893842 6.113484 4.816702 3.821473 5.389052 4.678615 4.683574 6.369057 6.046095 4.976515 5.314595 6.270998 2.411030 7.869378 1.420763 8.482401 9.520330 0.000000 7.500571 6.058484 7.180112 7.670692 8.433149 7.089480 8.339110 4.732192 9.004873 5.983559 9.389446 4.602373 8.828445 3.810609 9.009518 2.411163 1.420740 10.281826 0.000000 7.026575 7.248740 5.902385 4.977860 6.332167 5.659746 5.767322 7.533525 6.988678 5.985879 6.253002 7.350601 3.517219 9.043361 2.621273 9.643546 10.649952 1.200520 11.382419 0.000000 8.488412 7.185421 8.249072 8.643017 9.554044 8.098499 9.326718 5.813373 10.136034 6.890329 10.448982 5.602002 9.738606 4.966994 9.800812 3.517062 2.621288 11.031176 1.200556 12.100939 0.000000 2.539758 2.693260 2.180958 1.097025 3.483331 2.920771 2.134123 2.723349 3.924707 2.953195 3.468571 3.351246 2.106076 4.076062 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4.306879 3.844560 4.357264 5.977662 5.624756 2.527700 3.865559 5.570798 2.548026 2.505211 7.513048 6.453476 0.000000 3.436863 4.461239 3.461491 2.884177 2.838228 4.588271 2.167696 5.639900 2.184751 5.770336 1.108555 6.400458 2.896119 6.720832 4.091268 7.946735 9.197118 4.831587 10.401229 5.717882 11.507486 3.883216 2.669456 3.848305 5.131775 4.406325 2.460484 4.203972 5.565477 2.492320 3.096834 6.618309 5.675714 1.774976 0.000000 5.495775 3.437369 4.011301 4.599402 5.405872 3.501064 5.785333 2.177090 6.420263 2.198765 6.800866 1.106164 5.437430 2.830034 5.631618 2.831851 3.348109 6.785404 4.212368 7.850082 5.179171 3.991614 5.980371 5.421261 3.802880 4.358218 6.432489 4.215985 2.460314 7.386491 6.263972 2.554876 2.513325 7.650105 7.320061 0.000000 5.464223 2.754349 3.378894 4.533989 4.420468 2.796013 5.667744 2.166245 5.559475 2.180402 6.311987 1.108962 5.423597 2.761928 5.973644 3.471110 3.905125 7.106869 5.094877 8.166701 6.207256 4.335721 5.043565 4.124920 2.591994 3.809285 6.536597 3.681014 3.077797 6.376970 5.392151 2.507752 3.097815 7.195650 6.834461 1.788235 0.000000 4.307403 4.369666 2.941107 2.245916 3.016641 3.283527 2.905516 5.187158 3.572834 4.302402 3.019142 5.410863 1.099222 6.618877 2.121685 7.659499 8.829382 2.711889 9.932170 3.651688 10.970597 3.116184 2.414809 4.001160 4.065969 2.650744 3.076460 4.625729 5.045160 4.112701 4.495838 4.925202 4.061018 4.001947 2.420716 6.231560 5.958731 0.000000 4.844538 2.724725 4.131190 5.132076 4.952295 4.473622 5.658894 2.180096 5.471169 4.186991 6.264703 2.782994 6.462294 1.106149 7.210679 2.168989 2.686437 8.546657 4.118683 9.727942 5.356311 4.876605 5.929438 4.636957 4.347347 5.577579 6.584013 3.001477 3.083642 6.301500 4.826010 4.865793 4.783651 6.837859 7.112267 3.150595 2.511820 7.037633 0.000000 3.545210 2.594839 4.032350 4.558128 4.893403 4.872681 4.684267 2.165817 4.984642 4.691402 5.445129 3.504427 6.034477 1.112031 6.787168 2.141931 3.231096 8.203942 4.477838 9.434670 5.641127 4.204769 5.931382 4.907755 5.072488 5.890592 5.493824 2.290928 2.528225 5.916684 4.221174 5.616049 4.948123 5.823026 6.414829 3.850984 3.733947 6.695781 1.783753 0.000000 0.990542 3.764444 3.984973 3.310862 4.290671 5.472424 2.031913 4.399298 3.405827 5.968258 2.683000 5.795323 4.483161 4.830180 5.360064 5.765426 7.087722 6.621566 8.130136 7.768293 9.145485 3.425650 5.005525 5.034177 6.094918 5.933679 2.357691 2.896075 4.030638 4.263663 3.044257 7.067416 5.749761 2.490060 3.647655 6.422737 6.388062 4.933278 5.536968 4.086972 0.000000 4.608128 4.855727 3.962553 2.758277 5.069897 3.975250 3.771727 4.766136 5.685155 3.810013 4.941178 4.831412 2.130239 6.200047 1.100752 6.664607 7.811039 2.158794 8.560743 3.292879 9.371267 2.368294 4.956465 5.953625 5.076955 3.667684 3.522809 5.191128 4.083304 6.578114 6.199337 4.396550 2.852071 5.759983 4.815200 5.135409 5.791958 3.096124 6.944641 6.452993 5.333514 0.000000 4.936919 4.197150 5.318665 5.452130 6.626045 5.691920 5.926878 2.885299 6.988094 4.801986 7.118523 3.575496 6.697625 2.232095 6.962675 1.100396 2.126518 8.314617 2.719894 9.491105 3.662361 4.621500 7.484222 6.785060 6.119291 6.616977 6.428290 4.260574 2.581466 8.032968 6.447385 5.531432 4.716383 7.592012 7.941287 3.144365 4.163642 7.618963 3.135976 2.586879 5.542584 6.264401 0.000000 6.872887 4.989416 6.291636 7.130791 7.291298 6.306260 7.776223 3.945718 7.890849 5.518778 8.579345 3.985690 8.372656 2.768084 8.855813 2.128383 1.100168 10.150707 2.160115 11.293111 3.293384 6.614407 8.197074 6.963084 6.189125 7.373225 8.572233 5.306476 4.510651 8.742011 7.246550 5.899354 6.007285 9.139091 9.412327 3.632975 3.718562 9.081434 2.442866 3.496733 7.528172 8.370235 3.098869 0.000000 8.223913 8.409430 7.069347 6.149067 7.483917 6.690384 6.913288 8.679054 8.143222 6.972275 7.352053 8.410039 4.681740 10.213373 3.742932 10.821088 11.878757 2.312243 12.647067 1.074437 13.429407 6.364128 6.731085 8.327229 7.516516 5.736485 6.485554 8.818531 8.238350 8.590229 9.053368 7.046337 6.316202 8.116410 6.575744 8.811476 9.121673 4.579583 10.762573 10.503920 8.783047 4.325895 10.525452 12.299868 0.000000 9.516510 8.438205 9.568109 9.867129 10.875106 9.508003 10.498167 7.047661 11.410308 8.276978 11.681342 7.001118 10.951956 6.151221 10.975342 4.682754 3.744355 12.167594 2.312248 13.217327 1.074404 8.984187 11.697959 10.810088 9.712769 10.417836 10.955071 8.657588 6.964925 12.403342 10.814337 8.519492 8.287172 12.165059 12.482756 6.097481 7.207209 11.898575 6.430677 6.669067 10.060205 10.138835 4.589324 4.327048 14.156091 0.000000 0.4471463 0.1523936 0.1328900 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= 249 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13653 LenP2D= 43265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.21D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 248 248 248 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.182670473264 -867.339675844301 -0.157005371037 -867.584335524815 -0.244659680514 -867.598768857320 -0.014433332505 -867.606642465931 -0.007873608611 -867.608923158474 -0.002280692543 -867.609092316633 -0.000169158159 -867.609103136294 -0.000010819661 -867.609198283565 -0.000095147271 -867.609199187638 -0.000000904073 -867.609198999456 0.000000188182 -867.609199401938 -0.000000402482 -867.609199432633 -0.000000030695 -867.609199434427 -0.000000001794 -867.609199435127 -0.000000000700 -867.609199435158 -0.000000000031 -867.609199435120 0.000000000038 -867.609199435 17 8.642102771247e+02 -5.350709185185e+03 1.952297352052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.90764041e-01 7.68371657e-01 4.10224037e-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 8 7 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 0.036433714 0.001364355 0.000611051 -0.000170097 -0.006854831 -0.011763636 -0.005265559 0.012023477 -0.015820598 -0.003071461 -0.006328903 0.002010110 0.000823452 -0.000466050 -0.000220152 -0.002969683 -0.000379763 0.003036911 -0.020820005 -0.003651829 -0.007553952 0.005495992 0.001861173 -0.006185418 -0.001162987 0.001907197 -0.002979909 -0.002000096 -0.000047600 -0.002294119 -0.003719770 0.000234432 -0.002565541 -0.002020473 -0.004630198 0.000061495 0.011873907 0.025243721 -0.006623968 0.007090080 0.000940045 0.003185899 -0.008384392 -0.016774593 0.003379056 -0.017911039 0.012425659 0.004670173 0.016786987 -0.008243465 -0.002440830 0.053539265 0.030298526 0.011158049 -0.041027851 0.038866877 -0.025098727 -0.056979954 -0.037223098 -0.010003015 0.049193908 -0.042330151 0.024390607 0.004960545 -0.002910078 0.004380592 -0.006592559 -0.004917381 -0.000739585 0.006058760 -0.002094073 -0.002943481 0.002362043 0.006728193 -0.002697541 -0.008386621 -0.000807479 0.002176852 -0.009497308 -0.008662888 0.002589876 -0.000903344 0.007736552 0.006152203 -0.000398533 -0.008223767 0.012704008 -0.003472291 0.005027986 -0.003250629 0.006890270 0.003059049 0.000862713 0.000053360 -0.005936274 -0.004219616 -0.003091035 -0.004264385 0.006596409 -0.003110185 0.004734724 0.007693133 -0.006704583 -0.003070873 -0.000189639 0.006856907 -0.000271866 0.004617324 0.002995041 0.004976411 -0.004517304 -0.005752492 0.002242430 -0.003541956 -0.000525314 0.000582525 -0.005421580 -0.004455508 0.006796463 0.005456574 0.000050669 0.012473067 0.010777540 0.007221103 -0.003806641 0.004792965 -0.000540324 -0.004307292 0.006236859 0.001092936 0.004121916 -0.007849363 -0.005403764 -0.003481353 -0.000994103 0.004558288 -0.003959948 0.002374263 0.056979954 0.013211746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.628055539226 -867.628102395040 -0.000046855814 -867.628100970273 0.000001424767 -867.628102859738 -0.000001889464 -867.628102952579 -0.000000092841 -867.628102988696 -0.000000036117 -867.628102991230 -0.000000002534 -867.628102991532 -0.000000000302 -867.628102991510 0.000000000022 -867.628102992 9 8.628716771725e+02 -5.301477191573e+03 1.928485142650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 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 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 -18.771712 -13.964698 -9.960123 -9.932953 -9.925829 -9.919519 -9.918717 -9.917944 -9.917191 -9.912367 -9.911625 -9.909790 -9.905762 -9.903430 -9.899698 -9.895596 -9.895110 -9.887565 -9.885015 -9.881972 -9.880177 -0.936075 -0.825387 -0.758994 -0.736067 -0.727311 -0.702774 -0.697027 -0.687185 -0.668219 -0.651213 -0.629609 -0.607020 -0.570388 -0.558739 -0.542937 -0.534913 -0.513812 -0.497943 -0.481569 -0.475979 -0.468335 -0.457788 -0.443962 -0.436984 -0.427700 -0.421386 -0.411330 -0.400785 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13235 0.85947 0.94154 0.92965 1.08660 1.16329 1.18543 0.39032 0.37932 0.39960 1.15937 0.83082 0.82357 0.86717 0.91580 0.96309 1.15965 0.10798 0.18384 0.36597 1.17445 0.81389 0.72786 0.53812 0.79519 0.87709 0.85137 -0.05532 -0.04312 -0.02732 1.17429 0.81394 0.71855 0.65521 0.87810 0.87389 0.88269 0.06793 0.10226 0.06176 1.17429 0.81410 0.72159 0.65024 0.90739 0.86469 0.88997 0.20277 0.10169 0.17686 1.17427 0.81411 0.72075 0.66585 0.90610 0.87465 0.88574 0.16698 0.09170 0.16280 1.17451 0.81396 0.73894 0.62121 0.74619 0.86980 0.90119 0.03126 0.04125 0.20055 1.17439 0.81410 0.73127 0.55926 0.82452 0.84765 0.90434 0.00990 0.02604 0.14952 1.17427 0.81424 0.72053 0.63291 0.91023 0.88844 0.86306 0.18078 0.15084 0.07083 1.17428 0.81419 0.71937 0.65187 0.85887 0.88612 0.91587 0.05951 0.15293 0.21226 1.17429 0.81421 0.72357 0.63106 0.89529 0.88463 0.88350 0.19575 0.15801 0.10449 1.17429 0.81418 0.72394 0.61965 0.88176 0.88983 0.89194 0.11906 0.13003 0.14148 1.17447 0.81392 0.75795 0.49293 0.88223 0.89696 0.79015 0.12347 0.04973 0.21120 1.17427 0.81412 0.72397 0.68378 0.87077 0.88462 0.92072 0.12270 0.15534 0.19962 1.17435 0.81411 0.75155 0.52863 0.88226 0.90730 0.84062 0.14639 0.09884 0.21108 1.17450 0.81404 0.76151 0.48463 0.88971 0.78384 0.88504 0.02215 0.17124 0.13625 1.17436 0.81416 0.75394 0.49984 0.89474 0.82947 0.90463 0.08363 0.20868 0.16234 1.17456 0.81387 0.76671 0.25783 0.89619 0.85083 0.79569 0.00560 0.09129 0.17387 1.17457 0.81391 0.76687 0.26465 0.88548 0.83982 0.81369 0.04024 0.10512 0.12425 1.17452 0.81412 0.74319 0.54438 0.91088 0.84952 0.78867 0.19113 0.22090 0.24791 1.17452 0.81415 0.74229 0.54181 0.88913 0.84231 0.81873 0.19780 0.22250 0.24008 0.51447 0.25105 0.51501 0.28720 0.51232 0.26006 0.51255 0.28415 0.51492 0.26592 0.51823 0.25892 0.49883 0.22583 0.51648 0.29620 0.51453 0.27769 0.51370 0.27619 0.51475 0.27326 0.51555 0.27944 0.51404 0.27707 0.51272 0.27011 0.51394 0.27116 0.51159 0.29729 0.51566 0.20994 0.51100 0.26104 0.50846 0.28508 0.48867 0.16949 0.50947 0.26071 0.51385 0.24248 0.50959 0.25800 0.49834 0.22398 0.49861 0.22571 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 O N 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 -0.467567 -0.377261 0.347787 -0.228627 -0.503588 -0.462970 -0.138858 -0.040994 -0.406142 -0.445261 -0.464799 -0.386167 -0.192990 -0.549895 -0.355139 -0.122912 -0.325785 0.173549 0.171411 -0.485211 -0.483307 0.234483 0.197794 0.227621 0.203293 0.219162 0.222847 0.275335 0.187322 0.207778 0.210105 0.211991 0.205013 0.208886 0.217168 0.214898 0.191115 0.274395 0.227965 0.206465 0.341834 0.229820 0.243670 0.232407 0.277682 0.275680 0.00000 -9.72100355e-01 7.76650229e-01 4.20484838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4708 1.9740 1.0688 3.3383 -130.9383 -121.1198 -123.6133 -5.9936 -0.5090 4.0003 -5.7145 4.1040 1.6105 -5.9936 -0.5090 4.0003 -47.2619 3.9330 14.2105 -19.1893 -37.7136 1.1869 6.2289 10.6634 24.3346 -23.8540 -7955.9027 -2268.5182 -980.8638 -63.8215 145.6013 67.9440 62.8945 -77.0683 58.5617 -1525.2292 -1559.2598 -518.4560 -100.5850 -0.6041 -57.2163 0 -867.628103 8.499E-9 5.85E-5 -4.2485806,3.0512445,1.1973361,-4.456122,-0.3783999,2.9740937 C01 [X(C19H25N1O1)] -0.9721004 0.7766502 0.4204848 @ 0.000064958 -0.000052887 -0.000074610 0.000013836 -0.000127087 -0.000027058 -0.000031718 0.000251675 -0.000076665 0.000010902 -0.000204580 0.000023162 -0.000122149 0.000052546 0.000046872 -0.000003522 -0.000115792 -0.000081638 0.000044788 0.000035752 -0.000053946 0.000056983 0.000030806 -0.000080667 -0.000022481 -0.000032314 -0.000009733 -0.000033587 0.000085603 0.000015253 0.000016022 0.000029631 -0.000065171 -0.000124068 -0.000093572 -0.000017438 0.000042165 0.000020070 -0.000025058 0.000227531 -0.000012383 0.000047534 -0.000152780 -0.000015484 -0.000021625 -0.000055846 0.000124099 -0.000055571 0.000038779 -0.000104925 0.000063773 0.000103849 0.000005445 0.000020934 -0.000034431 0.000090578 -0.000036199 -0.000001709 -0.000028725 0.000005723 0.000008359 0.000040347 0.000058453 0.000016977 0.000031635 0.000008937 -0.000035164 -0.000008179 0.000018685 0.000050946 -0.000010493 0.000047194 0.000047832 0.000029142 -0.000003769 0.000025841 -0.000018637 0.000043410 -0.000007369 0.000009567 -0.000000478 -0.000047154 0.000037648 0.000027398 -0.000036435 -0.000028727 0.000019455 -0.000010644 -0.000014938 0.000002503 0.000020981 -0.000026818 0.000030230 -0.000014458 0.000001976 -0.000020670 0.000002482 0.000014041 0.000010741 -0.000027872 0.000005340 0.000035338 -0.000013013 -0.000001509 0.000000717 0.000024437 -0.000004748 0.000001857 0.000003282 0.000032093 0.000018473 -0.000018134 -0.000035609 0.000006031 -0.000065657 -0.000043463 0.000001191 -0.000015122 0.000025809 0.000035365 0.000017891 0.000115693 0.000152253 0.000014140 -0.000018298 -0.000005842 0.000012239 -0.000047830 0.000000890 0.000019854 0.000010552 -0.000018468 -0.000013043 0.000012497 -0.000005533 0.000001279 -0.000045544 -0.000062232 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000107842 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2057.inp" -scrdir="/scratch/" chk=000107842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107842 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000074 0.039679 0.015121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.318709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.4922557968 260 604 260 77 77 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 46 46 46 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 0 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879367 0.000000 3.077056 1.493813 0.000000 2.445895 2.554141 1.599148 0.000000 3.612766 2.469899 1.556560 2.579458 0.000000 4.526417 2.467481 1.553109 2.605077 2.516956 0.000000 1.490458 3.172365 2.619229 1.559704 2.972691 3.982970 0.000000 3.497343 1.487819 2.543022 3.186916 3.853991 2.939870 4.004649 0.000000 3.048164 3.096918 2.605848 3.025456 1.545300 3.931485 2.553183 4.532058 0.000000 4.977902 2.908924 2.589666 3.228964 3.915297 1.543788 4.698739 2.535197 5.184384 0.000000 2.492208 3.730571 3.049874 2.593780 2.545771 4.428192 1.542715 4.932186 1.544528 5.516818 0.000000 4.841061 2.482392 3.000704 3.825737 4.330573 2.528793 5.024359 1.541423 5.399000 1.543888 5.890594 0.000000 3.760746 3.888036 2.597677 1.510688 3.216920 2.974516 2.501103 4.457979 3.805108 3.668478 3.172523 4.720731 0.000000 4.123774 2.457356 3.856619 4.545190 4.899247 4.351064 5.028906 1.554061 5.323505 3.930445 5.856351 2.571936 5.921026 0.000000 4.658251 4.857439 3.697395 2.542584 4.528097 3.717616 3.534294 5.079338 5.161357 3.958074 4.418794 5.138254 1.368670 6.573405 0.000000 5.111984 3.819135 5.083707 5.538483 6.286571 5.382314 6.078816 2.557354 6.734488 4.575201 7.103144 3.148835 6.831028 1.508366 7.242145 0.000000 6.447378 4.902459 6.175626 6.782804 7.324226 6.270638 7.398514 3.670830 7.863133 5.359063 8.360929 3.858709 8.025407 2.547275 8.400932 1.367596 0.000000 5.990040 6.180987 4.911418 3.882352 5.527140 4.716082 4.751774 6.435650 6.184564 4.994707 5.405333 6.328434 2.481365 7.953690 1.431292 8.599235 9.713192 0.000000 7.530346 6.215775 7.421363 7.877323 8.653989 7.443442 8.504043 4.886903 9.190620 6.362868 9.578408 4.954209 9.055463 3.885732 9.271098 2.481657 1.432747 10.542089 0.000000 7.180178 7.368671 6.054137 5.091642 6.548558 5.743462 5.895640 7.631789 7.209589 6.024392 6.419400 7.426159 3.643512 9.160280 2.668563 9.782929 10.864439 1.237828 11.658146 0.000000 8.577107 7.400238 8.561568 8.926133 9.839140 8.533719 9.557263 6.031441 10.375859 7.360006 10.696400 6.026676 10.051934 5.094763 10.156746 3.645031 2.670003 11.385825 1.237894 12.466747 0.000000 2.522490 2.685753 2.210533 1.107564 3.512825 2.946178 2.145631 2.768091 3.959355 3.007108 3.497993 3.434068 2.133151 4.117594 2.621387 4.863485 6.129384 4.052430 7.103863 5.289811 8.086018 0.000000 4.357017 3.421061 2.182089 2.870924 1.109621 2.670695 3.385553 4.678874 2.176875 4.180476 2.827759 4.926318 2.947139 5.864623 4.216584 7.191920 8.220751 4.975523 9.517111 5.870778 10.679017 3.899266 0.000000 4.367585 2.624713 2.161366 3.524858 1.105454 2.735855 3.973392 3.989518 2.186469 4.098267 3.504782 4.316468 4.206414 4.832734 5.457906 6.273224 7.160130 6.430292 8.541571 7.419341 9.753972 4.328925 1.782292 0.000000 5.185225 2.742862 2.158346 3.537218 2.612573 1.108506 4.747836 3.333730 4.113297 2.168603 4.941832 2.783883 3.952601 4.502107 4.769591 5.620050 6.347384 5.674143 7.588011 6.626073 8.713552 3.949988 2.806168 2.367050 0.000000 5.030800 3.428434 2.186831 2.779028 2.807065 1.106179 4.179185 3.948780 4.212462 2.192158 4.517705 3.497364 2.546412 5.413453 3.178055 6.397225 7.303990 3.924286 8.423841 4.843984 9.474320 3.266229 2.504690 3.195235 1.783794 0.000000 2.120167 4.178999 3.563089 2.177865 3.963248 4.762690 1.110425 4.812730 3.510350 5.345461 2.183364 5.782818 2.621812 5.851627 3.331828 6.741208 8.090336 4.423038 9.089042 5.502923 10.069087 2.510374 4.186145 5.011124 5.633242 4.798469 0.000000 2.127814 1.032100 2.075008 2.704006 2.704821 3.371247 2.775070 2.066886 2.768633 3.857552 3.290433 3.376625 4.164722 2.610762 5.198903 3.981428 5.153644 6.558175 6.450173 7.765472 7.626331 2.861923 3.739756 2.980650 3.680577 4.221589 3.794546 0.000000 3.142082 2.169410 2.876889 2.914771 4.314333 3.376981 3.677448 1.120998 4.839416 2.809243 4.885529 2.164767 4.153792 2.168056 4.576408 2.710216 3.973246 5.968163 4.979671 7.179774 6.016461 2.159195 5.048816 4.694100 4.044206 4.208455 4.276876 2.461044 0.000000 4.056698 4.078373 3.549517 4.024853 2.183010 4.696351 3.508448 5.548465 1.106549 6.066060 2.184215 6.331730 4.575847 6.272294 5.938713 7.722017 8.797572 6.809351 10.155828 7.730809 11.357474 5.014772 2.480804 2.532038 4.715450 4.858218 4.342517 3.779199 5.923550 0.000000 2.771694 2.827031 2.908159 3.450230 2.187553 4.323231 2.858796 4.220528 1.107251 5.392978 2.183517 5.287513 4.533272 4.711488 5.839908 6.141887 7.241544 6.989598 8.581151 8.079794 9.774057 4.172199 3.094226 2.496373 4.431293 4.837892 3.874170 2.234957 4.596900 1.773217 0.000000 6.077677 3.910130 3.537692 4.214135 4.686747 2.183217 5.725406 3.500059 6.072378 1.106656 6.466908 2.190740 4.396357 4.749927 4.513016 5.252154 5.827473 5.315703 6.731273 6.195800 7.653788 4.028429 4.796331 4.742906 2.486252 2.528729 6.334962 4.897958 3.818346 6.869090 6.338827 0.000000 4.779283 3.339317 2.899390 2.944967 4.344735 2.191185 4.433729 2.828301 5.453340 1.108956 5.473745 2.185446 3.230055 4.285446 3.211189 4.747413 5.650733 4.284351 6.516455 5.343627 7.429250 2.465141 4.540731 4.765623 3.093370 2.521139 4.876163 4.125784 2.643987 6.402051 5.711506 1.774588 0.000000 2.720739 4.506039 4.057441 3.542550 3.514768 5.495594 2.180443 5.670157 2.198885 6.529174 1.109028 6.776769 4.145151 6.404590 5.297087 7.622197 8.895774 6.244216 10.091045 7.216627 11.193042 4.306879 3.844560 4.357263 5.977662 5.624757 2.527700 3.865559 5.570799 2.548025 2.505211 7.513048 6.453476 0.000000 3.436863 4.461239 3.461492 2.884178 2.838228 4.588271 2.167696 5.639901 2.184751 5.770336 1.108555 6.400459 2.896118 6.720832 4.091268 7.946735 9.197118 4.831587 10.401229 5.717882 11.507487 3.883215 2.669456 3.848305 5.131775 4.406326 2.460484 4.203972 5.565478 2.492320 3.096835 6.618309 5.675714 1.774976 0.000000 5.495775 3.437369 4.011301 4.599402 5.405872 3.501064 5.785334 2.177090 6.420263 2.198766 6.800866 1.106164 5.437431 2.830035 5.631619 2.831851 3.348109 6.785404 4.212368 7.850082 5.179171 3.991615 5.980371 5.421261 3.802880 4.358218 6.432490 4.215985 2.460315 7.386490 6.263973 2.554876 2.513326 7.650106 7.320061 0.000000 5.464222 2.754348 3.378893 4.533988 4.420467 2.796012 5.667744 2.166245 5.559474 2.180402 6.311986 1.108962 5.423596 2.761928 5.973644 3.471109 3.905125 7.106869 5.094877 8.166701 6.207257 4.335721 5.043565 4.124919 2.591993 3.809285 6.536596 3.681013 3.077797 6.376969 5.392150 2.507752 3.097815 7.195649 6.834461 1.788236 0.000000 4.307403 4.369666 2.941108 2.245916 3.016641 3.283527 2.905515 5.187157 3.572834 4.302402 3.019141 5.410863 1.099221 6.618877 2.121684 7.659499 8.829382 2.711889 9.932169 3.651688 10.970597 3.116183 2.414810 4.001160 4.065969 2.650744 3.076459 4.625729 5.045160 4.112701 4.495838 4.925202 4.061017 4.001947 2.420716 6.231560 5.958730 0.000000 4.844538 2.724725 4.131189 5.132076 4.952295 4.473622 5.658894 2.180096 5.471169 4.186992 6.264703 2.782994 6.462294 1.106148 7.210679 2.168989 2.686437 8.546658 4.118683 9.727942 5.356311 4.876606 5.929437 4.636957 4.347347 5.577579 6.584013 3.001477 3.083641 6.301500 4.826010 4.865793 4.783651 6.837859 7.112267 3.150595 2.511820 7.037633 0.000000 3.545210 2.594839 4.032350 4.558128 4.893403 4.872681 4.684268 2.165818 4.984642 4.691403 5.445129 3.504427 6.034478 1.112031 6.787169 2.141930 3.231095 8.203943 4.477838 9.434670 5.641128 4.204770 5.931382 4.907755 5.072488 5.890593 5.493824 2.290928 2.528225 5.916684 4.221174 5.616049 4.948124 5.823027 6.414830 3.850984 3.733947 6.695781 1.783752 0.000000 0.990542 3.764443 3.984972 3.310861 4.290670 5.472424 2.031912 4.399297 3.405827 5.968258 2.682999 5.795323 4.483161 4.830180 5.360064 5.765426 7.087722 6.621566 8.130137 7.768293 9.145486 3.425649 5.005524 5.034176 6.094917 5.933679 2.357691 2.896075 4.030637 4.263662 3.044257 7.067415 5.749761 2.490059 3.647654 6.422737 6.388061 4.933277 5.536967 4.086972 0.000000 4.608128 4.855727 3.962554 2.758277 5.069897 3.975251 3.771727 4.766137 5.685155 3.810013 4.941178 4.831413 2.130239 6.200047 1.100753 6.664607 7.811040 2.158795 8.560743 3.292879 9.371268 2.368294 4.956465 5.953625 5.076955 3.667685 3.522809 5.191128 4.083304 6.578114 6.199338 4.396549 2.852071 5.759983 4.815200 5.135409 5.791957 3.096123 6.944642 6.452994 5.333513 0.000000 4.936919 4.197150 5.318665 5.452129 6.626044 5.691920 5.926878 2.885298 6.988094 4.801986 7.118523 3.575496 6.697625 2.232095 6.962676 1.100396 2.126518 8.314617 2.719894 9.491105 3.662362 4.621500 7.484221 6.785060 6.119291 6.616977 6.428290 4.260574 2.581465 8.032967 6.447385 5.531431 4.716384 7.592012 7.941287 3.144365 4.163641 7.618963 3.135976 2.586879 5.542584 6.264401 0.000000 6.872887 4.989416 6.291635 7.130791 7.291298 6.306260 7.776223 3.945718 7.890849 5.518779 8.579344 3.985690 8.372656 2.768084 8.855814 2.128382 1.100167 10.150708 2.160115 11.293111 3.293384 6.614407 8.197073 6.963084 6.189125 7.373225 8.572233 5.306476 4.510651 8.742010 7.246550 5.899354 6.007285 9.139092 9.412327 3.632976 3.718562 9.081434 2.442867 3.496732 7.528172 8.370235 3.098868 0.000000 8.223913 8.409430 7.069348 6.149067 7.483917 6.690385 6.913288 8.679054 8.143222 6.972275 7.352053 8.410039 4.681740 10.213373 3.742932 10.821088 11.878758 2.312243 12.647067 1.074437 13.429408 6.364128 6.731086 8.327229 7.516516 5.736485 6.485554 8.818531 8.238351 8.590229 9.053369 7.046337 6.316202 8.116410 6.575744 8.811477 9.121673 4.579584 10.762574 10.503920 8.783047 4.325895 10.525452 12.299868 0.000000 9.516510 8.438205 9.568109 9.867129 10.875106 9.508003 10.498166 7.047661 11.410307 8.276978 11.681342 7.001118 10.951956 6.151221 10.975343 4.682754 3.744355 12.167595 2.312248 13.217327 1.074404 8.984187 11.697959 10.810088 9.712769 10.417836 10.955071 8.657589 6.964925 12.403341 10.814337 8.519493 8.287172 12.165059 12.482756 6.097481 7.207210 11.898574 6.430677 6.669067 10.060205 10.138835 4.589324 4.327048 14.156092 0.000000 C19H25NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,15,16,10,9,14,12,13,11,6,5,8,4,7,3,2,1/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,12.3/rA:46ONCCCCCCCCCCC3CC3C3C3C2C2C2C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s6;s7s9;s8s10;s4;s8;s13;s14;s16;s15;s17;s18;s19;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s1;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4471463 0.1523936 0.1328900 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= 15576 NPrTT= 78331 LenC2= 13653 LenP2D= 43265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.21D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 248 248 248 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.238348462339 -867.381107989361 -0.142759527022 -867.598382398543 -0.217274409182 -867.617385448581 -0.019003050038 -867.624985288200 -0.007599839619 -867.627453161279 -0.002467873079 -867.627714247848 -0.000261086569 -867.627733944785 -0.000019696937 -867.627738465556 -0.000004520771 -867.628090520241 -0.000352054685 -867.628091406157 -0.000000885916 -867.628090752463 0.000000653694 -867.628091612060 -0.000000859597 -867.628091632680 -0.000000020620 -867.628091635049 -0.000000002369 -867.628091635508 -0.000000000459 -867.628091635531 -0.000000000023 -867.628091635515 0.000000000015 -867.628091636 18 8.628717670491e+02 -5.301477242403e+03 1.928485127921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542542. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.38D+02 1.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.30D+02 3.16D+00. 138 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.85D+00 1.37D-01. 138 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.40D-04 1.88D-03. 71 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 9.38D-08 3.30D-05. 4 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.84D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.07D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.238 -13.358 221.889 -4.126 -10.891 158.830 499.454 -30.523 404.073 -8.973 -36.679 273.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5121.300S Tue Aug 1 02:31:24 2017 -18.77171 -13.96469 -9.96012 -9.93295 -9.92583 -9.91952 -9.91872 -9.91795 -9.91719 -9.91237 -9.91163 -9.90979 -9.90577 -9.90343 -9.89970 -9.89560 -9.89511 -9.88756 -9.88501 -9.88197 -9.88017 -0.93607 -0.82538 -0.75899 -0.73607 -0.72731 -0.70277 -0.69703 -0.68719 -0.66822 -0.65121 -0.62961 -0.60702 -0.57039 -0.55874 -0.54294 -0.53491 -0.51381 -0.49794 -0.48157 -0.47598 -0.46833 -0.45779 -0.44396 -0.43698 -0.42770 -0.42138 -0.41133 -0.40078 -0.38987 -0.38655 -0.37674 -0.37524 -0.35805 -0.35224 -0.34730 -0.34115 -0.33512 -0.32434 -0.32076 -0.31637 -0.30551 -0.30123 -0.29511 -0.29228 -0.28516 -0.28311 -0.27299 -0.27012 -0.26195 -0.24966 -0.24208 -0.23585 -0.23365 -0.21086 -0.20166 -0.16104 -0.06348 -0.05453 0.00360 0.01043 0.02879 0.06267 0.07247 0.07752 0.08344 0.09240 0.09626 0.09716 0.10380 0.10514 0.10873 0.11088 0.11447 0.11812 0.12164 0.13170 0.13537 0.13647 0.14265 0.14627 0.15255 0.15561 0.16051 0.16187 0.16791 0.17172 0.17515 0.17952 0.18354 0.19412 0.19600 0.19680 0.20180 0.20560 0.21151 0.21740 0.21961 0.22671 0.23298 0.23463 0.23660 0.24147 0.25024 0.25326 0.25805 0.26249 0.26949 0.27824 0.28131 0.28696 0.29009 0.29275 0.29812 0.30412 0.31218 0.31923 0.33214 0.34184 0.34439 0.34941 0.36262 0.36492 0.36927 0.37653 0.38056 0.38341 0.38983 0.40012 0.40615 0.41051 0.41673 0.41777 0.42187 0.42605 0.44352 0.44882 0.45525 0.46711 0.47309 0.47740 0.48462 0.49704 0.49965 0.50125 0.51176 0.51534 0.51553 0.52336 0.53214 0.54515 0.54899 0.56468 0.56711 0.57069 0.59085 0.60312 0.61989 0.62254 0.64978 0.67089 0.68207 0.69564 0.73484 0.75617 0.77154 0.78430 0.80044 0.82862 0.84553 0.85001 0.85200 0.86833 0.87741 0.89972 0.90144 0.90543 0.92160 0.94037 0.95049 0.95261 0.96758 0.98368 0.98779 1.00068 1.02001 1.02470 1.04178 1.05632 1.06752 1.07642 1.09117 1.11280 1.12119 1.13445 1.15222 1.16731 1.17226 1.19443 1.20391 1.21093 1.22905 1.23594 1.24385 1.26196 1.29159 1.30056 1.31282 1.35373 1.36360 1.37969 1.40357 1.40584 1.43892 1.45614 1.48743 1.52650 1.64597 1.77950 22.33156 22.35178 22.45949 22.50792 22.54847 22.56431 22.61581 22.62208 22.62701 22.66793 22.67893 22.68935 22.69507 22.70735 22.71654 22.72608 22.73987 22.76367 22.76863 31.61168 41.51355 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 O N 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 -0.467582 -0.377235 0.348058 -0.228923 -0.503666 -0.463165 -0.138741 -0.041032 -0.406012 -0.445153 -0.464858 -0.386182 -0.193002 -0.549877 -0.355139 -0.122903 -0.325804 0.173557 0.171412 -0.485212 -0.483304 0.234519 0.197811 0.227640 0.203316 0.219186 0.222851 0.275319 0.187339 0.207753 0.210068 0.211974 0.204987 0.208876 0.217173 0.214898 0.191113 0.274423 0.227957 0.206464 0.341836 0.229814 0.243669 0.232411 0.277683 0.275679 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 O N C C C C C C C C C C C C C C C C C C C -0.125746 -0.101915 0.348058 0.005596 -0.078215 -0.040662 0.084110 0.146307 0.011809 -0.028191 -0.038809 0.019830 0.081421 -0.115456 -0.125325 0.120766 -0.093393 0.173557 0.171412 -0.207529 -0.207624 0.00000 -9.78406323e-01 -7.71834708e-01 -4.14741975e-01 3.07238481e+02 -1.33581121e+01 2.21888517e+02 -4.12584844e+00 -1.08907578e+01 1.58830238e+02 -10.8289 -0.0006 0.0004 0.0007 7.1636 11.3080 25.4488 30.5864 50.5140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0757 30.5199 50.3993 51.6400 80.5780 90.4285 103.2928 109.1359 124.0245 150.6349 165.5760 178.4678 219.1690 227.1823 247.2809 274.7643 287.1209 295.9186 310.0469 319.4235 320.7809 359.2966 369.3635 401.4868 415.0636 435.0407 443.0319 466.8635 473.0267 501.1849 504.3956 522.0678 570.0399 584.3966 599.1271 600.2952 610.5754 644.8901 647.2547 652.5837 716.3101 753.5890 783.4972 804.5025 837.5205 844.8521 850.2783 866.1132 883.6757 905.1833 912.7577 926.7452 935.6891 955.6462 969.1040 979.5050 983.8847 1006.3443 1011.9800 1024.8626 1044.0392 1062.8727 1072.4202 1078.6295 1085.0220 1100.1819 1110.9326 1116.3370 1130.0375 1138.5921 1150.3441 1171.0009 1190.4445 1208.9963 1215.1306 1224.2466 1244.5189 1258.5182 1264.0304 1280.1158 1284.9121 1288.5252 1291.6662 1297.7513 1307.7496 1317.0492 1331.2668 1334.8024 1336.1948 1340.3753 1347.8336 1350.1756 1354.9723 1359.8773 1378.3608 1446.3757 1447.9272 1456.5552 1461.9913 1467.1113 1472.3344 1473.2239 1512.4362 1625.0513 1640.3678 2117.6813 2118.5851 2834.0910 2948.4654 2958.9409 2971.4092 2972.6142 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