Gaussian 09 GINC-KIMIK2026 CBGUSER 000053009 EM64L-G09RevD.01 18-May-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 288.2567999999998 0 1 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31616.inp" -scrdir="/scratch/" chk=000053009.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 000053009 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 2 3 8 25 4 9 26 6 7 5 27 28 6 29 30 11 10 14 31 32 33 34 35 36 12 13 12 37 38 15 18 16 39 16 17 40 19 21 20 41 20 22 42 23 43 24 44 24 45 46 1.5499 1.5333 1.5394 1.0965 1.5285 1.5347 1.0985 1.4096 1.4406 1.522 1.0967 1.0968 1.5086 1.0972 1.0976 1.3922 1.4217 1.4031 1.0947 1.0952 1.0952 1.094 1.0954 1.0952 1.4126 1.4511 1.3928 1.088 1.0866 1.4217 1.4123 1.3953 1.087 1.4028 1.446 1.087 1.4143 1.4206 1.394 1.0867 1.3899 1.4063 1.0885 1.3982 1.0869 1.3903 1.0886 1.3851 1.0861 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 4 4 9 1 1 6 2 2 2 5 5 27 4 4 4 6 6 29 3 3 5 3 3 10 1 1 1 31 31 32 2 2 2 34 34 35 7 7 12 6 6 12 10 10 11 10 10 15 7 7 16 13 13 16 14 14 15 15 15 19 13 13 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 8 25 8 25 25 4 9 26 9 26 26 6 7 7 5 27 28 27 28 28 6 29 30 29 30 30 5 11 11 10 14 14 31 32 33 32 33 33 34 35 36 35 36 36 12 13 13 12 37 37 11 38 38 15 18 18 16 39 39 16 17 17 15 40 40 19 21 21 20 41 41 20 22 22 19 42 42 23 43 43 24 44 44 24 45 45 23 46 46 113.6592 110.3601 105.8546 109.5666 109.1588 108.0358 110.5132 111.6067 108.6271 111.8478 107.834 106.1971 118.8337 121.2877 119.8568 111.9979 109.5766 110.5718 109.1805 109.5269 105.7893 114.7927 108.4123 108.9954 109.6179 107.8237 106.9176 123.5945 119.1051 117.198 120.8445 122.495 116.6601 111.72 112.0542 110.7553 106.7794 107.1738 108.1205 112.6159 110.3726 110.5695 107.5652 107.9657 107.5634 116.5708 120.7597 122.6694 120.8508 120.319 118.8284 122.7667 121.5647 115.6657 120.7619 122.7701 116.468 122.5871 121.4865 115.9264 116.6981 121.1595 122.1423 122.5315 115.9628 121.5056 119.2266 124.7108 116.0626 122.8829 121.5157 115.6013 119.4757 121.0959 119.4285 120.7872 118.3841 120.8287 122.4963 121.1947 116.309 120.9957 120.5539 118.4503 119.9447 119.9153 120.14 119.4048 120.2511 120.3442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 25 25 25 2 2 8 8 25 25 2 2 2 3 3 3 25 25 25 1 1 1 9 9 9 26 26 26 1 1 1 4 4 4 26 26 26 1 1 7 7 1 1 6 6 2 2 2 27 27 27 28 28 28 4 4 29 29 30 30 3 3 5 5 3 3 14 14 3 3 10 10 7 7 13 13 7 7 12 12 6 6 37 37 10 10 18 18 10 10 15 15 7 7 39 39 13 13 17 17 13 13 16 16 15 15 21 21 15 15 19 19 13 13 41 41 17 17 22 22 17 17 20 20 17 17 43 43 19 19 44 44 21 21 45 45 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 9 26 4 9 26 4 9 26 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 5 27 28 5 27 28 5 27 28 34 35 36 34 35 36 34 35 36 5 11 5 11 10 14 10 14 6 29 30 6 29 30 6 29 30 3 11 3 11 3 11 12 37 12 37 12 13 12 13 16 39 16 39 11 38 11 38 15 18 15 18 10 38 10 38 16 17 16 17 20 41 20 41 15 40 15 40 14 40 14 40 19 21 19 21 20 22 20 22 23 43 23 43 19 42 19 42 18 42 18 42 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -49.5674 75.5709 -167.6785 73.9773 -160.8843 -44.1337 -169.3625 -44.2241 72.5264 23.6654 -158.039 -100.3106 77.985 141.5681 -40.1363 172.2791 -67.9412 52.8821 -61.8351 57.9446 178.7678 56.983 176.7627 -62.4141 58.3512 -62.9642 -179.1917 -66.6503 172.0343 55.8068 176.9463 55.6309 -60.5966 -58.6782 61.55 -179.5571 65.7151 -174.0566 -55.1638 -176.8939 -56.6656 62.2272 -5.8173 177.9687 175.8621 -0.3519 -177.5904 2.6557 0.6881 -179.0658 -40.4328 -163.3588 80.604 81.1106 -41.8154 -157.8525 -163.4827 73.5913 -42.4458 14.2386 -169.4804 136.5149 -47.2041 -107.4383 68.8427 -0.3323 179.1709 -176.787 2.7162 -0.3237 179.7672 179.444 -0.4651 -179.8662 0.072 0.3702 -179.6916 -0.3731 -179.7223 179.5341 0.1849 0.2878 -179.7176 -179.6156 0.379 0.7191 -179.8961 -178.7914 0.5934 0.011 179.9677 -179.984 -0.0273 -179.9954 0.0669 -0.0006 -179.9383 -0.0819 179.903 179.9767 -0.0384 -0.1152 179.9008 179.9285 -0.0555 0.0327 -179.9724 179.9871 -0.0181 -0.0094 -179.9837 179.9953 0.021 179.9903 -0.005 -0.0147 179.99 0.0237 -179.9866 179.9648 -0.0455 -0.018 179.9925 179.9567 -0.0328 -0.0103 179.9926 -179.9846 0.0182 -0.0028 179.9999 179.9927 -0.0047 -0.0081 -179.9967 179.9891 0.0005 0.0144 -179.997 -179.9882 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 90670 LenC2= 15116 LenP2D= 47903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00301 0.00459 0.00784 0.01029 0.01355 0.01559 0.01596 0.01724 0.01738 0.01765 0.01828 0.01859 0.01919 0.01945 0.01985 0.02009 0.02041 0.02057 0.02072 0.02076 0.02085 0.02098 0.02104 0.02127 0.02190 0.02192 0.02195 0.02210 0.02253 0.02459 0.02837 0.03308 0.04020 0.04523 0.04752 0.04829 0.04910 0.05381 0.05406 0.05409 0.05484 0.05503 0.05837 0.06298 0.08001 0.08186 0.09641 0.10901 0.12630 0.13318 0.15099 0.15770 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16026 0.16046 0.16137 0.17494 0.19502 0.22000 0.22368 0.22532 0.22651 0.22689 0.23756 0.24394 0.24476 0.24689 0.24898 0.24927 0.25039 0.25739 0.26960 0.28428 0.28623 0.28960 0.29072 0.29841 0.31202 0.33790 0.33924 0.33973 0.34060 0.34105 0.34174 0.34202 0.34213 0.34252 0.34355 0.34398 0.34503 0.34946 0.34982 0.35056 0.35165 0.35178 0.35184 0.35201 0.35289 0.35345 0.35440 0.36746 0.36879 0.37611 0.38298 0.38720 0.38934 0.40182 0.40616 0.42278 0.43193 0.43432 0.43801 0.44105 0.44799 0.45347 0.45408 0.45811 0.46272 0.46630 0.47378 0.49906 RFO step: Lambda=-4.86620185D-07. 1 2 3 0.00153981 0.00000178 0.00000000 0.00000141 0.00000068 0.00000068 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 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 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0.00022 0.00018 -0.00017 -0.00022 -0.00014 0.00009 -0.00004 0.00019 -0.00010 -0.00033 0.00008 -0.00015 -0.00041 -0.00036 -0.00059 -0.00054 0.00017 0.00014 0.00013 0.00010 -0.00011 -0.00027 -0.00006 -0.00022 -0.00006 -0.00009 -0.00001 -0.00005 0.00006 0.00009 0.00009 0.00012 -0.00005 -0.00004 -0.00008 -0.00007 -0.00003 -0.00007 0.00013 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 0.00008 0.00009 0.00013 0.00013 2.94623 2.90284 2.94229 2.09607 2.92632 2.92460 2.09755 2.66468 2.73820 2.91324 2.09190 2.09200 2.88198 2.09304 2.09761 2.70047 2.73104 2.72684 2.08620 2.08734 2.09082 2.08854 2.09019 2.09071 2.70323 2.76472 2.63280 2.07404 2.06560 2.70941 2.72888 2.61784 2.06621 2.71961 2.76371 2.06672 2.72790 2.70559 2.61599 2.06566 2.72044 2.70283 2.07221 2.64680 2.06698 2.64220 2.07227 2.69490 2.07050 2.06998 1.96432 1.94144 1.85626 1.93220 1.89203 1.87301 1.92238 1.94705 1.86882 1.95707 1.88450 1.88026 2.10641 2.09480 2.08160 1.94086 1.90868 1.92081 1.91314 1.91698 1.86168 1.98681 1.92061 1.91209 1.90897 1.88763 1.84186 2.14557 2.08176 2.05538 2.11112 2.12056 2.05150 1.94755 1.93860 1.92840 1.87058 1.88902 1.88734 1.95051 1.93337 1.93848 1.87371 1.88425 1.88060 2.05491 2.09888 2.12939 2.12864 2.06819 2.08635 2.10813 2.10406 2.07099 2.09652 2.11865 2.06801 2.12917 2.08544 2.06853 2.06231 2.09889 2.12199 2.12792 2.06655 2.08872 2.08095 2.14830 2.05393 2.12474 2.08947 2.06898 2.07827 2.09492 2.11000 2.11550 2.09853 2.06915 2.11952 2.09616 2.06750 2.10994 2.07158 2.10167 2.10291 2.09079 2.08948 2.08516 2.10341 2.09461 -0.87103 1.31407 -2.91592 1.30881 -2.78928 -0.73607 -2.94036 -0.75526 1.29794 0.39211 -2.77902 -1.79278 1.31927 2.44034 -0.73080 3.12423 -1.07284 1.02168 -0.96119 1.12492 -3.06375 1.10050 -3.09658 -1.00206 1.06434 -1.05091 -3.09057 -1.11503 3.05291 1.01325 3.09946 0.98421 -1.05545 -1.00069 1.08783 -3.10608 1.16500 -3.02966 -0.94040 -3.04698 -0.95846 1.13081 -0.08279 3.09304 3.08812 -0.01923 -3.09078 0.05562 0.02169 -3.11510 -0.74604 -2.89592 1.36971 1.36660 -0.78328 -2.80083 -2.87654 1.25676 -0.76079 0.26085 -2.91449 2.41707 -0.75827 -1.86847 1.23937 0.00387 -3.13568 -3.10525 0.03839 -0.00829 3.13603 3.12867 -0.01019 -3.14149 0.01020 0.00476 -3.12674 -0.00734 3.13608 3.13147 -0.00829 0.00518 -3.13635 -3.13356 0.00810 0.00982 -3.13358 -3.13384 0.00595 0.00539 -3.13984 -3.13626 0.00169 3.14037 -0.00026 -0.00116 3.14139 0.00607 -3.13368 3.13766 -0.00209 -0.01113 3.12860 3.13416 -0.00930 -0.00115 3.13901 3.13668 -0.00635 0.00003 3.14099 -3.14020 0.00076 -3.14085 -0.00031 -0.00067 3.13987 0.00004 -3.14067 3.14069 -0.00002 0.00052 3.14125 -3.14043 0.00029 -0.00034 -3.14157 3.14061 -0.00062 0.00014 3.14140 -3.14041 0.00085 -0.00020 -3.14129 3.14102 -0.00006 0.00030 3.14139 -3.14095 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.009251 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079330e-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 R48 R49 R50 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 2 3 8 25 4 9 26 6 7 5 27 28 6 29 30 11 10 14 31 32 33 34 35 36 12 13 12 37 38 15 18 16 39 16 17 40 19 21 20 41 20 22 42 23 43 24 44 24 45 46 1.5589 1.5362 1.557 1.1092 1.5485 1.5476 1.11 1.41 1.4489 1.5418 1.1069 1.107 1.5251 1.1076 1.11 1.4291 1.4452 1.4431 1.1039 1.1046 1.1064 1.1052 1.1061 1.1063 1.4306 1.463 1.3931 1.0976 1.0931 1.4336 1.4442 1.3851 1.0934 1.4392 1.4625 1.0937 1.4436 1.4318 1.3841 1.0931 1.4397 1.4302 1.0966 1.4005 1.0938 1.3981 1.0966 1.4261 1.0956 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 2 2 2 3 3 8 1 1 1 4 4 9 1 1 6 2 2 2 5 5 27 4 4 4 6 6 29 3 3 5 3 3 10 1 1 1 31 31 32 2 2 2 34 34 35 7 7 12 6 6 12 10 10 11 10 10 15 7 7 16 13 13 16 14 14 15 15 15 19 13 13 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 8 25 8 25 25 4 9 26 9 26 26 6 7 7 5 27 28 27 28 28 6 29 30 29 30 30 5 11 11 10 14 14 31 32 33 32 33 33 34 35 36 35 36 36 12 13 13 12 37 37 11 38 38 15 18 18 16 39 39 16 17 17 15 40 40 19 21 21 20 41 41 20 22 22 19 42 42 23 43 43 24 44 44 24 45 45 23 46 46 112.5289 111.2593 106.3588 110.6841 108.4195 107.3188 110.126 111.568 107.0775 112.1244 107.9673 107.7518 120.6647 120.0455 119.2659 111.2021 109.3506 110.0467 109.6227 109.8263 106.6849 113.8593 110.0299 109.5754 109.3514 108.1567 105.518 122.9419 119.2822 117.7492 120.9547 121.5052 117.5396 111.551 111.0837 110.492 107.1815 108.2473 108.1404 111.7517 110.777 111.0535 107.3599 107.9638 107.7578 117.7439 120.2539 122.002 121.9627 118.4826 119.5545 120.7794 120.5392 118.6814 120.1245 121.3781 118.4974 121.9949 119.4593 118.5432 118.1665 120.251 121.5822 121.9164 118.4324 119.6511 119.2327 123.0812 117.6861 121.7349 119.6934 118.5717 119.0736 120.0204 120.906 121.2104 120.2675 118.5221 121.4388 120.0841 118.477 120.8983 118.6688 120.4329 120.4847 119.8059 119.7094 119.4717 120.5197 120.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 8 25 25 25 2 2 8 8 25 25 2 2 2 3 3 3 25 25 25 1 1 1 9 9 9 26 26 26 1 1 1 4 4 4 26 26 26 1 1 7 7 1 1 6 6 2 2 2 27 27 27 28 28 28 4 4 29 29 30 30 3 3 5 5 3 3 14 14 3 3 10 10 7 7 13 13 7 7 12 12 6 6 37 37 10 10 18 18 10 10 15 15 7 7 39 39 13 13 17 17 13 13 16 16 15 15 21 21 15 15 19 19 13 13 41 41 17 17 22 22 17 17 20 20 17 17 43 43 19 19 44 44 21 21 45 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 9 26 4 9 26 4 9 26 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 5 27 28 5 27 28 5 27 28 34 35 36 34 35 36 34 35 36 5 11 5 11 10 14 10 14 6 29 30 6 29 30 6 29 30 3 11 3 11 3 11 12 37 12 37 12 13 12 13 16 39 16 39 11 38 11 38 15 18 15 18 10 38 10 38 16 17 16 17 20 41 20 41 15 40 15 40 14 40 14 40 19 21 19 21 20 22 20 22 23 43 23 43 19 42 19 42 18 42 18 42 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -50.0479 75.1336 -167.1946 74.8215 -159.9971 -42.3253 -168.6203 -43.4389 74.2329 22.5912 -159.1991 -102.5927 75.617 139.948 -41.8423 179.0214 -61.4634 58.5574 -55.0805 64.4348 -175.5444 63.052 -177.4327 -57.4119 60.989 -60.2096 -177.0861 -63.8741 174.9274 58.0508 177.5812 56.3827 -60.4939 -57.399 62.2688 -178.0227 66.664 -173.6682 -53.9597 -174.664 -54.9962 64.7123 -4.7238 177.1976 177.0527 -1.0259 -177.0526 3.2042 1.1821 -178.5611 -42.6162 -165.7702 78.6434 78.4229 -44.7312 -160.3175 -164.669 72.177 -43.4094 14.7986 -167.0951 138.3217 -43.572 -107.2474 70.8589 0.1836 -179.6763 -177.9943 2.1458 -0.4703 179.6736 179.2828 -0.5734 -179.9919 0.592 0.2565 -179.1597 -0.3862 179.6731 179.4672 -0.4734 0.2998 -179.6737 -179.5501 0.4764 0.5435 -179.5148 -179.598 0.3437 0.298 -179.9004 -179.7277 0.0739 179.9175 -0.0251 -0.0564 180.001 0.3557 -179.5518 179.777 -0.1305 -0.6316 179.2748 179.5696 -0.524 -0.0425 179.8723 179.7521 -0.333 -0.0082 179.9573 -179.9277 0.0379 -179.9508 -0.0023 -0.0347 179.9138 0.0059 -179.9417 179.9491 0.0015 0.0268 179.9753 -179.9385 0.01 -0.0167 -179.9964 179.9482 -0.0314 0.0097 179.9932 -179.9396 0.044 -0.0091 -179.9796 179.9702 -0.0003 0.0128 179.9835 -179.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549933 0.000000 1.533327 2.580850 0.000000 2.529649 1.528540 2.951065 0.000000 2.987955 2.528973 2.572173 1.521987 0.000000 2.534304 2.892545 1.409577 2.553046 1.508616 0.000000 2.592465 3.899122 1.440627 4.390315 3.878483 2.466615 0.000000 1.539370 2.536172 2.510326 3.140411 3.816112 3.422779 3.271007 0.000000 2.551382 1.534733 3.234936 2.537293 3.091093 3.451470 4.369742 3.877661 0.000000 3.898643 5.047383 2.489369 5.257967 4.376316 2.871333 1.421728 4.528094 5.407540 0.000000 3.812792 4.271246 2.415421 3.814823 2.476720 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4.896178 4.104460 8.599249 10.664861 10.047718 10.872656 9.027053 9.090658 8.326654 9.185568 9.963760 9.155528 10.167079 10.886525 6.858687 4.400022 7.280734 6.030258 2.459680 0.000000 6.906269 8.388122 6.473511 9.287065 9.018683 7.599596 5.137360 6.978570 8.673354 5.207815 7.624804 6.589396 4.215309 4.001364 2.792277 2.678007 2.194619 4.957797 3.460632 4.672683 1.093802 3.917900 2.149139 3.434665 6.375887 8.849875 9.357312 10.325722 9.687923 9.478367 6.069307 7.723268 7.482934 8.360074 8.335341 9.775255 8.651607 6.991293 4.405958 1.977824 6.040540 5.615865 0.000000 9.906035 11.259268 8.772374 11.639119 10.744777 9.238379 7.376805 10.198361 11.451952 6.376634 8.450664 7.059161 4.937074 7.154212 4.685265 5.977767 3.473887 4.089517 2.180129 2.709569 3.921046 1.096626 3.439989 2.170364 9.751742 12.059333 11.755428 12.666628 11.072693 11.062751 9.384895 10.567602 11.062434 10.746162 11.469091 12.466356 9.080444 6.657954 8.096279 6.202591 4.762674 2.460242 5.014518 0.000000 9.352563 10.833404 8.818556 11.686521 11.312746 9.843904 7.423361 9.396388 11.068967 7.214910 9.669409 8.479846 5.957212 6.412329 4.707114 5.044615 3.459094 6.197090 3.929852 5.369514 2.165059 3.429751 1.095649 2.187003 8.833662 11.315547 11.745186 12.734033 11.921205 11.741583 8.444947 10.087573 9.903081 10.685249 10.718135 12.164612 10.622433 8.644835 6.872046 4.444030 7.264585 5.974510 2.466710 4.344209 0.000000 10.640591 12.091190 9.787507 12.722909 12.070409 10.548110 8.338599 10.792108 12.292943 7.694672 10.033336 8.692460 6.251598 7.684685 5.428200 6.323984 3.966140 5.893643 3.455751 4.664517 3.442718 2.170241 2.190005 1.095370 10.283513 12.737569 12.804336 13.777589 12.537178 12.442652 9.868886 11.328605 11.480617 11.729334 12.104006 13.364367 10.826687 8.537192 8.406251 6.103171 6.795244 4.806405 4.330404 2.509840 2.516937 0.000000 0.6725183 0.1195717 0.1061104 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= 271 271 272 273 273 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 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= 17766 NPrTT= 90670 LenC2= 15102 LenP2D= 47736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.14D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -926.120021174861 -926.266822597452 -0.146801422592 -926.495341761989 -0.228519164536 -926.492381445686 0.002960316303 -926.511228282444 -0.018846836758 -926.513599127011 -0.002370844567 -926.513628617011 -0.000029490000 -926.513642235381 -0.000013618370 -926.513912044199 -0.000269808818 -926.513912035050 0.000000009150 -926.513912685361 -0.000000650311 -926.513913094264 -0.000000408903 -926.513913130742 -0.000000036478 -926.513913131901 -0.000000001159 -926.513913132173 -0.000000000272 -926.513913132162 0.000000000011 -926.513913132198 -0.000000000036 -926.513913132 17 9.227870722337e+02 -5.932020707705e+03 2.191833915652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45256796e-01 6.38033984e-02 -6.12054316e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000134992 -0.002506182 -0.002670121 0.001962523 -0.002811192 0.005355702 -0.011118942 0.000539952 0.002252052 -0.003309865 0.001320666 -0.004780679 -0.002130366 0.001327648 -0.000958284 -0.008358831 0.018813308 0.001490205 -0.016592472 -0.005765352 -0.000427732 0.002892024 0.003818325 -0.003164026 -0.000056276 0.000537577 0.000402308 0.002564486 -0.009468446 -0.000640080 0.020607979 -0.012020730 -0.000218827 -0.000991119 -0.018272888 0.000302939 -0.000719397 0.003137205 0.000248026 0.020502440 0.026537456 0.000122203 0.002893266 -0.003465200 -0.000238546 -0.022529440 0.021134626 0.000076608 0.000663306 0.013342627 0.000160696 0.017100664 -0.022564336 0.000081063 0.015103218 0.003434281 0.000405245 -0.032631262 -0.029171255 -0.000986038 -0.002566102 0.012200980 0.000084663 0.018793224 0.002249926 0.000403665 -0.016401375 0.019794631 -0.000098731 0.016364211 -0.020650078 0.000070609 0.004697586 0.005621227 0.003778452 -0.001137766 0.006750415 -0.004342919 0.000147389 0.002115123 -0.006929353 -0.006362219 -0.000058252 0.002836509 -0.000754556 -0.007039005 -0.001998121 -0.001618440 -0.004720665 0.006040462 0.006626309 0.000802196 -0.001902206 -0.002607922 -0.004581698 -0.002904839 -0.004860114 0.005822130 -0.000419571 0.004364193 -0.005337920 0.002155014 0.002532018 0.005569569 0.003661729 -0.006684814 -0.001356316 0.002817686 -0.003527953 -0.004854418 -0.000374702 0.006814715 -0.002884278 -0.000055838 -0.005701870 0.002638312 0.000077463 0.005194332 0.003483257 0.000312445 -0.006209521 -0.003490147 -0.000160006 0.004522452 -0.002916285 0.000032619 -0.005921927 0.003480122 -0.000073887 -0.000497504 -0.006389162 -0.000082651 0.001822909 0.006128925 0.000118627 0.006985814 -0.000276679 0.000140168 0.032631262 0.008591935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.528890236137 -926.528961316976 -0.000071080839 -926.529270938752 -0.000309621777 -926.529270409673 0.000000529079 -926.529271981699 -0.000001572027 -926.529272108085 -0.000000126386 -926.529272270760 -0.000000162675 -926.529272273793 -0.000000003032 -926.529272273915 -0.000000000123 -926.529272274017 -0.000000000102 -926.529272273936 0.000000000081 -926.529272274 11 9.215379940760e+02 -5.899367222147e+03 2.176243811577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.916556 -9.916084 -9.915013 -9.913644 -9.913031 -9.911141 -9.907519 -9.907168 -9.905786 -9.905218 -9.904343 -9.904205 -9.903917 -9.903770 -9.903165 -9.902137 -9.901045 -9.899389 -9.899318 -9.898319 -9.895858 -9.889914 -9.881556 -9.878373 -0.803612 -0.786700 -0.761726 -0.736672 -0.731028 -0.704634 -0.692564 -0.682697 -0.664467 -0.651488 -0.642540 -0.631674 -0.586762 -0.569488 -0.565535 -0.557029 -0.548618 -0.530909 -0.526123 -0.479569 -0.474583 -0.467074 -0.451549 -0.440950 -0.436981 -0.415996 -0.408654 -0.403759 -0.399611 -0.388531 -0.381991 -0.374486 -0.371043 -0.364823 -0.361599 -0.359088 -0.356476 -0.349694 -0.346078 -0.342610 -0.334271 -0.328734 -0.323046 -0.319912 -0.314121 -0.302683 -0.297526 -0.292141 -0.284240 -0.280744 -0.278583 -0.274005 -0.261002 -0.258942 -0.245674 -0.235924 -0.209434 -0.196796 -0.181575 -0.074110 -0.059114 -0.049460 -0.012019 -0.008663 0.036782 0.055242 0.079577 0.086564 0.093036 0.100116 0.102588 0.106389 0.109853 0.114771 0.121894 0.125821 0.131609 0.133076 0.135346 0.138724 0.144414 0.152157 0.156295 0.158990 0.165912 0.168576 0.170334 0.171986 0.178639 0.181738 0.187422 0.194923 0.200693 0.207458 0.211244 0.212760 0.217592 0.225297 0.226889 0.231313 0.232644 0.238860 0.242754 0.251548 0.253149 0.260845 0.262791 0.268907 0.279567 0.282420 0.285029 0.289696 0.293407 0.295570 0.298419 0.311778 0.313477 0.318111 0.324029 0.330969 0.336895 0.339275 0.346073 0.349361 0.351694 0.356717 0.358759 0.363727 0.367896 0.370618 0.373667 0.380591 0.384476 0.386086 0.388974 0.392485 0.400040 0.402624 0.410504 0.413136 0.414436 0.419161 0.421313 0.423630 0.430744 0.434426 0.437007 0.441526 0.449322 0.457976 0.465885 0.475707 0.478736 0.484158 0.490675 0.499202 0.510404 0.516293 0.519412 0.534091 0.547559 0.564650 0.567957 0.569543 0.577158 0.581249 0.595233 0.606306 0.610092 0.613254 0.623887 0.634583 0.640754 0.643888 0.655652 0.664916 0.674207 0.678256 0.681403 0.714554 0.741461 0.755081 0.773854 0.804917 0.817471 0.840906 0.862521 0.884879 0.894348 0.901220 0.924616 0.929127 0.940045 0.945758 0.951988 0.967890 0.975784 0.980480 0.995125 1.000072 1.004589 1.011928 1.022055 1.039317 1.051830 1.067527 1.085985 1.099213 1.101995 1.117634 1.128039 1.133217 1.147346 1.157495 1.165109 1.174261 1.187579 1.196796 1.206176 1.223672 1.237661 1.253474 1.262015 1.275367 1.294359 1.318236 1.353634 1.377370 1.390698 1.398033 1.417763 1.422769 1.451635 1.510227 1.531848 1.548487 22.272269 22.444627 22.498477 22.531739 22.539015 22.577577 22.596162 22.608619 22.629267 22.634105 22.650304 22.672462 22.675729 22.691355 22.702801 22.709959 22.721186 22.758083 22.766004 22.781898 22.791461 22.804699 22.815316 22.855281 15.953288 15.953197 15.952994 15.953145 15.952994 15.952917 15.953088 15.954074 15.955218 15.955383 15.954306 15.954269 15.953403 15.957725 15.953682 15.953059 15.953177 15.958818 15.953232 15.953690 15.956598 15.957447 15.956371 15.956759 1.461495 1.448536 1.435007 1.444896 1.514529 1.508738 1.568659 1.522429 1.603561 1.601704 1.619246 1.478560 1.429442 1.430271 1.474104 1.442024 1.453493 1.407657 1.472088 1.343060 1.424943 1.169806 1.206670 1.393483 1.173956 1.007300 1.161922 1.287631 1.325623 1.150282 1.238939 1.220690 1.106880 1.381658 1.129729 1.370583 1.087279 1.325185 1.124453 1.194838 1.073080 1.166277 1.248553 1.289070 1.190660 1.287095 1.293450 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0.25021 0.51992 0.25833 0.51659 0.24112 0.51631 0.25740 0.51618 0.25530 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.163495 -0.052533 0.074127 -0.483323 -0.559294 0.320039 0.244143 -0.761743 -0.765652 0.237059 -0.437153 -0.428394 0.213295 -0.494228 0.288348 -0.494162 0.148731 -0.401686 0.441720 -0.528397 -0.346395 -0.444603 -0.264861 -0.253547 0.204840 0.195495 0.214328 0.208806 0.221664 0.233359 0.242157 0.226818 0.215610 0.237872 0.213629 0.213320 0.230955 0.221010 0.240749 0.218791 0.220052 0.233704 0.221751 0.242295 0.226285 0.228514 0.00000 -4.59770066e-01 7.56966576e-02 -9.85493550e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1686 0.1924 -0.0250 1.1846 -122.0087 -126.0814 -149.8059 -0.1487 0.3638 0.1881 10.6233 6.5506 -17.1739 -0.1487 0.3638 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-0.000002249 -0.000176816 0.000084645 0.000012853 -0.000067130 0.000002618 0.000008021 0.000195085 0.000046834 0.000001788 -0.000084000 -0.000024022 0.000004711 -0.000000423 -0.000115356 0.000001798 0.000057900 -0.000022485 0.000005666 0.000016071 0.000064763 0.000000974 0.000031505 0.000002507 0.000004659 0.000024900 -0.000003746 0.000027193 -0.000012843 -0.000016737 -0.000023419 -0.000041736 -0.000015704 -0.000037274 -0.000005108 -0.000001716 0.000037749 -0.000009647 0.000039782 0.000018490 0.000010395 0.000026106 -0.000041962 0.000007104 -0.000012780 -0.000004168 -0.000007507 0.000026458 -0.000006679 0.000003913 0.000009563 0.000000756 0.000002181 0.000023988 0.000011456 -0.000028906 -0.000006167 0.000023923 0.000027009 -0.000017565 -0.000003288 -0.000023460 -0.000019844 0.000011613 0.000032770 0.000028120 0.000000119 -0.000039377 0.000025650 0.000004347 0.000039573 -0.000029001 0.000003666 -0.000052454 -0.000027203 0.000005760 0.000021456 0.000018416 -0.000003137 0.000024056 0.000024640 0.000005379 -0.000015261 0.000028922 0.000000329 0.000019449 -0.000008226 0.000008077 288.2567999999998 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000053009 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21364.inp" -scrdir="/scratch/" chk=000053009-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 000053009 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000059 0.023683 0.005405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.095661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.0561786985 284 664 284 83 83 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 0 288.2567999999998 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558925 0.000000 1.536213 2.573978 0.000000 2.547380 1.548453 2.943111 0.000000 3.024975 2.549828 2.579253 1.541779 0.000000 2.560746 2.908104 1.409985 2.570041 1.525072 0.000000 2.586167 3.898327 1.448927 4.389097 3.893002 2.466762 0.000000 1.557037 2.571933 2.544417 3.189133 3.905161 3.497548 3.269964 0.000000 2.568839 1.547567 3.227356 2.568594 3.088160 3.445723 4.374203 3.918001 0.000000 3.920006 5.072359 2.518370 5.278049 4.403895 2.881707 1.445215 4.556501 5.432511 0.000000 3.867324 4.326437 2.449766 3.870812 2.529339 1.429063 2.817429 4.691155 4.687837 2.454951 0.000000 4.391907 5.210094 2.856554 5.030661 3.831650 2.467910 2.461715 5.118357 5.531374 1.430560 1.393070 0.000000 5.106689 6.382542 3.853849 6.704420 5.866697 4.344562 2.521801 5.596527 6.685310 1.462979 3.802676 2.530820 0.000000 2.974752 4.458884 2.523368 5.288831 5.101054 3.797158 1.443123 3.372793 4.909597 2.469791 4.259948 3.768279 2.849629 0.000000 5.291349 6.711624 4.359527 7.297052 6.708065 5.202944 2.910645 5.632772 7.021786 2.510133 4.964925 3.829483 1.433608 2.469368 0.000000 4.358754 5.838721 3.797074 6.644563 6.342225 4.940377 2.473723 4.626694 6.201248 2.847231 5.108803 4.277203 2.464662 1.385104 1.439241 0.000000 6.714188 8.150187 5.821965 8.758657 8.149133 6.635416 4.373113 6.974785 8.418170 3.851145 6.283301 5.041910 2.511299 3.806918 1.462487 2.532789 0.000000 6.417869 7.601441 5.053111 7.753524 6.726305 5.254048 3.849514 6.912444 7.849365 2.534985 4.366104 2.973146 1.444175 4.293500 2.473158 3.780577 2.859442 0.000000 7.739010 9.112466 6.654136 9.556376 8.756238 7.234310 5.235558 8.052422 9.345778 4.352739 6.607709 5.249424 2.889773 4.976302 2.506941 3.835705 1.443557 2.460420 0.000000 7.577041 8.835656 6.296864 9.074813 8.093228 6.606854 4.992438 7.991575 9.059085 3.807186 5.750220 4.357280 2.470691 5.141195 2.857416 4.296073 2.485217 1.384136 1.439675 0.000000 7.355457 8.832069 6.705135 9.605783 9.168585 7.689204 5.288996 7.495830 9.097110 5.054308 7.509212 6.342820 3.839596 4.382925 2.544526 2.997861 1.431753 4.289931 2.460564 3.777317 0.000000 9.102326 10.497441 8.064833 10.976180 10.186308 8.664514 6.635559 9.362844 10.708812 5.782913 8.016889 6.646851 4.319964 6.262885 3.818252 5.021058 2.489020 3.764771 1.430210 2.496665 2.824489 0.000000 8.755883 10.231055 8.081819 10.992778 10.514648 9.020135 6.653749 8.867831 10.468771 6.301870 8.745903 7.512118 4.981318 5.783244 3.823984 4.398220 2.470479 5.126170 2.834204 4.273865 1.400549 2.439336 0.000000 9.554028 11.001804 8.692159 11.627843 10.983079 9.461845 7.243249 9.727572 11.217167 6.617015 8.976666 7.650058 5.183036 6.604757 4.332831 5.253114 2.870817 4.920620 2.460448 3.777202 2.453942 1.398099 1.426103 0.000000 1.109187 2.152805 2.160335 3.472788 3.936697 3.364897 2.745404 2.164002 2.633308 4.156869 4.555219 4.870655 5.148076 2.670737 5.088128 3.983896 6.440578 6.529965 7.576440 7.580851 6.925978 8.884556 8.316560 9.213571 0.000000 2.163046 1.110031 3.491998 2.165712 3.494125 3.946432 4.724350 2.637175 2.162095 5.994896 5.374891 6.230811 7.244183 5.053971 7.432007 6.419894 8.839564 8.520718 9.890850 9.713565 9.396671 11.247841 10.793470 11.657906 2.544218 0.000000 2.779350 2.181490 3.239052 1.106937 2.179144 2.975171 4.598399 2.839459 3.516994 5.491289 4.200599 5.289979 6.875780 5.431910 7.430070 6.762355 8.871182 7.927153 9.680344 9.225117 9.689881 11.085558 11.067879 11.715892 3.813425 2.466087 0.000000 3.512457 2.190516 3.991084 1.107011 2.181818 3.500453 5.439532 4.137638 2.804072 6.293017 4.696402 5.943907 7.732223 6.327039 8.349933 7.689870 9.812386 8.742509 10.595947 10.079377 10.658331 12.018778 12.046966 12.682288 4.315010 2.503835 1.776070 0.000000 3.924483 3.497961 3.377722 2.184906 1.107649 2.161534 4.573734 4.526363 4.147238 4.867597 2.705029 4.065048 6.304988 5.855144 7.267565 7.033297 8.675543 7.010367 9.166427 8.388447 9.766316 10.587461 11.081678 11.461860 4.916977 4.316802 2.426067 2.603562 0.000000 3.649217 2.950000 3.195353 2.180833 1.110021 2.147800 4.418605 4.772323 2.915327 4.831081 2.875808 4.166710 6.261680 5.624379 7.143523 6.827890 8.561071 7.046177 9.117523 8.408530 9.602191 10.537558 10.931041 11.363438 4.368564 3.917974 3.075327 2.415802 1.765481 0.000000 2.214916 3.540873 2.776005 4.161083 4.628369 3.896617 2.987201 1.103946 4.746329 4.210332 4.866766 4.998046 5.024619 2.788534 4.890605 3.864539 6.147912 6.354877 7.263874 7.320701 6.594171 8.521442 7.939160 8.821816 2.539044 3.682839 3.795724 5.167593 5.201576 5.508776 0.000000 2.209476 2.844443 2.843291 2.890054 3.592422 3.394889 3.719191 1.104562 4.341029 4.800743 4.525265 5.108507 5.929936 4.116605 6.161575 5.334280 7.512835 7.127839 8.469750 8.267368 8.147694 9.800744 9.501235 10.264368 3.095671 2.942477 2.208394 3.817986 3.968433 4.597258 1.777403 0.000000 2.203322 2.812844 3.506367 3.624628 4.644106 4.453048 4.233229 1.106394 4.107366 5.583404 5.722848 6.190196 6.566460 4.109812 6.459686 5.314374 7.747551 7.921842 8.910853 8.953548 8.117860 10.178945 9.473621 10.434777 2.487330 2.424385 3.261607 4.381887 5.293129 5.436202 1.791003 1.790293 0.000000 2.820262 2.210009 2.923197 2.897930 2.825246 2.952697 3.941059 4.329734 1.105209 4.787276 3.982253 4.775615 6.032200 4.656870 6.502215 5.865433 7.882572 7.093524 8.696754 8.315025 8.670221 10.063272 10.015554 10.658284 2.902531 3.098722 3.910057 3.251402 3.901508 2.435184 5.015127 4.720918 4.749255 0.000000 2.844483 2.198338 3.696921 3.527279 4.114809 4.233430 4.605787 4.131489 1.106052 5.768174 5.446405 6.098936 6.873407 4.827435 6.999177 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2.645573 5.091548 3.966543 6.580145 6.408937 7.616806 7.549215 5.950339 7.294171 6.224447 6.837836 4.742687 4.915736 5.998360 6.100698 7.252110 5.700735 7.106257 7.270154 2.459056 0.000000 2.589538 4.052023 2.752682 5.107144 5.236387 4.152961 2.197772 2.863054 4.551963 3.464945 4.908953 4.653354 3.942699 1.093407 3.447101 2.135733 4.667888 5.386300 5.934335 6.201875 5.000274 7.154908 6.384606 7.352443 2.026549 4.444424 5.227710 6.093295 6.071255 5.775329 2.344187 3.806809 3.361182 4.533096 4.310106 5.643919 5.990394 5.619316 0.000000 4.949430 6.428789 4.657457 7.378767 7.233576 5.896055 3.450847 5.076595 6.774013 3.940629 6.168272 5.370246 3.458704 2.134743 2.196577 1.093669 2.762097 4.664685 4.195230 4.948565 2.660591 5.160504 4.004913 5.095201 4.407429 6.872060 7.467697 8.403547 7.967730 7.722561 4.246575 5.886888 5.584471 6.546313 6.460791 7.878816 7.248942 6.024955 2.428279 0.000000 6.654612 7.688370 5.183244 7.642404 6.460203 5.084840 4.201082 7.213965 7.919030 2.763671 3.966848 2.632188 2.201016 4.941076 3.465372 4.661316 3.952398 1.093096 3.440901 2.134923 5.382463 4.630377 6.185037 5.876451 6.903865 8.669324 7.836674 8.574024 6.613465 6.722891 6.777042 7.297025 8.272067 7.099205 8.312075 8.779578 4.399184 1.940353 6.023692 5.620070 0.000000 8.547684 9.752730 7.206735 9.894639 8.817655 7.374681 5.965978 8.975419 9.950670 4.689732 6.377040 5.000773 3.464573 6.211331 3.954010 5.392642 3.471654 2.156030 2.186980 1.096599 4.645035 2.710747 4.896178 4.104459 8.599249 10.664861 10.047718 10.872656 9.027054 9.090659 8.326655 9.185568 9.963760 9.155528 10.167079 10.886525 6.858687 4.400022 7.280734 6.030258 2.459680 0.000000 6.906269 8.388122 6.473511 9.287065 9.018683 7.599596 5.137360 6.978570 8.673355 5.207814 7.624803 6.589396 4.215310 4.001364 2.792277 2.678008 2.194620 4.957797 3.460632 4.672684 1.093802 3.917901 2.149139 3.434665 6.375887 8.849876 9.357312 10.325723 9.687923 9.478368 6.069307 7.723268 7.482934 8.360074 8.335341 9.775255 8.651607 6.991293 4.405958 1.977824 6.040541 5.615865 0.000000 9.906034 11.259267 8.772373 11.639118 10.744776 9.238379 7.376804 10.198360 11.451952 6.376633 8.450663 7.059160 4.937073 7.154211 4.685265 5.977766 3.473886 4.089516 2.180128 2.709569 3.921046 1.096625 3.439989 2.170365 9.751741 12.059332 11.755427 12.666628 11.072693 11.062751 9.384895 10.567601 11.062433 10.746161 11.469090 12.466356 9.080444 6.657953 8.096278 6.202591 4.762674 2.460241 5.014518 0.000000 9.352562 10.833404 8.818556 11.686521 11.312745 9.843904 7.423361 9.396388 11.068967 7.214910 9.669408 8.479847 5.957212 6.412329 4.707114 5.044616 3.459094 6.197090 3.929853 5.369514 2.165059 3.429751 1.095649 2.187003 8.833662 11.315548 11.745185 12.734033 11.921205 11.741583 8.444947 10.087573 9.903080 10.685249 10.718135 12.164612 10.622433 8.644835 6.872045 4.444030 7.264585 5.974509 2.466710 4.344209 0.000000 10.640591 12.091190 9.787507 12.722908 12.070409 10.548110 8.338599 10.792107 12.292943 7.694672 10.033335 8.692461 6.251598 7.684685 5.428201 6.323984 3.966140 5.893643 3.455752 4.664518 3.442718 2.170241 2.190005 1.095369 10.283513 12.737569 12.804335 13.777590 12.537178 12.442653 9.868886 11.328605 11.480617 11.729334 12.104006 13.364367 10.826687 8.537191 8.406251 6.103171 6.795244 4.806405 4.330404 2.509840 2.516937 0.000000 C24H22 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 0 288.2567999999998 AuxInfo=1/0/N:9,8,24,23,22,21,4,5,20,11,18,12,16,14,2,1,19,6,17,15,13,10,7,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s2;s7;s6;s10s11;s10;s7;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s21;s22s23;s1;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6725184 0.1195717 0.1061104 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= 17766 NPrTT= 90670 LenC2= 15102 LenP2D= 47736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.14D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -926.166681221062 -926.300598469572 -0.133917248510 -926.511067399698 -0.210468930126 -926.507762757613 0.003304642084 -926.526613234870 -0.018850477257 -926.528904968815 -0.002291733945 -926.528941007964 -0.000036039149 -926.528953642073 -0.000012634109 -926.529271257847 -0.000317615774 -926.529271513646 -0.000000255799 -926.529271908043 -0.000000394397 -926.529272221116 -0.000000313073 -926.529272254795 -0.000000033679 -926.529272256545 -0.000000001750 -926.529272256785 -0.000000000240 -926.529272256832 -0.000000000047 -926.529272257 16 9.215380033012e+02 -5.899367296002e+03 2.176243841745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518683. 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= 40470 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= 1.67D-14 1.00D-09 XBig12= 1.27D+03 1.68D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.95D+02 1.80D+00. 138 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.11D+00 9.16D-02. 138 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.67D-04 1.04D-03. 79 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.85D-08 1.62D-05. 11 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D-11 1.97D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.43D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.909 23.851 263.272 -4.737 -1.293 130.968 844.846 65.968 599.962 -13.627 -7.612 209.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5593.400S 2017-05-18T03:08:46.000+02:00 -9.91656 -9.91608 -9.91501 -9.91364 -9.91303 -9.91114 -9.90752 -9.90717 -9.90579 -9.90522 -9.90434 -9.90420 -9.90392 -9.90377 -9.90316 -9.90214 -9.90105 -9.89939 -9.89932 -9.89832 -9.89586 -9.88991 -9.88156 -9.87837 -0.80361 -0.78670 -0.76173 -0.73667 -0.73103 -0.70463 -0.69256 -0.68270 -0.66447 -0.65149 -0.64254 -0.63167 -0.58676 -0.56949 -0.56554 -0.55703 -0.54862 -0.53091 -0.52612 -0.47957 -0.47458 -0.46707 -0.45155 -0.44095 -0.43698 -0.41600 -0.40865 -0.40376 -0.39961 -0.38853 -0.38199 -0.37449 -0.37104 -0.36482 -0.36160 -0.35909 -0.35648 -0.34969 -0.34608 -0.34261 -0.33427 -0.32873 -0.32305 -0.31991 -0.31412 -0.30268 -0.29753 -0.29214 -0.28424 -0.28074 -0.27858 -0.27401 -0.26100 -0.25894 -0.24567 -0.23592 -0.20943 -0.19680 -0.18157 -0.07411 -0.05911 -0.04946 -0.01202 -0.00866 0.03678 0.05524 0.07958 0.08656 0.09304 0.10012 0.10259 0.10639 0.10985 0.11477 0.12189 0.12582 0.13161 0.13308 0.13535 0.13872 0.14441 0.15216 0.15630 0.15899 0.16591 0.16857 0.17033 0.17198 0.17864 0.18174 0.18742 0.19492 0.20069 0.20746 0.21124 0.21276 0.21759 0.22530 0.22689 0.23131 0.23264 0.23886 0.24275 0.25155 0.25315 0.26084 0.26279 0.26890 0.27957 0.28242 0.28503 0.28970 0.29341 0.29557 0.29841 0.31178 0.31348 0.31811 0.32403 0.33097 0.33690 0.33927 0.34607 0.34936 0.35169 0.35672 0.35876 0.36373 0.36790 0.37062 0.37366 0.38059 0.38448 0.38609 0.38897 0.39249 0.40004 0.40263 0.41051 0.41314 0.41444 0.41916 0.42131 0.42363 0.43074 0.43443 0.43701 0.44153 0.44932 0.45797 0.46589 0.47571 0.47874 0.48416 0.49067 0.49920 0.51040 0.51630 0.51941 0.53410 0.54756 0.56466 0.56796 0.56954 0.57717 0.58125 0.59524 0.60631 0.61009 0.61326 0.62389 0.63458 0.64076 0.64389 0.65565 0.66492 0.67421 0.67826 0.68141 0.71456 0.74146 0.75508 0.77386 0.80492 0.81748 0.84091 0.86252 0.88488 0.89435 0.90122 0.92461 0.92913 0.94004 0.94576 0.95198 0.96789 0.97578 0.98048 0.99512 1.00007 1.00459 1.01193 1.02206 1.03932 1.05183 1.06753 1.08598 1.09921 1.10199 1.11763 1.12803 1.13321 1.14733 1.15749 1.16511 1.17425 1.18757 1.19679 1.20617 1.22366 1.23766 1.25347 1.26201 1.27536 1.29436 1.31824 1.35363 1.37737 1.39070 1.39803 1.41776 1.42277 1.45164 1.51022 1.53185 1.54849 22.27227 22.44463 22.49848 22.53174 22.53901 22.57758 22.59616 22.60862 22.62927 22.63410 22.65030 22.67246 22.67573 22.69135 22.70280 22.70996 22.72119 22.75808 22.76600 22.78190 22.79146 22.80470 22.81532 22.85528 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.163624 -0.052422 0.074227 -0.483378 -0.559295 0.320060 0.244045 -0.761717 -0.765652 0.237085 -0.437139 -0.428415 0.213352 -0.494271 0.288416 -0.494200 0.148754 -0.401709 0.441690 -0.528406 -0.346425 -0.444595 -0.264861 -0.253547 0.204859 0.195476 0.214339 0.208804 0.221670 0.233367 0.242153 0.226813 0.215608 0.237871 0.213628 0.213315 0.230955 0.221008 0.240762 0.218793 0.220052 0.233703 0.221752 0.242298 0.226286 0.228514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C 0.041235 0.143054 0.074227 -0.060235 -0.104259 0.320060 0.244045 -0.077143 -0.100837 0.237085 -0.206184 -0.207407 0.213352 -0.253509 0.288416 -0.275407 0.148754 -0.181658 0.441690 -0.294702 -0.124673 -0.202297 -0.038575 -0.025033 0.00000 4.60440873e-01 -7.15985657e-02 -1.07718809e-02 4.66908802e+02 2.38514009e+01 2.63272154e+02 -4.73697140e+00 -1.29308738e+00 1.30967989e+02 -4.7053 -0.0001 0.0006 0.0007 9.9286 10.8367 35.8395 44.9569 81.1524 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 35.8202 44.8711 81.1518 92.8611 119.7161 121.8506 159.4609 180.9823 200.0917 212.9811 227.0119 235.9472 253.8714 264.6740 290.9718 309.5031 340.3347 373.2435 401.5515 423.0672 435.9502 458.9672 463.5468 479.7255 496.5627 509.8881 527.7810 530.7159 540.2783 562.6017 590.3943 606.9033 617.9615 647.8086 681.4748 705.4898 719.9781 754.1862 762.8509 766.1239 791.8032 803.3039 817.9837 826.8098 840.2185 854.8508 863.1841 869.8370 889.9540 893.3719 902.7958 951.3673 955.0659 965.4549 972.2193 973.2870 979.7660 990.8754 993.5977 1001.2738 1032.4055 1037.7768 1054.2304 1064.4995 1087.3916 1112.4009 1129.9947 1149.7938 1158.4285 1176.9428 1187.0897 1195.4670 1202.7133 1205.9897 1230.7710 1234.3250 1252.3351 1256.3897 1272.1428 1274.0949 1285.5573 1303.6333 1325.8605 1334.8931 1345.9917 1351.1066 1365.4177 1373.2518 1389.6435 1390.3373 1401.7786 1406.9358 1412.8837 1434.3267 1445.4167 1452.5507 1463.3938 1467.7162 1473.0603 1476.8965 1486.4578 1489.5853 1492.2128 1528.0184 1531.0374 1578.4959 1597.4333 1610.3260 1621.5847 1628.6284 2960.5883 2966.5553 2971.4195 2973.9805 2978.5008 2991.6251 3012.0229 3042.0427 3064.8809 3071.5003 3073.5799 3082.6260 3111.2826 3121.0911 3125.3114 3131.8868 3141.5159 3152.1637 3155.0130 3164.2610 3169.1322 3170.3449 4.3939 3.8225 3.3228 3.4791 3.4137 4.2047 2.7876 1.7887 2.3530 2.2893 1.4303 2.0447 3.0234 4.2019 3.3419 2.8380 3.4205 2.5516 3.2774 3.6796 3.2024 3.4999 4.4053 3.9081 5.0856 4.8676 3.7768 3.1799 4.8043 4.6557 3.9365 3.5309 3.6871 5.3444 2.8552 3.4803 3.1687 1.6052 1.7417 2.8957 2.5200 2.1114 1.8512 2.0016 1.8672 3.6543 2.7938 3.5051 2.1862 3.0669 2.3143 1.5039 1.5026 1.5268 1.3762 1.9093 1.3884 1.3682 2.0225 1.5922 2.5131 1.9732 2.6430 2.3077 2.2188 1.9148 2.0455 1.3496 1.2199 1.1010 1.7418 1.4320 1.4305 1.7497 2.0570 1.9203 1.7724 1.8813 1.5426 1.6222 1.3371 1.7920 1.8136 1.6725 2.3439 1.5664 1.6325 2.6041 1.2238 1.2598 3.3122 6.1635 2.9758 3.8389 2.4211 1.6351 1.5071 1.0673 1.0616 1.0641 2.0234 1.2506 1.0749 3.4917 4.5726 8.1671 6.6640 6.3027 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