Gaussian 09 GINC-KIMIK2075 CBGUSER 000210843 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 391.76559999999967 0 1 AuxInfo=1/0/N:28,25,26,20,23,24,21,10,11,8,9,14,19,12,17,27,15,22,13,7,18,16,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:53ClSOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s2s13;s13;s2s15;s3s14;s15;s16;s1s17;s18;s21s22;s20;s23s25;s3s4;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27331.inp" -scrdir="/scratch/" chk=000210843.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210843 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 28 28 28 22 16 18 19 27 27 7 8 9 10 11 14 12 13 29 10 30 31 11 32 33 34 35 36 37 15 38 39 16 17 19 40 41 18 20 21 22 42 23 43 44 25 45 24 46 24 26 47 48 26 49 50 28 51 52 53 1.7262 1.7501 1.7557 1.46 1.3776 1.2085 1.5047 1.5027 1.5021 1.5003 1.4996 1.4964 1.5515 1.517 1.1275 1.5412 1.1117 1.111 1.5423 1.1119 1.1114 1.1133 1.1106 1.1107 1.1128 1.4994 1.1104 1.114 1.3974 1.4073 1.5348 1.1127 1.111 1.3959 1.4114 1.4064 1.3922 1.0903 1.4066 1.1049 1.1025 1.3923 1.0888 1.3938 1.0937 1.3989 1.3928 1.0923 1.0897 1.4016 1.0885 1.0883 1.4889 1.1019 1.1016 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 19 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 7 7 7 15 15 38 7 7 16 6 6 6 19 19 40 12 12 18 2 2 13 13 13 22 2 2 15 3 3 3 14 14 43 15 15 25 16 16 24 1 1 17 18 18 26 21 21 22 20 20 26 23 23 25 3 3 4 27 27 27 51 51 52 2 3 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 18 27 8 9 9 11 14 14 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 17 17 19 40 41 40 41 41 18 20 20 13 21 21 22 42 42 15 23 23 14 43 44 43 44 44 25 45 45 24 46 46 17 24 24 26 47 47 22 48 48 26 49 49 25 50 50 4 28 28 51 52 53 52 53 53 115.2387 118.1975 110.7845 111.7237 108.9195 109.3908 111.0191 111.3857 111.7326 111.0732 110.5374 108.1643 106.7996 108.3685 109.1011 112.7431 108.8493 109.7728 108.6389 107.646 109.1848 108.9093 112.7996 108.4774 109.8374 107.5302 109.2053 112.816 108.5462 109.4677 109.4878 107.2588 109.2981 108.4629 112.8271 109.0983 109.3916 107.6894 115.4945 108.2739 109.1841 110.0643 108.7759 104.4766 122.8822 118.0622 119.0076 106.4863 113.9571 111.1317 109.9473 109.2167 106.0729 123.7354 117.9167 118.3447 126.7425 112.1511 120.9173 119.3591 120.4849 120.1558 128.5656 110.4906 120.939 108.7942 101.7781 109.2621 112.8042 112.8295 110.7422 121.0062 119.5575 119.4362 120.1835 120.5144 119.3019 119.0242 118.9061 122.0695 119.9246 120.7199 119.3555 118.4585 120.8557 120.6853 119.9545 120.1317 119.9136 119.8241 120.0957 120.0801 121.9946 108.8911 129.1142 112.458 110.6748 110.7657 107.7654 107.8782 107.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 16 16 27 27 27 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 12 12 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 38 38 39 39 7 7 17 17 7 7 16 16 6 6 6 40 40 40 41 41 41 12 12 20 20 12 12 18 18 2 2 13 13 13 13 42 42 2 2 15 15 15 15 45 45 16 16 46 46 1 1 17 17 18 18 47 47 20 20 49 49 3 3 3 4 4 4 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 16 16 18 18 19 19 19 27 27 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 13 21 15 23 14 43 44 4 28 12 13 29 12 13 29 10 30 31 10 30 31 11 32 33 11 32 33 8 34 35 8 34 35 9 36 37 9 36 37 19 40 41 19 40 41 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 18 20 18 20 18 20 2 21 2 21 22 42 22 42 3 43 44 3 43 44 3 43 44 2 23 2 23 25 45 25 45 24 46 24 46 1 24 1 24 26 47 26 47 26 49 26 49 22 48 22 48 21 48 21 48 25 50 25 50 23 50 23 50 51 52 53 51 52 53 -33.421 151.583 2.4496 -176.7475 79.4032 -161.3103 -44.1746 -0.6528 179.2396 67.3091 -171.8107 -51.4799 -171.053 -50.1728 70.1579 -175.5826 62.1852 -57.1833 61.1463 -61.0859 179.5456 176.3383 58.0506 -61.2487 -60.9533 -179.241 61.4596 60.419 -61.5471 179.7256 -176.2569 61.777 -56.9503 -60.232 -179.0735 61.7107 176.6611 57.8196 -61.3962 92.6658 -28.7217 -148.4929 -145.163 93.4495 -26.3216 27.9421 -95.9572 150.8622 -94.6159 141.4847 28.3041 148.929 25.0296 -88.1509 -63.722 118.8263 59.2377 -118.214 174.6707 -2.781 -60.8876 63.0754 -179.609 63.1163 -172.9207 -55.6052 -179.4185 -55.4555 61.86 60.5408 178.9868 -63.4472 179.0986 -62.4555 55.1105 -63.6327 54.8133 172.3792 49.8492 -130.8071 172.8056 -7.8507 -73.2869 106.0568 8.4843 -176.9191 -174.087 0.5097 177.6464 -2.5507 0.0933 179.8962 172.9938 60.8467 -65.5834 -63.0957 -175.2428 58.3271 52.9069 -59.2402 174.3297 1.1641 -179.7127 -178.1769 0.9462 -179.8359 0.1202 -0.456 179.5001 174.5497 -5.6344 -0.7771 179.0388 179.7146 -0.4457 -0.0889 179.7507 178.5113 -1.4329 -0.7568 179.299 -0.2275 179.9247 179.8163 -0.0314 0.4228 -179.85 -179.3954 0.3318 -179.9751 0.2972 0.1851 -179.5426 0.0536 -179.9367 179.9985 0.0083 0.4305 -179.5792 -179.7213 0.269 0.8078 -119.7809 121.6051 -179.3098 60.1015 -58.5126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 318 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 20591 LenP2D= 61761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.46D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00184 0.00452 0.00498 0.00627 0.00713 0.00738 0.00858 0.00922 0.01093 0.01242 0.01406 0.01459 0.01605 0.01808 0.01877 0.01988 0.02004 0.02055 0.02062 0.02079 0.02082 0.02087 0.02095 0.02122 0.02128 0.02132 0.02144 0.02152 0.02165 0.02169 0.02531 0.04119 0.04187 0.04265 0.04441 0.04640 0.04848 0.05023 0.05215 0.05281 0.05346 0.05463 0.05566 0.05618 0.06060 0.06143 0.06326 0.07140 0.07376 0.07662 0.07669 0.08779 0.08788 0.08831 0.08885 0.08936 0.09037 0.09513 0.10227 0.10786 0.11557 0.12379 0.12598 0.13524 0.14268 0.14980 0.15477 0.15929 0.15977 0.15988 0.15998 0.15999 0.16001 0.16003 0.16013 0.16052 0.16488 0.17175 0.17331 0.19093 0.19850 0.20674 0.21867 0.21987 0.22350 0.22575 0.22698 0.23536 0.23795 0.24328 0.24582 0.24881 0.25012 0.25110 0.25314 0.25665 0.26774 0.27232 0.27358 0.28394 0.29125 0.29906 0.30019 0.30189 0.30876 0.31201 0.31618 0.32078 0.32139 0.32192 0.32264 0.32321 0.32327 0.32386 0.32441 0.32465 0.32510 0.32534 0.32541 0.32571 0.32737 0.33151 0.33370 0.33461 0.33488 0.33522 0.33550 0.33696 0.34360 0.34459 0.34632 0.34786 0.34888 0.34955 0.34997 0.35040 0.35401 0.37476 0.40294 0.41050 0.41366 0.41701 0.44095 0.44770 0.45221 0.45893 0.45929 0.46264 0.46621 0.48405 0.50110 0.96660 RFO step: Lambda=-2.33907844D-08. 1 2 0.00099765 0.00000063 0.00000123 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.44811 3.46200 3.48270 2.82251 2.64638 2.36817 2.80903 2.80695 2.80651 2.80561 2.80340 2.79651 2.95985 2.88611 2.12273 2.90328 2.11733 2.08357 2.90412 2.08508 2.11658 2.11333 2.08760 2.08967 2.11359 2.88025 2.08879 2.09327 2.68457 2.67833 2.91114 2.10844 2.08853 2.68367 2.69018 2.67979 2.65645 2.06910 2.68511 2.07855 2.08533 2.66206 2.07406 2.66569 2.06929 2.65773 2.66036 2.07171 2.06640 2.67032 2.06921 2.06962 2.86028 2.07718 2.08599 2.08604 1.94867 2.02882 1.96944 1.98047 1.92001 1.91933 1.97104 1.98679 1.95598 1.96404 1.92233 1.92009 1.84552 1.84915 1.92722 1.93985 1.90949 1.90375 1.88969 1.89283 1.92652 1.90454 1.94372 1.90047 1.90008 1.88764 1.93040 1.93862 1.91109 1.89466 1.90806 1.88009 1.92711 1.89882 1.95110 1.90456 1.89108 1.89038 2.05310 1.89481 1.86566 1.87710 1.91915 1.84319 2.15215 2.06390 2.06550 1.91496 1.96176 1.90320 1.90792 1.90052 1.87423 2.19901 2.03980 2.04398 2.19816 1.98279 2.09791 2.10456 2.08293 2.09562 2.24744 1.93187 2.10341 1.92378 1.82852 1.89932 1.93974 1.94072 1.92827 2.14289 2.05883 2.08146 2.11519 2.08489 2.08303 2.07841 2.08288 2.12188 2.11224 2.08353 2.08740 2.06104 2.10863 2.11339 2.07927 2.09892 2.10499 2.08454 2.09035 2.10828 2.15057 1.93657 2.19601 1.94363 1.90744 1.90883 1.91587 1.91599 1.87060 -0.71788 2.52412 0.25436 -2.92017 1.54404 -2.65102 -0.58849 0.02132 -3.12934 1.03274 -3.07558 -1.01661 -3.05149 -0.87662 1.18235 -3.04551 1.12244 -0.96738 1.00661 -1.10862 3.08474 3.04698 0.95911 -1.12349 -1.01125 -3.09913 1.10146 1.00778 -1.09730 3.11159 -3.03512 1.14299 -0.93130 -1.01089 -3.10058 1.09576 3.04068 0.95100 -1.13585 1.47709 -0.64972 -2.72596 -2.60137 1.55501 -0.52123 0.63361 -1.50155 2.80083 -1.56543 2.58260 0.60179 2.72836 0.59320 -1.38761 -1.10474 2.09926 1.08973 -1.98946 3.07680 -0.00239 -1.00969 1.12138 -3.11531 1.12686 -3.02526 -0.97876 -3.09980 -0.96873 1.07776 1.01816 3.10438 -1.12398 3.10849 -1.08848 0.96635 -1.12034 0.96587 3.02070 0.75769 -2.41498 2.90188 -0.27079 -1.38250 1.72802 0.14915 -3.09892 -3.05490 -0.01979 3.10664 -0.04798 0.02430 -3.13032 -3.07513 1.18870 -0.96722 -0.91645 -2.93580 1.19146 1.12627 -0.89308 -3.04901 -0.06010 3.11725 3.11263 0.00680 -3.11617 0.02475 -0.00282 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0.00004 -0.00008 -0.00007 -0.00003 0.00004 0.00013 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00009 -0.00001 0.00035 0.00031 -0.00031 -0.00024 -0.00064 -0.00067 -0.00074 0.00006 0.00004 -0.00010 -0.00012 -0.00011 -0.00021 -0.00022 -0.00022 -0.00011 -0.00010 -0.00011 -0.00002 -0.00001 -0.00002 0.00005 0.00008 0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00035 -0.00039 -0.00039 -0.00008 -0.00008 -0.00006 0.00016 0.00016 0.00018 -0.00008 -0.00024 -0.00020 -0.00038 -0.00054 -0.00050 -0.00014 -0.00015 -0.00010 -0.00009 -0.00009 -0.00004 -0.00013 -0.00014 -0.00009 0.00007 -0.00003 0.00001 -0.00008 0.00006 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00002 -0.00006 0.00014 0.00014 0.00012 0.00013 0.00014 0.00011 0.00013 0.00013 0.00011 0.00012 0.00013 0.00010 0.00012 0.00006 0.00008 -0.00016 -0.00013 -0.00007 -0.00004 0.00010 0.00008 0.00001 -0.00001 -0.00061 -0.00050 -0.00061 -0.00042 -0.00031 -0.00042 -0.00051 -0.00040 -0.00052 0.00008 0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00006 0.00004 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00006 -0.00004 -0.00011 -0.00002 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00072 -0.00076 -0.00079 -0.00074 -0.00077 -0.00081 3.44814 3.46196 3.48268 2.82249 2.64631 2.36811 2.80905 2.80696 2.80651 2.80561 2.80339 2.79646 2.95977 2.88610 2.12274 2.90331 2.11731 2.08358 2.90412 2.08509 2.11657 2.11333 2.08760 2.08968 2.11360 2.88021 2.08880 2.09328 2.68450 2.67837 2.91112 2.10849 2.08853 2.68362 2.69019 2.67981 2.65640 2.06909 2.68510 2.07856 2.08534 2.66205 2.07405 2.66569 2.06928 2.65774 2.66036 2.07171 2.06639 2.67032 2.06921 2.06961 2.86026 2.07719 2.08598 2.08605 1.94876 2.02884 1.96945 1.98043 1.91995 1.91924 1.97105 1.98658 1.95594 1.96400 1.92234 1.92012 1.84554 1.84917 1.92725 1.93986 1.90950 1.90372 1.88967 1.89284 1.92649 1.90457 1.94372 1.90044 1.90013 1.88763 1.93042 1.93864 1.91113 1.89467 1.90800 1.88006 1.92714 1.89882 1.95110 1.90455 1.89109 1.89036 2.05306 1.89481 1.86571 1.87713 1.91918 1.84313 2.15216 2.06390 2.06550 1.91518 1.96181 1.90309 1.90790 1.90037 1.87424 2.19899 2.03983 2.04398 2.19818 1.98271 2.09796 2.10451 2.08297 2.09563 2.24744 1.93183 2.10346 1.92371 1.82845 1.89929 1.93978 1.94085 1.92826 2.14287 2.05887 2.08145 2.11515 2.08492 2.08304 2.07839 2.08284 2.12194 2.11220 2.08357 2.08739 2.06101 2.10865 2.11339 2.07929 2.09890 2.10499 2.08454 2.09036 2.10828 2.15056 1.93655 2.19604 1.94365 1.90748 1.90887 1.91586 1.91591 1.87059 -0.71754 2.52443 0.25405 -2.92040 1.54340 -2.65169 -0.58922 0.02138 -3.12930 1.03263 -3.07569 -1.01672 -3.05169 -0.87684 1.18213 -3.04562 1.12235 -0.96749 1.00659 -1.10863 3.08472 3.04703 0.95919 -1.12341 -1.01128 -3.09911 1.10147 1.00778 -1.09734 3.11156 -3.03547 1.14260 -0.93169 -1.01098 -3.10066 1.09571 3.04084 0.95116 -1.13566 1.47701 -0.64995 -2.72616 -2.60175 1.55447 -0.52173 0.63346 -1.50170 2.80073 -1.56552 2.58250 0.60175 2.72822 0.59306 -1.38769 -1.10467 2.09923 1.08974 -1.98954 3.07686 -0.00242 -1.00970 1.12142 -3.11535 1.12686 -3.02521 -0.97879 -3.09983 -0.96871 1.07771 1.01830 3.10452 -1.12386 3.10863 -1.08834 0.96646 -1.12022 0.96600 3.02081 0.75781 -2.41484 2.90199 -0.27067 -1.38243 1.72810 0.14899 -3.09905 -3.05496 -0.01983 3.10674 -0.04790 0.02431 -3.13032 -3.07574 1.18820 -0.96783 -0.91686 -2.93611 1.19104 1.12576 -0.89349 -3.04952 -0.06002 3.11726 3.11270 0.00679 -3.11619 0.02474 -0.00283 3.13810 3.04839 -0.10683 0.00080 3.12877 3.13566 -0.00983 0.00721 -3.13828 -3.11598 0.03246 -0.00413 -3.13887 -0.00394 3.14055 3.13833 -0.00037 0.01389 3.13834 -3.11409 0.01036 3.12823 0.00383 -0.00946 -3.13385 -0.00283 -3.14052 3.13190 -0.00579 0.00673 -3.13880 -3.13777 -0.00011 -0.00049 -2.12016 2.12018 3.13173 1.01206 -1.03079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006139 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.584132e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 28 28 28 22 16 18 19 27 27 7 8 9 10 11 14 12 13 29 10 30 31 11 32 33 34 35 36 37 15 38 39 16 17 19 40 41 18 20 21 22 42 23 43 44 25 45 24 46 24 26 47 48 26 49 50 28 51 52 53 1.8247 1.832 1.843 1.4936 1.4004 1.2532 1.4865 1.4854 1.4851 1.4847 1.4835 1.4799 1.5663 1.5273 1.1233 1.5364 1.1204 1.1026 1.5368 1.1034 1.12 1.1183 1.1047 1.1058 1.1185 1.5242 1.1053 1.1077 1.4206 1.4173 1.5405 1.1157 1.1052 1.4201 1.4236 1.4181 1.4057 1.0949 1.4209 1.0999 1.1035 1.4087 1.0975 1.4106 1.095 1.4064 1.4078 1.0963 1.0935 1.4131 1.095 1.0952 1.5136 1.0992 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 19 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 6 6 6 9 9 36 7 7 7 15 15 38 7 7 16 6 6 6 19 19 40 12 12 18 2 2 13 13 13 22 2 2 15 3 3 3 14 14 43 15 15 25 16 16 24 1 1 17 18 18 26 21 21 22 20 20 26 23 23 25 3 3 4 27 27 27 51 51 52 2 3 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 18 27 8 9 9 11 14 14 12 13 29 13 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 17 17 19 40 41 40 41 41 18 20 20 13 21 21 22 42 42 15 23 23 14 43 44 43 44 44 25 45 45 24 46 46 17 24 24 26 47 47 22 48 48 26 49 49 25 50 50 4 28 28 51 52 53 52 53 53 111.6508 116.2428 112.8406 113.4723 110.0083 109.9697 112.9325 113.8348 112.0692 112.5312 110.1411 110.0129 105.7406 105.9486 110.4214 111.1451 109.4057 109.0769 108.2713 108.4514 110.3813 109.1222 111.3671 108.8891 108.8668 108.1537 110.6038 111.0745 109.4974 108.5561 109.3237 107.7213 110.415 108.7946 111.79 109.1233 108.3511 108.3106 117.6338 108.5648 106.8945 107.5498 109.9592 105.6072 123.3093 118.2529 118.3445 109.719 112.4008 109.0454 109.3159 108.8919 107.3855 125.994 116.872 117.1116 125.9452 113.6052 120.2015 120.5824 119.3431 120.0703 128.769 110.688 120.5167 110.2248 104.7662 108.8229 111.1389 111.1949 110.482 122.7787 117.9624 119.2588 121.1916 119.4553 119.3486 119.0842 119.3404 121.575 121.0222 119.3774 119.5992 118.0887 120.8157 121.0881 119.1335 120.2592 120.6071 119.4354 119.7685 120.7957 123.2184 110.9575 125.8219 111.3615 109.2882 109.3682 109.7714 109.7784 107.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 18 18 16 16 27 27 27 19 19 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 29 29 29 5 5 12 12 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 38 38 39 39 7 7 17 17 7 7 16 16 6 6 6 40 40 40 41 41 41 12 12 20 20 12 12 18 18 2 2 13 13 13 13 42 42 2 2 15 15 15 15 45 45 16 16 46 46 1 1 17 17 18 18 47 47 20 20 49 49 3 3 3 4 4 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 16 16 18 18 19 19 19 27 27 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 13 21 15 23 14 43 44 4 28 12 13 29 12 13 29 10 30 31 10 30 31 11 32 33 11 32 33 8 34 35 8 34 35 9 36 37 9 36 37 19 40 41 19 40 41 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 18 20 18 20 18 20 2 21 2 21 22 42 22 42 3 43 44 3 43 44 3 43 44 2 23 2 23 25 45 25 45 24 46 24 46 1 24 1 24 26 47 26 47 26 49 26 49 22 48 22 48 21 48 21 48 25 50 25 50 23 50 23 50 51 52 53 51 52 -41.1316 144.6215 14.5735 -167.3131 88.467 -151.8922 -33.7178 1.2216 -179.298 59.1715 -176.2175 -58.2475 -174.8373 -50.2264 67.7437 -174.4949 64.3113 -55.4267 57.6745 -63.5193 176.7427 174.579 54.9527 -64.3714 -57.9406 -177.5669 63.109 57.7416 -62.8706 178.2811 -173.8993 65.4886 -53.3597 -57.92 -177.6499 62.7826 174.2183 54.4884 -65.0791 84.6309 -37.2261 -156.1858 -149.0474 89.0956 -29.8641 36.3031 -86.0325 160.4758 -89.6926 147.9719 34.4802 156.3232 33.9877 -79.504 -63.2967 120.2787 62.4368 -113.9878 176.2879 -0.1367 -57.8509 64.2505 -178.494 64.5642 -173.3344 -56.0789 -177.6056 -55.5041 61.7513 58.3365 177.8679 -64.3993 178.1036 -62.365 55.3678 -64.191 55.3404 173.0733 43.4127 -138.368 166.2658 -15.5149 -79.2112 99.0082 8.5457 -177.5553 -175.0327 -1.1337 177.9976 -2.7488 1.3924 -179.3539 -176.1917 68.1077 -55.4177 -52.5085 -168.2091 68.2655 64.5307 -51.1699 -174.6953 -3.4437 178.6052 178.3408 0.3896 -178.5433 1.4178 -0.1618 179.7993 174.6559 -6.1245 0.0439 179.2635 179.6579 -0.5644 0.4097 -179.8126 -178.5297 1.8635 -0.2371 -179.8439 -0.2266 179.9395 179.8127 -0.0212 0.7964 179.8104 -178.4239 0.5901 179.2366 0.2254 -0.5405 -179.5517 -0.162 -179.9385 179.444 -0.3325 0.3864 -179.8395 -179.7803 -0.0061 0.0136 -121.4328 121.5226 179.4774 58.0311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.76559999999967 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.9301 0.0325 -0.1303 0.9398 -175.8014 -185.4743 -167.4108 7.5908 -2.8367 -3.4506 0.4274 -9.2454 8.8180 7.5908 -2.8367 -3.4506 -265.7087 163.1374 -29.6925 -39.7639 5.9995 61.9934 -35.4520 42.3414 3.4770 -18.2415 -13103.7482 -5774.6423 -1339.2717 1198.4366 32.5003 1380.0167 -131.3117 201.9321 -112.0025 -3784.0646 -2472.9150 -1114.1395 -134.2601 141.2027 357.2365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.76559999999967 AuxInfo=1/0/N:28,25,26,20,23,24,21,10,11,8,9,14,19,12,17,27,15,22,13,7,18,16,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:53ClSOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s2s13;s13;s2s15;s3s14;s15;s16;s1s17;s18;s21s22;s20;s23s25;s3s4;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2096929 0.0762845 0.0619041 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= 317 317 318 318 318 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 20449 LenP2D= 61179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.73D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1969.22461390220 -1969.28945163549 -0.064837733298 -1969.58082467016 -0.291373034663 -1968.16691891503 1.413905755127 -1969.54855393295 -1.381635017916 -1969.72217733038 -0.173623397429 -1969.72254898859 -0.000371658210 -1969.72304635168 -0.000497363099 -1969.72310051294 -0.000054161254 -1969.72310658098 -0.000006068038 -1969.72320069662 -0.000094115645 -1969.72320984540 -0.000009148783 -1969.72320792164 0.000001923768 -1969.72321020688 -0.000002285245 -1969.72321023924 -0.000000032358 -1969.72321024121 -0.000000001972 -1969.72321024175 -0.000000000545 -1969.72321024191 -0.000000000157 -1969.72321024190 0.000000000007 -1969.72321024 19 1.962999525102e+03 -1.044753973106e+04 3.604958177198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65948762e-01 1.27719500e-02 -5.12465952e-02 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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014397749 -0.041242113 -0.016226715 -0.000230306 0.003495670 0.039438980 -0.012948935 -0.018173828 0.002475989 0.026410015 0.063378200 -0.013794649 -0.002311927 -0.009788119 -0.013600071 0.003937866 0.008903276 0.017603712 -0.003280994 -0.003467755 0.004058681 0.003485407 0.010749248 0.008642058 0.003495424 0.006341548 0.012402046 -0.002750273 -0.006337197 -0.009232182 -0.000648577 -0.006333386 -0.009460353 0.007992897 0.000885644 -0.014515094 -0.009515717 -0.008399347 -0.016550587 0.003220680 -0.005282676 -0.008188217 -0.002068390 0.002654126 -0.014402198 0.006454921 -0.006674217 -0.003789988 -0.001099982 0.005101394 -0.000069531 -0.003052765 0.010329982 -0.003045130 -0.000141578 -0.006219821 0.000891327 0.000305792 -0.002115213 -0.000508739 0.005042440 -0.003094650 0.005680058 -0.004861053 0.018202582 0.009073537 -0.001795716 0.005697017 0.005573163 0.003380840 -0.002744333 0.004425248 -0.003545433 0.012568106 -0.003489453 -0.002569033 0.007615030 0.003683117 -0.021698891 -0.046458566 0.010578619 -0.018374165 -0.001153831 0.009618196 0.000597956 -0.000133164 0.005737523 -0.000027308 -0.004574098 -0.000840872 -0.001402258 -0.003560779 0.002453476 -0.002906594 0.002653850 -0.003215796 -0.001708046 -0.000302131 -0.003740150 0.001298401 -0.001076156 0.002538124 0.002030833 -0.001508562 0.001367138 0.000486996 0.002162086 -0.001841848 0.000879844 0.002857469 0.000161264 -0.000478051 0.003050168 0.003865495 -0.003903005 -0.003221373 -0.000254980 0.002464641 0.000505034 -0.002256682 0.001955106 -0.001091996 -0.005202544 -0.001459842 -0.000202178 -0.002393114 0.007856508 0.003603444 -0.000276232 0.003160071 0.001226660 -0.000826233 0.000031629 -0.001380758 -0.005324226 -0.000415111 0.001541319 0.000300097 0.000880365 -0.001637503 0.002232935 0.001980727 -0.001638954 0.001065038 -0.001254973 0.004111474 -0.002091585 -0.000994811 0.003554347 0.003131467 0.003228161 0.000773662 -0.001710324 -0.000255257 0.002863890 -0.001181406 0.000723727 0.002987476 0.001031611 0.063378200 0.010154770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1969.74691563454 -1969.74694009529 -0.000024460747 -1969.74694006025 0.000000035038 -1969.74694019442 -0.000000134176 -1969.74694025555 -0.000000061123 -1969.74694026616 -0.000000010608 -1969.74694026637 -0.000000000218 -1969.74694026640 -0.000000000030 -1969.74694026643 -0.000000000030 -1969.74694027 9 1.961830824614e+03 -1.036268757500e+04 3.563173854359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.706757 -88.099390 -18.804281 -18.758137 -13.993079 -13.991137 -10.029465 -9.972972 -9.952064 -9.948601 -9.947414 -9.944520 -9.935605 -9.928757 -9.927329 -9.926767 -9.925587 -9.923624 -9.917449 -9.917230 -9.915849 -9.915293 -9.912404 -9.911488 -9.910042 -9.909084 -9.907828 -9.907133 -9.185765 -7.700863 -7.011517 -6.997802 -6.997461 -5.724554 -5.718435 -5.710157 -1.004104 -0.927290 -0.862904 -0.831955 -0.816568 -0.791674 -0.774440 -0.730736 -0.723769 -0.705914 -0.703991 -0.688571 -0.682445 -0.675011 -0.659045 -0.625961 -0.615129 -0.593918 -0.574433 -0.565813 -0.558400 -0.548072 -0.523847 -0.520727 -0.499711 -0.491409 -0.471328 -0.458955 -0.448858 -0.445545 -0.440288 -0.429093 -0.423260 -0.418077 -0.416666 -0.411936 -0.409016 -0.404596 -0.403981 -0.393200 -0.391177 -0.385071 -0.382413 -0.370261 -0.368758 -0.366419 -0.359908 -0.357213 -0.349856 -0.347006 -0.341482 -0.336783 -0.328798 -0.324827 -0.320297 -0.315883 -0.311059 -0.308408 -0.306310 -0.301735 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0.432815 0.435784 0.438846 0.449818 0.457231 0.459304 0.467056 0.468487 0.474773 0.485390 0.491450 0.501663 0.510101 0.520618 0.524972 0.533114 0.543884 0.551943 0.558688 0.570716 0.572774 0.582154 0.596125 0.606511 0.615066 0.620255 0.622771 0.630337 0.639380 0.642175 0.657337 0.678422 0.683375 0.686247 0.696487 0.704490 0.715309 0.722564 0.740072 0.740840 0.763790 0.774028 0.785921 0.787072 0.817174 0.829392 0.840025 0.845645 0.852651 0.858539 0.867191 0.883669 0.885919 0.904165 0.910423 0.915196 0.926012 0.930610 0.940194 0.941912 0.948450 0.959504 0.966141 0.982788 0.995270 1.000145 1.015169 1.022666 1.031163 1.034615 1.050029 1.059180 1.066923 1.086341 1.087577 1.108886 1.119715 1.125559 1.129626 1.142883 1.150298 1.155021 1.161695 1.180440 1.182941 1.193957 1.207549 1.220299 1.234350 1.243890 1.257105 1.265853 1.306609 1.310875 1.345848 1.362189 1.366371 1.401443 1.461064 1.505047 1.544252 1.555274 1.640666 1.665480 1.724845 5.140314 5.191438 5.323377 5.872591 5.903998 5.907606 7.581537 8.814699 22.300464 22.340246 22.361950 22.489503 22.511611 22.545405 22.548237 22.564637 22.572305 22.593609 22.603747 22.610567 22.634004 22.649061 22.665962 22.673878 22.684208 22.695435 22.699149 22.704417 22.782296 22.784211 31.540438 31.563506 41.504173 41.521594 191.860014 217.717635 137.016886 121.095794 29.116059 29.117307 22.048508 22.049284 15.958463 15.956088 15.954080 15.958268 15.957958 15.954702 15.953838 15.954599 15.954484 15.953446 15.955517 15.957663 15.957503 15.956906 15.956963 15.957157 15.955755 15.954499 15.955922 15.954563 15.955090 15.955713 21.398117 18.392337 20.479108 20.497543 20.497575 17.450520 17.461302 17.472551 2.485715 2.815533 1.645994 1.721100 1.857217 1.630047 2.168430 1.547037 2.009907 1.574651 1.560344 1.494283 1.844462 1.561418 1.652855 1.964119 1.699738 1.541578 1.509214 1.471823 1.603098 1.455964 1.502899 1.645463 1.603858 1.380765 1.217199 1.267607 1.277574 1.260610 1.363899 1.406978 1.456037 1.462543 1.311876 1.438279 1.170654 1.315808 1.286995 1.310889 1.307215 1.432782 1.519270 1.382870 1.399339 1.220165 1.226598 1.340385 1.353472 1.447544 1.383495 1.269945 1.381311 1.415555 1.243303 1.591639 1.543980 1.556292 1.283092 1.515607 1.640810 1.751085 1.591803 1.855544 2.316538 1.524224 2.309357 1.231239 1.513847 2.420075 1.225505 1.697410 1.739420 1.668167 1.585904 1.441483 2.266899 1.395142 1.546019 2.624071 2.420854 2.190013 2.033351 1.405713 1.475871 1.437449 1.543300 1.296233 1.441943 1.254228 1.315138 1.243243 1.408401 1.358384 1.322451 1.235434 1.389692 1.247989 1.178723 1.324416 1.251298 1.434724 1.208338 1.229378 1.420041 1.308027 1.422577 1.362842 1.422459 1.270936 1.434910 1.234803 1.327799 1.344223 1.382877 1.538025 1.431318 1.346652 1.426892 1.393390 1.357238 1.429695 1.489863 1.443668 1.300032 1.607101 1.576858 1.193805 1.353135 1.644961 1.201076 1.486546 1.531130 1.382982 1.372573 1.440404 1.595784 1.433748 1.715899 1.909545 1.551531 1.654109 1.890308 1.537852 1.739664 1.802539 1.687104 1.770358 1.697392 1.983285 1.902099 1.720565 1.656402 1.850457 1.836536 1.958973 2.249776 2.019023 2.022428 1.986330 1.903568 1.975613 1.929817 2.031577 1.955041 1.918729 2.280145 2.268427 1.966877 2.180649 1.956018 2.008254 2.013362 2.270746 2.055354 2.126775 2.157208 2.141641 2.138608 2.487413 2.369100 2.461420 2.048684 2.111722 2.311815 2.172327 2.304836 2.131021 2.038439 2.231456 2.114990 2.788376 2.378210 2.714911 2.716036 2.492680 2.877394 2.590838 2.265511 2.241383 2.416379 2.501439 2.790117 2.573686 2.396819 2.455729 2.564178 2.170832 2.251959 2.356125 2.715192 2.474117 2.551272 2.778975 2.690232 2.562317 2.585096 2.704205 2.645708 2.747508 2.801922 2.802011 2.664681 2.752517 2.846970 2.810398 2.891926 2.976050 2.921082 2.849158 2.871703 2.855102 2.916800 2.931237 2.944179 2.924676 2.817361 2.921445 3.014640 2.844653 2.742694 2.948364 2.793398 2.828879 2.907461 2.920382 2.931767 2.771442 2.884747 2.740108 2.878789 2.754399 2.808657 2.762710 2.781966 2.835986 2.712915 2.932430 3.013051 2.910904 2.845513 3.038653 2.776607 2.916591 2.997873 2.935331 2.892987 3.179965 3.117039 3.034540 4.012661 5.160890 3.977246 4.849398 13.852898 13.856772 13.884961 16.518910 16.516004 16.579352 29.856267 34.864857 57.407622 57.405035 57.406082 57.405830 57.410063 57.408853 57.405818 57.407374 57.404712 57.411310 57.386983 57.383378 57.403861 57.386651 57.394583 57.399521 57.397290 57.392837 57.393984 57.389294 57.384754 57.388952 80.072654 80.072385 105.847132 105.846800 495.438477 561.933541 1.961830824614D+03 PT14742S 2017-11-20T15:42:45.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22405 0.97431 1.00993 1.08641 0.92474 1.80095 1.78732 1.80082 0.22745 0.22814 0.22725 0.90078 0.73186 0.90147 0.92073 0.62108 0.90649 0.74100 1.22740 0.97748 1.00616 1.07682 0.84141 1.80784 1.79183 1.79875 0.20891 0.21104 0.21055 0.82722 0.62796 0.70984 0.79515 0.34194 0.60085 1.13236 0.85932 0.95115 0.87051 1.09359 1.14829 1.19913 0.28819 0.28752 0.41656 1.13244 0.85925 0.97235 0.83325 1.20042 1.14633 1.06903 0.35704 0.28000 0.36779 1.15953 0.83067 0.83677 0.81629 0.88570 1.01616 1.06814 0.08572 0.17106 0.23624 1.15952 0.83074 0.83851 0.78116 0.89465 1.01541 1.06543 0.08011 0.17273 0.25644 1.17436 0.81392 0.72518 0.64116 0.81533 0.89260 0.88488 -0.01358 0.09961 0.16036 1.17432 0.81409 0.72936 0.64994 0.84568 0.92208 0.86477 0.04959 0.17537 0.14913 1.17433 0.81411 0.73014 0.64875 0.89747 0.82451 0.90890 0.09119 0.11329 0.15574 1.17434 0.81412 0.73153 0.64678 0.89175 0.82506 0.90940 0.10645 0.11734 0.17648 1.17435 0.81413 0.73163 0.64583 0.84469 0.91219 0.86699 0.08767 0.17275 0.15343 1.17423 0.81407 0.71879 0.69697 0.91590 0.86700 0.90715 0.26363 0.07962 0.22677 1.17433 0.81377 0.75347 0.36593 0.83581 0.88764 0.88393 0.05905 -0.16161 -0.27735 1.17433 0.81420 0.73555 0.63011 0.80285 0.95432 0.87912 0.02099 0.20593 0.12563 1.17432 0.81388 0.75511 0.32633 0.80078 0.90663 0.90250 0.13030 -0.10382 -0.38246 1.17427 0.81375 0.73676 0.70988 0.86992 0.85846 0.91368 0.19212 0.11017 0.04151 1.17433 0.81394 0.74975 0.53106 0.84285 0.89068 0.90642 0.16790 0.11861 0.24608 1.17431 0.81375 0.74302 0.70605 0.82647 0.86608 0.93515 0.23572 0.05408 -0.02378 1.17445 0.81407 0.75492 0.60333 0.71230 0.98223 0.88536 0.04201 0.23616 0.12260 1.17436 0.81400 0.75386 0.53330 0.78108 0.91010 0.93862 0.24557 0.06941 0.23440 1.17435 0.81400 0.75193 0.53267 0.82987 0.89299 0.90633 0.13011 0.01999 0.20457 1.17436 0.81394 0.75084 0.61704 0.88276 0.80411 0.91679 0.14320 0.01175 0.04517 1.17433 0.81404 0.75034 0.53296 0.79352 0.89973 0.94349 0.21133 -0.00041 0.18484 1.17435 0.81404 0.75149 0.52875 0.85471 0.89906 0.87857 0.19559 0.08724 0.05003 1.17436 0.81413 0.75316 0.51203 0.78270 0.92547 0.92132 0.23985 0.13856 -0.01181 1.17438 0.81413 0.75449 0.52659 0.77602 0.91964 0.92692 0.22557 0.10678 0.01934 1.17458 0.81404 0.81378 0.18342 0.88664 0.81779 0.77045 0.06026 0.06542 0.12804 1.17414 0.81434 0.72714 0.70802 0.88210 0.95524 0.92287 0.15896 0.23023 0.20444 0.51225 0.27805 0.51229 0.29253 0.51473 0.25691 0.51202 0.26274 0.51241 0.29147 0.51021 0.27589 0.51454 0.27935 0.51434 0.28042 0.51119 0.28683 0.51474 0.24859 0.50710 0.24196 0.51175 0.25083 0.51242 0.27051 0.51451 0.21507 0.51335 0.24961 0.51332 0.25603 0.52050 0.23785 0.51392 0.22607 0.51662 0.23231 0.51356 0.22704 0.51932 0.24848 0.51910 0.24640 0.50539 0.23535 0.50396 0.25032 0.50436 0.25166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.017581 0.197869 -0.246621 -0.217919 -0.106296 -0.094692 -0.193826 -0.374338 -0.358433 -0.393258 -0.403650 -0.664126 0.665033 -0.343014 0.676442 -0.420537 -0.441605 -0.330854 -0.327437 -0.454698 -0.256813 -0.159968 -0.304159 -0.233830 -0.249770 -0.243860 0.285584 -0.777480 0.209698 0.195180 0.228356 0.225245 0.196118 0.213903 0.206102 0.205244 0.201987 0.236664 0.250939 0.237423 0.217064 0.270423 0.237036 0.230656 0.241649 0.260015 0.251071 0.259407 0.232200 0.234498 0.259257 0.245727 0.243974 0.00000 -13.99114 -10.02947 -9.97297 -9.95206 -9.94860 -9.94741 -9.94452 -9.93561 -9.92876 -9.92733 -9.92677 -9.92559 -9.92362 -9.91745 -9.91723 -9.91585 -9.91529 -9.91240 -9.91149 -9.91004 -9.90908 -9.90783 -9.90713 -9.18576 -7.70086 -7.01152 -6.99780 -6.99746 -5.72455 -5.71844 -5.71016 -1.00410 -0.92729 -0.86290 -0.83196 -0.81657 -0.79167 -0.77444 -0.73074 -0.72377 -0.70591 -0.70399 -0.68857 -0.68245 -0.67501 -0.65904 -0.62596 -0.61513 -0.59392 -0.57443 -0.56581 -0.55840 -0.54807 -0.52385 -0.52073 -0.49971 -0.49141 -0.47133 -0.45896 -0.44886 -0.44554 -0.44029 -0.42909 -0.42326 -0.41808 -0.41667 -0.41194 -0.40902 -0.40460 -0.40398 -0.39320 -0.39118 -0.38507 -0.38241 -0.37026 -0.36876 -0.36642 -0.35991 -0.35721 -0.34986 -0.34701 -0.34148 -0.33678 -0.32880 -0.32483 -0.32030 -0.31588 -0.31106 -0.30841 -0.30631 -0.30174 -0.29709 -0.29192 -0.28697 -0.28043 -0.27172 -0.26178 -0.25459 -0.24328 -0.23124 -0.22685 -0.22369 -0.18585 -0.16841 -0.16617 -0.06042 -0.05815 -0.04421 -0.04209 -0.03633 -0.01960 0.01566 0.01911 0.04474 0.06918 0.07363 0.08231 0.08862 0.09338 0.09545 0.09971 0.10706 0.10986 0.11256 0.11723 0.12004 0.12613 0.12959 0.13138 0.13277 0.13681 0.13954 0.14199 0.14612 0.14736 0.15092 0.15534 0.15854 0.16265 0.16446 0.16716 0.16999 0.17384 0.17508 0.18187 0.18768 0.18891 0.19779 0.19926 0.20288 0.20839 0.20967 0.21670 0.21814 0.22493 0.22896 0.23712 0.24142 0.24752 0.25210 0.25763 0.26036 0.26840 0.26921 0.27115 0.27527 0.28654 0.28982 0.29359 0.30132 0.30699 0.31247 0.31524 0.32252 0.32427 0.33076 0.33620 0.33948 0.34669 0.34903 0.35142 0.35513 0.35983 0.36225 0.36733 0.36990 0.37036 0.37839 0.38038 0.38153 0.38331 0.38696 0.39340 0.39489 0.39995 0.40445 0.41144 0.41615 0.42458 0.43006 0.43282 0.43578 0.43885 0.44982 0.45723 0.45930 0.46706 0.46849 0.47477 0.48539 0.49145 0.50166 0.51010 0.52062 0.52497 0.53311 0.54388 0.55194 0.55869 0.57072 0.57277 0.58215 0.59613 0.60651 0.61507 0.62026 0.62277 0.63034 0.63938 0.64217 0.65734 0.67842 0.68338 0.68625 0.69649 0.70449 0.71531 0.72256 0.74007 0.74084 0.76379 0.77403 0.78592 0.78707 0.81717 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0.43705 1.13254 0.85917 0.97555 0.85681 1.18115 1.14372 1.05189 0.36236 0.32284 0.36518 1.15940 0.83083 0.82741 0.79258 0.89251 1.01701 1.09989 0.07504 0.15074 0.25606 1.15938 0.83091 0.82910 0.74803 0.89761 1.01813 1.09843 0.06500 0.15822 0.28169 1.17436 0.81393 0.72465 0.64570 0.81412 0.89198 0.88526 -0.00981 0.09285 0.13516 1.17430 0.81411 0.72968 0.64368 0.84518 0.92413 0.87165 0.03963 0.17398 0.15308 1.17431 0.81412 0.73064 0.64268 0.90469 0.82306 0.91158 0.09031 0.10888 0.15551 1.17432 0.81413 0.73097 0.64329 0.89860 0.82342 0.91415 0.10301 0.10811 0.17956 1.17433 0.81414 0.73171 0.63828 0.84339 0.91405 0.87464 0.08201 0.17020 0.15289 1.17426 0.81407 0.71982 0.69906 0.92400 0.85593 0.89748 0.27212 0.06970 0.20531 1.17439 0.81380 0.75373 0.40052 0.83838 0.86708 0.87879 0.05223 -0.11485 -0.26680 1.17433 0.81421 0.73660 0.61635 0.80293 0.95638 0.87844 0.01271 0.21413 0.12573 1.17438 0.81393 0.75398 0.37258 0.78737 0.90177 0.89229 0.15223 -0.11178 -0.36307 1.17439 0.81378 0.73467 0.72825 0.85511 0.83109 0.89198 0.17517 0.13141 0.04021 1.17436 0.81396 0.75054 0.54506 0.84392 0.87276 0.90929 0.15093 0.12391 0.24535 1.17444 0.81378 0.73877 0.74551 0.80952 0.84410 0.90935 0.24903 0.06077 -0.02633 1.17446 0.81408 0.75179 0.61975 0.70618 0.97765 0.88820 0.04463 0.21581 0.12890 1.17440 0.81403 0.75330 0.54671 0.77523 0.90591 0.93081 0.25094 0.05258 0.22342 1.17438 0.81402 0.75348 0.53913 0.83170 0.87318 0.90733 0.11556 0.02765 0.20946 1.17449 0.81395 0.74724 0.65658 0.86580 0.77445 0.89626 0.11600 0.04532 0.01739 1.17437 0.81406 0.75162 0.53912 0.78425 0.89410 0.93932 0.22273 -0.02189 0.18123 1.17438 0.81408 0.75263 0.54167 0.86184 0.87949 0.87648 0.19566 0.10077 0.04295 1.17440 0.81415 0.75332 0.52516 0.77276 0.92375 0.91463 0.24232 0.12788 -0.00091 1.17441 0.81415 0.75478 0.53705 0.76732 0.91855 0.91977 0.23007 0.10607 0.02048 1.17470 0.81406 0.81489 0.21933 0.87092 0.79168 0.75756 0.06816 0.05770 0.13739 1.17417 0.81435 0.72820 0.71132 0.87019 0.95649 0.91901 0.15411 0.22623 0.20034 0.51424 0.28505 0.50987 0.30296 0.51769 0.25276 0.51509 0.25924 0.50972 0.30359 0.50889 0.28527 0.51623 0.27227 0.51595 0.27922 0.50930 0.29417 0.51624 0.25161 0.50924 0.23931 0.51172 0.26958 0.51541 0.26877 0.51174 0.22105 0.51492 0.24727 0.51122 0.25093 0.51676 0.25285 0.51267 0.22942 0.51457 0.24009 0.51085 0.22914 0.51570 0.25332 0.51548 0.25241 0.50643 0.24136 0.50289 0.24960 0.50303 0.25094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060371 0.157512 -0.259724 -0.251219 -0.101479 -0.086505 -0.168209 -0.369433 -0.355778 -0.389558 -0.395648 -0.631749 0.602723 -0.331809 0.626316 -0.376080 -0.430065 -0.318955 -0.321446 -0.427325 -0.245890 -0.107498 -0.278895 -0.239936 -0.247447 -0.242658 0.293594 -0.754424 0.200709 0.187163 0.229544 0.225671 0.186693 0.205843 0.211501 0.204839 0.196524 0.232143 0.251453 0.218704 0.215820 0.267212 0.237810 0.237851 0.230393 0.257913 0.245336 0.260008 0.230978 0.232108 0.252209 0.247509 0.246026 0.00000 -4.02962684e-01 1.42998402e-01 8.03510870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0242 0.3635 0.2042 1.1058 -176.9454 -184.0145 -168.8176 8.0911 -2.5307 -2.7619 -0.3529 -7.4220 7.7749 8.0911 -2.5307 -2.7619 -286.6053 173.5330 -26.0655 -51.2956 27.6963 75.9937 -34.2457 43.3339 12.0430 -29.4795 -13573.5254 -5866.3499 -1379.9440 1121.9298 57.5446 1500.6447 -184.5826 201.5607 -161.6425 -3863.3075 -2581.0790 -1138.7810 -108.2444 132.3615 382.1815 0 -1969.7469403 3.592E-9 8.887E-6 -0.2623701,-5.5180894,5.7804595,6.0155214,-1.8815303,-2.0534045 C01 [X(C22H25Cl1N2O2S1)] -0.4029627 0.1429984 0.0803511 @ 0.000005311 -0.000002493 -0.000005391 0.000002858 -0.000007231 -0.000014296 -0.000003888 0.000019061 0.000003093 -0.000024136 -0.000032172 0.000003173 0.000004386 0.000004157 -0.000006455 -0.000015313 -0.000014925 0.000004125 -0.000003972 0.000011922 0.000005258 0.000005468 -0.000003622 0.000006667 -0.000002579 0.000002587 -0.000007081 -0.000000273 -0.000003454 0.000005939 -0.000006127 0.000010158 0.000004226 -0.000000874 -0.000005916 0.000016057 0.000011178 0.000020102 0.000021398 0.000027846 -0.000003120 -0.000027227 0.000000927 -0.000007530 0.000022166 -0.000010624 0.000005839 -0.000014686 0.000007607 -0.000015500 -0.000013072 -0.000004087 -0.000009421 -0.000022705 0.000008796 -0.000004907 0.000012878 -0.000002436 0.000011328 -0.000000090 0.000006334 -0.000002432 0.000008093 -0.000018448 0.000024515 -0.000002071 -0.000001720 0.000000727 0.000009268 0.000008789 0.000000354 0.000001073 -0.000000875 -0.000007218 -0.000002242 0.000001258 -0.000002747 0.000010735 0.000029005 0.000008233 0.000002601 0.000005974 -0.000002857 -0.000017503 0.000001893 0.000000960 -0.000005495 -0.000000396 0.000002929 0.000000514 -0.000000863 0.000004604 -0.000000550 -0.000001703 -0.000002484 -0.000000721 0.000003385 0.000001359 -0.000001285 -0.000003178 0.000001022 -0.000000557 0.000006679 0.000004283 -0.000000093 -0.000001653 -0.000001853 -0.000001775 -0.000000541 0.000000084 -0.000000051 0.000000506 0.000001469 -0.000005061 -0.000000781 0.000002041 -0.000004760 -0.000007311 0.000011828 0.000012940 0.000002689 -0.000006466 -0.000008240 0.000001941 0.000001890 0.000000201 -0.000007571 -0.000000531 -0.000004534 -0.000009750 -0.000002777 -0.000003495 -0.000001337 0.000002954 0.000004257 -0.000000128 0.000000070 -0.000002709 -0.000002141 0.000000443 0.000001610 -0.000001517 -0.000001450 -0.000004024 -0.000000948 0.000000962 0.000004200 -0.000002587 -0.000001151 0.000002653 -0.000004167 -0.000003868 0.000000263 0.000000119 0.000000742 0.000005124 -0.000001021 -0.000010499 0.000007656 391.76559999999967 AuxInfo=1/0/N:28,25,26,20,23,24,21,10,11,8,9,14,19,12,17,27,15,22,13,7,18,16,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:53ClSOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s2s13;s13;s2s15;s3s14;s15;s16;s1s17;s18;s21s22;s20;s23s25;s3s4;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210843 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.76559999999967 0 1 AuxInfo=1/0/N:28,25,26,20,23,24,21,10,11,8,9,14,19,12,17,27,15,22,13,7,18,16,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:53ClSOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s2s13;s13;s2s15;s3s14;s15;s16;s1s17;s18;s21s22;s20;s23s25;s3s4;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28303.inp" -scrdir="/scratch/" chk=000210843-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210843 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000075 0.102871 0.023717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.755058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2867.9360439732 346 796 346 110 110 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 53 53 53 1.00e+00 60 F C22H25ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.76559999999967 AuxInfo=1/0/N:28,25,26,20,23,24,21,10,11,8,9,14,19,12,17,27,15,22,13,7,18,16,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:53ClSOO1NNCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s2s13;s13;s2s15;s3s14;s15;s16;s1s17;s18;s21s22;s20;s23s25;s3s4;s27;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s19;s19;s20;s21;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2096929 0.0762846 0.0619041 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= 25651 NPrTT= 127921 LenC2= 20449 LenP2D= 61179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.73D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1969.26645693442 -1969.26911687263 -0.002659938207 -1969.55272727930 -0.283610406672 -1968.48298431892 1.069742960382 -1969.63652234299 -1.153538024078 -1969.74185623515 -0.105333892155 -1969.74626740782 -0.004411172671 -1969.74667794661 -0.000410538791 -1969.74674087713 -0.000062930521 -1969.74674864361 -0.000007766482 -1969.74695272700 -0.000204083389 -1969.74696097269 -0.000008245683 -1969.74695703706 0.000003935622 -1969.74696177145 -0.000004734386 -1969.74696193217 -0.000000160719 -1969.74696193674 -0.000000004569 -1969.74696193736 -0.000000000623 -1969.74696193743 -0.000000000071 -1969.74696194 18 1.961830544122e+03 -1.036268702390e+04 3.563173473867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 402653184 MDV= 402407359 LenX= 402407359 LenY= 402287202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 4.14D+02 7.74D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 1.30D+02 4.15D+00. 159 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 7.09D-01 8.76D-02. 159 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 2.81D-04 2.01D-03. 111 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 5.50D-08 1.74D-05. 9 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 8.32D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 3.36D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 759 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.475 -79.910 310.616 8.620 6.463 232.828 459.923 -167.504 564.088 25.597 27.784 494.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13749S 2017-11-20T16:40:21.000+01:00 -100.70675 -88.09940 -18.80428 -18.75814 -13.99308 -13.99115 -10.02947 -9.97297 -9.95207 -9.94860 -9.94742 -9.94453 -9.93561 -9.92876 -9.92733 -9.92677 -9.92559 -9.92362 -9.91745 -9.91724 -9.91585 -9.91530 -9.91241 -9.91150 -9.91005 -9.90910 -9.90783 -9.90715 -9.18576 -7.70087 -7.01151 -6.99780 -6.99746 -5.72456 -5.71844 -5.71017 -1.00411 -0.92729 -0.86291 -0.83196 -0.81656 -0.79168 -0.77444 -0.73074 -0.72377 -0.70591 -0.70399 -0.68857 -0.68245 -0.67501 -0.65905 -0.62596 -0.61513 -0.59392 -0.57443 -0.56581 -0.55840 -0.54808 -0.52385 -0.52073 -0.49971 -0.49141 -0.47133 -0.45895 -0.44886 -0.44555 -0.44029 -0.42909 -0.42326 -0.41808 -0.41667 -0.41194 -0.40901 -0.40460 -0.40398 -0.39320 -0.39118 -0.38507 -0.38242 -0.37026 -0.36876 -0.36642 -0.35991 -0.35722 -0.34986 -0.34701 -0.34148 -0.33679 -0.32880 -0.32483 -0.32030 -0.31589 -0.31106 -0.30841 -0.30631 -0.30174 -0.29709 -0.29192 -0.28697 -0.28043 -0.27172 -0.26179 -0.25459 -0.24327 -0.23124 -0.22685 -0.22369 -0.18585 -0.16841 -0.16617 -0.06042 -0.05815 -0.04421 -0.04210 -0.03634 -0.01960 0.01565 0.01910 0.04474 0.06917 0.07363 0.08230 0.08861 0.09338 0.09544 0.09970 0.10704 0.10986 0.11255 0.11722 0.12004 0.12613 0.12959 0.13137 0.13277 0.13681 0.13953 0.14198 0.14611 0.14735 0.15092 0.15534 0.15853 0.16265 0.16445 0.16716 0.16998 0.17382 0.17508 0.18186 0.18766 0.18890 0.19778 0.19926 0.20287 0.20839 0.20966 0.21670 0.21813 0.22491 0.22896 0.23711 0.24141 0.24752 0.25209 0.25762 0.26037 0.26839 0.26921 0.27114 0.27526 0.28650 0.28980 0.29359 0.30133 0.30697 0.31245 0.31522 0.32251 0.32424 0.33075 0.33614 0.33946 0.34670 0.34902 0.35142 0.35512 0.35980 0.36222 0.36732 0.36988 0.37034 0.37838 0.38037 0.38153 0.38330 0.38692 0.39338 0.39488 0.39993 0.40443 0.41143 0.41614 0.42458 0.43006 0.43279 0.43579 0.43888 0.44981 0.45722 0.45931 0.46704 0.46847 0.47479 0.48540 0.49144 0.50165 0.51009 0.52066 0.52495 0.53309 0.54388 0.55192 0.55865 0.57074 0.57276 0.58215 0.59612 0.60651 0.61506 0.62026 0.62278 0.63035 0.63938 0.64218 0.65732 0.67842 0.68336 0.68626 0.69649 0.70448 0.71531 0.72256 0.74005 0.74083 0.76381 0.77407 0.78595 0.78705 0.81718 0.82938 0.84002 0.84564 0.85263 0.85854 0.86719 0.88367 0.88590 0.90415 0.91044 0.91519 0.92600 0.93060 0.94020 0.94190 0.94843 0.95949 0.96614 0.98277 0.99524 1.00013 1.01516 1.02266 1.03116 1.03460 1.05003 1.05918 1.06690 1.08633 1.08757 1.10887 1.11969 1.12555 1.12963 1.14287 1.15028 1.15501 1.16169 1.18044 1.18294 1.19392 1.20753 1.22028 1.23434 1.24386 1.25711 1.26584 1.30659 1.31087 1.34585 1.36220 1.36639 1.40144 1.46103 1.50505 1.54425 1.55526 1.64067 1.66546 1.72484 5.14028 5.19142 5.32335 5.87262 5.90406 5.90762 7.58150 8.81472 22.30046 22.34024 22.36195 22.48951 22.51161 22.54540 22.54824 22.56464 22.57229 22.59361 22.60374 22.61057 22.63400 22.64906 22.66596 22.67387 22.68421 22.69543 22.69914 22.70441 22.78229 22.78420 31.54043 31.56351 41.50418 41.52159 191.86000 217.71764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.060402 0.157793 -0.259713 -0.251213 -0.101557 -0.086493 -0.168225 -0.369523 -0.355766 -0.389681 -0.395707 -0.631670 0.602499 -0.331751 0.626359 -0.376412 -0.430056 -0.318920 -0.321413 -0.427254 -0.245725 -0.107426 -0.278982 -0.239976 -0.247446 -0.242648 0.293554 -0.754416 0.200738 0.187234 0.229565 0.225697 0.186665 0.205860 0.211548 0.204860 0.196546 0.232143 0.251452 0.218706 0.215805 0.267200 0.237794 0.237828 0.230366 0.257899 0.245378 0.260022 0.230989 0.232121 0.252203 0.247513 0.246033 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 25 26 27 28 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C -0.060402 0.157793 -0.259713 -0.251213 -0.101557 -0.086493 0.032513 0.047277 0.056597 0.027728 0.005699 -0.148075 0.602499 0.102760 0.626359 -0.376412 -0.162856 -0.318920 0.154210 -0.196887 0.012174 -0.107426 -0.033604 0.020046 -0.016456 -0.010527 0.293554 -0.008667 0.00000 -4.28539632e-01 4.45659791e-02 6.22449447e-02 3.16475204e+02 -7.99098790e+01 3.10615507e+02 8.61960749e+00 6.46302266e+00 2.32828350e+02 -29.2605 -5.3603 -0.0015 0.0010 0.0015 3.0250 9.0710 15.5763 17.6016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.2310 15.2480 17.4620 21.5727 27.1978 41.6984 51.6650 66.7914 83.4139 88.6032 94.7327 107.1028 143.0462 156.3744 180.9936 203.9158 219.9455 227.9243 243.3087 254.3879 270.4091 284.0262 290.9520 301.6371 315.5175 339.2887 358.6016 373.3721 385.2190 403.5960 412.6275 437.2357 442.2658 456.1355 478.9627 491.1299 504.5483 508.0935 557.2514 577.9314 581.8001 610.0468 617.4835 633.2854 649.6576 670.2208 689.8393 717.8691 742.4199 756.2455 760.4799 763.8424 778.1173 818.8882 820.4664 831.8800 847.0803 849.5624 868.4333 894.8301 931.2716 938.7503 950.3633 951.5396 958.2996 980.8781 992.2049 1001.4239 1006.7807 1027.0440 1035.7459 1041.0163 1046.1489 1053.8110 1061.0462 1066.3195 1084.9397 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14.0242 9.1080 17.1584 3.2069 0.2163 32.0731 3.6290 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.13 0.39 0.00 -0.55 -0.28 -0.31 0.38 -0.41 -0.08 -0.05 -0.01 0.03 0.03 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