Gaussian 09 GINC-KIMIK2072 CBGUSER 000275519 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,15,16,7,8,5,6,17,19,18,20,23,25,24,26,9,10,11,12,13,14,21,28,27,22,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,26)(24,25)(27,30)(28,29)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58OOO1O1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;;;s11;s12;s7;s8;s9;s10;s9;s10;s1s13;s2s14;s11s17;s12s18;s11s19;s12s20;s3s14s21;s4s13s22;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21181.inp" -scrdir="/scratch/" chk=000275519.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 000275519 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 16 16 16 16 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R57 R58 R59 R60 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 29 29 29 30 30 30 21 57 22 58 27 28 7 9 31 32 8 10 33 34 15 35 36 16 37 38 17 19 18 20 13 23 25 14 24 26 21 28 22 27 29 39 40 30 41 42 23 43 24 44 25 45 26 46 27 28 47 48 49 50 51 52 53 54 55 56 1.3456 1.0082 1.3456 1.0082 1.2022 1.2022 1.537 1.5036 1.1091 1.1094 1.537 1.5036 1.1094 1.1091 1.5345 1.1075 1.1073 1.5345 1.1075 1.1073 1.4041 1.4037 1.4041 1.4038 1.4728 1.4045 1.4049 1.4728 1.4045 1.4049 1.3574 1.4777 1.3574 1.4777 1.5268 1.1078 1.1077 1.5268 1.1078 1.1077 1.3949 1.0894 1.3949 1.0894 1.3954 1.089 1.3954 1.089 1.5373 1.5373 1.0913 1.0912 1.0893 1.0893 1.0961 1.096 1.096 1.0961 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 21 22 7 7 7 9 9 31 8 8 8 10 10 33 5 5 5 15 15 35 6 6 6 16 16 37 5 5 17 6 6 18 13 13 23 14 14 24 11 11 21 12 12 22 7 7 7 29 29 39 8 8 8 30 30 41 9 9 23 10 10 24 9 9 25 10 10 26 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 3 3 14 4 4 13 15 15 15 51 51 52 16 16 16 54 54 55 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 57 58 9 31 32 31 32 32 10 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 19 19 18 20 20 23 25 25 24 26 26 21 28 28 22 27 27 29 39 40 39 40 40 30 41 42 41 42 42 23 43 43 24 44 44 25 45 45 26 46 46 13 27 27 14 28 28 17 47 47 18 48 48 19 49 49 20 50 50 14 21 21 13 22 22 51 52 53 52 53 53 54 55 56 55 56 56 112.4128 112.4111 110.8005 109.9758 109.9487 110.5104 110.4213 105.0362 110.8007 109.9485 109.976 110.4217 110.51 105.036 111.4707 109.7513 109.7804 109.9878 109.9997 105.6893 111.4707 109.7512 109.7805 109.9878 109.9996 105.6894 120.334 120.3459 119.32 120.3343 120.3452 119.3204 120.3656 120.0231 119.6113 120.3642 120.0229 119.6129 122.8081 117.2634 119.9265 122.8041 117.2629 119.931 111.5813 109.9353 109.9551 109.6908 109.7027 105.8128 111.5813 109.9354 109.9551 109.6908 109.7026 105.8128 120.4681 119.9068 119.6245 120.4678 119.9072 119.6243 120.4139 119.8966 119.6881 120.4138 119.8961 119.6888 126.001 110.2567 123.7372 126.0001 110.261 123.7338 120.0757 119.6809 120.2339 120.0749 119.6821 120.2335 120.103 120.0868 119.7938 120.1022 120.086 119.7954 126.3186 120.8468 112.8229 126.318 120.8472 112.823 111.6661 111.684 111.1687 107.3575 107.3565 107.3707 111.6661 111.6839 111.1687 107.3575 107.3565 107.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 57 57 58 58 9 9 9 31 31 31 32 32 32 7 7 31 31 32 32 10 10 10 33 33 33 34 34 34 8 8 33 33 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 23 23 25 25 13 13 25 25 13 13 23 23 24 24 26 26 14 14 26 26 14 14 24 24 11 11 28 28 11 11 21 21 12 12 27 27 12 12 22 22 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 43 43 10 10 44 44 9 9 45 45 10 10 46 46 1 1 13 13 2 2 14 14 1 1 2 2 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 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 13 13 13 13 23 23 23 23 25 25 25 25 14 14 14 14 24 24 24 24 26 26 26 26 21 21 21 21 28 28 28 28 22 22 22 22 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 27 14 28 15 35 36 15 35 36 15 35 36 17 19 17 19 17 19 16 37 38 16 37 38 16 37 38 18 20 18 20 18 20 29 39 40 29 39 40 29 39 40 30 41 42 30 41 42 30 41 42 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 21 28 21 28 17 47 17 47 19 49 19 49 22 27 22 27 18 48 18 48 20 50 20 50 1 27 1 27 4 22 4 22 2 28 2 28 3 21 3 21 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 11 47 11 47 12 48 12 48 11 49 11 49 12 50 12 50 3 14 3 14 4 13 4 13 -2.4021 176.8014 -2.3953 176.8064 179.8799 57.7733 -57.9784 -57.6486 -179.7552 64.4931 57.5393 -64.5673 179.681 -89.5403 90.3382 148.2998 -31.8217 32.5244 -147.5971 179.8802 57.7737 -57.9781 57.5392 -64.5673 179.6809 -57.6485 -179.755 64.4932 -89.5518 90.3263 32.513 -147.6088 148.2883 -31.8336 179.9886 -58.0799 58.0283 -58.0414 63.8901 179.9983 57.9735 179.905 -63.9868 179.9888 -58.0796 58.0286 -58.0413 63.8902 179.9984 57.9736 179.9052 -63.9866 179.6828 -0.6121 -0.197 179.5082 -179.7142 0.7156 0.1656 -179.4047 179.6835 -0.6118 -0.1959 179.5088 -179.7147 0.7149 0.1647 -179.4057 121.6468 -57.837 -58.4035 122.1126 -179.0592 2.0584 0.991 -177.8914 179.0276 -2.4497 -1.0224 177.5003 121.5851 -57.9018 -58.463 122.05 -179.0585 2.0583 0.9895 -177.8937 179.0271 -2.4479 -1.0207 177.5043 -1.0302 179.8683 178.4404 -0.6611 21.4542 -159.8001 -158.0452 20.7005 -1.0107 179.8898 178.4631 -0.6364 21.4268 -159.8199 -158.0756 20.6776 60.0771 -60.1493 179.9489 -61.9954 177.7782 57.8764 -177.8171 61.9565 -57.9453 60.0772 -60.1493 179.949 -61.9953 177.7782 57.8764 -177.817 61.9565 -57.9453 -0.3834 178.4927 179.9106 -1.2133 -0.3833 178.4936 179.9111 -1.2119 0.446 -178.0811 -179.9829 1.4901 0.4455 -178.0839 -179.9832 1.4874 -21.2869 159.8831 157.9382 -20.8918 -21.3164 159.8608 157.907 -20.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 18781 LenP2D= 56671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.17D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00277 0.00303 0.00310 0.00329 0.00406 0.00411 0.00520 0.00719 0.01015 0.01049 0.01270 0.01492 0.01501 0.01524 0.01551 0.01675 0.01755 0.01786 0.01979 0.02021 0.02045 0.02066 0.02068 0.02086 0.02088 0.02095 0.02105 0.02106 0.02114 0.02114 0.02145 0.02179 0.02272 0.02312 0.03102 0.03466 0.03467 0.03508 0.03509 0.03662 0.04090 0.04098 0.04411 0.04754 0.04774 0.04778 0.04821 0.04828 0.05449 0.05456 0.05496 0.05497 0.05554 0.05557 0.08290 0.08306 0.08348 0.08359 0.09320 0.09325 0.12176 0.12192 0.12223 0.12224 0.12841 0.12904 0.15601 0.15898 0.15987 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16021 0.16039 0.16131 0.16272 0.19709 0.21246 0.21897 0.21897 0.21933 0.21952 0.22010 0.22011 0.22262 0.22965 0.22979 0.23273 0.24042 0.24503 0.24712 0.24963 0.24993 0.24994 0.24997 0.24999 0.25102 0.25106 0.25302 0.27801 0.27920 0.28308 0.28788 0.28912 0.29016 0.29083 0.29720 0.29747 0.30476 0.32005 0.32388 0.32653 0.32663 0.32692 0.32693 0.32832 0.32836 0.32842 0.32846 0.32865 0.32870 0.32893 0.32900 0.33860 0.34115 0.34125 0.34125 0.34131 0.34133 0.34224 0.34682 0.34689 0.34864 0.34879 0.34901 0.34909 0.34920 0.34930 0.35407 0.35629 0.35818 0.41551 0.41568 0.41619 0.41720 0.44937 0.44952 0.45004 0.45081 0.45440 0.45568 0.46287 0.46440 0.46891 0.47899 0.51894 0.53175 0.55526 0.55961 0.84649 1.03744 RFO step: Lambda=-2.70944083D-08. 1 2 0.00069322 0.00000013 0.00000006 0.00000003 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 R57 R58 R59 R60 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 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.61084 1.88695 2.61084 1.88694 2.39886 2.39886 2.93948 2.87131 2.09329 2.09350 2.93948 2.87132 2.09349 2.09330 2.92013 2.09537 2.09553 2.92014 2.09537 2.09553 2.68346 2.67955 2.68345 2.67956 2.81562 2.68530 2.69410 2.81560 2.68530 2.69408 2.62172 2.79823 2.62169 2.79824 2.91738 2.09624 2.09622 2.91738 2.09624 2.09622 2.66249 2.07292 2.66251 2.07292 2.66670 2.07291 2.66668 2.07291 2.85562 2.85561 2.06608 2.06607 2.07414 2.07413 2.09065 2.09062 2.08890 2.09065 2.09063 2.08890 1.91846 1.91847 1.96574 1.89482 1.89354 1.92066 1.92149 1.86451 1.96574 1.89356 1.89478 1.92156 1.92060 1.86452 1.96566 1.90659 1.90659 1.91272 1.91309 1.85594 1.96566 1.90659 1.90661 1.91275 1.91303 1.85594 2.11268 2.11409 2.05618 2.11276 2.11398 2.05620 2.12549 2.09605 2.06164 2.12557 2.09594 2.06167 2.11361 2.09551 2.07384 2.11350 2.09561 2.07384 1.96760 1.90578 1.90558 1.91335 1.91334 1.85475 1.96756 1.90582 1.90553 1.91339 1.91333 1.85477 2.12124 2.08101 2.08088 2.12121 2.08103 2.08089 2.11380 2.08453 2.08468 2.11380 2.08449 2.08472 2.16275 1.96275 2.15749 2.16271 1.96279 2.15750 2.10439 2.08361 2.09511 2.10438 2.08360 2.09513 2.10888 2.09024 2.08143 2.10886 2.09019 2.08151 2.13756 2.09567 2.04991 2.13756 2.09567 2.04992 1.93760 1.93753 1.94504 1.87821 1.88130 1.88140 1.93760 1.93751 1.94506 1.87821 1.88131 1.88141 -0.02757 3.09369 -0.02766 3.09408 -3.13920 1.01437 -1.00910 -1.00774 -3.13736 1.12236 1.01238 -1.11724 -3.14071 -1.49895 1.61859 2.66743 -0.49822 0.61680 -2.54885 -3.13813 1.01538 -1.00810 1.01335 -1.11632 -3.13981 -1.00678 -3.13645 1.12326 -1.49876 1.61871 0.61707 -2.54865 2.66771 -0.49800 -3.13856 -1.00740 1.01363 -1.01240 1.11875 3.13979 1.01821 -3.13383 -1.11279 -3.13849 -1.00729 1.01377 -1.01231 1.11890 3.13995 1.01829 -3.13368 -1.11263 3.10539 -0.04706 -0.01292 3.11781 -3.10502 0.05648 0.01328 -3.10841 3.10528 -0.04712 -0.01297 3.11782 -3.10498 0.05647 0.01325 -3.10848 2.28996 -0.82836 -0.85474 2.31012 -3.12527 0.02974 0.01937 -3.10880 3.12557 -0.09461 -0.01901 3.04399 2.29059 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0.00005 0.00001 0.00003 0.00002 0.00004 0.00021 0.00022 0.00023 0.00021 0.00021 0.00022 0.00020 0.00020 0.00021 0.00020 0.00020 0.00021 0.00019 0.00019 0.00020 0.00018 0.00019 0.00020 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00004 0.00007 0.00025 0.00013 0.00039 0.00027 0.00009 0.00009 -0.00005 -0.00005 -0.00010 0.00000 0.00003 0.00014 -0.00035 -0.00041 -0.00040 -0.00046 0.00005 -0.00002 0.00010 0.00003 -0.00002 -0.00016 -0.00006 -0.00020 0.00036 0.00002 0.00047 0.00014 -0.00034 -0.00012 -0.00045 -0.00023 -0.00012 0.00014 -0.00006 0.00020 -0.00021 -0.00023 -0.00027 -0.00028 0.00014 0.00014 0.00015 0.00012 0.00013 0.00013 0.00013 0.00014 0.00014 0.00012 0.00013 0.00013 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00000 -0.00004 0.00003 0.00000 -0.00010 0.00003 -0.00007 -0.00001 0.00013 -0.00003 0.00011 -0.00019 -0.00018 0.00011 0.00012 0.00051 0.00029 0.00028 0.00007 2.61081 1.88694 2.61081 1.88693 2.39886 2.39886 2.93948 2.87133 2.09329 2.09350 2.93948 2.87133 2.09349 2.09330 2.92012 2.09538 2.09553 2.92013 2.09538 2.09553 2.68347 2.67954 2.68347 2.67955 2.81565 2.68531 2.69407 2.81565 2.68532 2.69407 2.62169 2.79822 2.62170 2.79824 2.91738 2.09624 2.09622 2.91739 2.09624 2.09622 2.66248 2.07292 2.66250 2.07292 2.66671 2.07291 2.66669 2.07291 2.85562 2.85561 2.06608 2.06608 2.07415 2.07414 2.09065 2.09063 2.08890 2.09065 2.09063 2.08890 1.91850 1.91853 1.96571 1.89485 1.89354 1.92066 1.92149 1.86453 1.96571 1.89357 1.89481 1.92155 1.92060 1.86453 1.96570 1.90656 1.90658 1.91272 1.91309 1.85593 1.96570 1.90657 1.90660 1.91276 1.91303 1.85594 2.11266 2.11408 2.05620 2.11276 2.11397 2.05622 2.12545 2.09607 2.06166 2.12549 2.09602 2.06168 2.11356 2.09550 2.07390 2.11353 2.09554 2.07389 1.96758 1.90580 1.90559 1.91335 1.91333 1.85475 1.96755 1.90584 1.90554 1.91338 1.91332 1.85476 2.12122 2.08100 2.08091 2.12120 2.08102 2.08091 2.11379 2.08453 2.08469 2.11380 2.08449 2.08473 2.16274 1.96280 2.15746 2.16276 1.96277 2.15746 2.10438 2.08361 2.09512 2.10438 2.08360 2.09513 2.10887 2.09023 2.08146 2.10886 2.09020 2.08149 2.13757 2.09567 2.04991 2.13756 2.09567 2.04991 1.93760 1.93752 1.94504 1.87822 1.88131 1.88140 1.93759 1.93750 1.94506 1.87821 1.88131 1.88141 -0.02759 3.09397 -0.02770 3.09381 -3.13913 1.01443 -1.00901 -1.00768 -3.13731 1.12244 1.01247 -1.11716 -3.14060 -1.49886 1.61863 2.66751 -0.49818 0.61687 -2.54882 -3.13811 1.01540 -1.00806 1.01340 -1.11628 -3.13974 -1.00675 -3.13643 1.12329 -1.49873 1.61876 0.61707 -2.54862 2.66773 -0.49796 -3.13834 -1.00719 1.01386 -1.01219 1.11896 3.14001 1.01841 -3.13362 -1.11258 -3.13830 -1.00709 1.01397 -1.01212 1.11909 3.14015 1.01848 -3.13350 -1.11244 3.10535 -0.04709 -0.01292 3.11782 -3.10498 0.05648 0.01326 -3.10845 3.10529 -0.04713 -0.01298 3.11779 -3.10496 0.05652 0.01329 -3.10842 2.29021 -0.82823 -0.85436 2.31039 -3.12518 0.02983 0.01933 -3.10885 3.12547 -0.09461 -0.01898 3.04412 2.29024 -0.82823 -0.85432 2.31039 -3.12515 0.02982 0.01936 -3.10886 3.12542 -0.09467 -0.01904 3.04406 -0.06740 3.09642 3.05131 -0.06805 0.03187 -3.09994 -3.08709 0.06428 -0.06762 3.09626 3.05113 -0.06818 0.03206 -3.09979 -3.08693 0.06440 1.04726 -1.04117 -3.13858 -1.07964 3.11512 1.01770 -3.10931 1.08545 -1.01197 1.04745 -1.04095 -3.13837 -1.07951 3.11528 1.01786 -3.10921 1.08557 -1.01185 -0.00348 3.12460 -3.13423 -0.00614 -0.00345 3.12467 -3.13422 -0.00610 0.00269 -3.06080 3.12441 0.06091 0.00272 -3.06076 3.12443 0.06094 0.03328 -3.11781 -3.12828 0.00382 0.03349 -3.11764 -3.12811 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.003675 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.587340e-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 R57 R58 R59 R60 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 29 29 29 30 30 30 21 57 22 58 27 28 7 9 31 32 8 10 33 34 15 35 36 16 37 38 17 19 18 20 13 23 25 14 24 26 21 28 22 27 29 39 40 30 41 42 23 43 24 44 25 45 26 46 27 28 47 48 49 50 51 52 53 54 55 56 1.3816 0.9985 1.3816 0.9985 1.2694 1.2694 1.5555 1.5194 1.1077 1.1078 1.5555 1.5194 1.1078 1.1077 1.5453 1.1088 1.1089 1.5453 1.1088 1.1089 1.42 1.418 1.42 1.418 1.49 1.421 1.4257 1.49 1.421 1.4256 1.3874 1.4808 1.3873 1.4808 1.5438 1.1093 1.1093 1.5438 1.1093 1.1093 1.4089 1.0969 1.4089 1.0969 1.4112 1.0969 1.4111 1.0969 1.5111 1.5111 1.0933 1.0933 1.0976 1.0976 1.1063 1.1063 1.1054 1.1063 1.1063 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 21 22 7 7 7 9 9 31 8 8 8 10 10 33 5 5 5 15 15 35 6 6 6 16 16 37 5 5 17 6 6 18 13 13 23 14 14 24 11 11 21 12 12 22 7 7 7 29 29 39 8 8 8 30 30 41 9 9 23 10 10 24 9 9 25 10 10 26 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 3 3 14 4 4 13 15 15 15 51 51 52 16 16 16 54 54 55 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 57 58 9 31 32 31 32 32 10 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 19 19 18 20 20 23 25 25 24 26 26 21 28 28 22 27 27 29 39 40 39 40 40 30 41 42 41 42 42 23 43 43 24 44 44 25 45 45 26 46 46 13 27 27 14 28 28 17 47 47 18 48 48 19 49 49 20 50 50 14 21 21 13 22 22 51 52 53 52 53 53 54 55 56 55 56 56 109.9197 109.92 112.6286 108.5652 108.4916 110.0457 110.0935 106.8287 112.6285 108.4931 108.563 110.097 110.0425 106.8293 112.624 109.2396 109.2397 109.5907 109.6122 106.3373 112.624 109.2397 109.2405 109.5927 109.6087 106.3378 121.0474 121.1283 117.8106 121.0525 121.1219 117.8118 121.7818 120.0948 118.1231 121.7861 120.0887 118.125 121.1012 120.0636 118.8221 121.0949 120.0697 118.8224 112.735 109.1932 109.1818 109.6268 109.6261 106.2696 112.7331 109.1956 109.1789 109.629 109.6256 106.2704 121.538 119.2333 119.2258 121.5365 119.2345 119.2262 121.1119 119.435 119.4434 121.112 119.4327 119.4456 123.9162 112.4576 123.6153 123.9142 112.4598 123.6156 120.5725 119.3818 120.0412 120.5721 119.3815 120.0418 120.8301 119.7617 119.2569 120.8289 119.7591 119.2617 122.473 120.0732 117.4515 122.4731 120.0728 117.4518 111.0164 111.0122 111.4426 107.6138 107.7906 107.7965 111.0161 111.0111 111.4437 107.6135 107.7911 107.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 57 57 58 58 9 9 9 31 31 31 32 32 32 7 7 31 31 32 32 10 10 10 33 33 33 34 34 34 8 8 33 33 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 23 23 25 25 13 13 25 25 13 13 23 23 24 24 26 26 14 14 26 26 14 14 24 24 11 11 28 28 11 11 21 21 12 12 27 27 12 12 22 22 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 43 43 10 10 44 44 9 9 45 45 10 10 46 46 1 1 13 13 2 2 14 1 1 2 2 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 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 13 13 13 13 23 23 23 23 25 25 25 25 14 14 14 14 24 24 24 24 26 26 26 26 21 21 21 21 28 28 28 28 22 22 22 22 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 27 14 28 15 35 36 15 35 36 15 35 36 17 19 17 19 17 19 16 37 38 16 37 38 16 37 38 18 20 18 20 18 20 29 39 40 29 39 40 29 39 40 30 41 42 30 41 42 30 41 42 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 21 28 21 28 17 47 17 47 19 49 19 49 22 27 22 27 18 48 18 48 20 50 20 50 1 27 1 27 4 22 4 22 2 28 2 28 3 21 3 21 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 11 47 11 47 12 48 12 48 11 49 11 49 12 50 12 50 3 14 3 14 4 13 4 -1.5797 177.2553 -1.585 177.2777 -179.8627 58.119 -57.817 -57.7392 -179.7575 64.3066 58.005 -64.0133 -179.9493 -85.8837 92.7382 152.8324 -28.5457 35.3398 -146.0383 -179.8018 58.1771 -57.7599 58.0605 -63.9606 -179.8976 -57.6841 -179.7051 64.3578 -85.8726 92.7454 35.3553 -146.0268 152.8488 -28.5333 -179.826 -57.72 58.077 -58.0063 64.0997 179.8966 58.339 -179.555 -63.7581 -179.8225 -57.7132 58.0845 -58.0012 64.1081 179.9058 58.3439 -179.5468 -63.7491 177.9259 -2.6962 -0.7404 178.6375 -177.9043 3.236 0.7608 -178.0989 177.9192 -2.6996 -0.7431 178.6381 -177.9024 3.2356 0.7589 -178.1031 131.205 -47.4616 -48.9731 132.3604 -179.0647 1.7042 1.1099 -178.1211 179.0823 -5.4209 -1.0894 174.4075 131.2413 -47.4305 -48.9261 132.4021 -179.061 1.7095 1.1033 -178.1263 179.0741 -5.4154 -1.0873 174.4233 -3.8823 177.4105 174.8005 -3.9067 1.8452 -177.6071 -176.8516 3.6961 -3.8675 177.3946 174.8205 -3.9174 1.849 -177.5921 -176.8528 3.7061 59.9954 -59.6629 -179.836 -61.8659 178.4758 58.3026 -178.1582 62.1835 -57.9896 60.0076 -59.6493 -179.8227 -61.8572 178.4859 58.3125 -178.1515 62.1916 -57.9818 -0.2012 179.0248 -179.5791 -0.3531 -0.1941 179.0304 -179.5753 -0.3509 0.1542 -175.3651 179.0138 3.4945 0.1563 -175.3762 179.0182 3.4856 1.9175 -178.6274 -179.2434 0.2117 1.8896 -178.6444 -179.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 376.2757999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.0005 -0.0031 1.8549 1.8549 -125.5136 -197.7764 -170.3437 -6.6005 -0.0084 -0.0641 39.0310 -33.2318 -5.7991 -6.6005 -0.0084 -0.0641 -0.0293 -0.0236 33.5691 0.1622 -0.0234 26.9535 -0.1324 0.0419 23.8530 -23.9689 -30831.5723 -1840.9545 -759.1089 480.1362 0.2009 95.7567 -1.3370 -0.7908 -1.1189 -5850.3414 -5519.5460 -419.3687 -0.8122 -0.4960 61.6387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,15,16,7,8,5,6,17,19,18,20,23,25,24,26,9,10,11,12,13,14,21,28,27,22,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,26)(24,25)(27,30)(28,29)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58OOO1O1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;;;s11;s12;s7;s8;s9;s10;s9;s10;s1s13;s2s14;s11s17;s12s18;s11s19;s12s20;s3s14s21;s4s13s22;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5808143 0.0401309 0.0388926 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= 305 305 305 305 305 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 18535 LenP2D= 55914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.50D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 305 306 306 306 306 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1306.07513381002 -1306.28100285067 -0.205869040644 -1306.45692279486 -0.175919944197 -1305.18389169672 1.273031098141 -1306.60668459819 -1.422792901464 -1306.70412920184 -0.097444603650 -1306.71406231063 -0.009933108791 -1306.71520600659 -0.001143695964 -1306.71534166701 -0.000135660417 -1306.71536484301 -0.000023176005 -1306.71530947341 0.000055369605 -1306.71532656672 -0.000017093312 -1306.71531215861 0.000014408110 -1306.71532766309 -0.000015504474 -1306.71532838878 -0.000000725694 -1306.71532840661 -0.000000017830 -1306.71532840707 -0.000000000456 -1306.71532840712 -0.000000000050 -1306.71532840717 -0.000000000053 -1306.71532841 19 1.301643265643e+03 -8.268562912079e+03 3.048082832311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01431320e-04 -1.23144027e-03 7.29777121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 6 6 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 1 1 1 1 1 1 0.027851186 -0.023707926 0.003873519 -0.027848845 0.023687242 0.003974210 -0.033976375 -0.078720631 -0.023316423 0.033963632 0.078815013 -0.022988440 0.001279750 0.006064288 0.003147784 -0.001283173 -0.006085978 0.003114338 0.003972842 0.000801165 0.000524115 -0.003972311 -0.000801034 0.000516691 0.008488977 0.006401477 0.004951564 -0.008489686 -0.006424201 0.004919970 -0.006503883 -0.004650875 -0.005827983 0.006502494 0.004679678 -0.005792459 0.008871989 0.019782568 0.000959925 -0.008869369 -0.019784772 0.000861818 0.001277161 0.000216367 0.000173662 -0.001278893 -0.000218538 0.000174048 0.001192340 0.002064642 -0.003895653 -0.001185442 -0.002045791 -0.003913713 0.002657821 -0.002101999 0.004362483 -0.002667749 0.002076347 0.004368875 -0.025652875 -0.000987938 0.000076895 0.025652014 0.000975316 0.000087182 -0.001506873 0.004875763 -0.009178086 0.001499620 -0.004824305 -0.009186512 -0.002049953 -0.007154875 0.004909465 0.002056077 0.007128899 0.004948066 0.045986255 0.083502099 0.020196670 -0.045979754 -0.083569538 0.019854144 0.006029352 -0.001162631 -0.000084952 -0.006029070 0.001165013 -0.000079236 0.000086741 -0.002862689 -0.000256658 0.000206728 -0.002082087 -0.002080032 -0.000201340 0.002093879 -0.002068148 -0.000085631 0.002866480 -0.000242581 0.000247350 0.000900602 -0.000954250 -0.000056579 -0.000459974 0.001427041 -0.000247465 -0.000893651 -0.000958819 0.000056541 0.000451654 0.001431768 -0.000855037 0.000852050 -0.000889367 -0.001055786 -0.000114628 0.001156277 0.000855177 -0.000845556 -0.000894623 0.001055950 0.000106233 0.001156355 0.003225641 0.002614164 -0.002471215 -0.003228069 -0.002599613 -0.002486501 0.002797310 -0.000736403 0.004513490 -0.002798705 0.000713369 0.004516751 -0.000928344 -0.000377071 -0.001346028 0.000936272 0.000377905 -0.001353379 -0.003775967 -0.001497007 0.003589556 0.003776591 0.001479270 0.003592718 -0.001593169 -0.000083100 -0.006458137 -0.002578074 -0.005221885 0.003380472 0.006692643 0.000074924 0.000716985 0.001593674 0.000118532 -0.006455269 0.002578286 0.005202194 0.003409206 -0.006692522 -0.000077444 0.000715041 -0.009226006 0.000535744 -0.001209943 0.009226533 -0.000530733 -0.001212678 0.083569538 0.015456011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.74432744573 -1306.74433407917 -0.000006633445 -1306.74433395811 0.000000121061 -1306.74433407594 -0.000000117826 -1306.74433410596 -0.000000030019 -1306.74433411062 -0.000000004662 -1306.74433411108 -0.000000000457 -1306.74433411117 -0.000000000090 -1306.74433411115 0.000000000015 -1306.74433411 9 1.300133803699e+03 -8.196597199188e+03 3.012897160241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817130 -18.817117 -18.765563 -18.765558 -10.005367 -10.005349 -9.999168 -9.999151 -9.938671 -9.938656 -9.933436 -9.933423 -9.924611 -9.924605 -9.921106 -9.921099 -9.915693 -9.915683 -9.914803 -9.914800 -9.912695 -9.912686 -9.904165 -9.904161 -9.897844 -9.897841 -9.895689 -9.895687 -9.884646 -9.884645 -1.005008 -1.003227 -0.955833 -0.955775 -0.799545 -0.795352 -0.775445 -0.745136 -0.732294 -0.718778 -0.700738 -0.686308 -0.685907 -0.684014 -0.654747 -0.654025 -0.632997 -0.604236 -0.578029 -0.576620 -0.563852 -0.563534 -0.549669 -0.532323 -0.525073 -0.521880 -0.520766 -0.520340 -0.490863 -0.474782 -0.461664 -0.442880 -0.433947 -0.432322 -0.420507 -0.416200 -0.414997 -0.408839 -0.401659 -0.388923 -0.388485 -0.385773 -0.384045 -0.382833 -0.380397 -0.374626 -0.373803 -0.371526 -0.362749 -0.360540 -0.347817 -0.345945 -0.343076 -0.340575 -0.337629 -0.336393 -0.326853 -0.325093 -0.318307 -0.317628 -0.316725 -0.310587 -0.301929 -0.301812 -0.297796 -0.297761 -0.286933 -0.286900 -0.283406 -0.283399 -0.250903 -0.246367 -0.238719 -0.238175 -0.219648 -0.218534 -0.211876 -0.203464 -0.147299 -0.073933 -0.051812 -0.051491 -0.047929 -0.028039 -0.014410 0.042414 0.046835 0.068228 0.075647 0.078231 0.082027 0.083213 0.083616 0.090090 0.094045 0.098606 0.104449 0.113577 0.115312 0.119935 0.125130 0.130065 0.133924 0.134422 0.144087 0.144290 0.149716 0.151035 0.154208 0.155352 0.155458 0.158945 0.162890 0.164616 0.172932 0.174299 0.178008 0.178367 0.179147 0.179388 0.183533 0.186568 0.187777 0.190348 0.196803 0.197048 0.198542 0.204341 0.214117 0.221140 0.223643 0.227448 0.231815 0.237489 0.242255 0.246908 0.256451 0.258614 0.261631 0.269939 0.271890 0.271975 0.272992 0.279006 0.286629 0.289313 0.292008 0.297649 0.299919 0.306903 0.308711 0.314103 0.318052 0.322506 0.323759 0.324274 0.325962 0.330133 0.333490 0.336429 0.341843 0.344589 0.350463 0.351724 0.357220 0.361120 0.364740 0.365224 0.377971 0.381362 0.384385 0.387425 0.388454 0.391365 0.397894 0.402165 0.402981 0.404792 0.406950 0.413945 0.418570 0.420115 0.423346 0.429339 0.437140 0.447651 0.451041 0.452014 0.463761 0.463840 0.469642 0.472755 0.477846 0.478022 0.483045 0.494302 0.496005 0.502705 0.504692 0.509538 0.509889 0.537036 0.547115 0.557918 0.560172 0.562769 0.582731 0.588966 0.594094 0.604148 0.613149 0.618768 0.629657 0.629947 0.638953 0.640541 0.648335 0.656336 0.668545 0.672260 0.688244 0.704785 0.718303 0.735109 0.750934 0.751926 0.767405 0.773416 0.787454 0.791423 0.812339 0.824926 0.828069 0.844699 0.852469 0.857031 0.874665 0.890010 0.903647 0.904937 0.910221 0.915535 0.923815 0.947093 0.953378 0.961746 0.969981 0.975408 0.983511 0.994883 0.997224 1.015503 1.016546 1.025183 1.036004 1.043139 1.044654 1.048392 1.050033 1.063017 1.066304 1.070311 1.079046 1.084787 1.087215 1.101217 1.102342 1.104587 1.110458 1.111006 1.137128 1.137432 1.152788 1.153000 1.165209 1.180241 1.182789 1.192619 1.197993 1.204968 1.211462 1.220181 1.225475 1.250704 1.313523 1.324336 1.387244 1.392110 1.427817 1.432435 1.489868 1.493300 1.634821 1.718562 1.721485 1.785609 22.273626 22.393084 22.439069 22.502769 22.515914 22.533540 22.560360 22.566029 22.568063 22.570406 22.597862 22.605225 22.618627 22.630090 22.646474 22.662911 22.664640 22.671678 22.672769 22.679323 22.709267 22.712375 22.717178 22.758464 22.778822 22.785217 41.486013 41.516676 41.537572 41.568982 29.115650 29.115702 29.116507 29.116701 15.953506 15.955339 15.953465 15.955132 15.951158 15.952761 15.953798 15.954863 15.955451 15.955477 15.954184 15.954312 15.954472 15.954496 15.954022 15.954348 15.954376 15.954392 15.956729 15.956739 15.958435 15.958435 15.958878 15.958879 15.957689 15.957690 2.530075 2.562874 2.660874 2.668221 1.566229 1.503999 1.608557 1.554797 1.401035 1.479262 1.479154 1.597087 1.603473 1.611868 1.819629 1.452425 1.687128 1.600559 1.509068 1.664157 1.412382 1.455749 1.629776 1.486943 1.508465 1.757019 1.224328 1.277832 1.537989 1.390088 1.448977 1.281548 1.178009 1.078093 1.373082 1.069577 1.396266 1.096213 1.346840 1.267466 1.872887 1.031014 1.229962 1.167925 1.324378 1.651289 1.652825 2.260056 1.086522 1.100845 1.292909 1.422427 1.375979 1.271226 2.002526 1.688174 1.668571 2.088554 1.303627 1.241114 1.254009 1.690400 1.235474 1.235381 1.273192 1.276263 1.336939 1.349460 1.039917 1.041159 1.694205 1.488219 1.195483 1.210198 1.591992 2.330593 2.390070 1.620441 2.120262 1.560605 1.420655 1.410561 1.525389 2.153774 1.762456 1.780546 1.705736 1.769429 1.474972 1.122019 1.133816 0.990937 1.045413 1.159187 1.298551 2.011543 1.713312 1.028261 1.031707 1.230260 1.185597 1.461164 1.278844 1.285071 1.290941 1.232626 1.269523 1.263285 1.128829 1.233987 1.281178 1.235018 1.571119 1.320169 1.163445 1.537310 1.372649 1.503860 1.147266 1.131718 1.626966 1.214989 1.671741 1.253952 1.275357 1.341583 1.304222 2.050614 1.241791 1.428424 1.494164 1.267755 1.295700 1.286101 1.644319 1.209229 1.471415 1.633334 1.276132 1.393811 1.279807 1.242224 1.409454 1.438150 1.280893 1.392197 1.238690 1.658345 1.847562 1.870055 1.569825 1.744469 1.791304 1.794480 1.766951 1.594836 1.926829 1.279734 1.761535 1.759323 1.686078 1.691538 1.564261 1.722275 1.758382 1.982887 1.782338 1.781102 1.991701 1.892879 1.617638 1.857406 2.093745 1.942120 2.200777 2.166245 1.926393 1.964904 2.418528 1.788403 1.730102 2.171969 2.083923 1.978092 2.075276 1.730600 1.707355 2.045235 2.034838 2.071751 2.480858 2.168278 2.298060 2.049147 2.142276 2.206898 1.938284 2.331469 1.900347 2.472760 1.773806 2.679452 2.689159 2.153405 1.889716 1.932722 2.534949 2.414664 2.597990 2.023968 2.744794 2.709355 2.156417 2.277572 2.735634 2.566850 1.926980 2.007575 2.007118 1.794479 2.108489 2.362087 2.202804 2.555826 2.526577 2.336896 2.351841 2.476975 2.677541 2.281751 2.332817 2.475751 2.576997 2.779889 2.840979 2.656455 2.671005 2.682277 2.867939 2.852180 2.597035 3.041010 3.068637 3.039597 2.822641 2.867422 2.829607 3.063543 2.766510 3.070679 2.988969 2.577977 2.550370 3.000455 2.970174 2.996463 2.958925 3.034341 2.943034 2.797232 2.819198 2.795817 2.887542 2.635168 2.639428 2.632460 2.674334 2.935461 2.917426 2.880764 2.590193 2.595932 2.883661 2.948824 2.837489 2.644236 2.679849 2.638331 2.592044 2.687110 2.753789 2.705512 2.935717 2.891001 2.685157 2.771957 2.790748 2.805035 2.768450 2.800794 2.950753 2.935187 5.009626 5.130683 5.201360 5.178963 57.412895 57.408239 57.412793 57.413908 57.414443 57.410633 57.417483 57.408072 57.408446 57.413068 57.409129 57.389583 57.400261 57.399136 57.399399 57.374971 57.375922 57.386074 57.382498 57.397150 57.397921 57.398973 57.398381 57.390996 57.382158 57.379709 105.848178 105.843316 105.843805 105.840299 1.300133803699D+03 PT13327.100S 2018-03-20T09:25:12.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85942 0.95182 0.88566 1.05505 1.14400 1.26952 0.23386 0.32419 0.47987 1.13228 0.85942 0.95182 0.88567 1.05505 1.14427 1.26925 0.23386 0.32438 0.47968 1.13246 0.85917 0.97867 0.83751 1.31727 1.11863 0.96663 0.37005 0.21015 0.31288 1.13246 0.85917 0.97866 0.83753 1.31727 1.11890 0.96636 0.37005 0.20981 0.31325 1.17424 0.81414 0.72130 0.69041 0.87099 0.89495 0.92157 0.08544 0.16316 0.23945 1.17424 0.81414 0.72130 0.69041 0.87099 0.89474 0.92178 0.08545 0.16258 0.24002 1.17431 0.81422 0.72826 0.60137 0.86672 0.87793 0.91102 0.06565 0.12600 0.19738 1.17431 0.81422 0.72826 0.60137 0.86673 0.87770 0.91124 0.06568 0.12549 0.19785 1.17439 0.81390 0.75869 0.38745 0.91350 0.78596 0.89001 -0.14966 0.09687 -0.18337 1.17439 0.81390 0.75869 0.38745 0.91352 0.78522 0.89073 -0.14972 0.09878 -0.18522 1.17429 0.81385 0.74697 0.44200 0.89762 0.82968 0.90215 -0.11049 0.17842 -0.16267 1.17429 0.81385 0.74696 0.44203 0.89764 0.82909 0.90272 -0.11055 0.17996 -0.16411 1.17418 0.81378 0.73552 0.45870 0.91036 0.90532 0.84957 -0.05440 -0.16808 0.29680 1.17418 0.81378 0.73551 0.45871 0.91035 0.90527 0.84962 -0.05441 -0.16763 0.29659 1.17428 0.81428 0.72500 0.59995 0.86269 0.88856 0.91055 0.07305 0.11905 0.17672 1.17428 0.81428 0.72500 0.59995 0.86269 0.88839 0.91071 0.07308 0.11864 0.17710 1.17435 0.81397 0.75103 0.55172 0.92875 0.80276 0.89969 0.12574 0.23989 0.13813 1.17435 0.81397 0.75103 0.55171 0.92876 0.80202 0.90041 0.12571 0.24030 0.13775 1.17435 0.81398 0.75020 0.54664 0.92174 0.80282 0.90780 0.09067 0.22021 0.19204 1.17435 0.81398 0.75020 0.54664 0.92176 0.80213 0.90847 0.09064 0.22062 0.19162 1.17444 0.81367 0.77140 0.39915 0.89967 0.85003 0.78407 0.12961 0.01350 0.18634 1.17444 0.81367 0.77140 0.39911 0.89967 0.85015 0.78395 0.12940 0.01359 0.18632 1.17437 0.81393 0.75457 0.54967 0.92607 0.78808 0.90753 0.04611 0.19149 0.20601 1.17437 0.81393 0.75458 0.54961 0.92609 0.78726 0.90831 0.04615 0.19186 0.20561 1.17435 0.81394 0.74869 0.54976 0.93146 0.80329 0.89807 0.10781 0.27063 0.13326 1.17435 0.81394 0.74870 0.54973 0.93147 0.80258 0.89875 0.10769 0.27066 0.13322 1.17448 0.81365 0.78481 0.35641 0.90942 0.88382 0.73248 0.16187 0.12106 0.14460 1.17448 0.81365 0.78480 0.35646 0.90944 0.88421 0.73207 0.16191 0.12087 0.14482 1.17422 0.81434 0.72611 0.67482 0.91224 0.89105 0.91651 0.20831 0.16938 0.22032 1.17422 0.81434 0.72611 0.67482 0.91225 0.89087 0.91667 0.20834 0.16903 0.22064 0.51280 0.27810 0.51254 0.27594 0.51254 0.27593 0.51280 0.27809 0.51413 0.27541 0.51443 0.27778 0.51413 0.27541 0.51443 0.27778 0.51461 0.28658 0.51472 0.28739 0.51461 0.28658 0.51472 0.28739 0.51887 0.23840 0.51887 0.23840 0.51937 0.23749 0.51937 0.23749 0.51517 0.22298 0.51519 0.22304 0.51935 0.20810 0.51935 0.20817 0.51476 0.26998 0.51485 0.27070 0.51524 0.26396 0.51476 0.26998 0.51485 0.27070 0.51524 0.26396 0.46480 0.15116 0.46479 0.15118 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 54 55 56 57 58 O O O O C C 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 H H H H H H -0.335688 -0.335682 -0.103407 -0.103455 -0.575639 -0.575647 -0.362852 -0.362852 0.512269 0.512260 0.288193 0.288122 0.078270 0.078032 -0.344126 -0.344130 -0.426032 -0.426015 -0.420451 -0.420418 -0.021869 -0.021698 -0.357821 -0.357779 -0.431268 -0.431093 -0.082603 -0.082693 -0.707290 -0.707290 0.209100 0.211526 0.211531 0.209105 0.210463 0.207791 0.210462 0.207791 0.198804 0.197891 0.198806 0.197893 0.242730 0.242728 0.243136 0.243134 0.261846 0.261777 0.272544 0.272479 0.215266 0.214449 0.220806 0.215267 0.214449 0.220807 0.384040 0.384031 0.00000 -10.00535 -9.99917 -9.99915 -9.93867 -9.93866 -9.93344 -9.93342 -9.92461 -9.92461 -9.92111 -9.92110 -9.91569 -9.91568 -9.91480 -9.91480 -9.91269 -9.91269 -9.90416 -9.90416 -9.89784 -9.89784 -9.89569 -9.89569 -9.88465 -9.88464 -1.00501 -1.00323 -0.95583 -0.95578 -0.79955 -0.79535 -0.77544 -0.74514 -0.73229 -0.71878 -0.70074 -0.68631 -0.68591 -0.68401 -0.65475 -0.65402 -0.63300 -0.60424 -0.57803 -0.57662 -0.56385 -0.56353 -0.54967 -0.53232 -0.52507 -0.52188 -0.52077 -0.52034 -0.49086 -0.47478 -0.46166 -0.44288 -0.43395 -0.43232 -0.42051 -0.41620 -0.41500 -0.40884 -0.40166 -0.38892 -0.38849 -0.38577 -0.38404 -0.38283 -0.38040 -0.37463 -0.37380 -0.37153 -0.36275 -0.36054 -0.34782 -0.34595 -0.34308 -0.34058 -0.33763 -0.33639 -0.32685 -0.32509 -0.31831 -0.31763 -0.31672 -0.31059 -0.30193 -0.30181 -0.29780 -0.29776 -0.28693 -0.28690 -0.28341 -0.28340 -0.25090 -0.24637 -0.23872 -0.23817 -0.21965 -0.21853 -0.21188 -0.20346 -0.14730 -0.07393 -0.05181 -0.05149 -0.04793 -0.02804 -0.01441 0.04241 0.04684 0.06823 0.07565 0.07823 0.08203 0.08321 0.08362 0.09009 0.09405 0.09861 0.10445 0.11358 0.11531 0.11994 0.12513 0.13007 0.13392 0.13442 0.14409 0.14429 0.14972 0.15103 0.15421 0.15535 0.15546 0.15895 0.16289 0.16462 0.17293 0.17430 0.17801 0.17837 0.17915 0.17939 0.18353 0.18657 0.18778 0.19035 0.19680 0.19705 0.19854 0.20434 0.21412 0.22114 0.22364 0.22745 0.23182 0.23749 0.24226 0.24691 0.25645 0.25861 0.26163 0.26994 0.27189 0.27198 0.27299 0.27901 0.28663 0.28931 0.29201 0.29765 0.29992 0.30690 0.30871 0.31410 0.31805 0.32251 0.32376 0.32427 0.32596 0.33013 0.33349 0.33643 0.34184 0.34459 0.35046 0.35172 0.35722 0.36112 0.36474 0.36522 0.37797 0.38136 0.38438 0.38742 0.38845 0.39137 0.39789 0.40217 0.40298 0.40479 0.40695 0.41394 0.41857 0.42011 0.42335 0.42934 0.43714 0.44765 0.45104 0.45201 0.46376 0.46384 0.46964 0.47276 0.47785 0.47802 0.48305 0.49430 0.49601 0.50270 0.50469 0.50954 0.50989 0.53704 0.54712 0.55792 0.56017 0.56277 0.58273 0.58897 0.59409 0.60415 0.61315 0.61877 0.62966 0.62995 0.63895 0.64054 0.64834 0.65634 0.66854 0.67226 0.68824 0.70478 0.71830 0.73511 0.75093 0.75193 0.76740 0.77342 0.78745 0.79142 0.81234 0.82493 0.82807 0.84470 0.85247 0.85703 0.87466 0.89001 0.90365 0.90494 0.91022 0.91554 0.92382 0.94709 0.95338 0.96175 0.96998 0.97541 0.98351 0.99488 0.99722 1.01550 1.01655 1.02518 1.03600 1.04314 1.04465 1.04839 1.05003 1.06302 1.06630 1.07031 1.07905 1.08479 1.08721 1.10122 1.10234 1.10459 1.11046 1.11101 1.13713 1.13743 1.15279 1.15300 1.16521 1.18024 1.18279 1.19262 1.19799 1.20497 1.21146 1.22018 1.22548 1.25070 1.31352 1.32434 1.38724 1.39211 1.42782 1.43244 1.48987 1.49330 1.63482 1.71856 1.72149 1.78561 22.27363 22.39308 22.43907 22.50277 22.51591 22.53354 22.56036 22.56603 22.56806 22.57041 22.59786 22.60523 22.61863 22.63009 22.64647 22.66291 22.66464 22.67168 22.67277 22.67932 22.70927 22.71237 22.71718 22.75846 22.77882 22.78522 41.48601 41.51668 41.53757 41.56898 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O C C 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 H H H H H H -0.332556 -0.332569 -0.150578 -0.150553 -0.561892 -0.561892 -0.357996 -0.357986 0.501892 0.501903 0.300542 0.300746 0.167306 0.167441 -0.339845 -0.339851 -0.411468 -0.411468 -0.414044 -0.414064 -0.061597 -0.061609 -0.361790 -0.361843 -0.455422 -0.455800 -0.092558 -0.092478 -0.694212 -0.694208 0.206120 0.208948 0.208983 0.206080 0.205908 0.204483 0.205895 0.204493 0.196348 0.196046 0.196359 0.196037 0.236242 0.236248 0.238277 0.238283 0.260269 0.260319 0.286655 0.286802 0.211831 0.211540 0.218248 0.211835 0.211535 0.218250 0.383204 0.383210 0.00000 -9.17930447e-05 4.51229665e-04 -1.51009367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0011 -0.3838 0.3838 -117.9812 -198.5658 -173.0335 -7.5437 -0.0161 -0.0697 45.2123 -35.3723 -9.8400 -7.5437 -0.0161 -0.0697 -0.0084 0.4735 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0.000000162 0.000000653 0.000000667 -0.000000428 0.000000311 -0.000000851 0.000000460 0.000000402 -0.000001064 0.000001690 -0.000003268 -0.000000666 0.000000475 0.000000348 -0.000004791 -0.000008717 -0.000009666 -0.000004420 -0.000006632 0.000015487 -0.000000369 0.000000790 -0.000000678 -0.000001549 -0.000002322 0.000000589 0.000001425 -0.000000836 0.000001069 0.000000424 -0.000001370 -0.000000872 0.000001403 0.000001920 0.000000087 -0.000001384 0.000000256 0.000000822 -0.000007824 -0.000002809 0.000012249 0.000002149 0.000006971 -0.000008702 376.2757999999997 AuxInfo=1/0/N:29,30,15,16,7,8,5,6,17,19,18,20,23,25,24,26,9,10,11,12,13,14,21,28,27,22,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,26)(24,25)(27,30)(28,29)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58OOO1O1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;;;s11;s12;s7;s8;s9;s10;s9;s10;s1s13;s2s14;s11s17;s12s18;s11s19;s12s20;s3s14s21;s4s13s22;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000275519 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C26H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,15,16,7,8,5,6,17,19,18,20,23,25,24,26,9,10,11,12,13,14,21,28,27,22,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,26)(24,25)(27,30)(28,29)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58OOO1O1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;;;s11;s12;s7;s8;s9;s10;s9;s10;s1s13;s2s14;s11s17;s12s18;s11s19;s12s20;s3s14s21;s4s13s22;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22215.inp" -scrdir="/scratch/" chk=000275519-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 000275519 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 16 16 16 16 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000051 0.000013 0.058022 0.017524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2576.8219472003 356 832 356 108 108 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 58 58 58 1.00e+00 60 F C26H28O4 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 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,15,16,7,8,5,6,17,19,18,20,23,25,24,26,9,10,11,12,13,14,21,28,27,22,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,26)(24,25)(27,30)(28,29)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58OOO1O1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;;;s11;s12;s7;s8;s9;s10;s9;s10;s1s13;s2s14;s11s17;s12s18;s11s19;s12s20;s3s14s21;s4s13s22;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s15;s15;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5808143 0.0401309 0.0388926 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= 27966 NPrTT= 142492 LenC2= 18535 LenP2D= 55914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.50D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 305 306 306 306 306 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1306.11823043085 -1306.29790300366 -0.179672572814 -1306.43077634333 -0.132873339663 -1305.50967500676 0.921101336565 -1306.68142734829 -1.171752341530 -1306.74074750460 -0.059320156305 -1306.74410011312 -0.003352608526 -1306.74446223843 -0.000362125304 -1306.74452543061 -0.000063192180 -1306.74454603878 -0.000020608170 -1306.74454958282 -0.000003544042 -1306.74431722462 0.000232358198 -1306.74433175308 -0.000014528463 -1306.74432174665 0.000010006434 -1306.74433174955 -0.000010002903 -1306.74433239888 -0.000000649324 -1306.74433240611 -0.000000007233 -1306.74433240635 -0.000000000242 -1306.74433240644 -0.000000000086 -1306.74433240645 -0.000000000010 -1306.74433241 20 1.300133804940e+03 -8.196597193645e+03 3.012897109099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652244 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= 530000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.23D+03 2.02D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 8.90D+02 4.69D+00. 174 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 2.44D+00 1.23D-01. 174 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.58D-03 3.05D-03. 101 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.55D-07 3.04D-05. 17 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 2.51D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 7.17D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 817 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 527.890 -29.063 270.072 -0.003 0.009 198.178 740.294 -150.412 826.163 -0.017 0.054 369.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11564S 2018-03-20T10:13:38.000+01:00 -18.81713 -18.81712 -18.76556 -18.76556 -10.00537 -10.00535 -9.99917 -9.99915 -9.93867 -9.93866 -9.93344 -9.93342 -9.92461 -9.92460 -9.92111 -9.92110 -9.91569 -9.91568 -9.91480 -9.91480 -9.91270 -9.91269 -9.90417 -9.90416 -9.89784 -9.89784 -9.89569 -9.89569 -9.88465 -9.88465 -1.00501 -1.00323 -0.95583 -0.95577 -0.79955 -0.79535 -0.77544 -0.74514 -0.73229 -0.71878 -0.70074 -0.68631 -0.68591 -0.68401 -0.65475 -0.65403 -0.63300 -0.60424 -0.57803 -0.57662 -0.56385 -0.56354 -0.54967 -0.53232 -0.52507 -0.52188 -0.52077 -0.52034 -0.49086 -0.47478 -0.46166 -0.44288 -0.43395 -0.43232 -0.42051 -0.41620 -0.41500 -0.40884 -0.40166 -0.38892 -0.38849 -0.38577 -0.38405 -0.38284 -0.38040 -0.37463 -0.37380 -0.37153 -0.36275 -0.36054 -0.34782 -0.34595 -0.34308 -0.34058 -0.33763 -0.33639 -0.32685 -0.32509 -0.31831 -0.31763 -0.31673 -0.31059 -0.30193 -0.30181 -0.29780 -0.29776 -0.28693 -0.28690 -0.28341 -0.28340 -0.25090 -0.24637 -0.23872 -0.23818 -0.21965 -0.21853 -0.21188 -0.20346 -0.14730 -0.07394 -0.05181 -0.05149 -0.04793 -0.02804 -0.01441 0.04241 0.04683 0.06823 0.07565 0.07823 0.08203 0.08321 0.08361 0.09009 0.09405 0.09861 0.10445 0.11358 0.11531 0.11994 0.12513 0.13006 0.13392 0.13442 0.14408 0.14429 0.14972 0.15103 0.15421 0.15535 0.15546 0.15895 0.16289 0.16462 0.17293 0.17430 0.17801 0.17837 0.17915 0.17939 0.18353 0.18656 0.18777 0.19035 0.19680 0.19705 0.19854 0.20434 0.21412 0.22114 0.22364 0.22744 0.23180 0.23749 0.24226 0.24691 0.25645 0.25861 0.26163 0.26994 0.27189 0.27197 0.27299 0.27900 0.28663 0.28931 0.29201 0.29764 0.29991 0.30690 0.30870 0.31410 0.31805 0.32251 0.32375 0.32427 0.32596 0.33013 0.33349 0.33643 0.34184 0.34458 0.35047 0.35172 0.35721 0.36112 0.36474 0.36522 0.37797 0.38136 0.38438 0.38743 0.38846 0.39136 0.39789 0.40216 0.40298 0.40479 0.40695 0.41395 0.41857 0.42011 0.42335 0.42934 0.43714 0.44766 0.45103 0.45202 0.46376 0.46384 0.46964 0.47275 0.47784 0.47802 0.48305 0.49430 0.49601 0.50270 0.50470 0.50954 0.50989 0.53703 0.54711 0.55793 0.56017 0.56277 0.58273 0.58897 0.59409 0.60415 0.61315 0.61877 0.62966 0.62995 0.63895 0.64054 0.64833 0.65633 0.66854 0.67226 0.68824 0.70479 0.71830 0.73511 0.75094 0.75193 0.76741 0.77342 0.78745 0.79143 0.81235 0.82492 0.82807 0.84470 0.85247 0.85703 0.87466 0.89001 0.90365 0.90494 0.91022 0.91553 0.92382 0.94709 0.95338 0.96175 0.96998 0.97541 0.98351 0.99488 0.99722 1.01550 1.01654 1.02518 1.03600 1.04313 1.04465 1.04839 1.05003 1.06302 1.06630 1.07031 1.07904 1.08478 1.08721 1.10121 1.10234 1.10458 1.11045 1.11100 1.13713 1.13743 1.15278 1.15298 1.16520 1.18024 1.18279 1.19262 1.19799 1.20497 1.21146 1.22018 1.22547 1.25071 1.31352 1.32434 1.38724 1.39211 1.42782 1.43244 1.48987 1.49330 1.63482 1.71856 1.72149 1.78561 22.27362 22.39308 22.43907 22.50277 22.51591 22.53354 22.56036 22.56603 22.56806 22.57041 22.59786 22.60522 22.61863 22.63009 22.64647 22.66291 22.66464 22.67168 22.67277 22.67932 22.70927 22.71237 22.71718 22.75846 22.77882 22.78522 41.48601 41.51668 41.53757 41.56898 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 54 55 56 57 58 O O O O C C 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 H H H H H H -0.332553 -0.332568 -0.150578 -0.150551 -0.561865 -0.561869 -0.357983 -0.357974 0.501897 0.501905 0.300533 0.300726 0.167276 0.167407 -0.339846 -0.339851 -0.411464 -0.411460 -0.414030 -0.414053 -0.061601 -0.061609 -0.361781 -0.361828 -0.455444 -0.455821 -0.092530 -0.092461 -0.694200 -0.694197 0.206113 0.208938 0.208974 0.206074 0.205902 0.204476 0.205890 0.204486 0.196345 0.196044 0.196357 0.196034 0.236238 0.236244 0.238271 0.238278 0.260269 0.260318 0.286666 0.286814 0.211828 0.211537 0.218246 0.211832 0.211533 0.218248 0.383206 0.383213 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 29 30 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C 0.050653 0.050645 -0.150578 -0.150551 -0.146814 -0.146822 0.052394 0.052401 0.501897 0.501905 0.300533 0.300726 0.167276 0.167407 0.052543 0.052540 -0.175226 -0.175216 -0.175759 -0.175774 -0.061601 -0.061609 -0.101512 -0.101510 -0.168778 -0.169007 -0.092530 -0.092461 -0.052588 -0.052585 0.00000 -1.14450364e-04 -4.10965815e-05 1.51045862e-01 5.27890467e+02 -2.90633090e+01 2.70071555e+02 -3.02601934e-03 9.00999725e-03 1.98178084e+02 -2.0490 -0.0015 0.0013 0.0019 3.5627 8.5156 10.7707 13.2459 20.6354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4262 12.8213 20.6182 23.1260 41.0754 48.4135 61.7317 69.3947 80.3261 80.8479 82.7032 85.8621 95.5335 110.3793 110.5989 148.6246 149.2256 154.2093 190.2092 190.8468 217.3904 229.3838 230.1377 272.1497 285.0539 286.1585 326.4694 334.3776 347.4471 354.2444 363.9799 367.6456 391.1217 403.3415 404.4842 405.7209 412.6645 425.5096 451.2746 490.5306 492.7460 531.1260 545.9524 580.1044 600.3148 602.5085 628.0097 631.1346 636.2465 658.8699 720.5788 730.7129 735.7406 735.8220 757.1130 770.1120 776.6806 790.7439 791.0549 796.7873 819.4722 835.9565 845.6869 857.6994 857.8346 859.5431 862.8085 901.7228 902.3372 921.0553 921.2755 958.2630 964.8324 975.9398 981.5525 981.7375 1007.5725 1007.6629 1012.8121 1014.8858 1067.7537 1067.7972 1069.0144 1070.0000 1079.3665 1104.9530 1105.0139 1126.0808 1133.6377 1135.5385 1166.9184 1196.1294 1199.5649 1206.4185 1206.4608 1217.8231 1222.1389 1222.5449 1255.1190 1255.1403 1271.5838 1271.5937 1287.4595 1287.5422 1294.9115 1311.1737 1312.4901 1319.6646 1319.7405 1333.1616 1345.0214 1345.0344 1355.7448 1365.9219 1369.0321 1376.6900 1390.0653 1390.0685 1411.9855 1416.3453 1466.9610 1466.9982 1471.8145 1471.8616 1477.3402 1477.3841 1481.7306 1481.7591 1490.2436 1490.3010 1501.9964 1503.3046 1535.8882 1546.5282 1559.0829 1564.2112 1569.4689 1602.4340 1617.8006 1618.5361 2963.2859 2963.2938 2970.1989 2970.2032 2973.7538 2973.7769 2981.2427 2981.2863 3002.9735 3002.9792 3023.1148 3023.1152 3047.7400 3047.7442 3070.7978 3070.7991 3073.4547 3073.4722 3110.8507 3110.9000 3125.1208 3125.1817 3135.5688 3135.6211 3172.4431 3172.4585 3427.7986 3428.4498 4.3438 4.3741 3.9291 4.4526 5.0528 4.3356 3.7656 4.9929 4.5044 1.7899 6.1962 1.8673 4.0994 2.3040 2.3407 5.8219 4.8895 5.8891 4.8425 4.0649 5.4107 1.1126 1.1136 4.3449 4.3303 4.4833 3.3118 5.0223 3.9394 6.4218 8.1022 3.0666 5.8324 3.1977 3.3723 2.9201 4.5283 4.8326 6.9814 4.6272 10.3361 3.3231 2.5606 1.3128 4.6028 1.6419 3.5222 5.2662 6.4895 4.8999 4.4521 4.0585 1.0733 1.0733 10.0598 3.6919 4.8228 1.1761 1.2005 4.5643 3.4680 2.3939 1.8613 1.4687 2.9823 1.5680 3.4766 1.7525 1.7423 1.2478 1.2393 1.8042 1.3402 2.5799 1.3430 1.3659 4.0510 4.0641 3.2696 2.9424 2.5519 2.4705 1.4196 1.4299 3.0454 2.1877 2.1931 2.2039 1.3184 1.6974 3.4652 1.2194 1.1295 1.4977 1.4959 2.4211 2.1977 2.1376 1.3984 1.3980 1.2320 1.2321 1.0704 1.0705 2.6415 1.3915 1.3617 1.4232 1.4296 5.9963 1.5636 1.5635 2.2085 3.2280 4.6181 4.4874 1.2125 1.2125 3.0909 3.1854 1.0747 1.0746 1.0754 1.0754 1.0422 1.0422 1.0747 1.0747 1.0947 1.0948 2.7435 2.6603 11.7216 10.1966 8.9968 6.4792 7.3865 9.8187 6.3030 6.3434 1.0585 1.0585 1.0592 1.0592 1.0368 1.0368 1.0591 1.0592 1.0990 1.0990 1.1024 1.1024 1.1046 1.1046 1.1009 1.1009 1.0993 1.0993 1.0872 1.0872 1.0900 1.0900 1.0962 1.0962 1.0950 1.0950 1.0646 1.0645 0.0002 0.0004 0.0010 0.0014 0.0050 0.0060 0.0085 0.0142 0.0171 0.0069 0.0250 0.0081 0.0220 0.0165 0.0169 0.0758 0.0642 0.0825 0.1032 0.0872 0.1507 0.0345 0.0347 0.1896 0.2073 0.2163 0.2080 0.3308 0.2802 0.4748 0.6324 0.2442 0.5257 0.3065 0.3251 0.2832 0.4543 0.5155 0.8377 0.6560 1.4786 0.5523 0.4497 0.2603 0.9773 0.3512 0.8185 1.2359 1.5478 1.2533 1.3620 1.2768 0.3423 0.3424 3.3975 1.2901 1.7141 0.4333 0.4426 1.7073 1.3722 0.9857 0.7843 0.6366 1.2930 0.6825 1.5249 0.8395 0.8358 0.6237 0.6197 0.9761 0.7350 1.4478 0.7624 0.7756 2.4230 2.4313 1.9761 1.7856 1.7142 1.6596 0.9559 0.9646 2.0904 1.5737 1.5777 1.6466 0.9982 1.2896 2.7801 1.0279 0.9576 1.2843 1.2829 2.1156 1.9340 1.8824 1.2979 1.2976 1.1737 1.1738 1.0454 1.0456 2.6096 1.4095 1.3821 1.4603 1.4670 6.2791 1.6666 1.6665 2.3917 3.5484 5.0997 5.0109 1.3804 1.3805 3.6307 3.7649 1.3627 1.3625 1.3725 1.3727 1.3402 1.3402 1.3902 1.3903 1.4324 1.4326 3.6467 3.5422 16.2913 14.3688 12.8848 9.3403 10.7200 14.8547 9.7196 9.7908 5.4762 5.4762 5.5055 5.5055 5.4021 5.4022 5.5462 5.5465 5.8393 5.8393 5.9361 5.9361 6.0451 6.0452 6.1164 6.1165 6.1184 6.1184 6.1991 6.1992 6.2722 6.2725 6.3498 6.3500 6.4932 6.4932 7.3700 7.3718 0.2600 0.0684 0.2503 0.1783 0.8747 1.2107 0.1744 0.1346 0.1264 0.0043 3.0900 0.0445 0.0624 0.0185 0.0235 1.0143 0.0791 0.6091 0.5349 0.0075 1.1722 0.0101 0.0161 0.0160 0.2802 6.3081 3.0386 0.0166 4.4985 0.0015 14.7505 0.0736 0.0888 0.1368 0.6667 0.8270 0.3577 0.8711 10.5452 0.4568 0.0661 19.8122 28.0325 153.4880 3.4595 8.1059 12.7413 16.1545 0.8141 12.3505 1.0836 2.7954 7.0484 7.0523 6.8566 0.1241 36.7350 1.5102 1.5184 1.8594 75.0256 4.1240 26.0020 3.2884 1.8001 0.6068 10.2256 4.4258 2.7405 2.1632 0.4911 43.7780 0.5040 39.1438 2.3810 6.1589 1.9350 0.0293 21.8231 0.0042 5.2246 0.1905 2.1173 11.4223 238.2860 63.5651 0.3053 0.0058 19.1229 15.3162 0.0615 96.7094 0.0988 1.9507 0.9833 234.0848 0.0145 18.5808 2.8599 4.6529 0.0624 0.1830 1.2647 1.2576 0.4923 21.1906 0.0528 2.8881 1.6406 189.4035 0.2725 0.1205 15.2008 0.3913 12.3455 0.0844 11.9243 11.6485 9.8229 4.4199 0.1330 0.2158 0.9891 1.0832 12.8970 12.8950 2.5156 2.6929 19.1972 18.1832 190.5942 0.1069 0.0301 292.4800 102.9405 0.3174 52.6931 0.6247 0.1429 28.7185 11.1683 9.3852 16.0463 11.3178 54.0078 27.2900 122.2381 55.3058 1.8495 1.8577 3.1132 2.2362 36.4925 36.9800 84.2047 83.4150 111.1708 5.9409 22.4992 0.4520 31.6680 11.9259 14.4295 13.2990 2.6211 3.4880 0.3038 174.4135 8 8 8 8 6 6 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 1 1 1 1 1 1 0.01 0.00 0.07 -0.01 0.00 0.07 0.01 0.00 0.09 -0.01 0.00 0.09 -0.01 -0.04 -0.03 0.01 0.04 -0.03 0.03 0.01 -0.10 -0.03 -0.01 -0.10 -0.01 -0.03 0.00 0.01 0.03 0.00 0.00 -0.01 0.06 0.00 0.01 0.06 0.00 0.00 0.07 0.00 0.00 0.07 0.03 0.01 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