Gaussian 09 GINC-KIMIK2065 CBGUSER 000131230 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.2610999999997 0 1 AuxInfo=1/0/N:28,29,10,26,27,8,9,23,24,17,18,14,15,6,7,11,12,22,16,13,20,21,19,25,5,3,4,1,2/E:(1,2)(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:58OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s1;s13;s13;;s14s16;s15s16;s3s16;s19;s20;s2;s20;s21;s2s4s21;s23;s24s26;s22;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s22;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13568.inp" -scrdir="/scratch/" chk=000131230.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131230 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 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 27 28 28 28 29 29 29 12 13 22 25 19 25 6 7 11 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 40 41 42 43 14 15 17 44 18 45 17 18 19 46 47 20 21 23 24 25 28 29 48 26 49 27 50 27 51 52 53 54 55 56 57 58 1.4216 1.3705 1.4317 1.3671 1.24 1.2365 1.4696 1.4696 1.4628 1.5296 1.0982 1.0945 1.5294 1.0969 1.0981 1.5245 1.0975 1.096 1.5245 1.0976 1.0959 1.0968 1.0954 1.5203 1.0988 1.0982 1.0947 1.0969 1.3948 1.3949 1.3949 1.0866 1.3949 1.0859 1.3949 1.3948 1.4544 1.0869 1.0866 1.4941 1.3949 1.3948 1.3949 1.4571 1.5211 1.5211 1.0973 1.3948 1.087 1.395 1.0872 1.3948 1.0861 1.086 1.0957 1.0943 1.0951 1.0956 1.0942 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 12 22 6 6 7 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 10 10 36 8 8 8 9 9 38 5 5 5 12 12 40 1 1 1 11 11 42 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 3 3 16 19 19 21 20 20 24 2 2 2 28 28 29 20 20 26 21 21 27 2 2 4 23 23 27 24 24 26 22 22 22 53 53 54 22 22 22 56 56 57 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 25 7 11 11 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 10 36 37 36 37 37 9 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 14 15 15 17 44 44 18 45 45 18 19 19 16 46 46 16 47 47 16 20 20 21 23 23 24 25 25 28 29 48 29 48 48 26 49 49 27 50 50 4 21 21 27 51 51 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58 116.8007 116.763 111.1981 110.4681 110.4646 111.145 110.8274 111.3646 109.3354 106.9025 107.1009 111.1367 109.9298 110.7929 107.8599 109.675 107.3274 111.3221 109.5798 109.7553 109.48 109.6535 106.9487 111.3509 109.5637 109.7409 109.4419 109.7002 106.94 110.4472 109.5013 110.1019 109.4897 110.1015 107.1355 110.6741 110.5365 112.2464 106.8281 110.9812 105.3105 108.7451 110.4138 108.9669 109.3805 110.1849 109.1409 119.991 120.001 120.008 119.9983 120.306 119.6957 119.9918 122.3663 117.6143 119.9995 120.0114 119.9891 119.9989 118.9178 121.0825 120.0037 118.3513 121.635 120.2685 117.3184 122.4131 121.2944 118.7048 120.0008 119.995 121.3001 118.7049 109.2136 109.2279 110.2853 111.8766 109.2173 107.0003 120.0022 120.7401 119.2576 120.0056 120.8694 119.1246 124.1985 111.468 124.3335 120.0054 120.0073 119.9872 119.991 120.01 119.9989 110.8438 111.2875 110.8511 108.6586 106.6412 108.4029 110.9075 111.4633 110.3457 108.7243 106.6237 108.6236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 13 13 13 12 12 25 25 25 22 22 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 1 1 15 15 1 1 14 14 13 13 44 44 13 13 45 45 18 18 19 19 17 17 19 19 17 17 18 18 3 3 16 16 19 19 23 23 19 19 21 21 20 20 25 25 20 20 24 24 2 2 2 29 29 29 48 48 48 2 2 2 28 28 28 48 48 48 20 20 49 49 21 21 50 50 23 23 51 51 1 1 1 1 1 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 12 12 12 13 13 22 22 22 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27 27 11 42 43 14 15 28 29 48 4 21 8 30 31 8 30 31 9 32 33 9 32 33 12 40 41 12 40 41 10 34 35 10 34 35 10 34 35 10 36 37 10 36 37 10 36 37 9 38 39 9 38 39 9 38 39 8 38 39 8 38 39 8 38 39 1 42 43 1 42 43 1 42 43 17 44 17 44 18 45 18 45 16 46 16 46 16 47 16 47 14 46 14 46 15 47 15 47 3 20 3 20 21 23 21 23 24 25 24 25 26 49 26 49 27 50 27 50 2 4 2 4 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 27 51 27 51 26 52 26 52 24 52 24 52 -150.9166 -30.9027 88.9558 150.1049 -29.9979 88.6752 -148.6785 -31.3532 -0.0042 -179.9419 -58.9744 62.8253 -178.0547 177.9987 -60.2016 58.9184 58.9553 178.2916 -63.2477 -178.0158 -58.6795 59.7812 -78.2344 163.6152 46.3651 158.3128 40.1624 -77.0877 55.8186 -65.4322 177.4065 -66.8462 171.903 54.7417 177.5384 56.2875 -60.8737 -55.7973 65.4136 -177.4534 -176.3632 -55.1522 61.9807 67.0518 -171.7372 -54.6043 -52.3169 68.3322 -174.1225 68.9922 -170.3587 -52.8134 -173.964 -53.3149 64.2304 52.3191 -68.3369 174.125 -68.9629 170.3811 52.843 173.9989 53.3428 -64.1953 179.259 58.6059 -61.3713 -60.3528 178.9941 59.0169 53.9425 -66.7106 173.3122 179.8937 -0.1772 -0.0034 179.9256 -179.9 -1.857 -0.0028 178.0402 0.0091 179.6814 -179.9204 -0.2481 0.0034 178.8729 -178.1312 0.7383 -0.0085 -179.6736 -179.9752 0.3597 0.0022 -178.8292 179.969 1.1375 29.9513 -150.0374 -150.0155 29.9958 -119.936 60.0129 60.053 -119.998 179.9547 -0.0545 0.0064 179.9972 -179.9595 0.1784 -0.0099 -179.8719 -0.0001 -179.7674 -179.9911 0.2415 -120.0526 60.0098 59.9384 -119.9992 58.0703 179.1179 -60.1541 -62.9771 58.0705 178.7985 178.7535 -60.1989 60.5291 -59.488 179.217 58.435 61.5511 -59.7438 179.4741 -178.8675 59.8376 -60.9444 0.0071 -179.9803 179.8712 -0.1163 -0.0027 -179.953 179.7687 -0.1815 -0.0008 179.9494 179.9867 -0.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 348 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= 27028 NPrTT= 137199 LenC2= 21429 LenP2D= 63893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.38D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00322 0.00446 0.00487 0.00601 0.00640 0.00663 0.00805 0.01011 0.01121 0.01415 0.01503 0.01781 0.01853 0.01924 0.02052 0.02096 0.02137 0.02140 0.02147 0.02151 0.02153 0.02157 0.02157 0.02157 0.02158 0.02163 0.02176 0.02204 0.02315 0.02453 0.02634 0.02973 0.03127 0.03547 0.03852 0.04079 0.04391 0.04537 0.04884 0.04904 0.04983 0.05101 0.05147 0.05585 0.05637 0.05653 0.05668 0.05735 0.05760 0.05801 0.05826 0.05986 0.06135 0.06232 0.06746 0.07965 0.07988 0.07995 0.08032 0.08541 0.08900 0.09051 0.09127 0.09295 0.11109 0.11995 0.12309 0.12411 0.13374 0.14934 0.15175 0.15760 0.15952 0.15972 0.15991 0.15997 0.16000 0.16002 0.16006 0.16020 0.16020 0.16045 0.16073 0.16095 0.16338 0.17211 0.18084 0.19262 0.21228 0.21641 0.21978 0.22008 0.22113 0.22555 0.22806 0.23448 0.23739 0.24572 0.24813 0.24903 0.25008 0.25078 0.25377 0.26065 0.26870 0.28112 0.28999 0.29139 0.29537 0.30220 0.30428 0.30623 0.31795 0.32643 0.33643 0.33845 0.33888 0.33905 0.33955 0.33962 0.34020 0.34027 0.34032 0.34052 0.34136 0.34144 0.34179 0.34193 0.34247 0.34287 0.34309 0.34312 0.34343 0.34357 0.34533 0.34680 0.34956 0.35094 0.35140 0.35166 0.35185 0.35222 0.35269 0.35289 0.35479 0.36032 0.36569 0.37692 0.38226 0.38804 0.41852 0.42334 0.42381 0.43511 0.44136 0.46148 0.46440 0.46489 0.46504 0.46574 0.46777 0.48185 0.49074 0.51326 0.54303 0.86990 0.88408 RFO step: Lambda=-9.70033179D-09. 1 2 0.00065228 0.00000014 0.00000007 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 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.79043 2.63899 2.85447 2.63887 2.39776 2.37621 2.80938 2.80810 2.79981 2.91442 2.12198 2.08954 2.91492 2.08972 2.12152 2.92080 2.09234 2.09206 2.92182 2.09245 2.09195 2.09764 2.09064 2.90013 2.08797 2.10913 2.09448 2.09169 2.68686 2.68168 2.64481 2.06773 2.66378 2.06676 2.69247 2.67907 2.81519 2.06856 2.07056 2.87935 2.69497 2.67660 2.68338 2.82372 2.90109 2.89078 2.08984 2.66809 2.06916 2.66231 2.06573 2.67342 2.07027 2.06964 2.08722 2.08924 2.08355 2.08702 2.08836 2.08510 2.06139 2.03492 1.94281 1.96783 1.97641 1.93819 1.93115 1.90222 1.90398 1.91925 1.86778 1.93516 1.89065 1.94150 1.92000 1.90171 1.87384 1.93049 1.89875 1.90922 1.91286 1.93139 1.88014 1.93430 1.89587 1.90877 1.91165 1.93218 1.87990 1.92239 1.90819 1.92894 1.90839 1.92860 1.86634 1.92315 1.90565 1.96960 1.89119 1.90521 1.86676 1.85769 1.91275 1.92412 1.94353 1.92396 1.90165 2.01478 2.17059 2.09782 2.09122 2.06840 2.12356 2.08197 2.11323 2.08798 2.07205 2.07406 2.13677 2.10904 2.11225 2.06188 2.11421 2.07810 2.09080 2.13002 2.07025 2.07789 2.16805 2.04034 2.07443 2.09308 2.08694 2.10160 1.89923 1.83581 1.86375 1.99246 1.91911 1.94672 2.11112 2.07452 2.09753 2.10428 2.06827 2.11058 2.14736 1.95795 2.17784 2.09443 2.09051 2.09824 2.08871 2.09540 2.09899 1.93050 1.91638 1.93413 1.89085 1.90414 1.88678 1.93317 1.91640 1.93595 1.89081 1.89372 1.89267 -3.13584 -1.03215 1.06083 -3.13637 0.00506 1.42327 -2.71807 -0.64752 0.03875 -3.09421 -1.03572 1.08135 3.13058 3.00425 -1.16187 0.88736 1.03259 3.14100 -1.08660 -3.01198 -0.90357 1.15202 -1.46745 2.74059 0.66717 2.59013 0.51499 -1.55844 0.98800 -1.11391 3.11973 -1.14494 3.03633 0.98679 3.09486 0.99295 -1.05659 -0.98590 1.11501 -3.12082 -3.07685 -0.97593 1.07142 1.15652 -3.02575 -0.97840 -0.93892 1.15845 -3.07495 1.15455 -3.03127 -0.98148 -3.05760 -0.96023 1.08955 0.93976 -1.15748 3.07600 -1.15175 3.03419 0.98449 3.06098 0.96373 -1.08597 3.08527 1.00152 -1.11131 -1.11397 3.08547 0.97265 0.91312 -1.17063 2.99973 -3.13978 -0.00142 0.00198 3.14033 3.13220 -0.01214 -0.00957 3.12927 0.00697 -3.14130 -3.13128 0.00364 0.00839 3.13653 -3.13049 -0.00235 -0.00813 3.13995 -3.12393 0.02414 0.00035 -3.12769 3.11518 -0.01286 0.20855 -3.04205 -2.90625 0.12633 -1.94674 1.16550 1.30010 -1.87084 3.13288 0.05107 0.02117 -3.06063 -3.13928 -0.00077 -0.02540 3.11311 -0.00143 -3.13139 3.07986 -0.05009 -3.02626 0.12414 0.17541 -2.95736 1.03366 3.11958 -1.08045 -1.01079 1.07513 -3.12490 3.06935 -1.12791 0.95524 -1.08228 3.11334 1.02169 0.99838 -1.08919 3.10236 -3.09626 1.09936 -0.99228 0.00971 -3.13667 -3.12876 0.00804 -0.01453 3.14135 3.11515 -0.01217 0.01047 3.13775 -3.12631 0.00097 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 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-0.00016 0.00002 0.00000 0.00003 0.00022 0.00020 0.00023 0.00000 0.00001 -0.00001 -0.00013 -0.00011 -0.00014 0.00043 0.00049 0.00051 0.00059 0.00065 0.00066 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00009 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00011 0.00010 -0.00001 -0.00002 -0.00006 -0.00007 0.00007 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 -0.00009 0.00002 -0.00007 0.00004 0.00002 0.00001 -0.00004 -0.00005 0.00004 -0.00007 0.00011 0.00000 -0.00068 -0.00057 -0.00075 -0.00064 0.00070 0.00055 0.00060 0.00045 -0.00023 -0.00041 -0.00008 -0.00026 0.00023 0.00021 0.00009 0.00007 0.00001 -0.00004 0.00019 0.00013 -0.00013 -0.00016 -0.00031 -0.00034 0.00023 0.00025 0.00022 0.00024 0.00026 0.00023 0.00021 0.00023 0.00020 0.00017 0.00018 0.00015 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 -0.00003 0.00000 -0.00001 0.00002 0.00006 0.00002 0.00011 0.00008 -0.00004 -0.00001 -0.00007 -0.00004 2.79043 2.63901 2.85445 2.63888 2.39775 2.37621 2.80940 2.80814 2.79981 2.91442 2.12197 2.08953 2.91490 2.08972 2.12151 2.92078 2.09233 2.09206 2.92181 2.09244 2.09194 2.09763 2.09064 2.90014 2.08796 2.10914 2.09447 2.09168 2.68686 2.68168 2.64481 2.06773 2.66377 2.06676 2.69247 2.67908 2.81515 2.06856 2.07056 2.87939 2.69493 2.67660 2.68339 2.82371 2.90112 2.89079 2.08982 2.66808 2.06916 2.66230 2.06573 2.67343 2.07027 2.06964 2.08721 2.08924 2.08356 2.08702 2.08836 2.08509 2.06141 2.03493 1.94276 1.96783 1.97629 1.93819 1.93114 1.90225 1.90396 1.91922 1.86779 1.93519 1.89063 1.94148 1.92001 1.90172 1.87384 1.93050 1.89876 1.90922 1.91286 1.93140 1.88013 1.93429 1.89589 1.90878 1.91164 1.93218 1.87990 1.92237 1.90819 1.92895 1.90839 1.92862 1.86635 1.92325 1.90559 1.96960 1.89113 1.90521 1.86678 1.85763 1.91272 1.92411 1.94357 1.92398 1.90167 2.01476 2.17057 2.09785 2.09120 2.06837 2.12361 2.08196 2.11321 2.08802 2.07208 2.07408 2.13673 2.10903 2.11227 2.06187 2.11420 2.07813 2.09078 2.13006 2.07019 2.07793 2.16799 2.04039 2.07444 2.09308 2.08698 2.10157 1.89915 1.83585 1.86378 1.99247 1.91910 1.94674 2.11112 2.07454 2.09752 2.10428 2.06828 2.11057 2.14737 1.95793 2.17784 2.09443 2.09050 2.09825 2.08871 2.09539 2.09900 1.93053 1.91636 1.93414 1.89086 1.90412 1.88676 1.93314 1.91642 1.93597 1.89081 1.89372 1.89267 -3.13622 -1.03253 1.06047 -3.13613 0.00542 1.42387 -2.71748 -0.64689 0.03863 -3.09436 -1.03570 1.08135 3.13061 3.00447 -1.16167 0.88759 1.03259 3.14101 -1.08661 -3.01210 -0.90368 1.15188 -1.46701 2.74109 0.66768 2.59072 0.51564 -1.55777 0.98802 -1.11389 3.11977 -1.14489 3.03638 0.98685 3.09492 0.99300 -1.05653 -0.98595 1.11496 -3.12086 -3.07689 -0.97598 1.07138 1.15646 -3.02581 -0.97845 -0.93895 1.15840 -3.07499 1.15452 -3.03131 -0.98152 -3.05764 -0.96029 1.08950 0.93980 -1.15743 3.07604 -1.15171 3.03424 0.98452 3.06102 0.96378 -1.08593 3.08532 1.00161 -1.11128 -1.11397 3.08550 0.97261 0.91310 -1.17061 2.99968 -3.13967 -0.00133 0.00197 3.14031 3.13214 -0.01222 -0.00950 3.12933 0.00693 -3.14133 -3.13131 0.00362 0.00830 3.13656 -3.13056 -0.00231 -0.00810 3.13997 -3.12398 0.02409 0.00039 -3.12776 3.11529 -0.01286 0.20787 -3.04262 -2.90700 0.12569 -1.94604 1.16605 1.30070 -1.87040 3.13265 0.05067 0.02109 -3.06089 -3.13905 -0.00056 -0.02531 3.11318 -0.00143 -3.13143 3.08005 -0.04996 -3.02639 0.12398 0.17511 -2.95771 1.03389 3.11984 -1.08023 -1.01055 1.07539 -3.12467 3.06955 -1.12769 0.95544 -1.08212 3.11351 1.02185 0.99847 -1.08909 3.10243 -3.09615 1.09948 -0.99219 0.00968 -3.13667 -3.12877 0.00806 -0.01447 3.14137 3.11525 -0.01209 0.01043 3.13774 -3.12639 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002125 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.351680e-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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 27 28 28 28 29 29 29 12 13 22 25 19 25 6 7 11 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 40 41 42 43 14 15 17 44 18 45 17 18 19 46 47 20 21 23 24 25 28 29 48 26 49 27 50 27 51 52 53 54 55 56 57 58 1.4766 1.3965 1.5105 1.3964 1.2688 1.2574 1.4867 1.486 1.4816 1.5422 1.1229 1.1057 1.5425 1.1058 1.1227 1.5456 1.1072 1.1071 1.5462 1.1073 1.107 1.11 1.1063 1.5347 1.1049 1.1161 1.1084 1.1069 1.4218 1.4191 1.3996 1.0942 1.4096 1.0937 1.4248 1.4177 1.4897 1.0946 1.0957 1.5237 1.4261 1.4164 1.42 1.4942 1.5352 1.5297 1.1059 1.4119 1.095 1.4088 1.0931 1.4147 1.0955 1.0952 1.1045 1.1056 1.1026 1.1044 1.1051 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 12 22 6 6 7 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 10 10 36 8 8 8 9 9 38 5 5 5 12 12 40 1 1 1 11 11 42 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 3 3 16 19 19 21 20 20 24 2 2 2 28 28 29 20 20 26 21 21 27 2 2 4 23 23 27 24 24 26 22 22 22 53 53 54 22 22 22 56 56 57 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 25 7 11 11 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 10 36 37 36 37 37 9 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 14 15 15 17 44 44 18 45 45 18 19 19 16 46 46 16 47 47 16 20 20 21 23 23 24 25 25 28 29 48 29 48 48 26 49 49 27 50 50 4 21 21 27 51 51 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58 118.109 116.5925 111.3147 112.7481 113.2398 111.0499 110.6468 108.9892 109.0897 109.9648 107.016 110.8767 108.3261 111.24 110.0081 108.9598 107.3634 110.6091 108.7906 109.3903 109.599 110.6605 107.7241 110.8273 108.6256 109.3646 109.5293 110.7059 107.7103 110.1451 109.3313 110.5202 109.3428 110.5006 106.9336 110.1885 109.1856 112.8495 108.3574 109.1606 106.9573 106.4375 109.5922 110.2439 111.3561 110.2349 108.9564 115.4382 124.3655 120.1962 119.8181 118.5105 121.6712 119.2882 121.0792 119.6323 118.7199 118.835 122.4278 120.8389 121.0228 118.1372 121.1351 119.0663 119.7941 122.0413 118.6168 119.0545 124.22 116.9029 118.8563 119.9245 119.573 120.413 108.8181 105.1843 106.7852 114.1593 109.9567 111.5388 120.9584 118.8615 120.1799 120.5665 118.5029 120.9272 123.0347 112.1825 124.7808 120.0019 119.7774 120.2201 119.6743 120.0576 120.2631 110.6094 109.8002 110.8172 108.3379 109.0991 108.1048 110.7625 109.8018 110.922 108.3355 108.5021 108.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 13 13 13 12 12 25 25 25 22 22 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 1 1 15 15 1 1 14 14 13 13 44 44 13 13 45 45 18 18 19 19 17 17 19 19 17 17 18 18 3 3 16 16 19 19 23 23 19 19 21 21 20 20 25 25 20 20 24 24 2 2 2 29 29 29 48 48 48 2 2 2 28 28 28 48 48 48 20 20 49 49 21 21 50 50 23 23 51 1 1 1 1 1 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 12 12 12 13 13 22 22 22 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27 11 42 43 14 15 28 29 48 4 21 8 30 31 8 30 31 9 32 33 9 32 33 12 40 41 12 40 41 10 34 35 10 34 35 10 34 35 10 36 37 10 36 37 10 36 37 9 38 39 9 38 39 9 38 39 8 38 39 8 38 39 8 38 39 1 42 43 1 42 43 1 42 43 17 44 17 44 18 45 18 45 16 46 16 46 16 47 16 47 14 46 14 46 15 47 15 47 3 20 3 20 21 23 21 23 24 25 24 25 26 49 26 49 27 50 27 50 2 4 2 4 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 27 51 27 51 26 52 26 52 24 52 24 -179.6704 -59.138 60.7814 -179.7005 0.2897 81.5474 -155.7337 -37.1003 2.2202 -177.285 -59.3425 61.9566 179.3688 172.1308 -66.5701 50.8421 59.163 179.9658 -62.2576 -172.5736 -51.7708 66.0058 -84.0785 157.0245 38.2262 148.4036 29.5066 -89.2918 56.608 -63.8226 178.7474 -65.6002 173.9691 56.5391 177.3225 56.8919 -60.5381 -56.488 63.8856 -178.8098 -176.2904 -55.9168 61.3879 66.2636 -173.3628 -56.0582 -53.796 66.3743 -176.1817 66.1509 -173.6788 -56.2348 -175.1876 -55.0173 62.4267 53.8444 -66.3189 176.2417 -65.9901 173.8465 56.4071 175.3813 55.2179 -62.2215 176.7727 57.3829 -63.6732 -63.8256 176.7846 55.7285 52.3178 -67.072 171.8719 -179.896 -0.0815 0.1133 179.9278 179.4618 -0.6958 -0.5484 179.294 0.3993 -179.9831 -179.4092 0.2084 0.4809 179.7101 -179.3638 -0.1346 -0.4657 179.906 -178.9883 1.3834 0.0201 -179.2036 178.4867 -0.7369 11.9491 -174.2966 -166.5159 7.2384 -111.5398 66.7783 74.4904 -107.1915 179.5006 2.9262 1.2131 -175.3613 -179.8676 -0.0442 -1.4555 178.368 -0.0821 -179.4155 176.4632 -2.8702 -173.3922 7.1129 10.0504 -169.4444 59.2243 178.739 -61.9051 -57.9141 61.6006 -179.0435 175.8606 -64.6247 54.7313 -62.0101 178.3811 58.5388 57.203 -62.4059 177.7519 -177.4025 62.9887 -56.8536 0.5563 -179.718 -179.2648 0.4609 -0.8324 179.9858 178.4847 -0.6971 0.5999 179.78 -179.1245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -4.8535 4.0648 -2.7280 6.8935 -167.1564 -170.5932 -169.9030 9.1140 -21.3960 2.8087 2.0612 -1.3757 -0.6855 9.1140 -21.3960 2.8087 -29.8193 21.0285 -12.4907 26.3507 51.1028 -94.5632 38.1801 -18.1171 2.5942 3.9739 -16144.2516 -3600.0496 -1437.2316 311.2811 -579.0446 162.7985 -17.3126 -100.8313 -51.6588 -3375.0050 -2963.2232 -779.5939 4.1123 -47.5427 1.2381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:28,29,10,26,27,8,9,23,24,17,18,14,15,6,7,11,12,22,16,13,20,21,19,25,5,3,4,1,2/E:(1,2)(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:58OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s1;s13;s13;;s14s16;s15s16;s3s16;s19;s20;s2;s20;s21;s2s4s21;s23;s24s26;s22;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s22;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327194 0.0581163 0.0533990 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= 334 334 334 334 334 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 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= 27028 NPrTT= 137199 LenC2= 19517 LenP2D= 57549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.13D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 330 330 330 330 330 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1285.31398703812 -1285.49791200367 -0.183924965550 -1285.58865660495 -0.090744601277 -1284.40054925510 1.188107349850 -1285.77462104090 -1.374071785796 -1285.79989547140 -0.025274430504 -1285.83521197399 -0.035316502587 -1285.88485914350 -0.049647169510 -1285.88580998139 -0.000950837887 -1285.88587318133 -0.000063199947 -1285.88588123281 -0.000008051480 -1285.88584035016 0.000040882654 -1285.88585085344 -0.000010503280 -1285.88584541072 0.000005442716 -1285.88585271170 -0.000007300977 -1285.88585292638 -0.000000214678 -1285.88585293816 -0.000000011778 -1285.88585293869 -0.000000000531 -1285.88585293879 -0.000000000099 -1285.88585293886 -0.000000000079 -1285.88585294 20 1.281444250921e+03 -8.452298069452e+03 3.157412796620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 402653184 MDV= 402405123 LenX= 402405123 LenY= 402283578 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. -1.90951066e+00 1.59919808e+00 -1.07327622e+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 8 8 8 8 7 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 1 -0.002174053 -0.019363336 0.029186515 0.002021738 0.001608352 -0.025247190 0.028395877 -0.029790309 0.021507655 -0.000366961 -0.007821756 0.027637487 0.003872222 -0.004567260 -0.003709416 -0.002081645 0.010050893 -0.011542923 -0.007346115 0.000778550 -0.011929161 0.000110574 0.003569558 -0.000682690 -0.003573402 -0.000532261 -0.000354772 -0.002333081 0.002232713 -0.000805281 0.000956165 -0.014545808 -0.005760344 -0.013980238 0.011170491 -0.012649345 -0.001568661 0.001643601 -0.007883547 0.002931220 -0.009516828 0.014776728 0.008978571 0.007602507 -0.016863988 0.004114886 0.012196430 -0.006140708 -0.008692331 -0.010403286 0.011547375 -0.009122158 0.004672293 -0.008374571 0.003309185 0.009760511 -0.004050859 -0.009356588 -0.010952347 -0.001065978 0.000448470 0.006888969 -0.010423053 -0.030762941 0.011693273 0.024342299 0.007584174 -0.006949710 -0.005275911 0.002459215 0.012255539 -0.003803642 0.002895907 -0.002921096 0.000137997 0.007446384 -0.003342838 -0.008256608 0.005141061 0.009480067 -0.004171283 0.007469065 0.004841527 0.001710216 0.001349551 -0.001512144 -0.012278031 -0.002143651 0.001981076 0.015030177 0.007914358 -0.003413062 -0.000581630 0.002683271 -0.006742984 -0.000630974 -0.003724163 0.001558034 0.014477513 0.002189405 -0.001910395 -0.005806126 0.003497448 0.006402813 0.002521382 0.002156495 -0.002192267 -0.005730653 -0.006819757 -0.002980542 0.001923633 -0.002093507 0.001842314 0.007797779 -0.004403279 0.004970125 -0.003040641 -0.005247907 -0.003240244 -0.001883077 0.004737703 0.004006442 0.011858812 0.005081849 0.006668430 -0.001917639 -0.003964067 0.001700084 -0.007431894 -0.004866998 -0.001599796 0.003117878 -0.005728489 0.000235802 -0.002759199 0.005825263 0.000197579 0.001790427 0.004989034 0.003174378 -0.002804645 0.005860264 -0.005457389 0.004449220 -0.000444092 -0.005883090 0.001444992 -0.003110991 0.004203594 0.002519481 0.003866864 -0.001472900 -0.004755946 0.002749577 0.004969424 -0.002936726 -0.002121548 0.004409273 -0.005396286 -0.004338964 0.001324815 0.003987741 0.004419088 -0.001485577 0.005130562 -0.000435360 0.006024779 -0.003803487 -0.002729852 0.001728256 0.005354359 -0.001924085 -0.007245265 -0.001502006 0.030762941 0.008495515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1285.91971332632 -1285.91972101004 -0.000007683724 -1285.92005938552 -0.000338375474 -1285.92006383929 -0.000004453775 -1285.92006126493 0.000002574358 -1285.92006531743 -0.000004052500 -1285.92006573040 -0.000000412968 -1285.92006573427 -0.000000003874 -1285.92006573451 -0.000000000230 -1285.92006573450 0.000000000002 -1285.92006573454 -0.000000000040 -1285.92006573 11 1.279480167259e+03 -8.141083670873e+03 3.003573769092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 402653184 MDV= 402405123 LenX= 402405123 LenY= 402283578 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. (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 -18.801164 -18.797261 -18.757516 -18.740897 -13.992815 -10.027631 -9.981530 -9.971568 -9.963693 -9.954909 -9.934365 -9.929585 -9.925591 -9.922156 -9.920453 -9.919704 -9.919690 -9.919173 -9.918292 -9.914042 -9.910185 -9.908620 -9.905719 -9.904697 -9.894518 -9.893603 -9.893451 -9.892480 -9.889699 -1.002737 -0.973920 -0.935742 -0.925624 -0.845174 -0.794698 -0.779359 -0.728606 -0.728194 -0.708214 -0.696007 -0.692079 -0.681467 -0.681302 -0.661922 -0.629138 -0.606493 -0.595704 -0.574521 -0.563151 -0.558898 -0.556016 -0.545106 -0.530715 -0.507229 -0.495914 -0.494932 -0.485380 -0.475201 -0.449538 -0.439584 -0.434486 -0.425779 -0.422795 -0.417163 -0.410995 -0.405628 -0.404207 -0.402152 -0.397158 -0.391872 -0.389823 -0.386162 -0.378432 -0.373309 -0.367184 -0.363938 -0.358196 -0.354554 -0.351682 -0.347870 -0.346978 -0.343274 -0.338081 -0.335120 -0.327326 -0.323064 -0.319243 -0.317285 -0.315075 -0.309979 -0.307556 -0.304064 -0.289330 -0.285130 -0.282664 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1.710380 1.753032 1.792752 1.808535 22.265538 22.400485 22.474104 22.482376 22.502579 22.526426 22.538788 22.566561 22.576434 22.579665 22.593505 22.596050 22.609682 22.623618 22.628882 22.645524 22.666998 22.667400 22.670891 22.691173 22.697781 22.729508 22.779023 22.786071 31.541137 41.532289 41.558665 41.562253 41.589409 29.115525 29.115888 29.116538 29.116954 22.049402 15.954918 15.954917 15.956726 15.960813 15.958067 15.952995 15.952623 15.957122 15.955695 15.958374 15.958630 15.953932 15.955691 15.954402 15.953852 15.954171 15.953349 15.954272 15.954244 15.956174 15.958898 15.957453 15.957704 15.956218 2.473031 2.532087 2.605458 2.799102 1.700722 1.532492 1.550414 1.421123 1.537548 1.647205 1.643873 1.636898 1.611619 1.458620 1.688515 1.367046 1.679245 1.611659 1.627353 1.408679 1.502723 1.549481 1.596172 1.498964 1.390175 1.379973 1.327289 1.292135 1.484158 1.410689 1.070857 1.284432 1.434669 1.323325 1.512963 1.449029 1.383982 1.204297 1.164878 1.245020 1.765066 1.247963 1.168324 1.186706 1.225369 1.301676 1.670138 1.479682 1.295464 1.313991 1.084517 1.408740 1.397783 1.525896 1.365192 1.314894 1.543380 1.394979 1.336627 1.466592 1.601848 1.389350 1.149532 1.837332 1.497746 1.458752 1.468629 1.519116 1.544751 2.257682 1.375777 1.272301 1.152703 2.404727 1.797333 2.348865 1.677213 1.837571 1.902745 1.459178 1.399139 1.931623 1.883215 2.067559 2.297840 1.157056 1.178230 1.202486 1.149106 1.792645 1.203697 1.260762 1.298590 1.309564 1.456064 1.241502 1.213213 1.164956 1.163044 1.237456 1.210116 1.267271 1.423106 1.150574 1.396812 1.341203 1.473587 1.257800 1.116888 1.341779 1.439200 1.265240 1.408739 1.542333 1.269362 1.598373 1.281437 1.356930 1.302931 1.376796 1.305485 1.346357 1.173004 1.395215 1.407892 1.352191 1.308710 1.315377 1.465548 1.505270 1.410733 1.337028 1.304331 1.623072 1.552697 1.692047 1.606006 1.394231 1.581426 1.517022 1.578054 1.614993 1.656951 1.450495 1.424910 1.452867 1.578515 1.393657 1.640090 1.524383 1.499528 1.586777 1.418437 1.344403 1.861245 1.587325 1.678977 1.669041 1.645339 1.868995 1.648378 1.801114 1.606871 1.727385 1.815420 1.872736 1.833963 1.775249 1.861675 1.805158 1.675486 2.074093 1.961087 1.767344 2.007183 1.929568 2.226968 1.955523 1.982046 2.296367 2.245926 1.959749 2.236246 2.257677 1.855319 2.140268 2.167407 2.395689 2.389403 2.121197 2.283938 2.252157 2.096869 1.894117 2.380473 2.219910 1.987217 2.208988 1.799008 2.144508 2.452074 2.092917 2.200910 2.017519 2.173596 2.924334 2.205903 2.920764 2.081851 2.179246 2.554957 2.119412 2.023369 2.193797 2.362246 2.522514 2.509581 2.515205 2.213666 2.731154 2.372639 2.595177 2.635465 2.760428 2.809432 2.615072 2.571918 2.770964 2.797937 2.561055 2.615824 2.843385 2.892923 2.767453 2.842793 2.777883 2.945965 2.879987 2.906135 2.937028 2.989020 2.866887 2.804054 2.899914 2.929598 3.092909 2.899611 2.945494 2.820181 2.833967 2.889492 2.944399 2.860605 2.703591 2.564319 2.706760 2.638262 2.798264 2.657095 2.607315 2.666238 2.702038 2.641226 2.639346 2.892921 2.744577 2.872180 2.804025 2.729563 2.781904 2.693618 2.811201 2.966321 2.778498 3.101846 2.822205 2.747686 2.884510 2.835845 2.813547 2.899258 2.842986 2.923925 3.003228 3.084090 3.866136 5.148555 5.127741 5.404631 5.359759 57.410803 57.406081 57.408756 57.413548 57.409860 57.410046 57.409907 57.403802 57.407047 57.412193 57.402880 57.393538 57.400398 57.374570 57.397729 57.391132 57.394846 57.388456 57.369992 57.388878 57.398291 57.399435 57.383263 57.385254 80.072878 105.847341 105.841750 105.841749 105.840083 1.279480167259D+03 PT18765.700S 2017-07-16T18:53:14.000+02:00 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 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 N 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 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13219 0.85948 0.93574 0.89163 1.01283 1.18823 1.27752 0.18178 0.36256 0.39937 1.13231 0.85931 0.94591 0.89564 1.05485 1.19801 1.20270 0.20331 0.37904 0.36861 1.13250 0.85916 0.97458 0.86999 1.25366 1.11595 1.01040 0.34712 0.30501 0.31733 1.13250 0.85915 0.97442 0.86280 1.23398 1.07835 1.07499 0.41501 0.37386 0.20813 1.15937 0.83086 0.83108 0.75640 0.91337 0.90711 1.20636 0.04820 0.02443 0.37678 1.17428 0.81416 0.73213 0.61855 0.92979 0.80957 0.91709 0.15915 0.03310 0.18604 1.17429 0.81419 0.73349 0.61153 0.79758 0.93038 0.92379 0.04021 0.17784 0.17969 1.17424 0.81421 0.72431 0.61065 0.86908 0.89994 0.91308 0.07107 0.14691 0.18928 1.17424 0.81421 0.72462 0.60907 0.90514 0.86538 0.91159 0.15621 0.06184 0.18218 1.17425 0.81426 0.72535 0.59568 0.87799 0.88273 0.91973 0.10045 0.11610 0.20367 1.17426 0.81409 0.73356 0.62380 0.86502 0.89654 0.90330 0.05236 0.14607 0.18128 1.17433 0.81405 0.74774 0.61214 0.86418 0.85609 0.90189 0.06403 0.14717 0.15322 1.17441 0.81393 0.77945 0.27372 0.78339 0.83526 0.94153 -0.03327 0.14877 -0.06558 1.17430 0.81404 0.74779 0.54998 0.92880 0.81829 0.90271 0.05675 0.23635 0.15495 1.17426 0.81405 0.74698 0.52411 0.93434 0.82847 0.90215 0.04493 0.24590 0.15727 1.17424 0.81381 0.75365 0.41486 0.91544 0.83722 0.90988 -0.14813 0.15441 -0.20758 1.17437 0.81396 0.75543 0.54786 0.93311 0.76863 0.92073 0.08609 0.18687 0.17312 1.17435 0.81386 0.75145 0.57837 0.92809 0.78176 0.91811 0.07598 0.20450 0.17258 1.17449 0.81359 0.78844 0.37453 0.93140 0.83164 0.75796 0.07207 0.12181 0.19164 1.17429 0.81370 0.75697 0.41433 0.85472 0.91527 0.86385 0.09179 -0.15204 0.05504 1.17422 0.81369 0.75659 0.40893 0.85949 0.93808 0.86229 0.07550 -0.16608 0.05686 1.17435 0.81412 0.74737 0.50427 0.80155 0.92940 0.84972 -0.00812 0.06864 0.07472 1.17435 0.81397 0.75493 0.53364 0.82087 0.95776 0.85467 0.12532 0.20607 0.13859 1.17435 0.81395 0.75411 0.54124 0.84034 0.94751 0.84524 0.14293 0.18397 0.13379 1.17449 0.81363 0.80026 0.28890 0.83016 0.76207 0.90435 0.09784 0.15980 0.09176 1.17438 0.81410 0.75641 0.51757 0.83723 0.92365 0.86354 0.20238 -0.04080 0.18963 1.17438 0.81410 0.75622 0.51978 0.83494 0.93824 0.85275 0.15289 0.05979 0.12942 1.17420 0.81430 0.72834 0.67321 0.93413 0.87623 0.92447 0.23159 0.13240 0.20735 1.17420 0.81425 0.72599 0.69325 0.87986 0.93554 0.91868 0.14172 0.22958 0.19479 0.51963 0.29857 0.52432 0.26314 0.52079 0.25626 0.52051 0.30188 0.51639 0.27162 0.51865 0.28465 0.51633 0.27294 0.51849 0.28239 0.51857 0.28557 0.52018 0.25936 0.51759 0.25046 0.51808 0.27879 0.52278 0.26649 0.51905 0.24973 0.51494 0.22581 0.51955 0.21763 0.51419 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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 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 N 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 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85935 0.94391 0.90875 0.98739 1.24771 1.19634 0.19131 0.41773 0.37538 1.13241 0.85926 0.94776 0.91570 1.23579 1.02615 1.15042 0.45501 0.20748 0.36953 1.13255 0.85912 0.97726 0.87275 1.24611 1.06167 1.05191 0.36448 0.31585 0.32777 1.13253 0.85912 0.97444 0.87206 1.03952 1.23223 1.10158 0.36559 0.38919 0.27536 1.15939 0.83091 0.82791 0.75764 0.94971 0.90124 1.16134 0.11818 0.03472 0.34247 1.17435 0.81420 0.73198 0.62882 0.92502 0.80489 0.89426 0.16384 0.06411 0.16277 1.17436 0.81422 0.73276 0.62594 0.82375 0.88723 0.91051 0.08934 0.15230 0.16161 1.17429 0.81424 0.72410 0.62290 0.87046 0.89396 0.89503 0.08300 0.15589 0.15700 1.17429 0.81423 0.72415 0.62174 0.90178 0.86821 0.88894 0.13990 0.09449 0.15864 1.17430 0.81429 0.72418 0.61379 0.87717 0.86298 0.91333 0.13560 0.08484 0.19885 1.17431 0.81414 0.73156 0.64664 0.83066 0.91618 0.89230 0.03584 0.15958 0.17246 1.17444 0.81407 0.74950 0.62191 0.81631 0.91015 0.85171 0.05802 0.17520 0.13759 1.17449 0.81398 0.77934 0.31343 0.76877 0.85088 0.90272 -0.05013 0.09449 0.00394 1.17434 0.81407 0.74754 0.56529 0.92262 0.83418 0.87401 0.05799 0.21507 0.17809 1.17430 0.81411 0.74490 0.53479 0.92689 0.84101 0.87577 0.04611 0.22328 0.17494 1.17434 0.81389 0.75308 0.44357 0.89682 0.84244 0.87505 -0.13612 0.08153 -0.10038 1.17440 0.81400 0.75573 0.55570 0.93321 0.80175 0.86829 0.07726 0.18847 0.17425 1.17439 0.81388 0.75139 0.59280 0.92080 0.80893 0.87565 0.03889 0.20413 0.17214 1.17460 0.81364 0.78712 0.41836 0.91635 0.78055 0.77147 0.06174 0.14063 0.15694 1.17438 0.81372 0.75522 0.45997 0.80366 0.91023 0.87614 0.14699 -0.18478 -0.00256 1.17433 0.81378 0.74850 0.50619 0.82697 0.91136 0.87308 0.16692 -0.10961 0.01968 1.17452 0.81407 0.75149 0.53334 0.90990 0.86068 0.74864 0.10098 0.02154 0.04035 1.17439 0.81400 0.75450 0.54923 0.78791 0.95094 0.87198 0.16468 0.21910 0.07480 1.17440 0.81395 0.75398 0.57094 0.77929 0.95730 0.86914 0.16924 0.18666 0.07036 1.17458 0.81367 0.79893 0.27466 0.76286 0.80177 0.88951 0.15983 0.05806 0.10556 1.17444 0.81412 0.75813 0.53054 0.78635 0.92001 0.89034 0.20650 -0.00771 0.15662 1.17441 0.81413 0.75431 0.54163 0.79949 0.92007 0.88806 0.21098 0.00073 0.12252 1.17423 0.81434 0.72704 0.68390 0.88483 0.93877 0.89499 0.15460 0.23822 0.17258 1.17423 0.81432 0.72647 0.69054 0.92467 0.87344 0.91959 0.22145 0.14009 0.20299 0.51012 0.31146 0.51911 0.27666 0.51756 0.26815 0.51071 0.31885 0.51209 0.28331 0.51372 0.29305 0.51205 0.28370 0.51368 0.29207 0.51290 0.29657 0.51549 0.26872 0.51435 0.26289 0.51066 0.28344 0.51600 0.27142 0.51309 0.26097 0.51152 0.23577 0.51622 0.23237 0.51045 0.21369 0.51491 0.24172 0.51285 0.25212 0.51367 0.22565 0.51168 0.21273 0.51507 0.24941 0.51516 0.25110 0.50821 0.27365 0.50780 0.27898 0.50839 0.23209 0.50866 0.27020 0.50790 0.28183 0.50928 0.25863 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 N 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 H -0.260197 -0.299512 -0.209479 -0.241642 -0.083517 -0.364245 -0.372022 -0.390872 -0.386371 -0.399313 -0.373669 -0.308906 0.348093 -0.383205 -0.356097 0.355764 -0.343066 -0.353015 -0.021388 0.247032 0.068796 0.044501 -0.361536 -0.345249 0.160562 -0.229329 -0.226328 -0.683491 -0.687793 0.178425 0.204224 0.214284 0.170446 0.204598 0.193238 0.204255 0.194245 0.190525 0.215792 0.222765 0.205901 0.212573 0.225940 0.252708 0.251408 0.275863 0.243373 0.235029 0.260682 0.275595 0.235516 0.233733 0.218144 0.213215 0.259524 0.221139 0.210266 0.232089 0.00000 -1.61183581e+00 1.61281808e+00 -1.14931314e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0969 4.0994 -2.9213 6.4902 -157.9422 -161.8991 -166.1038 14.9427 -13.4301 8.1856 4.0395 0.0826 -4.1221 14.9427 -13.4301 8.1856 -39.0313 5.8292 -10.4768 56.4894 27.0672 -81.8634 82.5315 -3.5590 23.7413 25.4907 -19958.0912 -4362.9439 -2190.2390 -1121.3982 -965.9406 -1285.3415 -217.3441 -766.1187 -328.6545 -4114.8180 -3675.3206 -1014.5627 -8.3625 -192.2343 -445.8321 0 -1285.9200657 5.161E-9 6.661E-6 3.0032494,0.0614185,-3.0646679,11.1095571,-9.9849328,6.085782 C01 [X(C24H29N1O4)] -1.6118358 1.6128181 -1.1493131 @ -0.000002719 -0.000001665 0.000013561 0.000011880 0.000016857 0.000003301 0.000005433 0.000008789 0.000009788 0.000005585 0.000012258 -0.000017287 0.000011351 0.000000217 -0.000003466 0.000001434 0.000002012 0.000005137 -0.000015108 -0.000004670 0.000006715 -0.000001535 -0.000003266 -0.000000485 0.000004149 -0.000005629 0.000003645 -0.000000943 -0.000000370 -0.000000792 -0.000000569 -0.000000618 0.000007030 -0.000010219 0.000012807 -0.000011656 0.000016179 -0.000003636 -0.000008336 0.000003174 -0.000001417 0.000006207 -0.000001632 0.000004211 0.000005819 0.000011968 -0.000002664 0.000015180 0.000000603 0.000000960 -0.000000205 -0.000001724 0.000003989 -0.000007746 -0.000024688 -0.000000417 -0.000011321 0.000010794 0.000010951 -0.000005488 -0.000002387 -0.000028388 0.000009392 -0.000019392 -0.000002511 -0.000015763 0.000002034 0.000002748 -0.000006610 -0.000000666 0.000006780 -0.000000689 -0.000013056 -0.000020673 0.000016341 0.000000396 -0.000005065 0.000003459 -0.000000215 0.000000801 0.000000293 0.000011901 0.000004880 -0.000006240 -0.000006378 -0.000003492 0.000005288 0.000001800 -0.000001739 -0.000004317 -0.000004184 0.000000826 -0.000002050 0.000000254 -0.000000914 0.000002892 0.000004396 0.000000122 -0.000001011 -0.000001278 -0.000002878 0.000000260 0.000000465 -0.000002962 -0.000002829 -0.000001049 -0.000002699 0.000003295 0.000001061 -0.000001764 0.000000470 0.000001603 -0.000002312 -0.000000948 0.000000424 -0.000003539 0.000001733 0.000001174 0.000000682 -0.000004596 0.000000587 -0.000002098 0.000002475 -0.000000072 -0.000005555 0.000001394 0.000005151 -0.000004335 0.000006271 -0.000003170 0.000003934 -0.000000272 -0.000001587 -0.000002416 0.000001837 0.000001519 0.000003314 0.000000839 0.000000114 -0.000000441 0.000004167 0.000004401 0.000005788 -0.000002546 -0.000001732 0.000000495 0.000002007 -0.000000439 0.000000187 -0.000004178 -0.000000798 -0.000001302 0.000002186 -0.000001387 -0.000000724 -0.000000324 -0.000002698 0.000002424 -0.000001988 -0.000000761 0.000000221 -0.000002738 0.000001443 0.000005960 0.000000815 -0.000000010 0.000002064 -0.000006054 -0.000000877 0.000001978 -0.000008079 0.000000000 0.000003903 -0.000003786 366.2610999999997 AuxInfo=1/0/N:28,29,10,26,27,8,9,23,24,17,18,14,15,6,7,11,12,22,16,13,20,21,19,25,5,3,4,1,2/E:(1,2)(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:58OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s1;s13;s13;;s14s16;s15s16;s3s16;s19;s20;s2;s20;s21;s2s4s21;s23;s24s26;s22;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s22;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000131230 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2610999999997 0 1 AuxInfo=1/0/N:28,29,10,26,27,8,9,23,24,17,18,14,15,6,7,11,12,22,16,13,20,21,19,25,5,3,4,1,2/E:(1,2)(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:58OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s1;s13;s13;;s14s16;s15s16;s3s16;s19;s20;s2;s20;s21;s2s4s21;s23;s24s26;s22;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s22;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14830.inp" -scrdir="/scratch/" chk=000131230-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 000131230 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 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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| 0.000217 0.000053 0.093449 0.022746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.150169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2572.1096466132 348 812 348 106 106 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 C24H29NO4 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 0 366.2610999999997 AuxInfo=1/0/N:28,29,10,26,27,8,9,23,24,17,18,14,15,6,7,11,12,22,16,13,20,21,19,25,5,3,4,1,2/E:(1,2)(6,7)(10,11)(12,13)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:58OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s1;s13;s13;;s14s16;s15s16;s3s16;s19;s20;s2;s20;s21;s2s4s21;s23;s24s26;s22;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s22;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327194 0.0581163 0.0533990 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= 27028 NPrTT= 137199 LenC2= 19517 LenP2D= 57549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.13D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 330 330 330 330 330 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1285.37445608755 -1285.53136773552 -0.156911647964 -1285.55655903186 -0.025191296340 -1283.88540934977 1.671149682089 -1285.63725072950 -1.751841379729 -1285.46080863756 0.176442091940 -1285.90513751715 -0.444328879594 -1285.91705429327 -0.011916776120 -1285.91952773115 -0.002473437876 -1285.91977356092 -0.000245829771 -1285.91981345158 -0.000039890660 -1285.91982458044 -0.000011128862 -1285.91997225423 -0.000147673792 -1285.91997804669 -0.000005792456 -1285.91997277704 0.000005269643 -1285.91997923535 -0.000006458307 -1285.91997944997 -0.000000214621 -1285.91997945410 -0.000000004128 -1285.91997945442 -0.000000000315 -1285.91997945452 -0.000000000103 -1285.91997945454 -0.000000000023 -1285.91997945 21 1.279480593220e+03 -8.141084258116e+03 3.003574038827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 402653184 MDV= 402404543 LenX= 402404543 LenY= 402282998 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= 402652252 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= 570000000 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= 2.57D-14 1.00D-09 XBig12= 6.36D+02 1.58D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.87D+02 2.79D+00. 174 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 7.61D-01 6.41D-02. 174 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 3.45D-04 1.21D-03. 102 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 5.04D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 4.06D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.74D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 807 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.433 11.343 268.663 -29.554 5.766 257.705 557.410 35.744 470.031 -64.120 42.753 516.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11128.500S 2017-07-16T19:39:52.000+02:00 -18.80116 -18.79727 -18.75750 -18.74089 -13.99280 -10.02762 -9.98153 -9.97157 -9.96369 -9.95491 -9.93436 -9.92958 -9.92559 -9.92215 -9.92045 -9.91971 -9.91969 -9.91917 -9.91829 -9.91404 -9.91018 -9.90862 -9.90572 -9.90469 -9.89452 -9.89360 -9.89346 -9.89248 -9.88970 -1.00273 -0.97392 -0.93574 -0.92562 -0.84517 -0.79469 -0.77936 -0.72861 -0.72819 -0.70821 -0.69601 -0.69208 -0.68146 -0.68130 -0.66192 -0.62914 -0.60649 -0.59570 -0.57452 -0.56315 -0.55889 -0.55601 -0.54511 -0.53072 -0.50723 -0.49591 -0.49493 -0.48538 -0.47520 -0.44954 -0.43959 -0.43449 -0.42578 -0.42279 -0.41716 -0.41099 -0.40563 -0.40421 -0.40215 -0.39716 -0.39187 -0.38982 -0.38616 -0.37843 -0.37331 -0.36718 -0.36394 -0.35820 -0.35455 -0.35168 -0.34787 -0.34698 -0.34327 -0.33808 -0.33512 -0.32732 -0.32306 -0.31924 -0.31728 -0.31507 -0.30998 -0.30755 -0.30407 -0.28933 -0.28513 -0.28267 -0.27511 -0.27456 -0.27023 -0.25350 -0.24044 -0.23940 -0.23038 -0.22631 -0.19771 -0.19141 -0.16898 -0.09052 -0.07770 -0.04980 -0.03896 0.00071 0.00969 0.04327 0.05510 0.07672 0.08374 0.08456 0.09237 0.09630 0.09789 0.10102 0.10275 0.10840 0.11098 0.11188 0.11528 0.12184 0.12683 0.12711 0.13044 0.13377 0.13706 0.13918 0.14413 0.14856 0.14980 0.15272 0.15732 0.16212 0.16614 0.16827 0.17071 0.17374 0.17753 0.18314 0.18549 0.18619 0.18890 0.18975 0.19401 0.19849 0.19938 0.20294 0.20551 0.20828 0.21046 0.21565 0.21693 0.21723 0.22399 0.23585 0.23788 0.24246 0.24671 0.24987 0.25789 0.26199 0.26542 0.26903 0.27284 0.27868 0.28155 0.28388 0.28858 0.28964 0.29450 0.29914 0.30741 0.30994 0.31429 0.31818 0.32392 0.32650 0.33189 0.33517 0.34140 0.34180 0.34612 0.34739 0.34898 0.35436 0.35659 0.36333 0.36598 0.37002 0.37251 0.37737 0.37953 0.38144 0.38403 0.38982 0.39712 0.40161 0.40642 0.40895 0.41562 0.41828 0.42343 0.42549 0.42787 0.43361 0.43574 0.44926 0.45957 0.46034 0.46524 0.47097 0.47115 0.47969 0.48398 0.49580 0.49948 0.50438 0.50888 0.51472 0.52905 0.53510 0.54288 0.54873 0.55312 0.55966 0.57499 0.58388 0.60005 0.61017 0.61641 0.62498 0.63484 0.64531 0.64914 0.67580 0.67951 0.68159 0.70081 0.72604 0.73050 0.75145 0.75976 0.78413 0.79469 0.81144 0.81383 0.83671 0.83887 0.84176 0.84778 0.86110 0.87083 0.88087 0.88757 0.89423 0.90547 0.91470 0.92412 0.93181 0.93367 0.93971 0.94829 0.95613 0.96440 0.97116 0.98207 0.99210 0.99422 1.00121 1.01391 1.01746 1.03347 1.03676 1.04881 1.05895 1.06925 1.07386 1.07531 1.09065 1.09731 1.10152 1.10552 1.11830 1.12644 1.12705 1.13244 1.13729 1.14992 1.16414 1.17447 1.18236 1.19628 1.20181 1.21124 1.22032 1.23718 1.24376 1.25267 1.26757 1.29188 1.30599 1.32833 1.36393 1.40111 1.40675 1.45402 1.47977 1.50045 1.57155 1.71040 1.75306 1.79276 1.80852 22.26554 22.40049 22.47410 22.48237 22.50259 22.52642 22.53879 22.56657 22.57644 22.57966 22.59351 22.59605 22.60968 22.62361 22.62888 22.64553 22.66700 22.66740 22.67089 22.69117 22.69779 22.72951 22.77903 22.78607 31.54115 41.53229 41.55867 41.56225 41.58942 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 N 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 H -0.260169 -0.299524 -0.209444 -0.241759 -0.083546 -0.363974 -0.372119 -0.390945 -0.386081 -0.399391 -0.373708 -0.308893 0.348139 -0.383265 -0.356055 0.355839 -0.342870 -0.353218 -0.021521 0.247050 0.068892 0.044476 -0.361440 -0.345475 0.160675 -0.229336 -0.226288 -0.683389 -0.687746 0.178361 0.204159 0.214293 0.170460 0.204600 0.193239 0.204172 0.194190 0.190533 0.215790 0.222775 0.205889 0.212569 0.225915 0.252714 0.251361 0.275823 0.243390 0.235016 0.260684 0.275658 0.235512 0.233700 0.218120 0.213192 0.259502 0.221125 0.210260 0.232081 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.260169 -0.299524 -0.209444 -0.241759 -0.083546 0.018546 0.012634 0.006894 0.012281 0.006932 0.054956 0.129591 0.348139 -0.130551 -0.104694 0.355839 -0.067047 -0.109829 -0.021521 0.247050 0.068892 0.279492 -0.100756 -0.069817 0.160675 0.006177 0.007411 0.007426 -0.024280 0.00000 1.37400462e+00 1.60688159e+00 1.43234835e+00 3.55432585e+02 1.13433313e+01 2.68663288e+02 -2.95542988e+01 5.76634236e+00 2.57705199e+02 -21.0995 -7.7275 -0.0010 -0.0007 0.0003 1.1457 3.6836 8.0999 22.8475 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 -19.2302 7.9695 22.4617 26.1479 38.2379 47.6687 55.7551 59.7129 69.3810 85.7354 91.4533 108.6068 123.5220 136.5632 148.1873 156.0290 168.4586 192.4136 204.1987 222.2864 230.7961 245.0592 251.2828 270.0234 278.0339 312.2137 316.6069 337.7906 355.2317 369.1197 384.0988 397.3617 410.0618 414.9885 422.2639 447.1401 455.4133 464.6606 491.9958 500.4728 513.4158 551.5898 574.5049 618.8413 631.2532 653.0291 676.3390 684.3143 694.9767 750.6615 752.6274 777.2107 780.3137 789.3336 797.8070 805.7289 810.0845 816.7067 829.1635 852.5114 856.6417 857.8482 889.5536 901.7766 907.3148 918.6288 927.5463 942.1340 956.0584 956.8281 970.2465 971.9339 991.2502 994.6222 1000.9941 1001.3820 1033.8190 1043.3767 1044.3757 1050.4211 1089.5241 1100.1137 1100.2004 1112.7813 1116.5573 1120.5881 1124.3003 1148.6246 1151.9729 1156.9537 1159.6148 1176.1545 1176.2660 1179.6430 1182.0117 1231.8052 1238.6854 1251.7788 1259.8627 1262.9276 1266.2221 1287.9448 1288.5493 1293.2613 1300.7847 1320.9469 1328.3400 1331.6005 1335.5713 1340.2200 1347.3450 1355.0395 1369.5587 1375.6637 1377.6757 1381.3502 1396.3926 1399.6202 1425.1984 1429.8208 1449.3660 1456.7796 1456.8973 1460.8638 1465.6900 1465.9699 1469.9811 1471.5096 1472.3910 1477.7043 1482.9229 1487.0882 1497.9436 1540.6884 1571.7315 1581.7317 1596.7609 1610.5865 1618.1071 2824.1515 2834.4841 2902.1571 2967.7595 2972.3514 2985.2879 2985.7717 2989.4114 2992.5729 3024.8663 3027.5013 3029.6102 3033.3556 3036.6435 3046.1020 3055.3294 3057.0141 3083.9455 3092.7014 3098.0683 3105.9059 3133.2217 3136.5016 3148.1522 3151.6677 3162.4658 3165.9426 3172.0536 3179.1238 3.0366 4.6062 4.6040 4.8925 3.2743 3.7981 3.9245 4.1744 4.6938 4.7961 5.8319 4.5594 4.5853 4.7038 2.3203 5.1367 4.8924 1.0247 4.3845 1.4584 2.2060 2.4243 2.5508 4.7591 5.0929 2.8388 3.4814 6.5723 2.9063 3.8608 1.9837 3.2163 3.7601 3.1978 3.5188 2.9371 3.1796 3.3658 4.0032 3.9235 3.2800 2.0433 3.9463 5.8217 6.8125 6.7627 4.7426 4.7058 4.3917 3.7976 3.8715 2.4185 4.0376 2.2761 1.6728 2.9268 1.4157 4.8423 1.2921 1.5850 2.0612 1.7686 1.5942 2.5601 2.2283 4.7916 1.2210 1.3667 1.3279 1.3587 5.8503 1.4777 1.3755 2.5093 1.5719 2.0072 5.8031 2.5180 1.9856 1.8560 2.7919 1.8036 1.5794 1.9845 1.3334 2.0348 2.1474 1.3261 2.1460 2.0569 2.2914 1.1408 1.1412 1.3874 1.8415 3.0811 3.2071 1.6678 1.2962 1.7924 1.1808 1.4313 1.9014 1.3781 1.2921 1.3423 1.5394 1.3176 1.3149 1.4295 1.4843 1.4246 1.6018 9.9869 3.3045 1.2615 1.2314 1.4932 2.3360 3.8165 1.0916 1.0878 1.0532 1.0836 1.0476 1.0881 1.8775 1.1593 1.1704 1.1096 1.1286 1.0504 2.3399 10.4762 7.2456 7.9888 7.3743 8.4623 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