Gaussian 09 GINC-KIMIK2019 CBGUSER 000052890 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,9,10,18,17,15,14,13,12,8,7,11,16,5,6,4,3,2,1/E:(2,3)/CRV:15.3,17.2/rA:51ONN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s7;s4;s4;s2;s8;s12;s13;s14;s1s11;s15;s17;s18;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25007.inp" -scrdir="/scratch/" chk=000052890.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052890 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 16 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 16 48 5 6 11 4 6 5 9 10 20 21 7 8 22 23 12 24 25 26 27 28 29 30 31 16 32 33 13 34 35 14 36 37 15 38 39 17 40 41 42 43 18 44 45 19 46 47 49 50 51 1.4222 0.9724 1.4427 1.3693 1.4392 1.5009 1.31 1.55 1.5308 1.5278 1.0952 1.0949 1.4974 1.5255 1.094 1.0969 1.5317 1.0974 1.0975 1.0959 1.0952 1.0959 1.0953 1.0959 1.0958 1.5192 1.0973 1.0959 1.5308 1.0967 1.0967 1.53 1.0966 1.0967 1.5317 1.0969 1.0971 1.5318 1.0976 1.0974 1.0947 1.0951 1.5287 1.0972 1.097 1.521 1.0961 1.096 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 3 3 3 5 5 9 2 2 2 4 4 20 2 2 3 6 6 6 8 8 22 7 7 7 12 12 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 2 16 16 32 8 8 8 13 13 34 12 12 12 14 14 36 13 13 13 15 15 38 14 14 14 17 17 40 1 1 1 11 11 42 15 15 15 18 18 44 17 17 17 19 19 46 18 18 18 49 49 50 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 48 6 11 11 6 5 9 10 9 10 10 4 20 21 20 21 21 3 7 7 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 11 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 49 50 51 50 51 51 107.0532 109.4391 121.3456 127.9128 104.5138 106.8699 107.8221 108.2294 111.4922 111.6207 110.6057 101.2852 110.9004 111.5905 111.639 112.6335 108.6889 116.7863 122.4477 120.7643 111.016 110.5018 108.0912 110.7317 109.5928 106.7761 112.537 109.4073 109.5259 109.5359 109.4022 106.2353 111.172 111.1497 111.0682 108.0462 107.1598 108.08 111.1542 111.0984 111.1022 108.0969 108.1158 107.1098 110.007 110.0435 111.7723 109.4131 110.5407 104.9394 111.2443 109.5459 109.4092 109.746 109.5853 107.2217 111.2181 109.448 109.9037 109.6097 109.3936 107.1793 113.4777 109.5222 109.1385 109.0907 108.6549 106.7337 115.872 108.4445 108.6983 108.3442 108.7831 106.2851 109.4545 108.1043 108.3514 111.3732 111.167 108.2906 113.4833 108.8493 108.891 109.1893 109.4822 106.723 111.3737 109.8144 109.7657 109.2398 109.3019 107.2511 111.0094 110.2402 111.0093 108.0754 108.3212 108.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 6 6 6 4 4 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 2 2 2 3 3 3 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 42 43 4 20 21 4 20 21 3 7 3 7 16 32 33 16 32 33 5 9 10 2 7 2 20 21 2 20 21 2 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 12 24 25 12 24 25 12 24 25 13 34 35 13 34 35 13 34 35 1 42 43 1 42 43 1 42 43 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 49 50 51 49 50 51 49 50 51 -179.8586 58.6667 -58.4834 -9.5494 109.052 -129.6157 -177.4899 -58.8884 62.4438 5.8113 -173.7202 172.7398 -6.7917 76.9462 -43.6756 -159.8569 -88.5927 150.7856 34.6042 -7.3626 112.6136 -127.7106 1.3274 -179.1327 10.1877 -107.8805 129.5109 -107.4016 134.5302 11.9216 128.3403 10.2721 -112.3365 -59.8331 179.7665 59.3935 57.18 -63.2203 176.4066 -177.9926 61.6071 -58.766 179.2826 58.8648 -60.2729 61.9475 -58.4704 -177.608 -62.8069 176.7752 57.6376 -90.7543 32.511 149.0194 89.7325 -147.0022 -30.4938 -177.5864 60.4047 -55.664 59.2805 -62.7284 -178.7971 -58.2556 179.7355 63.6668 -178.7656 59.7229 -57.5476 -56.8296 -178.3411 64.3884 59.2419 -62.2696 -179.5401 178.4646 -62.0541 58.8054 -60.5346 58.9467 179.8062 54.5491 174.0304 -65.1101 178.6857 -60.0567 57.3937 -59.9196 61.338 178.7883 57.5708 178.8284 -63.7213 176.3008 -61.536 54.977 55.1379 177.3011 -66.1859 -62.1092 60.0541 176.567 -176.4156 -54.3783 60.7692 61.1818 -176.7809 -61.6333 -54.8213 67.216 -177.6364 177.4255 55.6225 -60.3656 55.335 -66.4681 177.5439 -59.804 178.393 62.4049 -179.6809 -58.5403 59.1331 -58.0676 63.073 -179.2535 58.4389 179.5795 -62.7471 60.3093 -179.9651 -60.2349 -61.1664 58.5592 178.2894 -178.2344 -58.5088 61.2214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 12342 LenP2D= 37776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.16D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00215 0.00319 0.00347 0.00357 0.00363 0.00368 0.00387 0.00394 0.00412 0.00479 0.00489 0.00511 0.00624 0.01030 0.01396 0.01826 0.02154 0.03443 0.03445 0.03452 0.03457 0.03474 0.03546 0.03579 0.04142 0.04236 0.04399 0.04464 0.04788 0.04803 0.04805 0.04811 0.04818 0.04863 0.04877 0.05491 0.05533 0.05550 0.05556 0.05612 0.05643 0.05664 0.05674 0.05695 0.05707 0.05807 0.06087 0.08110 0.08260 0.08429 0.08444 0.08447 0.08448 0.08474 0.08481 0.08808 0.09206 0.09418 0.09599 0.11083 0.12161 0.12275 0.12279 0.12283 0.12293 0.12305 0.12308 0.12905 0.12994 0.13484 0.14039 0.15901 0.15992 0.15999 0.16000 0.16004 0.16008 0.16013 0.16046 0.16101 0.16586 0.18666 0.20530 0.21377 0.21903 0.21906 0.21912 0.21930 0.21957 0.21998 0.22441 0.23066 0.23476 0.24701 0.25380 0.27598 0.28978 0.29262 0.29285 0.29363 0.29416 0.29519 0.29608 0.29788 0.29886 0.30389 0.30761 0.31214 0.32853 0.33907 0.33954 0.33960 0.33974 0.33998 0.33999 0.34013 0.34022 0.34033 0.34039 0.34045 0.34053 0.34058 0.34069 0.34113 0.34125 0.34131 0.34143 0.34150 0.34159 0.34185 0.34211 0.34219 0.34234 0.34248 0.34271 0.34274 0.34279 0.34299 0.34379 0.34983 0.38644 0.39928 0.43226 0.47036 0.53070 0.61463 RFO step: Lambda=-2.66281600D-08. 1 2 3 0.00160701 0.00000156 0.00000000 0.00000254 0.00000238 0.00000238 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 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 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-0.00145 -0.00120 0.00027 0.00026 0.00028 0.00033 0.00031 0.00034 0.00028 0.00027 0.00029 0.00044 0.00045 0.00045 0.00036 0.00036 0.00036 0.00047 0.00048 0.00048 0.00035 0.00034 0.00038 -0.00006 -0.00007 -0.00003 -0.00019 -0.00020 -0.00016 0.00078 0.00076 0.00077 0.00076 0.00074 0.00075 0.00077 0.00075 0.00076 0.00060 0.00061 0.00064 0.00061 0.00062 0.00065 0.00062 0.00063 0.00066 -0.00004 -0.00004 -0.00007 -0.00008 -0.00007 -0.00010 -0.00007 -0.00007 -0.00010 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 2.77847 1.86986 2.80246 2.66356 2.76309 2.86775 2.49618 2.98548 2.92408 2.91426 2.09920 2.09161 2.85480 2.93630 2.09444 2.08556 2.91853 2.09574 2.09282 2.08829 2.09159 2.08595 2.09166 2.08800 2.08647 2.91854 2.08956 2.08645 2.91989 2.09781 2.09870 2.92039 2.09749 2.09818 2.92016 2.09827 2.09828 2.92027 2.09811 2.09840 2.09883 2.09940 2.92113 2.09846 2.09835 2.91782 2.09622 2.09639 2.09123 2.08944 2.09113 1.91735 1.89140 2.13472 2.21018 1.87207 1.83728 1.88419 1.90649 1.93905 1.95775 1.93491 1.78805 1.94447 1.93884 1.94608 1.95901 1.88739 2.01879 2.11811 2.14470 1.97225 1.93419 1.86680 1.90816 1.90460 1.87477 1.95873 1.92120 1.89292 1.91093 1.91877 1.85855 1.92884 1.93601 1.91789 1.89638 1.88485 1.89881 1.93846 1.93181 1.91811 1.89671 1.89556 1.88188 1.98043 1.90900 1.92160 1.89172 1.89346 1.86381 1.97714 1.90626 1.90820 1.90641 1.90697 1.85488 1.97484 1.90678 1.90867 1.90872 1.90669 1.85425 1.97996 1.90587 1.90722 1.90680 1.90621 1.85352 1.97772 1.90695 1.90727 1.90753 1.90657 1.85370 1.84311 1.94040 1.94340 1.92444 1.91654 1.89580 1.97912 1.90858 1.90754 1.90545 1.90564 1.85329 1.97233 1.90493 1.90472 1.91214 1.91191 1.85404 1.93698 1.94741 1.93670 1.88121 1.87729 1.88142 3.13634 1.04910 -1.06748 -0.16021 1.92237 -2.25528 -2.99706 -0.91448 1.19105 0.10051 -3.09993 2.92059 -0.27986 1.35039 -0.76405 -2.80692 -1.42845 2.74030 0.69742 -0.11689 1.95539 -2.22233 0.01589 -3.06585 0.16580 -1.91565 2.24680 -1.86937 2.33237 0.21163 2.23722 0.15577 -1.96497 -1.07534 3.10338 1.00309 0.93084 -1.17362 3.00927 3.12026 1.01579 -1.08450 -3.13870 1.03597 -1.04076 1.11436 -0.99415 -3.07088 -1.06452 3.11015 1.03342 -1.36251 0.78604 2.82445 1.71591 -2.41872 -0.38031 -3.13891 1.01126 -1.01572 0.98136 -1.15166 3.10455 -1.06447 3.08570 1.05872 3.09974 0.97067 -1.05225 -1.04461 3.10950 1.08659 0.99140 -1.13767 3.12260 -3.12546 -1.02772 1.06064 -1.00135 1.09639 -3.09844 1.01625 3.11399 -1.08084 3.11002 -1.04232 0.98039 -1.04418 1.08667 3.10938 0.97813 3.10898 -1.15150 3.11768 -1.03430 0.98623 0.98791 3.11912 -1.14354 -1.03478 1.09643 3.11696 3.11913 -1.03264 0.98872 0.98844 3.11985 -1.14197 -1.03204 1.09937 3.12073 3.13088 1.00000 -1.02195 0.99979 -1.13110 3.13015 -1.02151 3.13079 1.10885 3.13250 -1.01849 1.00075 -1.01806 1.11413 3.13337 1.00108 3.13327 -1.13067 1.04244 3.14084 -1.04387 -1.08571 1.01270 3.11117 -3.11302 -1.01462 1.08385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.007806 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108311e-07 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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 16 48 5 6 11 4 6 5 9 10 20 21 7 8 22 23 12 24 25 26 27 28 29 30 31 16 32 33 13 34 35 14 36 37 15 38 39 17 40 41 42 43 18 44 45 19 46 47 49 50 51 1.4702 0.9895 1.483 1.4094 1.4622 1.5176 1.3209 1.5799 1.5473 1.5422 1.1108 1.1069 1.5107 1.5538 1.1084 1.1036 1.5444 1.109 1.1075 1.1051 1.1068 1.1038 1.1069 1.1049 1.1041 1.5444 1.1058 1.1041 1.5451 1.1101 1.1106 1.5454 1.1099 1.1103 1.5453 1.1104 1.1104 1.5453 1.1103 1.1104 1.1107 1.111 1.5458 1.1105 1.1104 1.5441 1.1093 1.1094 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 6 4 3 3 3 5 5 9 2 2 2 4 4 20 2 2 3 6 6 6 8 8 22 7 7 7 12 12 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 2 16 16 32 8 8 8 13 13 34 12 12 12 14 14 36 13 13 13 15 15 38 14 14 14 17 17 40 1 1 1 11 11 42 15 15 15 18 18 44 17 17 17 19 19 46 18 18 18 49 49 50 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 48 6 11 11 6 5 9 10 9 10 10 4 20 21 20 21 21 3 7 7 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 11 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 49 50 51 50 51 51 109.8586 108.376 122.3289 126.6335 107.2627 105.2708 107.9616 109.2269 111.1028 112.1642 110.8642 102.4481 111.4131 111.0842 111.5069 112.2398 108.1379 115.6691 121.365 122.8765 113.0149 110.8143 106.951 109.3326 109.1284 107.4115 112.227 110.0824 108.4589 109.4844 109.9357 106.4846 110.5162 110.9253 109.8875 108.654 107.9934 108.7921 111.0641 110.6804 109.9002 108.675 108.6082 107.8263 113.4703 109.3884 110.0822 108.4002 108.4757 106.7942 113.2812 109.2221 109.3318 109.2289 109.2611 106.2763 113.1499 109.25 109.3585 109.3627 109.2453 106.2408 113.4444 109.1963 109.2761 109.2515 109.2188 106.1988 113.3126 109.2612 109.28 109.294 109.2377 106.2094 105.5984 111.1754 111.3556 110.2704 109.8016 108.6194 113.3947 109.3541 109.2944 109.174 109.1849 106.1859 113.0069 109.1439 109.1324 109.5576 109.5443 106.2287 110.9807 111.578 110.9639 107.7864 107.5607 107.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 6 6 6 4 4 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 2 2 2 3 3 3 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 44 44 44 45 45 45 17 17 17 46 46 46 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 42 43 4 20 21 4 20 21 3 7 3 7 16 32 33 16 32 33 5 9 10 2 7 2 20 21 2 20 21 2 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 12 24 25 12 24 25 12 24 25 13 34 35 13 34 35 13 34 35 1 42 43 1 42 43 1 42 43 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 49 50 51 49 50 51 49 50 179.7359 60.1393 -61.1332 -9.1251 110.2052 -129.1591 -171.7426 -52.4123 68.2233 5.7263 -177.6165 167.3909 -15.952 77.2985 -43.8741 -160.9261 -82.0119 156.8155 39.7635 -6.6562 112.0847 -127.2795 0.9038 -175.6974 9.4425 -109.822 128.6696 -107.1736 133.5619 12.0535 128.1161 8.8515 -112.6568 -61.6131 177.8087 57.4724 53.3406 -67.2376 172.4261 178.7808 58.2026 -62.1337 -179.8373 59.3559 -59.6332 63.85 -56.9568 -175.9459 -60.9921 178.2011 59.212 -78.0232 45.0885 161.8664 98.3889 -138.4993 -21.7215 -179.862 57.9262 -58.2128 56.2087 -66.003 177.858 -61.0061 176.7821 60.6432 177.5769 55.5896 -60.3148 -59.8722 178.1406 62.2361 56.7759 -65.2113 178.8842 -179.0955 -58.9033 60.7484 -57.3698 62.8224 -177.5259 58.2375 178.4297 -61.9187 178.1459 -59.7643 56.1281 -59.8707 62.2192 178.1116 55.9982 178.088 -66.0196 178.5951 -59.2963 56.4701 56.5683 178.6769 -65.5567 -59.3239 62.7847 178.5511 178.7156 -59.1637 56.6536 56.6376 178.7583 -65.4243 -59.1276 62.9931 178.8105 179.3873 57.2971 -58.552 57.2849 -64.8053 179.3456 -58.5271 179.3826 63.5335 179.4695 -58.3646 57.3288 -58.3402 63.8258 179.5192 57.3479 179.5138 -64.7928 59.725 179.9552 -59.8111 -62.2089 58.0213 178.255 -178.3655 -58.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 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-0.89159 0.58481 -0.33203 0.24887 -0.86854 -0.92890 1.09600 -0.08624 -0.69955 -0.31085 0.07209 0.31929 -0.14015 -0.29204 -0.60637 0.09487 0.21328 0.07764 0.05605 0.02173 -0.16129 -0.10083 -0.02575 0.32072 -0.09552 -0.12350 -0.25347 0.16955 0.07852 -0.06879 -0.04221 0.05450 0.01617 -0.00158 -0.02935 0.02389 0.02175 0.04426 0.05114 -0.06793 -0.01765 -0.08217 -0.03012 0.03162 -0.07340 0.03143 -0.00237 0.00033 -0.01100 -0.00321 0.00129 -0.00131 -0.00014 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.3596 -2.2833 -0.0539 2.6579 -109.0249 -123.6208 -120.5886 -10.5254 0.3753 -8.5728 8.7198 -5.8760 -2.8438 -10.5254 0.3753 -8.5728 157.3387 -14.8529 -0.0303 28.0874 -42.6518 -3.6083 18.1361 -8.7997 27.9400 -36.1984 -15090.0285 -1876.7288 -512.3112 -266.6653 62.1596 -151.3287 -132.7083 -12.5180 24.6776 -2673.2122 -2598.3172 -411.6144 -93.2936 108.9790 -36.7249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,9,10,18,17,15,14,13,12,8,7,11,16,5,6,4,3,2,1/E:(2,3)/CRV:15.3,17.2/rA:51ONN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s7;s4;s4;s2;s8;s12;s13;s14;s1s11;s15;s17;s18;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5985600 0.0902399 0.0817018 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= 237 238 239 239 239 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 12256 LenP2D= 37459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.21D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -811.949319748444 -812.071233093352 -0.121913344908 -812.382891640665 -0.311658547313 -811.573439818010 0.809451822655 -812.386852119667 -0.813412301657 -812.484736263497 -0.097884143830 -812.485168630701 -0.000432367204 -812.485473206347 -0.000304575647 -812.485487776730 -0.000014570383 -812.485452157560 0.000035619169 -812.485452399569 -0.000000242009 -812.485452377570 0.000000021999 -812.485452470623 -0.000000093052 -812.485452496338 -0.000000025716 -812.485452496497 -0.000000000158 -812.485452496527 -0.000000000030 -812.485452497 16 8.094379388333e+02 -4.750382278935e+03 1.697956513846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34908925e-01 -8.98300416e-01 -2.12082479e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 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 1 1 1 -0.013225152 -0.021660438 -0.017971311 -0.006700622 -0.013212024 -0.015003518 0.004393084 0.005580533 0.000357044 0.008702046 0.019588011 0.004063511 0.006665160 0.005104530 -0.003664197 -0.019966434 0.003067398 0.024536728 0.003527955 0.000568897 0.000689162 -0.006014957 -0.001552107 0.001053480 -0.000318120 0.003740410 -0.004060354 0.004100417 0.001842784 0.002369189 -0.001796372 -0.005338229 -0.002060848 0.003720232 0.002790170 -0.009278520 -0.003704969 -0.004007017 0.007401751 -0.006847313 0.001679936 -0.001659360 0.000359347 0.001728287 -0.002734093 0.004264884 0.003545795 0.007528771 0.007547232 0.000228927 -0.000706249 0.002368453 -0.002230679 0.003003232 -0.005591133 0.001248379 -0.002287625 0.009523978 -0.003572834 0.002656473 0.002664370 0.000505159 -0.007572238 -0.002017799 -0.008929963 0.000762084 0.000633746 0.003245926 0.003204544 -0.000240476 -0.003535053 -0.007382668 0.001630999 0.006028565 -0.000111799 -0.004884490 -0.002839776 -0.003408105 0.006808677 0.000704221 -0.004332680 -0.001202908 0.003834673 0.003838376 0.007079308 0.000542301 -0.004130608 -0.000064549 -0.004737804 0.004064101 -0.002389567 0.004861209 0.001318452 0.004056317 -0.000773667 -0.005329984 -0.005606670 -0.000717245 0.003751172 -0.000968220 0.003048681 0.007080575 -0.000637555 -0.007977318 0.002333066 0.000028199 0.007695902 -0.002003650 0.001654042 -0.002692089 -0.007416855 0.000582999 -0.008196426 0.002063585 -0.000165600 0.002502352 0.008200894 0.000630177 0.008315045 -0.002216211 0.000501505 -0.002657462 -0.008259023 0.010158576 0.010172338 -0.000484704 -0.003973580 0.010601443 0.009121789 -0.001327765 0.002618645 0.008000186 -0.001910655 -0.008180881 0.001960669 0.001962559 0.007697929 -0.002112199 0.001560617 -0.002134027 -0.007856002 0.004878041 -0.014932117 0.006749266 -0.001304802 0.002311199 0.006849905 -0.007676746 0.001514369 -0.002480206 -0.001466467 -0.007036858 0.001565001 0.024536728 0.006321519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.500746287122 -812.500760549639 -0.000014262517 -812.500760517623 0.000000032016 -812.500760612812 -0.000000095189 -812.500760616344 -0.000000003532 -812.500760618839 -0.000000002495 -812.500760618965 -0.000000000126 -812.500760618933 0.000000000032 -812.500760619 8 8.081668486678e+02 -4.711267635192e+03 1.679247929959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767442 -14.011352 -13.952297 -9.950751 -9.948924 -9.933470 -9.927470 -9.923279 -9.896916 -9.890087 -9.885886 -9.884093 -9.883630 -9.882619 -9.881824 -9.881514 -9.876055 -9.873787 -9.872959 -0.932990 -0.890622 -0.787776 -0.731554 -0.719493 -0.703189 -0.680684 -0.677315 -0.648222 -0.614970 -0.608323 -0.598775 -0.568646 -0.554430 -0.520606 -0.509087 -0.505036 -0.499003 -0.487599 -0.462594 -0.427342 -0.422831 -0.419723 -0.415166 -0.410534 -0.393284 -0.382001 -0.378942 -0.375840 -0.371385 -0.368872 -0.356960 -0.355520 -0.350229 -0.341457 -0.329421 -0.325640 -0.319963 -0.318873 -0.312809 -0.302186 -0.295442 -0.292570 -0.291829 -0.290507 -0.283355 -0.282632 -0.278496 -0.273586 -0.270832 -0.267904 -0.265081 -0.249389 -0.226772 -0.193308 -0.161886 0.000945 0.025162 0.067395 0.076196 0.086188 0.087790 0.092869 0.096093 0.098573 0.111149 0.113414 0.118392 0.123647 0.125068 0.129770 0.136072 0.138894 0.143326 0.146282 0.151105 0.154326 0.157123 0.157922 0.159781 0.165285 0.169195 0.174381 0.175610 0.178926 0.181411 0.184716 0.189122 0.191426 0.192748 0.195007 0.199085 0.200126 0.202856 0.208282 0.210432 0.211109 0.215814 0.227510 0.232191 0.236273 0.239271 0.240122 0.245029 0.256330 0.265785 0.271180 0.278056 0.282006 0.283488 0.292105 0.296453 0.303944 0.304819 0.311017 0.312366 0.317377 0.323713 0.329507 0.331595 0.338010 0.341027 0.348921 0.350722 0.354415 0.376471 0.378053 0.382244 0.386475 0.401494 0.402566 0.416381 0.418229 0.429022 0.430717 0.437915 0.455684 0.457977 0.464801 0.475541 0.478122 0.488171 0.502146 0.505234 0.508502 0.511425 0.524731 0.548330 0.549726 0.559825 0.569837 0.588301 0.598749 0.620717 0.640078 0.649665 0.671651 0.705792 0.742561 0.760096 0.777929 0.791569 0.819557 0.833892 0.841207 0.855154 0.867512 0.892738 0.902600 0.930127 0.952757 0.954926 0.959825 0.964874 0.968343 0.976446 0.981362 0.991050 1.005295 1.012711 1.020238 1.029125 1.037893 1.048590 1.062159 1.066771 1.086067 1.088162 1.091206 1.105123 1.107688 1.124944 1.137273 1.140600 1.146582 1.158358 1.165316 1.174011 1.178096 1.180679 1.185525 1.200068 1.216964 1.246052 1.288371 1.290867 1.308566 1.315354 1.349945 1.361244 1.415650 1.461082 1.491431 1.558215 1.605868 1.633128 22.459783 22.483012 22.519473 22.533967 22.570617 22.599439 22.607787 22.628719 22.637182 22.652140 22.657841 22.676122 22.682135 22.689767 22.693705 22.699528 31.527715 31.606849 41.469016 29.119235 22.046458 22.046812 15.960069 15.954921 15.957851 15.960221 15.957523 15.956160 15.958073 15.958055 15.958933 15.958110 15.958153 15.958278 15.958130 15.957735 15.956119 15.956106 2.541536 1.760018 1.875010 1.339833 1.366753 1.409570 1.405669 1.670197 1.423178 1.482948 1.339257 1.513005 1.589757 1.472474 1.375781 1.176605 1.232948 1.420765 1.412085 1.483167 0.957694 0.967797 1.497921 1.076731 0.888998 1.060735 1.156717 1.099946 1.085569 1.154015 1.228337 1.116990 1.111595 1.119088 1.057999 1.169398 1.097315 1.205972 1.154855 1.285456 1.248074 1.173548 1.399824 1.258179 1.891227 1.433888 1.207267 1.108480 1.170151 1.039875 1.006803 1.436159 1.546544 2.167413 1.859560 1.815810 1.856002 1.460728 1.203319 1.060350 1.114512 1.060735 0.974425 1.145104 1.075952 1.252947 1.153897 1.394684 1.145795 1.230885 1.104820 1.308051 1.165038 1.275748 0.980441 1.398492 1.163120 1.193867 1.352056 0.966625 1.361346 1.327535 1.194214 1.422274 1.236273 0.892606 1.165751 1.117532 1.257601 1.193157 1.060778 1.235298 1.288734 1.205880 1.245076 1.299473 1.334681 1.206493 1.424929 1.241037 1.362613 1.275932 1.429027 1.652602 1.534148 1.511221 1.324532 1.883174 1.343355 1.796110 1.381229 1.385760 1.389979 1.559559 1.074799 1.103334 1.467836 1.450536 1.422467 1.598091 1.613064 1.580661 1.784473 1.665406 1.531472 1.965482 1.692446 1.597830 1.801640 2.386211 2.144838 2.594548 2.070115 2.503668 2.374492 2.036890 2.169154 2.146123 1.990047 1.957706 2.109977 2.241637 2.492138 1.869176 2.602507 2.560814 2.420979 2.028746 1.215144 2.467885 1.819833 1.810157 2.190865 1.971819 1.850546 2.459720 1.945675 2.137351 2.244910 2.490711 2.288181 2.111498 2.544156 2.557432 2.873171 2.917692 3.144050 3.029559 2.958029 3.063834 2.908263 2.813991 3.003316 3.136509 3.093543 2.831509 2.654263 2.955444 2.866978 2.958287 2.958392 2.811281 2.789520 2.552855 2.686046 2.674148 2.636065 2.612071 2.643342 2.637597 2.646853 2.656389 2.642421 2.588727 2.630124 2.652118 2.593789 2.631211 2.620087 2.637748 2.581742 2.593180 2.732505 2.675318 2.779231 2.882289 2.988300 2.946142 2.767928 3.062926 2.916607 3.278942 3.459449 2.893312 4.082990 4.538327 57.413250 57.409085 57.409523 57.416713 57.414886 57.409073 57.392623 57.404791 57.395956 57.397738 57.394887 57.382839 57.376339 57.373412 57.377132 57.378135 80.071786 80.068644 105.852417 8.081668486678D+02 PT4071.100S 2017-05-18T04:45:08.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85954 0.94253 0.90128 1.28056 0.97929 1.20639 0.47935 0.21584 0.43315 1.15906 0.83115 0.81707 0.66103 1.00573 0.98560 1.14114 0.12640 0.12107 0.29778 1.15987 0.83017 0.88449 0.81272 0.90838 1.01388 0.97252 0.08456 0.18194 0.26732 1.17439 0.81390 0.73708 0.48567 0.83681 0.86761 0.85418 -0.01394 0.00793 0.01390 1.17426 0.81410 0.73268 0.64146 0.83559 0.88124 0.94970 0.11023 0.09833 0.24181 1.17441 0.81387 0.77893 0.27704 0.88783 0.87099 0.80133 0.01938 0.08615 0.11771 1.17418 0.81411 0.72483 0.64307 0.86895 0.92883 0.91361 0.08056 0.17554 0.19161 1.17426 0.81418 0.72642 0.60528 0.85777 0.92669 0.88952 0.03906 0.21710 0.14159 1.17424 0.81421 0.72984 0.68020 0.92137 0.90438 0.89403 0.22766 0.20214 0.19493 1.17424 0.81421 0.72948 0.68348 0.88912 0.92913 0.90200 0.17675 0.25770 0.19322 1.17423 0.81422 0.73512 0.62437 0.95781 0.79116 0.92736 0.18054 0.04969 0.15052 1.17426 0.81419 0.72523 0.60428 0.86737 0.91449 0.89229 0.04321 0.19329 0.15147 1.17426 0.81419 0.72527 0.60365 0.86774 0.91521 0.89115 0.04926 0.20259 0.15405 1.17427 0.81419 0.72512 0.60276 0.86734 0.91200 0.89406 0.04830 0.19814 0.15832 1.17427 0.81419 0.72515 0.60197 0.86750 0.91275 0.89239 0.04228 0.18908 0.16138 1.17435 0.81423 0.75032 0.58128 0.94948 0.73535 0.93289 0.20668 0.01828 0.18317 1.17427 0.81421 0.72645 0.59626 0.86718 0.91194 0.89283 0.04110 0.18506 0.15215 1.17426 0.81426 0.72649 0.58769 0.86333 0.91511 0.89651 0.04292 0.19025 0.15680 1.17422 0.81433 0.72688 0.66876 0.88879 0.92013 0.91329 0.15909 0.22611 0.20994 0.52308 0.25265 0.52084 0.24703 0.51992 0.26864 0.51296 0.24524 0.51973 0.28230 0.51642 0.24682 0.51512 0.25729 0.51529 0.28664 0.51280 0.25042 0.51557 0.28617 0.51499 0.26457 0.51299 0.25145 0.51625 0.24915 0.51605 0.24061 0.51902 0.27583 0.51966 0.28270 0.51900 0.27755 0.51937 0.27805 0.51957 0.28024 0.51921 0.28571 0.51911 0.29057 0.51942 0.28614 0.52494 0.27159 0.52353 0.26980 0.51884 0.29118 0.51903 0.28887 0.51940 0.28014 0.51945 0.28006 0.49865 0.15275 0.51565 0.27242 0.51629 0.26646 0.51567 0.27241 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 O N N 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 H H H -0.430213 -0.146004 -0.115862 0.222464 -0.479404 0.172336 -0.515296 -0.391873 -0.743002 -0.749336 -0.405015 -0.380086 -0.397387 -0.394484 -0.380950 -0.346042 -0.361448 -0.367621 -0.701530 0.224266 0.232131 0.211439 0.241803 0.197976 0.236758 0.227590 0.198073 0.236780 0.198252 0.220444 0.235558 0.234606 0.243335 0.205146 0.197638 0.203454 0.202582 0.200198 0.195084 0.190311 0.194444 0.203479 0.206670 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0.29252 0.51381 0.29438 0.51373 0.29339 0.51363 0.29562 0.51363 0.29691 0.51618 0.28493 0.51538 0.28346 0.51351 0.29857 0.51354 0.29912 0.51418 0.29052 0.51417 0.29122 0.48890 0.16307 0.51092 0.27938 0.51143 0.27360 0.51096 0.27957 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 O N N 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 H H H -0.448494 -0.185618 -0.128881 0.220052 -0.453026 0.177135 -0.487228 -0.385373 -0.725446 -0.732249 -0.389710 -0.360839 -0.387887 -0.380112 -0.373450 -0.319877 -0.352961 -0.356822 -0.696595 0.213617 0.227797 0.201284 0.238639 0.196984 0.224440 0.225509 0.196563 0.233888 0.196842 0.218339 0.232499 0.234403 0.237812 0.195982 0.189576 0.197182 0.193731 0.191813 0.192886 0.190753 0.189460 0.198883 0.201160 0.187919 0.187337 0.195302 0.194609 0.348030 0.209701 0.214968 0.209473 0.00000 4.04702904e-01 -9.24202505e-01 -1.03648147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0287 -2.3491 -0.0263 2.5646 -110.6416 -121.2257 -121.7573 -11.0481 -1.2364 -8.8337 7.2333 -3.3508 -3.8824 -11.0481 -1.2364 -8.8337 141.4286 -39.8934 -1.9667 34.9958 -39.4995 -10.6928 14.3921 -8.0672 26.5143 -33.4024 -15437.9046 -1777.7286 -529.5202 -379.8991 -15.5820 -358.1988 -143.0728 -28.2242 9.5805 -2750.7231 -2676.1541 -428.9842 -79.9048 83.1984 -80.9631 0 -812.5007606 4.218E-9 1.071E-5 5.3777606,-2.4912679,-2.8864927,-8.2139684,-0.919249,-6.5676377 C01 [X(C16H32N2O1)] 0.4047029 -0.9242025 -0.0103648 @ -0.000016681 -0.000041646 -0.000012065 -0.000013839 -0.000001471 -0.000000938 0.000008337 -0.000000988 -0.000005136 0.000008386 -0.000025022 0.000034366 -0.000039173 0.000004432 -0.000021632 0.000013440 0.000000220 0.000026771 0.000018891 -0.000013546 0.000005829 -0.000007823 0.000003337 -0.000005651 -0.000001348 0.000019452 0.000005339 -0.000018039 0.000001817 -0.000012443 0.000015003 0.000036910 0.000014509 -0.000002193 -0.000005738 0.000004575 0.000001043 0.000003199 -0.000009016 0.000005420 -0.000004172 -0.000000268 -0.000003744 -0.000003836 0.000001683 0.000009126 0.000043916 0.000011707 -0.000003540 -0.000000679 -0.000006328 0.000004413 0.000005006 -0.000009080 0.000004455 -0.000003631 -0.000003813 0.000007002 0.000000988 0.000015945 0.000008480 -0.000000495 0.000011437 -0.000003100 0.000000116 -0.000009101 -0.000005667 -0.000005228 0.000002133 0.000003071 0.000004812 0.000002877 -0.000000111 0.000000018 0.000005368 0.000000577 0.000005278 0.000010815 -0.000000727 0.000005474 0.000012827 0.000000172 -0.000000238 0.000012541 0.000000385 -0.000001051 0.000012593 0.000001940 -0.000003201 0.000013144 0.000001854 -0.000003325 0.000014418 0.000010472 -0.000003489 0.000003097 -0.000004817 0.000000502 -0.000029155 -0.000001591 -0.000005204 -0.000000809 0.000001044 -0.000001569 -0.000008324 0.000000591 -0.000001326 0.000003605 -0.000001844 0.000003169 0.000002096 -0.000001262 -0.000000567 -0.000006459 -0.000001415 -0.000003555 -0.000002449 0.000000522 0.000001806 -0.000000877 0.000002352 0.000003727 -0.000002755 0.000000479 0.000005929 -0.000007872 -0.000000464 -0.000016212 -0.000015061 -0.000000351 -0.000005360 -0.000003550 -0.000000375 -0.000000307 -0.000010280 -0.000000454 -0.000001437 0.000000018 -0.000000382 0.000003251 -0.000003552 0.000005492 0.000002419 -0.000015640 -0.000001730 -0.000003726 -0.000007488 -0.000001110 0.000000261 -0.000006463 -0.000001165 0.000000983 -0.000011484 236.18399999999986 AuxInfo=1/0/N:19,9,10,18,17,15,14,13,12,8,7,11,16,5,6,4,3,2,1/E:(2,3)/CRV:15.3,17.2/rA:51ONN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s7;s4;s4;s2;s8;s12;s13;s14;s1s11;s15;s17;s18;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052890 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,9,10,18,17,15,14,13,12,8,7,11,16,5,6,4,3,2,1/E:(2,3)/CRV:15.3,17.2/rA:51ONN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s7;s4;s4;s2;s8;s12;s13;s14;s1s11;s15;s17;s18;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25827.inp" -scrdir="/scratch/" chk=000052890-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052890 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 16 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000086 0.000016 0.028573 0.009655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.3521080445 254 584 254 75 75 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 51 51 51 1.00e+00 60 F C16H32N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,9,10,18,17,15,14,13,12,8,7,11,16,5,6,4,3,2,1/E:(2,3)/CRV:15.3,17.2/rA:51ONN2CCC3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s7;s4;s4;s2;s8;s12;s13;s14;s1s11;s15;s17;s18;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5985599 0.0902399 0.0817018 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= 15931 NPrTT= 78310 LenC2= 12256 LenP2D= 37459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.21D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -812.000971631385 -812.103875810565 -0.102904179180 -812.393289271214 -0.289413460649 -811.506328751307 0.886960519907 -812.390745381566 -0.884416630258 -812.500013043396 -0.109267661831 -812.500347368981 -0.000334325584 -812.500688816069 -0.000341447088 -812.500705227366 -0.000016411297 -812.500755263627 -0.000050036261 -812.500755590178 -0.000000326551 -812.500755570474 0.000000019704 -812.500755659343 -0.000000088869 -812.500755691740 -0.000000032398 -812.500755692285 -0.000000000544 -812.500755692370 -0.000000000085 -812.500755692 16 8.081668526701e+02 -4.711267602306e+03 1.679247885899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715726. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.12D+02 7.92D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.66D+01 2.21D+00. 153 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.43D-02 2.74D-02. 151 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D-05 2.82D-04. 60 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.66D-10 3.44D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.54D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 673 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.793 -12.094 189.141 1.986 0.842 157.037 293.029 -18.256 322.445 4.656 20.887 273.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3814.700S 2017-05-18T05:01:19.000+02:00 -18.76744 -14.01135 -13.95230 -9.95075 -9.94893 -9.93347 -9.92747 -9.92328 -9.89692 -9.89009 -9.88589 -9.88409 -9.88363 -9.88262 -9.88182 -9.88151 -9.87606 -9.87379 -9.87296 -0.93299 -0.89062 -0.78778 -0.73155 -0.71949 -0.70319 -0.68068 -0.67732 -0.64822 -0.61497 -0.60832 -0.59878 -0.56865 -0.55443 -0.52061 -0.50909 -0.50504 -0.49900 -0.48760 -0.46259 -0.42734 -0.42283 -0.41972 -0.41517 -0.41053 -0.39328 -0.38200 -0.37894 -0.37584 -0.37139 -0.36887 -0.35696 -0.35552 -0.35023 -0.34146 -0.32942 -0.32564 -0.31996 -0.31887 -0.31281 -0.30219 -0.29544 -0.29257 -0.29183 -0.29051 -0.28335 -0.28263 -0.27850 -0.27359 -0.27083 -0.26790 -0.26508 -0.24939 -0.22677 -0.19331 -0.16189 0.00094 0.02516 0.06740 0.07619 0.08619 0.08779 0.09287 0.09609 0.09857 0.11115 0.11341 0.11839 0.12365 0.12507 0.12977 0.13607 0.13889 0.14332 0.14628 0.15110 0.15433 0.15712 0.15792 0.15978 0.16528 0.16919 0.17438 0.17561 0.17893 0.18141 0.18472 0.18912 0.19142 0.19275 0.19500 0.19909 0.20013 0.20286 0.20828 0.21043 0.21110 0.21581 0.22751 0.23219 0.23627 0.23927 0.24012 0.24503 0.25633 0.26578 0.27117 0.27805 0.28200 0.28348 0.29210 0.29645 0.30394 0.30482 0.31102 0.31237 0.31738 0.32371 0.32951 0.33159 0.33801 0.34102 0.34892 0.35072 0.35441 0.37647 0.37805 0.38224 0.38647 0.40149 0.40256 0.41638 0.41822 0.42902 0.43071 0.43791 0.45568 0.45798 0.46478 0.47553 0.47812 0.48817 0.50214 0.50523 0.50850 0.51143 0.52473 0.54833 0.54973 0.55982 0.56983 0.58830 0.59875 0.62072 0.64008 0.64966 0.67165 0.70579 0.74256 0.76010 0.77793 0.79156 0.81956 0.83389 0.84120 0.85515 0.86751 0.89274 0.90260 0.93013 0.95276 0.95493 0.95983 0.96488 0.96834 0.97645 0.98136 0.99105 1.00530 1.01271 1.02024 1.02913 1.03789 1.04859 1.06216 1.06677 1.08607 1.08816 1.09121 1.10512 1.10769 1.12494 1.13727 1.14060 1.14658 1.15836 1.16532 1.17401 1.17809 1.18068 1.18553 1.20007 1.21696 1.24605 1.28837 1.29086 1.30856 1.31536 1.34994 1.36124 1.41565 1.46108 1.49143 1.55821 1.60587 1.63313 22.45978 22.48301 22.51947 22.53397 22.57062 22.59944 22.60779 22.62872 22.63718 22.65214 22.65784 22.67612 22.68214 22.68977 22.69371 22.69953 31.52771 31.60685 41.46902 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 O N N 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 H H H -0.448493 -0.185591 -0.128831 0.220027 -0.452985 0.177046 -0.487225 -0.385373 -0.725465 -0.732227 -0.389738 -0.360828 -0.387884 -0.380104 -0.373447 -0.319891 -0.352956 -0.356815 -0.696601 0.213605 0.227788 0.201282 0.238639 0.196987 0.224437 0.225511 0.196572 0.233898 0.196842 0.218342 0.232498 0.234414 0.237816 0.195978 0.189571 0.197180 0.193728 0.191810 0.192882 0.190752 0.189458 0.198891 0.201163 0.187917 0.187335 0.195300 0.194608 0.348030 0.209702 0.214968 0.209474 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 O N N C C C C C C C C C C C C C C C C -0.100463 -0.185591 -0.128831 0.220027 -0.011591 0.177046 -0.047304 0.036051 -0.069483 -0.084545 0.082493 0.024721 0.003025 0.004589 0.006762 0.080163 0.022296 0.033094 -0.062457 0.00000 3.86846570e-01 9.31743273e-01 1.50982171e-02 2.33792700e+02 -1.20939264e+01 1.89140662e+02 1.98567688e+00 8.42140601e-01 1.57037362e+02 -8.8649 -5.1731 -0.0008 -0.0004 0.0007 4.3728 13.2803 26.4637 33.9605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2524 26.3732 33.8141 38.1741 38.8472 56.3210 63.1018 73.6973 83.1299 90.8344 96.7681 115.6358 136.0186 140.5253 148.5063 156.1524 203.3779 222.3127 228.7198 245.7108 260.3522 276.5754 280.9195 289.3460 293.2221 320.8144 339.3585 363.9750 393.7350 439.8841 467.1857 473.3581 494.3356 586.5931 634.9305 706.4076 719.3817 722.4668 731.9637 755.3505 778.9697 792.6222 806.3325 818.5995 851.2538 885.8860 888.0280 919.0749 943.4976 948.4162 968.6161 973.1634 986.7716 989.1517 993.0342 1007.2446 1012.7509 1013.1875 1036.9600 1051.4300 1068.6491 1079.8547 1081.1815 1087.9834 1120.1945 1128.5600 1147.6645 1172.5867 1181.6754 1192.9887 1204.1217 1206.7161 1210.4163 1217.4513 1243.0150 1245.3728 1248.3518 1254.6166 1270.7850 1278.3333 1279.8617 1284.0116 1292.7625 1294.0875 1296.1026 1299.4248 1314.3189 1334.6993 1337.2767 1347.5737 1354.3130 1355.2209 1368.7058 1384.2864 1389.0686 1406.8404 1417.6378 1450.8147 1453.7167 1460.1306 1460.6557 1463.8864 1465.5301 1467.3466 1468.5652 1470.6624 1474.4717 1476.5468 1480.4642 1482.0021 1484.3992 1485.8632 1489.0999 1496.5700 1578.7932 2938.4748 2945.7534 2948.9587 2949.5706 2950.9124 2954.8918 2961.2577 2967.8830 2971.1022 2971.1921 2973.9434 2977.9589 2982.1342 2985.1283 2988.0676 2995.5243 2996.3398 3008.4817 3008.5958 3009.6192 3023.1016 3034.3122 3042.0920 3067.3302 3069.5471 3070.1499 3070.3013 3074.2422 3074.9338 3087.1144 3092.7069 3576.1948 4.0711 3.4446 1.6618 3.8190 3.1853 3.7589 3.5768 1.7647 3.5015 2.8686 2.0854 1.7852 2.4219 2.9324 1.9544 3.8161 1.0656 3.1942 1.1211 1.1708 1.1200 2.8355 2.2491 2.8878 2.6063 2.8215 2.4790 2.9925 4.0808 3.1819 2.3713 3.0048 3.4631 3.8859 4.8064 5.7838 1.0611 1.0851 1.1427 1.3691 2.2263 3.3750 1.1879 1.5211 2.0509 1.4176 1.8479 1.6769 1.3172 1.2752 1.7451 3.4434 3.8447 4.4303 3.8961 2.0196 1.5647 1.2597 3.2232 3.1056 2.6775 2.1382 2.2838 1.4951 2.6503 1.7550 1.3295 1.8358 1.9282 1.9004 1.2663 1.2933 1.6856 1.5203 1.5589 1.8490 1.4404 2.3614 1.2651 1.2268 1.1098 1.1098 1.1704 1.1875 1.2714 1.4151 1.4571 1.4559 1.2870 1.5477 1.6862 1.6221 1.2210 1.2461 1.2175 1.4310 2.2133 1.0510 1.1309 1.0727 1.0763 1.0663 1.0503 1.0781 1.0619 1.0756 1.0812 1.0425 1.0855 1.0662 1.0809 1.0907 1.0936 1.1317 8.8503 1.0621 1.0557 1.0586 1.0585 1.0590 1.0593 1.0590 1.0585 1.0415 1.0565 1.0353 1.0362 1.0956 1.0691 1.0945 1.1057 1.0995 1.0623 1.0989 1.1021 1.1031 1.1029 1.1033 1.1007 1.0996 1.0994 1.1020 1.1009 1.0992 1.1000 1.0992 1.0668 0.0004 0.0014 0.0011 0.0033 0.0028 0.0070 0.0084 0.0056 0.0143 0.0139 0.0115 0.0141 0.0264 0.0341 0.0254 0.0548 0.0260 0.0930 0.0346 0.0416 0.0447 0.1278 0.1046 0.1424 0.1320 0.1711 0.1682 0.2336 0.3727 0.3628 0.3049 0.3967 0.4986 0.7878 1.1416 1.7005 0.3235 0.3337 0.3607 0.4602 0.7959 1.2493 0.4550 0.6006 0.8756 0.6555 0.8586 0.8345 0.6909 0.6758 0.9647 1.9214 2.2057 2.5540 2.2637 1.2072 0.9456 0.7619 2.0420 2.0228 1.8016 1.4690 1.5729 1.0427 1.9595 1.3170 1.0317 1.4872 1.5864 1.5936 1.0817 1.1096 1.4550 1.3276 1.4192 1.6896 1.3226 2.1900 1.2037 1.1811 1.0711 1.0780 1.1524 1.1717 1.2584 1.4077 1.4830 1.5281 1.3561 1.6560 1.8222 1.7553 1.3477 1.4069 1.3841 1.6687 2.6208 1.3034 1.4081 1.3475 1.3530 1.3463 1.3291 1.3676 1.3494 1.3707 1.3849 1.3391 1.4017 1.3797 1.4032 1.4188 1.4287 1.4934 12.9974 5.4035 5.3976 5.4241 5.4259 5.4332 5.4495 5.4714 5.4931 5.4170 5.4951 5.3947 5.4141 5.7404 5.6128 5.7575 5.8454 5.8159 5.6649 5.8603 5.8818 5.9395 5.9827 6.0155 6.1014 6.1044 6.1053 6.1207 6.1305 6.1233 6.1763 6.1944 8.0383 0.1354 0.1317 0.0463 0.3950 0.1456 1.2898 0.7410 0.2005 2.4842 1.4456 11.6500 0.3030 0.1374 0.5722 0.0883 0.6866 0.1504 0.0558 0.0006 1.2582 142.3703 12.4284 11.8301 2.0844 3.4219 1.2504 4.8270 0.8556 2.3418 0.7584 2.7919 0.1926 7.2275 3.2993 13.8662 8.6018 15.2720 0.4127 2.1139 1.3234 4.8121 2.6627 3.5182 1.4890 14.1164 0.9054 5.0923 0.3567 1.4020 0.7587 3.1507 98.2956 4.5500 0.2319 6.1607 5.5901 2.4571 4.2402 1.5212 1.9918 0.8874 0.1018 0.6065 9.8697 16.1875 5.3055 2.3610 10.7414 6.8879 23.1436 32.2661 17.8669 2.4083 2.4573 6.4039 10.1388 6.0111 12.7105 16.3018 3.3043 0.1093 1.1408 11.5381 0.9387 2.0484 42.2910 13.5661 3.5832 0.5440 0.9284 0.1976 0.5150 23.2674 11.9073 11.1892 5.0439 64.8066 2.7468 22.8506 0.0246 1.1960 0.0537 3.8485 2.6821 3.3895 1.6550 2.2542 12.1943 1.9747 28.4219 6.2538 4.9959 33.5028 10.5908 172.6984 51.3772 54.4602 0.8148 0.0144 3.8018 0.0688 50.9913 117.9306 55.4603 37.4051 30.1650 45.0345 0.6330 34.2296 7.2047 53.0052 3.0238 48.3323 30.0418 2.4253 0.7355 16.7340 170.5960 94.9191 14.6505 59.0533 50.2555 36.2759 56.9146 11.0115 43.4326 3.1540 8 7 7 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 1 1 1 0.20 0.03 -0.02 0.04 0.02 0.00 -0.08 0.01 0.01 -0.06 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