Gaussian 09 GINC-KIMIK2028 CBGUSER 000289619 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25802.inp" -scrdir="/scratch/" chk=000289619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289619 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 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 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 17 25 46 25 7 17 31 7 9 10 26 8 11 12 27 8 28 29 30 11 13 12 14 15 16 18 32 19 33 20 34 21 35 22 20 36 21 37 38 39 23 40 41 24 42 43 25 44 45 1.2222 1.3789 0.9937 1.209 1.4829 1.3937 1.0167 1.5742 1.5168 1.5171 1.1074 1.5564 1.5188 1.5196 1.107 1.5552 1.1239 1.1048 1.1041 1.4213 1.3877 1.4211 1.3874 1.3875 1.3872 1.4062 1.0879 1.4064 1.0877 1.4064 1.0873 1.4065 1.0871 1.5192 1.394 1.0888 1.3939 1.0887 1.0887 1.0886 1.5322 1.1126 1.1065 1.5323 1.1089 1.1126 1.4941 1.1247 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 7 7 17 7 7 7 9 9 10 8 8 8 11 11 12 4 4 4 5 5 8 6 6 6 7 7 29 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 1 1 4 13 13 20 14 14 21 15 15 18 16 16 19 17 17 17 23 23 40 22 22 22 24 24 42 23 23 23 25 25 44 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 46 17 31 31 9 10 26 10 26 26 11 12 27 12 27 27 5 8 28 8 28 28 7 29 30 29 30 30 11 13 13 12 14 14 9 15 15 10 16 16 18 32 32 19 33 33 20 34 34 21 35 35 4 22 22 20 36 36 21 37 37 18 38 38 19 39 39 23 40 41 40 41 41 24 42 43 42 43 43 25 44 45 44 45 45 3 24 24 112.7768 121.464 116.3638 121.8186 107.1984 105.6479 110.9177 106.6266 113.0093 112.9797 106.7443 106.5557 111.0774 106.4879 112.8002 112.7559 109.5919 110.4326 108.501 109.7051 108.6727 109.904 110.2834 109.7271 109.7361 109.5728 111.524 105.8996 113.4031 126.1024 120.4918 113.4104 126.0856 120.5039 113.3533 126.248 120.3978 113.3349 126.2227 120.4409 118.8947 120.9801 120.1227 118.8581 121.0192 120.1228 118.9326 121.0048 120.0617 118.8864 121.0481 120.0654 121.2149 122.9163 115.8681 120.6314 119.3638 120.0041 120.6491 119.3455 120.0053 120.6515 119.3704 119.9776 120.6615 119.363 119.9755 110.3618 107.9869 112.6036 110.3439 110.1119 105.2928 111.7647 109.4712 110.2089 109.8552 109.788 105.5665 111.2715 110.452 111.4434 108.8839 110.7773 103.7381 119.3986 109.8249 130.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 17 17 17 31 31 31 7 7 31 31 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 9 9 26 26 11 11 11 12 12 12 27 27 27 8 8 12 12 27 27 8 8 11 11 27 27 4 4 4 5 5 5 28 28 28 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 4 4 4 13 13 36 36 14 14 37 37 17 17 17 40 40 40 41 41 41 22 22 22 42 42 42 43 43 43 23 23 44 44 45 45 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 7 7 7 7 7 7 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 3 24 5 8 28 5 8 28 1 22 1 22 4 8 28 4 8 28 4 8 28 11 13 11 13 11 13 12 14 12 14 12 14 7 29 30 7 29 30 7 29 30 9 15 9 15 9 15 10 16 10 16 10 16 6 29 30 6 29 30 6 29 30 6 15 6 15 18 32 18 32 6 16 6 16 19 33 19 33 20 34 20 34 21 35 21 35 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 23 40 41 23 40 41 15 38 15 38 16 39 16 39 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 2 3 2 3 2 3 1.4121 -178.22 113.4138 -125.6203 -5.1055 -59.8774 61.0885 -178.3967 2.3887 -177.9039 175.3128 -4.9798 65.8789 -55.5261 -175.7083 179.3167 57.9117 -62.2705 -57.9248 -179.3298 60.488 58.0478 -121.3456 -54.7263 125.8802 -179.4396 1.1669 -59.4838 120.397 54.3513 -125.7679 179.0827 -1.0365 57.3916 178.1852 -65.8485 -56.1012 64.6924 -179.3413 -179.2655 -58.472 57.4944 -59.0844 120.5668 54.4547 -125.8942 178.6494 -1.6994 58.8452 -120.7152 -54.8229 125.6167 -179.045 1.3946 -122.075 117.0392 0.1173 -1.1766 -122.0624 121.0157 118.2534 -2.6324 -119.5543 0.2284 -179.4454 179.6597 -0.0141 179.4507 -1.1161 0.0967 179.5299 0.4115 -179.9999 -179.4768 0.1119 179.9997 0.0545 -0.1273 179.9276 -179.6818 0.6706 -0.0531 -179.7008 179.5188 -0.6098 -0.013 179.8584 -0.1133 179.5951 -179.5515 0.1569 0.0471 -179.9143 179.9927 0.0314 0.0368 -179.6935 179.6878 -0.0424 -0.0673 179.8954 -179.9401 0.0227 -77.547 43.1419 158.962 102.7511 -136.56 -20.7399 0.047 179.7757 -179.6595 0.0691 0.0511 -179.9115 -179.9878 0.0497 67.1677 -170.8906 -55.2038 -52.1009 69.8408 -174.4725 -167.9078 -45.9661 69.7207 -163.5507 -42.4955 72.2625 74.7286 -164.2161 -49.4581 -40.9387 80.1166 -165.1254 -156.7028 23.7204 81.3277 -98.249 -32.1401 148.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15749 LenP2D= 49255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00229 0.00369 0.00407 0.00470 0.00824 0.01138 0.01147 0.01215 0.01420 0.01462 0.01611 0.01761 0.01878 0.01973 0.02049 0.02054 0.02088 0.02093 0.02094 0.02100 0.02125 0.02129 0.02138 0.02155 0.02162 0.02169 0.02175 0.03580 0.03626 0.03710 0.03837 0.04455 0.04531 0.04619 0.04764 0.04902 0.04947 0.05090 0.05206 0.05282 0.05311 0.05650 0.05680 0.07715 0.07894 0.08383 0.08512 0.09214 0.09303 0.09437 0.10389 0.11127 0.12300 0.12655 0.13095 0.14541 0.15473 0.15812 0.15990 0.15996 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16504 0.20261 0.21441 0.21995 0.22000 0.22046 0.22111 0.22612 0.22714 0.22889 0.23625 0.24031 0.24597 0.24600 0.24839 0.25114 0.25741 0.26683 0.28020 0.28359 0.28705 0.29034 0.29142 0.29942 0.30599 0.31067 0.31742 0.32282 0.32323 0.32476 0.32605 0.32664 0.32874 0.32908 0.32966 0.33172 0.33262 0.33934 0.34588 0.34955 0.34963 0.34968 0.35023 0.35072 0.35106 0.35146 0.35645 0.35793 0.38688 0.41599 0.41624 0.43407 0.43611 0.44925 0.45305 0.45627 0.46579 0.46653 0.46716 0.47530 0.47796 0.48577 0.50760 0.81476 0.98461 RFO step: Lambda=-1.58773680D-08. 1 2 3 0.00339302 0.00000403 0.00000000 0.00000174 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 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2.09814 2.08332 2.10129 2.09858 2.12551 2.13717 2.02047 2.09868 2.09219 2.09230 2.09936 2.09230 2.09152 2.09909 2.09257 2.09152 2.09906 2.09268 2.09145 1.95811 1.88205 1.93174 1.90936 1.90814 1.87222 1.96881 1.89562 1.92130 1.91195 1.90645 1.85629 1.96141 1.90619 1.95165 1.89110 1.90160 1.84751 2.11895 1.94377 2.22025 0.02848 -3.09266 1.54742 -2.60470 -0.48617 -1.44851 0.68256 2.80110 0.04800 -3.08438 3.04228 -0.09011 1.15890 -0.99713 -3.10340 -3.11492 1.01224 -1.09403 -0.98546 -3.14149 1.03542 1.04679 -2.06918 -0.93304 2.23418 -3.13294 0.03427 -1.05398 2.07375 0.93147 -2.22399 3.13609 -0.01937 1.00923 3.12390 -1.10893 -0.99645 1.11822 -3.11461 -3.13605 -1.02138 1.02897 -1.04036 2.07658 0.94587 -2.22038 3.12557 -0.04068 1.03673 -2.08736 -0.94806 2.21103 -3.12761 0.03149 -2.16323 2.01125 -0.05611 -0.00924 -2.11795 2.09788 2.05430 -0.05440 -2.12177 -0.00623 -3.12492 3.11151 -0.00718 3.12671 -0.02395 0.01238 -3.13827 0.00981 3.13512 -3.11885 0.00647 -3.13497 0.00646 -0.00813 3.13330 -3.11807 0.02897 -0.00275 -3.13889 3.12276 -0.02119 -0.00016 3.13907 -0.00778 3.13012 -3.14030 -0.00240 0.00360 -3.13631 -3.13783 0.00544 0.00735 -3.13136 -3.13968 0.00479 -0.00436 3.13630 3.13958 -0.00294 -1.08192 1.02178 3.06470 2.05039 -2.12909 -0.08617 -0.00211 3.13661 -3.14000 -0.00129 0.00266 -3.13801 -3.14061 0.00191 1.20304 -2.95714 -0.93128 -0.88477 1.23823 -3.01909 -2.93024 -0.80724 1.21862 -2.94958 -0.85042 1.18850 1.21987 -2.96416 -0.92523 -0.80694 1.29222 -2.95204 -2.80532 0.35819 1.37000 -1.74968 -0.63233 2.53119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.018691 0.003392 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.196225e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 17 25 46 25 7 17 31 7 9 10 26 8 11 12 27 8 28 29 30 11 13 12 14 15 16 18 32 19 33 20 34 21 35 22 20 36 21 37 38 39 23 40 41 24 42 43 25 44 45 1.2751 1.4055 0.9961 1.2526 1.4723 1.3834 1.022 1.5889 1.525 1.5249 1.1022 1.5765 1.5272 1.5278 1.1034 1.565 1.1028 1.1034 1.1059 1.4232 1.4083 1.4215 1.4075 1.408 1.4072 1.4179 1.0963 1.4175 1.0961 1.4179 1.0965 1.4178 1.0965 1.5312 1.4147 1.0957 1.4143 1.0957 1.0958 1.0958 1.5541 1.1069 1.1066 1.5434 1.1065 1.1059 1.5112 1.1093 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 7 7 17 7 7 7 9 9 10 8 8 8 11 11 12 4 4 4 5 5 8 6 6 6 7 7 29 5 5 11 5 5 12 6 6 9 6 6 10 9 9 18 10 10 19 11 11 20 12 12 21 1 1 4 13 13 20 14 14 21 15 15 18 16 16 19 17 17 17 23 23 40 22 22 22 24 24 42 23 23 23 25 25 44 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 46 17 31 31 9 10 26 10 26 26 11 12 27 12 27 27 5 8 28 8 28 28 7 29 30 29 30 30 11 13 13 12 14 14 9 15 15 10 16 16 18 32 32 19 33 33 20 34 34 21 35 35 4 22 22 20 36 36 21 37 37 18 38 38 19 39 39 23 40 41 40 41 41 24 42 43 42 43 43 25 44 45 44 45 45 3 24 24 108.8473 122.2634 118.0206 119.1923 106.3556 105.8738 109.6313 108.3554 113.3154 112.8493 106.2496 106.3787 110.6957 108.0077 112.5536 112.5686 111.3538 111.5524 106.1521 109.061 107.3359 111.2929 109.9447 109.5596 109.3431 110.1318 110.4072 107.4113 113.2022 126.496 120.2856 113.2988 126.3657 120.3308 113.0401 126.6599 120.2849 113.0056 126.6144 120.3725 119.456 120.2346 120.3073 119.378 120.2659 120.3561 119.4547 120.331 120.2136 119.3656 120.395 120.2393 121.7843 122.45 115.7633 120.2458 119.8729 119.881 120.2847 119.8791 119.8362 120.2689 119.8949 119.8359 120.2667 119.9011 119.8323 112.1766 107.8346 110.683 109.3968 109.3342 107.2779 112.7967 108.6147 110.084 109.5469 109.2327 106.3596 112.3819 109.2225 111.8221 108.3426 108.9543 105.8551 121.4097 111.3715 127.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 17 17 17 31 31 31 7 7 31 31 9 9 9 10 10 10 26 26 26 7 7 10 10 26 26 7 7 9 9 26 26 11 11 11 12 12 12 27 27 27 8 8 12 12 27 27 8 8 11 11 27 27 4 4 4 5 5 5 28 28 28 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 4 4 4 13 13 36 36 14 14 37 37 17 17 17 40 40 40 41 41 41 22 22 22 42 42 42 43 43 43 23 23 44 44 45 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 25 25 7 7 7 7 7 7 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 3 24 5 8 28 5 8 28 1 22 1 22 4 8 28 4 8 28 4 8 28 11 13 11 13 11 13 12 14 12 14 12 14 7 29 30 7 29 30 7 29 30 9 15 9 15 9 15 10 16 10 16 10 16 6 29 30 6 29 30 6 29 30 6 15 6 15 18 32 18 32 6 16 6 16 19 33 19 33 20 34 20 34 21 35 21 35 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 23 40 41 23 40 41 15 38 15 38 16 39 16 39 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 2 3 2 3 2 1.6322 -177.1875 88.6229 -149.2754 -27.8847 -83.0031 39.0987 160.4893 2.7782 -176.6672 174.3095 -5.1358 66.4009 -57.1306 -177.817 -178.4702 57.9983 -62.6881 -56.4614 -179.993 59.3206 59.9821 -118.5473 -53.4529 128.0178 -179.5036 1.967 -60.3856 118.8202 53.3681 -127.4261 179.6904 -1.1038 57.8283 178.9923 -63.5384 -57.0881 64.076 -178.4548 -179.68 -58.516 58.9533 -59.6049 118.974 54.1982 -127.2229 179.0868 -2.3343 59.3984 -119.6007 -54.3189 126.682 -179.1985 1.8023 -123.9467 115.2331 -3.219 -0.5332 -121.3534 120.1945 117.6972 -3.123 -121.5751 -0.3641 -179.044 178.2669 -0.413 179.1472 -1.3738 0.7125 -179.8085 0.5605 179.6293 -178.6985 0.3703 -179.622 0.3696 -0.4671 179.5244 -178.6425 1.6678 -0.1569 -179.8466 178.9241 -1.2131 -0.0081 179.8547 -0.4487 179.3425 -179.9273 -0.1361 0.208 -179.6961 -179.7835 0.3124 0.4205 -179.4145 -179.8894 0.2756 -0.2508 179.6946 179.8862 -0.1684 -62.1411 58.382 175.4442 117.3002 -122.1767 -5.1144 -0.1186 179.7165 -179.9098 -0.0746 0.1518 -179.7936 -179.9441 0.1105 68.923 -169.4406 -53.3616 -50.6913 70.9451 -172.9759 -167.9001 -46.2637 69.8153 -168.9204 -48.6542 68.1721 69.9722 -169.7617 -52.9354 -46.1588 74.1073 -169.0664 -160.6919 20.5728 78.5343 -100.2009 -36.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058876 0.000000 4.895614 2.236048 0.000000 2.280783 6.378377 5.419169 0.000000 3.862216 7.379210 6.075946 2.498575 0.000000 5.312876 9.667420 8.471609 3.611276 2.625775 0.000000 2.810179 7.204021 6.253220 1.482915 1.574247 2.553221 0.000000 3.983068 8.662931 7.727139 2.495555 2.558865 1.556357 1.555171 0.000000 4.891920 8.169436 6.593424 2.957550 1.516798 2.457238 2.488171 2.886047 0.000000 4.834947 8.499979 7.310509 3.784355 1.517098 2.457499 2.463373 2.880010 2.432925 0.000000 5.578673 9.371836 7.894214 3.523160 2.456246 1.518795 2.893593 2.467995 1.421251 2.819896 0.000000 5.533722 9.664485 8.504373 4.245434 2.456461 1.519577 2.876222 2.465596 2.816480 1.421077 2.434315 0.000000 5.572839 8.044064 6.202986 3.650518 2.589744 3.761330 3.621122 4.170296 1.387676 3.597997 2.438664 4.117581 0.000000 5.480254 8.658394 7.552069 4.868774 2.589540 3.761495 3.589740 4.162897 3.596865 1.387356 4.121098 2.438383 4.528010 0.000000 6.735466 10.328124 8.715930 4.540857 3.759177 2.593034 4.177872 3.597212 2.437347 4.121823 1.387475 3.600333 2.827442 5.343472 0.000000 6.668502 10.820377 9.727047 5.575078 3.759436 2.593197 4.156875 3.595446 4.115715 2.437471 3.598104 1.387187 5.335898 2.828114 4.530923 0.000000 1.222236 5.288064 4.724613 1.393726 3.537253 4.898617 2.509795 3.624330 4.230330 4.767810 4.908571 5.383535 4.769779 5.635502 5.923213 6.649175 0.000000 6.737468 9.151644 7.229130 4.641079 3.847313 4.299753 4.711684 4.919534 2.405983 4.688176 2.788317 4.893550 1.406180 5.665816 2.433107 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5.277556 8.846932 7.019346 9.981561 3.101338 2.590677 1.771019 0.000000 2.268160 2.811104 3.054296 4.050303 5.147161 7.354667 4.871036 6.342721 5.958268 6.324302 7.107809 7.417392 5.990443 6.659431 8.120941 8.627324 2.753320 7.169532 7.989909 8.146504 8.877528 2.733305 2.177118 1.109276 2.137592 4.361511 8.364053 4.634707 6.780005 6.536028 4.658436 5.348656 6.085513 9.047861 9.505496 7.492811 8.464704 9.091666 9.908331 2.915793 3.793805 3.086531 2.598920 0.000000 3.576771 2.504520 3.271369 5.031981 6.615931 8.600354 6.134836 7.463420 7.240135 7.891227 8.298461 8.872433 7.152879 8.348515 9.170820 10.131362 3.699771 8.155400 9.681782 9.105436 10.494574 2.923488 2.207056 1.105043 2.142356 5.935251 9.538588 5.976063 7.896947 7.434209 5.417185 6.540573 7.827390 10.056021 10.939561 8.367467 10.196728 9.953708 11.533754 2.663743 3.843238 2.500556 3.101815 1.766749 0.000000 5.889760 0.996100 2.383595 7.456076 8.123213 10.567317 8.271706 9.782007 8.698691 9.259462 10.024963 10.514424 8.254799 9.329345 10.854141 11.691775 6.272863 9.249359 10.643913 10.500883 11.747299 5.818138 4.482077 3.272345 1.967752 7.136081 11.624123 8.124810 10.326711 9.967622 7.874407 7.301230 8.496069 11.886315 12.655930 9.174675 10.898785 11.312280 12.749199 5.966000 6.650656 4.662264 4.613357 3.663372 3.466678 0.000000 0.3391470 0.1180741 0.1057989 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= 281 282 282 282 282 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15682 LenP2D= 49008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 280 281 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.40634774986 -1091.41323449090 -0.006886741042 -1091.71747870899 -0.304244218085 -1091.64321193900 0.074266769983 -1091.85561765810 -0.212405719097 -1091.87291349031 -0.017295832206 -1091.87349032300 -0.000576832693 -1091.87384845726 -0.000358134259 -1091.87386397542 -0.000015518156 -1091.87360048226 0.000263493151 -1091.87359649035 0.000003991913 -1091.87360188220 -0.000005391847 -1091.87360186505 0.000000017148 -1091.87360193201 -0.000000066962 -1091.87360194464 -0.000000012622 -1091.87360194498 -0.000000000342 -1091.87360194499 -0.000000000013 -1091.87360194499 -0.000000000003 -1091.87360194 18 1.087452098987e+03 -6.762468050633e+03 2.474332931628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24677466e-01 -6.46985587e-01 9.36715131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008675041 0.060634839 -0.037541518 0.015155126 0.026860062 -0.008028273 -0.017535207 -0.066213769 -0.016253721 -0.003765122 0.009661924 -0.007630829 -0.002358999 0.000777843 -0.004127666 -0.004793868 -0.002617564 0.001088249 0.009950184 0.005719207 -0.000872540 -0.004639537 0.007734342 0.006201822 -0.003172170 0.010664234 0.001870612 0.003895972 -0.001532978 0.008905577 -0.000305523 0.009868203 -0.003231350 0.009399775 -0.000932901 0.002982805 0.005938815 -0.004641537 -0.003277625 -0.000011660 0.001453567 -0.007275078 -0.002120266 -0.004786235 0.005420279 -0.006835159 0.001128224 0.000919555 -0.000267710 -0.054275306 0.039270957 0.008400014 -0.007847873 -0.005863170 0.000588911 0.001986416 -0.012283392 -0.004195700 -0.007656089 0.009028008 -0.012051437 0.001577535 0.002313674 0.003549544 0.001672989 0.013748281 0.003452410 -0.008762711 -0.001728026 -0.008570275 0.009183099 0.006749471 0.013875979 0.047614026 0.010901192 -0.001623690 0.000840171 0.002932108 0.001519396 -0.000361020 -0.001921639 0.006003293 -0.012284035 0.006324762 -0.001128565 -0.000309093 -0.000617762 0.002809873 -0.001524096 -0.001280160 0.003309031 -0.003200014 0.003227620 0.003513585 0.000773567 -0.004206206 0.004106250 0.000013502 -0.003743636 -0.003963981 0.000593418 0.004413242 -0.003509367 -0.000219264 0.005033362 0.002349583 -0.004307507 -0.000521779 -0.002236590 0.000960422 -0.004339829 -0.000053729 -0.004473640 0.002359369 -0.004772869 0.000908067 -0.001559756 -0.001672899 -0.001821602 -0.003696195 -0.003197681 -0.001836976 -0.001680195 -0.000641057 0.001219225 -0.000615619 0.001197736 0.003232977 0.000930547 0.006056063 -0.007135093 0.000401716 -0.000413780 -0.004580128 -0.003719101 -0.002559657 -0.003758428 0.000991855 0.066213769 0.012389573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.88830655818 -1091.88835195035 -0.000045392177 -1091.88865026063 -0.000298310275 -1091.88864803469 0.000002225943 -1091.88865138599 -0.000003351302 -1091.88865138323 0.000000002758 -1091.88865153154 -0.000000148306 -1091.88865153484 -0.000000003302 -1091.88865153508 -0.000000000241 -1091.88865153524 -0.000000000161 -1091.88865153525 -0.000000000007 -1091.88865154 11 1.086451102706e+03 -6.726557623672e+03 2.456996048632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804665 -18.761766 -18.732732 -14.030573 -10.032605 -10.001551 -9.949423 -9.923981 -9.918549 -9.915248 -9.914752 -9.914220 -9.913104 -9.912097 -9.911355 -9.909632 -9.909237 -9.908629 -9.908163 -9.908083 -9.906422 -9.906026 -9.905582 -9.904944 -9.904621 -1.010270 -0.945522 -0.929696 -0.852978 -0.813352 -0.774691 -0.746009 -0.734763 -0.712659 -0.686280 -0.676522 -0.671227 -0.664015 -0.648100 -0.596331 -0.582709 -0.556590 -0.548877 -0.541778 -0.540418 -0.533416 -0.522536 -0.490825 -0.468672 -0.462458 -0.450891 -0.442890 -0.435657 -0.424086 -0.419536 -0.410996 -0.408341 -0.399779 -0.396841 -0.395538 -0.385841 -0.383874 -0.375811 -0.363803 -0.362169 -0.360450 -0.353715 -0.343464 -0.340128 -0.335025 -0.330007 -0.326298 -0.318288 -0.317688 -0.313534 -0.309145 -0.303152 -0.299989 -0.297448 -0.283133 -0.278745 -0.270658 -0.233038 -0.228954 -0.226683 -0.223746 -0.215860 -0.208760 -0.200996 -0.046380 -0.044707 -0.044398 -0.032035 -0.027729 -0.024517 0.043443 0.050459 0.079476 0.087096 0.088467 0.091435 0.097918 0.105994 0.108118 0.111669 0.114115 0.117204 0.120068 0.124145 0.129307 0.131537 0.133262 0.134276 0.137463 0.144398 0.148936 0.149609 0.157151 0.168856 0.172300 0.183902 0.185232 0.190136 0.193097 0.196346 0.198228 0.205324 0.209074 0.216921 0.220805 0.224016 0.228639 0.235410 0.239293 0.248986 0.255664 0.259586 0.266726 0.274601 0.277928 0.281821 0.284090 0.288329 0.295789 0.300476 0.307088 0.310219 0.315308 0.318552 0.325167 0.329088 0.334378 0.342569 0.348505 0.352890 0.360416 0.360636 0.364719 0.367561 0.370217 0.373852 0.380581 0.381912 0.387350 0.392391 0.395718 0.403072 0.406862 0.409417 0.414932 0.420592 0.423932 0.430419 0.435233 0.445616 0.453653 0.457013 0.463206 0.473337 0.475216 0.487325 0.492094 0.495621 0.500393 0.508515 0.509286 0.526437 0.529481 0.537174 0.546745 0.557979 0.579234 0.590484 0.593816 0.598950 0.615558 0.618488 0.624853 0.626494 0.634925 0.638346 0.651431 0.667832 0.672233 0.676610 0.682603 0.692962 0.714245 0.728262 0.738197 0.748178 0.755499 0.759792 0.765166 0.783915 0.810212 0.811508 0.838008 0.847008 0.852652 0.857786 0.866301 0.887077 0.909563 0.920922 0.923441 0.924032 0.932611 0.940663 0.946896 0.954567 0.968939 0.985962 0.998513 1.018490 1.023659 1.035640 1.061336 1.068551 1.091105 1.098351 1.123928 1.127681 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13251 0.85921 0.97004 0.86173 1.30148 1.04792 1.03184 0.45293 0.33179 0.29514 1.13239 0.85935 0.95589 0.88970 1.17365 1.18602 1.08020 0.41458 0.41889 0.30658 1.13254 0.85917 0.97694 0.85124 1.11603 1.05623 1.20331 0.40957 0.22617 0.41584 1.15920 0.83105 0.82821 0.71862 0.96524 1.07155 1.06735 0.12326 0.31398 0.30458 1.17427 0.81382 0.71462 0.74295 0.89528 0.85506 0.89320 0.17380 0.09603 0.23329 1.17427 0.81390 0.71391 0.73547 0.88868 0.85878 0.89531 0.19500 0.11392 0.16254 1.17440 0.81407 0.73104 0.58162 0.76595 0.93941 0.86863 -0.00413 0.18033 0.02741 1.17432 0.81414 0.72366 0.64281 0.87805 0.89016 0.87992 0.16314 0.17721 0.17167 1.17437 0.81378 0.75200 0.40007 0.85796 0.88665 0.84898 -0.00858 -0.06294 -0.03959 1.17436 0.81378 0.75202 0.39324 0.89011 0.78520 0.92064 -0.14473 0.17738 -0.16845 1.17437 0.81379 0.75313 0.39648 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0.13845 0.08621 1.17421 0.81421 0.72563 0.64427 0.93722 0.90430 0.85894 0.19579 0.13844 0.09501 1.17473 0.81395 0.81291 0.24229 0.74448 0.83441 0.82838 0.15234 0.07965 0.13069 0.51434 0.20936 0.51602 0.23844 0.51228 0.18966 0.51474 0.23488 0.51481 0.25337 0.49520 0.19682 0.51550 0.23183 0.51589 0.23586 0.51648 0.24025 0.51660 0.24242 0.51574 0.25547 0.51595 0.25795 0.51595 0.25753 0.51608 0.25866 0.50786 0.26322 0.51446 0.27388 0.51394 0.26110 0.50997 0.25630 0.49482 0.19040 0.50728 0.25291 0.47397 0.15293 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 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 H H H H H H H H H H H H H H H H H H H H H -0.284579 -0.417257 -0.247051 -0.383048 -0.592322 -0.551781 -0.078717 -0.515080 0.377302 0.406466 0.381533 0.402310 -0.471340 -0.473698 -0.469596 -0.478352 0.232050 -0.239936 -0.236366 -0.236326 -0.234109 -0.541323 -0.375847 -0.488002 0.186161 0.276299 0.245542 0.298057 0.250379 0.231822 0.307987 0.252666 0.248259 0.243270 0.240983 0.228788 0.226108 0.226514 0.225263 0.228919 0.211665 0.224962 0.233736 0.314782 0.239804 0.373103 0.00000 -3.76210841e-01 -3.72631785e-01 1.30824456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9562 -0.9471 3.3252 3.5873 -136.4253 -155.1911 -132.2155 -1.2090 0.3004 -2.6844 4.8520 -13.9138 9.0619 -1.2090 0.3004 -2.6844 -30.4332 -69.9521 -22.5889 -14.7001 35.8318 1.8582 4.7354 8.0493 34.6336 9.7630 -8480.7552 -2578.9113 -1884.3579 -587.3908 320.4938 -785.6471 423.6256 332.2670 347.4567 -2149.4382 -1519.5325 -784.5607 37.0393 204.4089 -158.9385 0 -1091.8886515 8.389E-9 8.987E-6 3.6073198,-10.3445845,6.7372646,-0.8988548,0.2233433,-1.9957891 C01 [X(C21H21N1O3)] -0.3762108 -0.3726318 1.3082446 @ -0.000006764 0.000007627 -0.000005277 -0.000004491 -0.000024400 0.000002063 0.000007911 0.000001703 0.000011268 0.000015567 0.000002232 -0.000007972 0.000001718 -0.000010389 -0.000008193 -0.000004338 -0.000013777 -0.000001842 0.000012748 0.000019743 0.000005879 -0.000010135 0.000009427 0.000005376 -0.000011192 0.000004219 0.000003235 0.000005340 -0.000000356 0.000018007 -0.000004030 0.000013509 -0.000000348 0.000010815 0.000004743 0.000001214 0.000008221 -0.000009031 0.000001280 -0.000003006 0.000006842 -0.000006041 0.000002790 -0.000005208 0.000007963 -0.000010406 0.000007503 -0.000002031 0.000008843 -0.000024420 0.000000795 0.000004097 0.000004887 -0.000004035 0.000008788 0.000002905 -0.000001740 -0.000009381 0.000005400 0.000005446 -0.000002324 0.000000252 0.000012132 -0.000016655 -0.000005212 -0.000028043 -0.000001213 0.000016102 0.000006352 0.000028984 -0.000034879 -0.000027388 -0.000020033 0.000014893 -0.000014683 0.000003850 -0.000002499 0.000002258 0.000002124 0.000005528 0.000001764 -0.000009515 0.000001987 0.000004760 -0.000005047 0.000003920 0.000000643 0.000007976 0.000004373 -0.000008818 -0.000002171 -0.000014108 0.000005307 -0.000004151 -0.000000724 -0.000003690 -0.000000520 -0.000002319 0.000002088 -0.000002241 0.000004315 0.000000210 0.000002051 0.000002486 0.000002519 -0.000003929 -0.000002117 0.000003274 -0.000004098 0.000002616 0.000002710 0.000000027 0.000000553 0.000000675 0.000000195 0.000005601 -0.000000173 0.000005482 0.000002570 0.000012722 0.000007550 -0.000001277 -0.000001353 -0.000002213 -0.000007248 0.000000510 -0.000003669 -0.000004552 -0.000003039 -0.000001226 0.000001441 0.000000899 -0.000002064 0.000003183 0.000002558 -0.000000268 0.000001954 0.000000760 314.2295999999998 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289619 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26689.inp" -scrdir="/scratch/" chk=000289619-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 000289619 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 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 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000067 0.092217 0.025487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.099271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.2218227153 292 684 292 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071283 0.000000 4.915591 2.319371 0.000000 2.323337 6.707122 5.847268 0.000000 3.539610 7.578892 6.447639 2.528937 0.000000 5.415338 9.949217 8.795576 3.650511 2.621749 0.000000 2.846054 7.571878 6.736152 1.472250 1.588860 2.572516 0.000000 4.262331 9.063617 8.166773 2.511866 2.568603 1.576533 1.564981 0.000000 4.597766 8.213936 6.723622 2.989928 1.524983 2.461522 2.492924 2.894388 0.000000 4.584560 8.743800 7.738310 3.809769 1.524898 2.460154 2.484992 2.894002 2.472954 0.000000 5.503940 9.490142 8.041109 3.568087 2.461979 1.527153 2.908058 2.482953 1.423232 2.852189 0.000000 5.493793 9.951758 8.905873 4.279624 2.461817 1.527831 2.902954 2.485587 2.852320 1.421463 2.471655 0.000000 5.127277 7.884100 6.092974 3.670435 2.619845 3.785436 3.626552 4.184697 1.408305 3.671016 2.455716 4.184469 0.000000 5.108400 8.890026 8.040321 4.895157 2.617573 3.784058 3.618971 4.187429 3.665708 1.407519 4.180964 2.454053 4.640076 0.000000 6.680027 10.361664 8.719862 4.592462 3.785021 2.623456 4.201616 3.621247 2.455481 4.182065 1.408046 3.665942 2.843546 5.437741 0.000000 6.668295 11.146191 10.174337 5.620047 3.784520 2.622815 4.197658 3.627269 4.178272 2.454305 3.661475 1.407218 5.437080 2.843778 4.629025 0.000000 1.275070 5.461435 4.913919 1.383420 3.354867 4.948116 2.501168 3.764888 4.040577 4.640232 4.852190 5.362675 4.478146 5.464247 5.875971 6.659080 0.000000 6.379219 8.919830 6.967783 4.676101 3.889645 4.342599 4.730161 4.946933 2.440811 4.777627 2.823351 4.982188 1.417872 5.798220 2.456361 6.128539 5.576367 0.000000 6.358227 10.214846 9.431232 6.105316 3.887062 4.340711 4.722444 4.951185 4.770918 2.438818 4.976957 2.820746 5.796460 1.417474 6.128200 2.455997 6.745479 6.810095 0.000000 7.058346 10.102501 8.241014 5.065678 4.340578 3.892547 4.961425 4.720781 2.823009 4.981743 2.440575 4.774150 2.456072 6.132807 1.417877 5.788361 6.188902 1.414653 6.952369 0.000000 7.040904 11.262109 10.405925 6.408843 4.338951 3.891433 4.955546 4.726879 4.975898 2.821215 4.768879 2.438687 6.130975 2.455934 5.788036 1.417802 7.260530 6.951931 1.414341 6.803370 0.000000 2.462788 4.984669 4.416439 2.469752 4.631167 6.090194 3.862041 4.926400 4.977587 6.030844 5.771724 6.701894 5.077526 6.898115 6.550640 8.043849 1.531153 5.953390 8.213559 6.631311 8.717063 0.000000 3.103617 3.754036 2.919720 3.558308 5.155945 7.018804 4.819472 6.062948 5.427027 6.606346 6.465571 7.482864 5.174380 7.309650 7.177771 8.840289 2.560483 6.045604 8.699913 6.990669 9.380334 1.554105 0.000000 3.081711 2.409776 2.478352 4.431419 5.755898 7.880126 5.475456 6.876641 6.335716 7.060594 7.477130 8.100412 6.173161 7.507203 8.347169 9.376710 3.168128 7.208332 8.874840 8.226367 9.719631 2.579918 1.543380 0.000000 4.283101 1.405459 1.252650 5.584958 6.479559 8.801329 6.519153 7.979342 6.968346 7.749463 8.237212 8.907116 6.566825 8.043808 9.040430 10.163252 4.441696 7.554929 9.421267 8.734452 10.390351 3.916414 2.538103 1.511200 0.000000 3.096375 6.641935 5.538238 2.758840 1.102206 3.723943 2.217218 3.526896 2.207026 2.201244 3.426954 3.422580 2.801650 2.790023 4.645427 4.639356 3.134630 4.206584 4.194834 4.952260 4.942818 4.361405 4.604598 5.009772 5.586958 0.000000 6.374907 10.987504 9.828582 4.522727 3.724976 1.103392 3.538087 2.220912 3.421910 3.420574 2.200514 2.201301 4.639562 4.638521 2.793579 2.793000 5.856088 4.945280 4.943788 4.198572 4.197807 6.924378 7.940691 8.862758 9.829557 4.827141 0.000000 2.437770 7.388889 6.872032 2.070510 2.187430 3.306616 1.102797 2.217829 3.440321 2.700508 3.898442 3.266238 4.551852 3.495880 5.240080 4.359660 2.576411 5.746956 4.534937 6.031718 4.893781 4.078150 5.040672 5.406656 6.495236 2.510892 4.209622 0.000000 4.565288 9.565538 8.889487 3.214978 3.319214 2.206316 2.203508 1.103438 3.901953 3.292092 3.451315 2.747036 5.235975 4.384316 4.562653 3.559445 4.275235 6.029061 4.933248 5.750556 4.592047 5.504355 6.736283 7.406684 8.583319 4.208048 2.545960 2.345918 0.000000 4.574624 9.219755 8.271563 2.514461 3.315683 2.205347 2.208905 1.105936 3.285455 3.900526 2.737291 3.453980 4.370631 5.237783 3.541736 4.569624 3.811899 4.915680 6.033629 4.572220 5.757828 4.685607 5.928842 6.917808 8.085135 4.206695 2.546612 2.961938 1.780726 0.000000 3.227306 7.151961 6.079362 1.021981 3.013960 3.681485 2.150737 2.698414 2.952647 4.331508 3.342697 4.607123 3.444124 5.544271 4.100908 5.973040 2.082659 4.186362 6.726283 4.471800 6.906890 2.595401 3.675800 4.828146 5.936954 3.368106 4.431991 2.973433 3.554639 2.324959 0.000000 4.851025 7.003299 5.142107 3.853514 2.880986 4.638362 3.965996 4.849771 2.177177 4.029959 3.450784 4.836396 1.096311 4.768711 3.939856 6.083373 4.334508 2.186573 6.031701 3.450337 6.593361 4.847021 4.642356 5.500293 5.705779 2.620908 5.579381 4.736222 5.854042 5.093667 3.777324 0.000000 4.826553 8.117294 7.346088 5.031323 2.877924 4.636471 3.955851 4.849446 4.025759 2.176641 4.834222 3.448931 4.770847 1.096116 6.085493 3.939885 5.343926 6.036112 2.186576 6.597559 3.450223 6.727826 6.941761 6.962179 7.356478 2.607484 5.577853 3.727567 5.102579 5.852492 5.755649 4.644132 0.000000 7.484374 11.362850 9.765127 5.324427 4.639973 2.887229 4.869679 3.967579 3.451403 4.833833 2.178130 4.024691 3.940047 6.082810 1.096501 4.756369 6.665495 3.450085 6.589008 2.185732 6.021622 7.337123 8.085728 9.282573 10.046601 5.585693 2.614990 5.863730 4.753925 3.786368 4.800744 5.036357 6.846057 0.000000 7.474773 12.082789 11.083039 6.232919 4.639767 2.886992 4.867033 3.974016 4.830634 3.450296 4.020245 2.178062 6.081753 3.940271 4.755831 1.096494 7.365695 6.588581 3.449883 6.021066 2.185933 8.696632 9.592200 10.218593 11.067886 5.580811 2.614745 5.093585 3.803264 4.762333 6.473665 6.843792 5.036377 4.626931 0.000000 7.007642 8.939418 6.833122 5.455211 4.792819 5.437676 5.666606 5.991327 3.433919 5.730331 3.919058 6.031586 2.181422 6.647826 3.447602 7.156453 6.196367 1.095727 7.685098 2.178613 7.908417 6.375693 6.236696 7.404779 7.569748 4.933404 6.029346 6.655201 7.082059 5.912246 4.932846 2.516871 6.769559 4.353214 7.632509 0.000000 6.983207 10.527282 9.853653 6.998501 4.790268 5.435791 5.658199 5.995329 5.723740 3.432241 6.026728 3.916457 6.646566 2.181129 7.156770 3.446960 7.507391 7.685881 1.095724 7.909759 2.177848 8.977245 9.366063 9.394905 9.840069 4.920996 6.027798 5.360707 5.929656 7.086711 7.675295 6.765187 2.517289 7.633620 4.352678 8.497112 0.000000 8.079771 10.944139 8.999949 6.040799 5.435820 4.796551 6.007308 5.659564 3.918814 6.030460 3.433931 5.725923 3.447189 7.159892 2.181760 6.635802 7.153414 2.178222 7.907390 1.095841 7.676019 7.468232 7.792995 9.092618 9.557437 6.036453 4.925690 7.088105 6.659817 5.402916 5.359108 4.353538 7.641364 2.515849 6.751237 2.505746 8.853352 0.000000 8.060721 12.274508 11.460215 7.464096 5.434216 4.795783 6.001382 5.666216 6.024655 3.917029 5.720799 3.432358 7.157949 3.446886 6.635883 2.181754 8.315366 7.906941 2.177898 7.676261 1.095837 9.782485 10.464989 10.774584 11.438213 6.026695 4.925366 5.893905 5.423544 6.668524 7.954630 7.636674 4.353291 6.752418 2.516292 8.851849 2.504627 8.484364 0.000000 2.757511 5.046636 4.953148 3.188901 5.470609 6.799144 4.504718 5.483455 5.946289 6.775263 6.653046 7.404252 6.149673 7.594245 7.463157 8.692369 2.146597 7.024392 8.860528 7.632098 9.349744 1.106920 2.187041 2.753427 4.218066 5.218087 7.577001 4.525687 5.888493 5.205525 3.389624 5.936358 7.419308 8.179884 9.315542 7.463714 9.596126 8.455760 10.386332 0.000000 3.352932 5.870269 5.029724 2.534100 4.807150 5.890964 4.005876 4.792660 4.841768 6.239360 5.457246 6.728782 4.871810 7.269289 6.039754 8.096790 2.183056 5.520777 8.556885 6.068736 8.919276 1.106552 2.185957 3.516043 4.717027 4.732127 6.622115 4.460020 5.467377 4.330103 2.212327 4.810342 7.226474 6.760779 8.648080 5.926250 9.404233 6.810469 9.983159 1.782503 0.000000 4.147570 4.003450 3.134724 4.373425 6.092517 7.793777 5.727091 6.847447 6.180424 7.578370 7.146077 8.384380 5.785396 8.342420 7.698440 9.764515 3.494203 6.459717 9.734785 7.387300 10.372109 2.176519 1.106450 2.179209 2.870012 5.599457 8.657305 6.026579 7.552437 6.571522 4.285910 5.276888 7.997114 8.574749 10.469204 6.518875 10.424170 8.078351 11.461390 2.578753 2.417714 0.000000 3.335354 4.057037 2.606793 3.471630 4.605717 6.595483 4.590308 5.860156 4.722374 6.080028 5.867505 7.006126 4.280841 6.771492 6.527455 8.372370 2.764186 5.151773 8.182334 6.215127 8.888893 2.195129 1.105885 2.174732 2.680927 3.998903 7.554888 4.954460 6.651079 5.801489 3.531607 3.644534 6.387870 7.502519 9.152770 5.277556 8.846931 7.019346 9.981561 3.101338 2.590677 1.771019 0.000000 2.268159 2.811104 3.054297 4.050304 5.147161 7.354667 4.871036 6.342721 5.958268 6.324303 7.107809 7.417392 5.990444 6.659431 8.120941 8.627324 2.753320 7.169533 7.989909 8.146505 8.877529 2.733304 2.177118 1.109276 2.137592 4.361512 8.364054 4.634707 6.780005 6.536028 4.658436 5.348657 6.085513 9.047861 9.505496 7.492811 8.464704 9.091666 9.908332 2.915792 3.793805 3.086531 2.598920 0.000000 3.576770 2.504521 3.271369 5.031981 6.615931 8.600354 6.134836 7.463420 7.240135 7.891228 8.298461 8.872433 7.152879 8.348514 9.170820 10.131363 3.699771 8.155400 9.681781 9.105436 10.494574 2.923488 2.207056 1.105043 2.142355 5.935251 9.538588 5.976063 7.896947 7.434209 5.417185 6.540573 7.827390 10.056020 10.939562 8.367467 10.196727 9.953708 11.533754 2.663743 3.843238 2.500556 3.101815 1.766749 0.000000 5.889760 0.996099 2.383595 7.456077 8.123212 10.567317 8.271706 9.782007 8.698691 9.259462 10.024963 10.514424 8.254799 9.329344 10.854141 11.691775 6.272863 9.249359 10.643913 10.500883 11.747299 5.818137 4.482077 3.272345 1.967752 7.136081 11.624123 8.124810 10.326711 9.967622 7.874407 7.301230 8.496069 11.886315 12.655931 9.174675 10.898785 11.312280 12.749199 5.966000 6.650656 4.662264 4.613357 3.663372 3.466678 0.000000 C21H21NO3 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 0 314.2295999999998 AuxInfo=1/0/N:20,21,18,19,23,15,16,13,14,22,24,8,11,12,9,10,6,7,17,25,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:46O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6s7;s5;s5;s6s9;s6s10;s9;s10;s11;s12;s1s4;s13;s14;s15s18;s16s19;s17;s22;s23;s2s3s24;s5;s6;s7;s8;s8;s4;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3391470 0.1180741 0.1057989 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= 18528 NPrTT= 94983 LenC2= 15682 LenP2D= 49008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 281 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.42784799318 -1091.35131696100 0.076531032180 -1091.69889544124 -0.347578480236 -1091.64612105176 0.052774389480 -1091.84732932311 -0.201208271355 -1091.88734318852 -0.040013865410 -1091.88770813566 -0.000364947142 -1091.88830036439 -0.000592228724 -1091.88832036040 -0.000019996012 -1091.88856062223 -0.000240261832 -1091.88855610359 0.000004518643 -1091.88856163141 -0.000005527816 -1091.88856159972 0.000000031686 -1091.88856171837 -0.000000118649 -1091.88856172184 -0.000000003474 -1091.88856172201 -0.000000000164 -1091.88856172207 -0.000000000065 -1091.88856172209 -0.000000000016 -1091.88856172 18 1.086451404735e+03 -6.726557641446e+03 2.456995852274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590385. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.18D+02 7.46D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.19D+02 2.79D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.69D-01 5.16D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.52D-04 1.33D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 91 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.14D-08 1.34D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.64D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.94D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.151 -6.614 246.487 18.995 6.248 182.051 444.942 18.615 467.612 65.741 16.249 335.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6013.600S 2018-04-13T08:59:40.000+02:00 -18.80467 -18.76177 -18.73273 -14.03057 -10.03261 -10.00155 -9.94943 -9.92397 -9.91856 -9.91524 -9.91475 -9.91421 -9.91311 -9.91210 -9.91136 -9.90963 -9.90924 -9.90862 -9.90816 -9.90809 -9.90643 -9.90602 -9.90558 -9.90495 -9.90462 -1.01027 -0.94552 -0.92970 -0.85298 -0.81334 -0.77469 -0.74601 -0.73476 -0.71266 -0.68628 -0.67652 -0.67123 -0.66402 -0.64810 -0.59633 -0.58271 -0.55659 -0.54888 -0.54178 -0.54042 -0.53342 -0.52254 -0.49083 -0.46867 -0.46245 -0.45089 -0.44289 -0.43566 -0.42409 -0.41954 -0.41100 -0.40834 -0.39978 -0.39684 -0.39554 -0.38584 -0.38388 -0.37582 -0.36381 -0.36217 -0.36045 -0.35372 -0.34347 -0.34013 -0.33503 -0.33001 -0.32630 -0.31829 -0.31769 -0.31354 -0.30915 -0.30316 -0.29999 -0.29745 -0.28313 -0.27875 -0.27066 -0.23304 -0.22896 -0.22668 -0.22375 -0.21586 -0.20876 -0.20100 -0.04639 -0.04471 -0.04440 -0.03203 -0.02773 -0.02452 0.04344 0.05045 0.07946 0.08709 0.08847 0.09144 0.09790 0.10599 0.10811 0.11167 0.11411 0.11719 0.12007 0.12414 0.12931 0.13154 0.13325 0.13428 0.13746 0.14440 0.14893 0.14960 0.15714 0.16884 0.17228 0.18390 0.18523 0.19010 0.19309 0.19635 0.19822 0.20532 0.20907 0.21692 0.22080 0.22401 0.22862 0.23539 0.23925 0.24898 0.25565 0.25957 0.26672 0.27461 0.27792 0.28181 0.28409 0.28831 0.29578 0.30047 0.30708 0.31022 0.31530 0.31855 0.32515 0.32905 0.33439 0.34257 0.34850 0.35290 0.36042 0.36062 0.36473 0.36757 0.37022 0.37384 0.38057 0.38190 0.38734 0.39237 0.39572 0.40308 0.40687 0.40942 0.41495 0.42061 0.42393 0.43042 0.43522 0.44562 0.45365 0.45699 0.46320 0.47332 0.47520 0.48732 0.49210 0.49563 0.50040 0.50851 0.50929 0.52645 0.52945 0.53710 0.54676 0.55800 0.57923 0.59048 0.59383 0.59897 0.61556 0.61849 0.62487 0.62649 0.63495 0.63836 0.65143 0.66784 0.67224 0.67662 0.68265 0.69295 0.71424 0.72827 0.73825 0.74815 0.75551 0.75982 0.76517 0.78392 0.81022 0.81150 0.83799 0.84701 0.85266 0.85778 0.86630 0.88707 0.90957 0.92091 0.92345 0.92404 0.93261 0.94067 0.94690 0.95457 0.96895 0.98595 0.99852 1.01848 1.02367 1.03564 1.06132 1.06856 1.09110 1.09836 1.12393 1.12768 1.12966 1.13561 1.14456 1.15822 1.17955 1.19478 1.19961 1.21570 1.25415 1.26903 1.27785 1.29368 1.31778 1.32268 1.33340 1.39413 1.41521 1.48409 1.49028 1.55718 1.56804 1.67833 1.69144 1.72189 22.28371 22.37389 22.40918 22.44022 22.50458 22.56331 22.57175 22.57656 22.57916 22.59301 22.63981 22.64737 22.66185 22.67019 22.70116 22.70279 22.70613 22.70944 22.75803 22.80372 22.81349 31.50793 41.45534 41.53073 41.57114 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 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 H H H H H H H H H H H H H H H H H H H H H -0.284607 -0.417248 -0.247043 -0.383057 -0.592181 -0.551223 -0.078700 -0.515408 0.376969 0.406543 0.381602 0.402160 -0.471344 -0.473791 -0.469590 -0.478362 0.232197 -0.239985 -0.236362 -0.236260 -0.234051 -0.541420 -0.375981 -0.488035 0.186132 0.276219 0.245448 0.298052 0.250423 0.231867 0.307992 0.252710 0.248292 0.243281 0.240976 0.228816 0.226113 0.226482 0.225244 0.228921 0.211687 0.224987 0.233778 0.314814 0.239831 0.373114 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 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 -0.284607 -0.044134 -0.247043 -0.075065 -0.315962 -0.305774 0.219352 -0.033118 0.376969 0.406543 0.381602 0.402160 -0.218635 -0.225498 -0.226310 -0.237386 0.232197 -0.011168 -0.010249 -0.009778 -0.008807 -0.100813 0.082784 0.066610 0.186132 0.00000 6.67935065e-01 9.42185674e-01 8.11095407e-01 2.65150917e+02 -6.61356305e+00 2.46487345e+02 1.89953435e+01 6.24759635e+00 1.82050574e+02 -13.3053 -0.0008 -0.0007 -0.0003 1.4802 3.2709 9.8565 12.7864 27.4913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.5142 12.0405 27.4713 36.4224 41.7854 63.5938 66.3958 121.7705 130.5039 138.1357 157.9206 170.6936 203.1084 217.1203 241.0991 264.9610 316.1453 347.1768 361.2300 368.0139 398.8397 421.7866 430.1973 447.8993 470.6850 492.1816 507.4724 515.4148 551.0025 556.6414 576.9194 582.0430 592.6675 612.0962 633.8248 642.3371 648.4225 707.6094 722.3976 753.4584 758.0011 763.9422 773.6938 782.2359 791.6595 814.5638 832.9551 843.3660 846.0160 877.9844 887.0484 897.4823 898.9733 907.7762 945.8138 947.0690 952.8641 969.8320 986.0729 987.7182 1012.0367 1022.2783 1024.1856 1026.8790 1046.6771 1063.3678 1074.1861 1084.5623 1106.8520 1117.1132 1154.4700 1159.1407 1169.5155 1171.2586 1171.7247 1172.7958 1181.6903 1194.8294 1201.6588 1210.3882 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