Gaussian 09 GINC-KIMIK2026 CBGUSER 000264677 EM64L-G09RevD.01 26-Feb-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 362.23769999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20719.inp" -scrdir="/scratch/" chk=000264677.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 000264677 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 22 23 23 24 24 25 25 26 26 27 27 28 15 16 17 18 22 11 12 19 13 14 20 19 20 20 21 19 21 10 21 45 22 46 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 23 24 25 26 47 27 48 28 49 28 50 51 1.4432 1.4428 1.4434 1.4423 1.2106 1.4917 1.4912 1.3999 1.4915 1.4907 1.3939 1.3837 1.3876 1.3931 1.3716 1.3903 1.379 1.4087 1.4306 1.039 1.4397 1.0345 1.537 1.1145 1.1144 1.5365 1.1209 1.1147 1.5364 1.1144 1.1157 1.5372 1.114 1.1148 1.1049 1.104 1.1043 1.1046 1.105 1.1041 1.104 1.1048 1.4939 1.3996 1.402 1.3986 1.0911 1.3964 1.1 1.3985 1.0895 1.4002 1.0887 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 11 11 12 13 13 14 19 20 19 10 10 21 9 9 22 4 4 4 15 15 29 4 4 4 16 16 31 5 5 5 17 17 33 5 5 5 18 18 35 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 4 4 6 5 5 6 7 7 8 3 3 10 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 4 4 4 5 5 5 6 7 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 18 12 19 19 14 20 20 20 21 21 21 45 45 22 46 46 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 6 8 8 6 7 7 8 9 9 10 23 23 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 113.3735 113.3345 111.6553 118.6836 118.7915 112.0502 119.1706 119.2871 116.3417 115.3597 115.3135 116.9705 111.6522 113.994 119.3102 110.6699 117.2907 110.5912 106.9332 110.6642 110.5775 111.086 106.8428 110.5877 110.8075 106.8178 111.234 110.4925 106.741 110.4859 106.9376 110.8377 110.6306 110.9848 106.8275 110.4515 110.8469 106.9074 111.1149 110.4786 106.8994 110.5998 102.1386 109.1546 112.3502 112.0614 110.0694 110.2921 109.2524 102.1869 112.0838 112.4881 110.0704 110.5653 102.1879 109.2171 112.3061 112.0807 110.0217 110.5053 109.2123 102.2186 112.0516 112.3081 110.0878 118.355 117.8314 123.6195 118.3818 117.866 123.5405 125.547 116.1478 118.0307 120.4411 126.1864 113.205 120.0314 119.194 120.7466 119.4123 120.1147 120.4721 119.4853 120.1017 120.4071 120.0843 119.8349 120.08 120.0212 120.0719 119.9066 120.2473 119.8968 119.8555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 17 17 17 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 14 14 20 20 19 19 21 21 20 20 21 21 19 19 21 21 45 45 10 10 45 45 9 9 46 46 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 3 3 10 10 22 22 25 25 22 22 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 50 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 15 15 15 16 16 16 17 17 17 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 19 19 20 20 20 20 21 21 19 19 21 21 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 37 38 12 39 40 13 41 42 14 43 44 15 29 30 15 29 30 16 31 32 16 31 32 6 8 6 8 17 33 34 17 33 34 18 35 36 18 35 36 6 7 6 7 4 8 5 7 5 6 8 9 4 6 7 9 22 46 22 46 7 8 7 8 3 23 3 23 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 57.7321 177.4927 -66.0015 -58.0143 65.6087 -177.8198 57.9321 177.6527 -65.8454 -58.0201 65.6773 -177.7322 53.7582 -66.6968 177.293 -90.1342 149.4108 33.4006 -54.1979 -178.0206 66.0812 89.6513 -34.1713 -150.0695 -23.1405 161.7365 -164.4605 20.4165 53.6158 -66.8458 177.0687 -92.5396 146.9987 30.9133 -53.7139 -177.3156 66.5257 92.3978 -31.2039 -147.3626 163.8801 -21.2158 20.1689 -164.927 -168.5204 6.2997 169.4001 -5.194 -173.2356 1.3845 1.8063 -172.0287 171.3789 -3.4665 -0.8308 172.8993 69.7565 -70.9396 -64.105 155.1989 -166.7162 18.9648 -33.8992 151.7818 25.5736 -158.8463 163.7461 -20.6738 -54.3765 -167.794 67.6665 63.8778 -49.5396 -174.0791 -177.6675 68.915 -55.6245 55.1165 -66.8485 168.486 178.6934 56.7284 -67.9371 -62.9394 175.0956 50.4301 -54.42 -167.8511 67.692 63.807 -49.6242 -174.081 -177.7877 68.7811 -55.6757 54.6483 -67.3945 168.0818 178.0949 56.052 -68.4716 -63.425 174.5322 50.0085 62.1266 -115.9654 -113.1513 68.7566 -178.6619 1.0125 -0.5999 179.0745 178.3747 -0.7473 0.2967 -178.8252 0.4403 -179.8627 -179.2329 0.4641 0.1669 -179.6542 179.2862 -0.535 0.0173 179.8034 -179.6789 0.1071 -0.3237 179.8902 179.4977 -0.2884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 306 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= 23005 NPrTT= 118027 LenC2= 18691 LenP2D= 56504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.87D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00258 0.00416 0.00581 0.00583 0.00693 0.00902 0.00912 0.00951 0.01124 0.01437 0.01467 0.01633 0.01742 0.01794 0.01843 0.01900 0.01923 0.02073 0.02098 0.02100 0.02107 0.02107 0.02115 0.02121 0.02128 0.02321 0.02745 0.03242 0.03259 0.04055 0.04079 0.04282 0.04518 0.04896 0.04900 0.04975 0.05025 0.05104 0.05406 0.05472 0.05542 0.05650 0.05706 0.06192 0.06208 0.06245 0.06277 0.08709 0.08852 0.08877 0.08882 0.08953 0.08966 0.09003 0.09043 0.10903 0.10946 0.11594 0.11627 0.11633 0.11843 0.13242 0.13301 0.14874 0.15272 0.15910 0.15963 0.16000 0.16010 0.16153 0.16593 0.16694 0.16764 0.16889 0.21509 0.21991 0.22057 0.22705 0.22897 0.23136 0.23837 0.23856 0.24835 0.24866 0.24973 0.25199 0.25352 0.25938 0.26775 0.27437 0.27571 0.27618 0.28736 0.28855 0.30133 0.31368 0.31944 0.32043 0.32089 0.32108 0.32130 0.32149 0.32183 0.32274 0.32382 0.32488 0.32599 0.33141 0.33150 0.33162 0.33195 0.33212 0.33237 0.33242 0.33250 0.33585 0.34380 0.34706 0.34798 0.34865 0.34970 0.35271 0.37359 0.38058 0.38147 0.38226 0.39657 0.41611 0.41814 0.42099 0.42448 0.43480 0.44646 0.44730 0.45471 0.45790 0.45953 0.46134 0.47102 0.47751 0.48066 0.48430 0.51070 0.52839 0.58782 0.92459 RFO step: Lambda=-9.76230258D-08. 1 2 0.00095401 0.00000063 0.00000030 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.78739 2.78378 2.78793 2.78524 2.41870 2.78930 2.78712 2.60501 2.79025 2.78683 2.60173 2.59149 2.60134 2.60190 2.57713 2.60735 2.59769 2.63706 2.59131 1.93351 2.60871 1.93713 2.91148 2.09636 2.08046 2.91586 2.08023 2.09648 2.91275 2.09560 2.08067 2.91470 2.08067 2.09587 2.08303 2.10044 2.10073 2.08330 2.08290 2.10044 2.10091 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0.00003 0.00000 0.00000 -0.00007 -0.00002 -0.00009 -0.00015 -0.00010 -0.00018 -0.00010 -0.00005 -0.00012 -0.00007 -0.00011 -0.00016 0.00007 0.00004 -0.00002 0.00011 0.00008 0.00002 0.00050 0.00034 0.00035 0.00019 -0.00015 -0.00027 0.00000 -0.00011 0.00025 0.00042 0.00008 0.00026 -0.00009 -0.00005 0.00002 0.00007 -0.00008 -0.00003 -0.00025 -0.00020 0.00010 0.00013 0.00006 0.00008 -0.00002 -0.00004 -0.00006 -0.00008 2.78735 2.78376 2.78787 2.78523 2.41869 2.78934 2.78717 2.60504 2.79027 2.78687 2.60179 2.59153 2.60138 2.60192 2.57716 2.60729 2.59769 2.63689 2.59142 1.93350 2.60871 1.93711 2.91146 2.09638 2.08046 2.91581 2.08029 2.09650 2.91284 2.09559 2.08067 2.91476 2.08069 2.09584 2.08302 2.10044 2.10073 2.08328 2.08291 2.10044 2.10089 2.08336 2.82962 2.68055 2.68478 2.66446 2.06889 2.66682 2.07277 2.67369 2.06997 2.67377 2.07023 2.07033 1.92057 1.92292 2.00063 2.13434 2.14775 2.00215 2.13783 2.14316 2.01929 1.98547 1.98576 2.09044 2.01450 2.17824 2.06528 1.96402 2.25272 1.91381 1.90370 1.88877 1.90720 1.94703 1.90281 1.91018 1.89501 1.90863 1.94075 1.90858 1.90041 1.90914 1.90290 1.89161 1.90845 1.94740 1.90383 1.90966 1.89164 1.90486 1.94549 1.90827 1.90348 1.93900 1.83918 1.91487 1.93812 1.91814 1.91307 1.94163 1.91617 1.84024 1.91479 1.93708 1.91266 1.94111 1.83901 1.91531 1.93778 1.91663 1.91260 1.94162 1.91577 1.83950 1.91500 1.93785 1.91280 2.05273 2.05490 2.17555 2.05492 2.04820 2.18006 2.22021 2.03976 2.02321 2.08666 2.15866 2.03784 2.04325 2.15790 2.08189 2.10118 2.05978 2.12221 2.09845 2.11202 2.07216 2.09687 2.09153 2.09479 2.09765 2.09100 2.09448 2.09022 2.09792 2.09501 1.03215 3.13268 -1.09233 -1.03386 1.08902 -3.13523 1.02899 3.13017 -1.09527 -1.02801 1.09484 -3.12986 0.93219 -1.15570 3.05957 -2.24139 1.95390 -0.11401 -0.93042 -3.05178 1.15996 2.24344 0.12207 -1.94937 0.05708 -3.08515 -3.11920 0.02175 0.93735 -1.14879 3.06409 -2.19496 2.00209 -0.06822 -0.93639 -3.06114 1.15103 2.19589 0.07114 -1.99988 3.14066 -0.00179 0.00910 -3.13335 3.13521 -0.00569 -3.13975 0.00277 -3.13675 0.00391 -0.00901 3.12842 -3.13940 0.00150 0.00652 -3.13095 -3.11726 -0.02300 0.02619 3.12044 -3.11782 0.02008 0.02173 -3.12354 0.02465 -3.12333 -3.06061 0.07460 -0.96263 -3.00354 1.15993 1.12312 -0.91779 -3.03750 -3.05476 1.18752 -0.93220 0.96385 -1.15983 3.00708 3.05739 0.93372 -1.18256 -1.12656 3.03295 0.91667 -0.96260 -3.00440 1.16090 1.12011 -0.92169 -3.03958 -3.05542 1.18596 -0.93193 0.96173 -1.16157 3.00452 3.05373 0.93043 -1.18667 -1.12359 3.03630 0.91920 0.23376 -2.88916 -2.90116 0.25911 -3.13876 -0.00316 -0.01499 3.12060 3.13651 0.03139 0.01398 -3.09114 0.00478 -3.13886 -3.13059 0.00895 -0.00279 -3.13343 3.10316 -0.02749 0.00656 3.13881 -3.13298 -0.00073 -0.00754 -3.13981 3.12308 -0.00919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.003480 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488936e-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 R52 R53 R54 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 22 23 23 24 24 25 25 26 26 27 27 28 15 16 17 18 22 11 12 19 13 14 20 19 20 20 21 19 21 10 21 45 22 46 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 23 24 25 26 47 27 48 28 49 28 50 51 1.475 1.4731 1.4753 1.4739 1.2799 1.476 1.4749 1.3785 1.4765 1.4747 1.3768 1.3714 1.3766 1.3769 1.3638 1.3797 1.3746 1.3955 1.3713 1.0232 1.3805 1.0251 1.5407 1.1093 1.1009 1.543 1.1008 1.1094 1.5414 1.1089 1.101 1.5424 1.101 1.1091 1.1023 1.1115 1.1117 1.1024 1.1022 1.1115 1.1118 1.1025 1.4974 1.4185 1.4207 1.41 1.0948 1.4112 1.0968 1.4148 1.0954 1.4149 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 11 11 12 13 13 14 19 20 19 10 10 21 9 9 22 4 4 4 15 15 29 4 4 4 16 16 31 5 5 5 17 17 33 5 5 5 18 18 35 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 4 4 6 5 5 6 7 7 8 3 3 10 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 4 4 4 5 5 5 6 7 8 9 9 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 18 12 19 19 14 20 20 20 21 21 21 45 45 22 46 46 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 6 8 8 6 7 7 8 9 9 10 23 23 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 110.0404 110.1709 114.6228 122.2865 123.0652 114.7172 122.4888 122.7926 115.6965 113.7569 113.7732 119.779 115.418 124.803 118.324 112.5184 129.0936 109.6546 109.0723 108.2161 109.2721 111.5583 109.0266 109.4486 108.5723 109.3569 111.1984 109.3499 108.8876 109.3858 109.0321 108.3787 109.3455 111.5795 109.078 109.4149 108.3769 109.1472 111.4681 109.3404 109.0571 111.0961 105.3753 109.7158 111.0464 109.9015 109.6111 111.2475 109.7878 105.4384 109.7079 110.9887 109.5875 111.2207 105.3699 109.7405 111.0228 109.8115 109.5844 111.2474 109.766 105.4003 109.7173 111.0287 109.5963 117.6056 117.7445 124.6499 117.7334 117.3561 124.9104 127.2108 116.8717 115.917 119.561 123.6727 116.7652 117.0609 123.6475 119.2831 120.3915 118.0165 121.5911 120.2312 121.0139 118.7231 120.1397 119.8376 120.0226 120.1886 119.8038 120.0047 119.7595 120.2012 120.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 18 18 18 17 17 17 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 14 14 20 20 19 19 21 21 20 20 21 21 19 19 21 21 45 45 10 10 45 45 9 9 46 46 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 3 3 10 10 22 22 25 25 22 22 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 15 15 15 16 16 16 17 17 17 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 19 19 20 20 20 20 21 21 19 19 21 21 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 37 38 12 39 40 13 41 42 14 43 44 15 29 30 15 29 30 16 31 32 16 31 32 6 8 6 8 17 33 34 17 33 34 18 35 36 18 35 36 6 7 6 7 4 8 5 7 5 6 8 9 4 6 7 9 22 46 22 46 7 8 7 8 3 23 3 23 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 59.1344 179.4853 -62.5899 -59.2291 62.4001 -179.6318 58.9566 179.3438 -62.7533 -58.9036 62.7225 -179.3311 53.4163 -66.2082 175.3073 -128.3675 112.008 -6.4765 -53.3121 -174.8587 66.456 128.4873 6.9407 -111.7446 3.2429 -176.7918 -178.6921 1.2732 53.7009 -65.828 175.5553 -125.8791 114.592 -4.0247 -53.6497 -175.3844 65.9596 125.9288 4.1941 -114.4618 180.0204 -0.02 0.4743 -179.5661 179.634 -0.3288 -179.8696 0.1742 -179.7464 0.21 -0.5165 179.2393 -179.886 0.0767 0.3844 -179.3734 -178.6183 -1.2642 1.4652 178.8193 -178.6668 1.1169 1.2413 -178.9749 1.4415 -178.9325 -175.4088 4.2172 -55.159 -172.092 66.4569 64.343 -52.59 -174.0411 -175.0278 68.0391 -53.412 55.2233 -66.4524 172.2936 175.173 53.4973 -67.7567 -64.5491 173.7752 52.5211 -55.149 -172.1388 66.5196 64.1866 -52.8032 -174.1448 -175.0573 67.9529 -53.3887 55.1073 -66.5472 172.1554 174.9618 53.3074 -67.99 -64.3831 173.9624 52.665 13.365 -165.5558 -166.2441 14.8351 -179.8289 -0.166 -0.859 178.8039 179.6945 1.7743 0.7964 -177.1237 0.2794 -179.8409 -179.3712 0.5085 -0.1554 -179.5306 177.812 -1.5632 0.3697 179.8333 -179.5097 -0.0462 -0.4311 -179.8956 178.9428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.23769999999973 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2663104 0.1013881 0.0774289 -14.04335 -14.04079 -13.99874 -13.99541 -13.99519 -10.01272 -10.01106 -10.01092 -10.00828 -9.95155 -9.95075 -9.94784 -9.94609 -9.94271 -9.94042 -9.93803 -9.93557 -9.92506 -9.91772 -9.91728 -9.91669 -9.91635 -9.91549 -0.99326 -0.96091 -0.95666 -0.94733 -0.92075 -0.89082 -0.86120 -0.81135 -0.79928 -0.79905 -0.74927 -0.71815 -0.71375 -0.69876 -0.69298 -0.66958 -0.65646 -0.61481 -0.60986 -0.59703 -0.58700 -0.57668 -0.56257 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.7159 -2.3246 1.2399 2.7302 -146.7135 -163.8713 -170.4125 -0.9959 9.3164 8.2097 13.6190 -3.5389 -10.0801 -0.9959 9.3164 8.2097 250.4283 59.4607 -11.6997 -13.3170 -34.2231 -31.7659 -13.2494 -12.2595 -18.8128 6.4120 -12305.0322 -4724.5164 -646.1028 358.0936 227.1380 20.3292 234.0982 -26.4482 40.6980 -2556.3773 -2325.2606 -905.8918 -2.5434 15.4031 -18.9299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23769999999973 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2171426 0.0860892 0.0630019 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= 308 310 310 310 310 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 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 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= 23005 NPrTT= 118027 LenC2= 17718 LenP2D= 53198. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 326 RedAO= T EigKep= 1.01D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1306.52732705121 -1306.47593622665 0.051390824563 -1306.80791654037 -0.331980313721 -1306.83621847943 -0.028301939065 -1306.92857484597 -0.092356366536 -1306.93159630836 -0.003021462391 -1306.93203326087 -0.000436952514 -1306.93220200707 -0.000168746194 -1306.93221751282 -0.000015505751 -1306.93201361447 0.000203898346 -1306.93202357521 -0.000009960737 -1306.93201944836 0.000004126845 -1306.93202436828 -0.000004919914 -1306.93202451027 -0.000000141988 -1306.93202451532 -0.000000005051 -1306.93202451555 -0.000000000230 -1306.93202451558 -0.000000000034 -1306.93202451563 -0.000000000049 -1306.93202452 18 1.301176571371e+03 -8.313224665448e+03 3.072889203675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81660643e-01 -9.14587233e-01 4.87825410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004500984 -0.020235160 0.004195261 -0.020798006 0.003756850 0.002727556 -0.018234803 0.041719225 -0.056435815 -0.007649265 0.005141241 0.019839990 0.003137574 -0.006655315 0.019220586 0.002607747 0.001856761 -0.000632571 0.000087023 -0.002955291 -0.000947523 -0.000983960 0.004339040 0.000553931 -0.010366993 0.006308802 -0.020754289 0.008774269 -0.021048464 0.002137321 -0.007855677 0.000915121 -0.016629026 0.014020919 0.008138402 -0.008875844 0.007671270 0.014194217 -0.008829517 0.002494016 -0.007329571 -0.015450232 -0.004271721 -0.006843693 -0.003229343 0.007844667 -0.003451766 0.000805104 -0.003957765 0.007952676 0.000093141 -0.006651790 -0.004685094 -0.003861135 -0.004213795 0.016496176 -0.004949961 0.018947434 -0.001209590 -0.003839299 -0.010276449 -0.009575018 0.001945137 0.005619036 -0.030287808 0.061352279 -0.009228972 0.005017762 0.000874121 0.003243485 0.008288892 -0.002134946 -0.010151194 -0.006370568 0.002663480 0.008420781 0.006384955 -0.000349432 0.000933871 -0.009798612 0.000018438 0.009205287 -0.007489767 0.000444917 -0.000529123 0.000903994 0.005774809 0.008582789 0.001723639 0.004530368 -0.016054346 -0.010534617 -0.001346993 -0.003025001 0.000393013 0.004845494 -0.000218307 -0.003091935 0.005010327 -0.003313720 -0.010163546 -0.001250314 0.001330073 0.008651450 0.004289999 0.000536635 -0.000398069 0.005941934 -0.005745212 0.004848275 -0.002822150 -0.004766960 0.005015380 -0.000030973 0.001074623 0.006530619 0.001669993 0.003378478 0.007081619 0.000106214 0.007219899 0.003352681 0.000362485 0.006402647 0.001274902 0.002074905 0.005279943 -0.004632388 0.000594971 0.005094111 -0.005654290 -0.002238765 -0.003668245 -0.009806074 0.006489574 0.003596287 0.007997875 -0.003910242 -0.000598651 0.002676644 -0.000203837 0.005682186 0.006610814 -0.000001816 0.003673404 0.001692635 0.000123001 -0.000149734 -0.004906808 -0.000069530 0.003350251 -0.002140216 0.000108213 0.061352279 0.010778348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.97199659961 -1306.97201078256 -0.000014182954 -1306.97201058662 0.000000195937 -1306.97201086645 -0.000000279825 -1306.97201087664 -0.000000010191 -1306.97201088552 -0.000000008878 -1306.97201088583 -0.000000000314 -1306.97201088589 -0.000000000062 -1306.97201089 8 1.300928500028e+03 -8.096042771345e+03 2.964320438267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.300928500028D+03 PT21614S 2018-02-26T16:53:55.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85942 0.94560 0.88042 0.99623 1.12293 1.31609 0.16950 0.34458 0.45676 1.13234 0.85942 0.94552 0.88000 1.12637 0.98597 1.32317 0.35157 0.15919 0.46188 1.13245 0.85922 0.97429 0.83599 1.22547 1.05163 1.13266 0.38946 0.29647 0.28288 1.15929 0.83095 0.82639 0.74736 0.95414 0.94095 1.15061 0.06772 0.06053 0.38491 1.15927 0.83098 0.82549 0.74231 0.94666 0.95742 1.14663 0.06665 0.07407 0.37791 1.15962 0.83045 0.87008 0.74218 0.99141 1.00010 0.96878 0.11025 0.13276 0.33922 1.15964 0.83044 0.87296 0.74536 0.91219 1.09575 0.94715 -0.01607 0.30038 0.28255 1.15963 0.83045 0.87083 0.73538 1.09555 0.90930 0.95484 0.31334 -0.02626 0.30962 1.15933 0.83094 0.83964 0.76624 0.86415 0.98102 1.19530 0.08569 0.14693 0.42702 1.15936 0.83095 0.84172 0.73906 0.87651 1.12906 1.03462 0.15287 0.36733 0.21561 1.17430 0.81420 0.73279 0.63554 0.89686 0.83639 0.90616 0.16575 0.10452 0.12114 1.17430 0.81410 0.73078 0.65091 0.80967 0.93792 0.88963 0.11236 0.14911 0.11327 1.17430 0.81420 0.73241 0.63678 0.93153 0.81058 0.89781 0.14633 0.12312 0.12065 1.17430 0.81420 0.73260 0.63454 0.84458 0.88843 0.90661 0.10200 0.16104 0.12672 1.17438 0.81417 0.74900 0.58114 0.76274 0.94484 0.89385 0.07676 0.20569 0.10979 1.17438 0.81417 0.74866 0.58033 0.85824 0.83408 0.91041 0.13685 0.14243 0.11603 1.17438 0.81418 0.74912 0.58184 0.84278 0.84718 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0.49983 0.23716 0.50171 0.24941 0.50905 0.26260 0.51395 0.26408 0.51564 0.27577 0.51533 0.27492 0.51429 0.26441 0.51396 0.26402 0.51547 0.27431 0.51580 0.27744 0.51416 0.26505 0.48250 0.18865 0.48912 0.18527 0.51562 0.22670 0.51662 0.24578 0.51811 0.24489 0.51889 0.24719 0.51818 0.24585 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 O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223859 -0.225430 -0.180517 -0.122847 -0.127384 -0.144842 -0.130347 -0.152682 -0.296258 -0.347085 -0.387651 -0.382040 -0.387693 -0.385011 -0.312360 -0.315588 -0.313734 -0.312642 0.137180 0.111138 0.042068 0.089148 0.291071 -0.390544 -0.344783 -0.222218 -0.222856 -0.231389 0.228853 0.250967 0.231806 0.232248 0.227035 0.263009 0.248877 0.228353 0.221974 0.208589 0.209750 0.221300 0.222019 0.210219 0.206754 0.220789 0.328844 0.325607 0.257680 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5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85934 0.95072 0.90123 0.94409 1.10708 1.34785 0.15427 0.36010 0.48756 1.13243 0.85934 0.95061 0.90104 1.09371 0.95452 1.35075 0.34249 0.17028 0.49018 1.13252 0.85921 0.96956 0.87010 1.29234 1.02918 1.05428 0.46941 0.23931 0.40291 1.15912 0.83116 0.81542 0.69478 0.95731 0.94782 1.18909 0.07105 0.06418 0.41962 1.15913 0.83116 0.81584 0.69579 0.95071 0.95547 1.18704 0.06885 0.06752 0.41642 1.15958 0.83049 0.86740 0.73354 1.02329 0.98409 0.97278 0.17049 0.10060 0.34912 1.15961 0.83046 0.87113 0.73752 0.89803 1.10522 0.96866 -0.05961 0.30805 0.33750 1.15957 0.83052 0.86527 0.74039 1.07816 0.91703 0.98530 0.30999 0.00284 0.36744 1.15907 0.83121 0.82657 0.70738 0.87765 1.01750 1.22193 0.06197 0.13960 0.44426 1.15913 0.83111 0.82887 0.72491 0.88248 1.02005 1.19997 0.10117 0.13992 0.45805 1.17428 0.81421 0.73348 0.62217 0.87438 0.86193 0.91472 0.14789 0.08256 0.13848 1.17428 0.81420 0.73356 0.61896 0.80416 0.92448 0.92072 0.10734 0.11309 0.14905 1.17428 0.81421 0.73337 0.62444 0.95610 0.77293 0.92229 0.13461 0.08704 0.14931 1.17428 0.81421 0.73343 0.62211 0.81960 0.90983 0.92129 0.06566 0.15632 0.15092 1.17441 0.81418 0.74607 0.60251 0.75705 0.90483 0.92363 0.08009 0.15565 0.14218 1.17441 0.81418 0.74586 0.60277 0.84060 0.83076 0.91417 0.12521 0.11315 0.13700 1.17442 0.81418 0.74618 0.60197 0.78266 0.87959 0.92281 0.08456 0.14759 0.14661 1.17442 0.81418 0.74600 0.60133 0.93384 0.72703 0.92418 0.16925 0.06127 0.14717 1.17439 0.81433 0.78108 0.20664 0.88363 0.86898 0.78900 0.15466 -0.03991 0.19112 1.17439 0.81432 0.78045 0.21979 0.87078 0.88048 0.79110 -0.01623 0.14631 0.19195 1.17434 0.81431 0.78028 0.19297 0.88150 0.87446 0.80550 0.03509 0.15747 0.18985 1.17446 0.81407 0.78724 0.22271 0.89808 0.84693 0.76785 0.06941 0.05404 0.18093 1.17436 0.81393 0.75433 0.46020 0.89525 0.91017 0.80149 -0.06437 -0.20520 0.18263 1.17440 0.81403 0.75537 0.56605 0.91091 0.94222 0.75269 0.02969 0.18814 0.21495 1.17438 0.81405 0.75119 0.55633 0.92693 0.90345 0.78167 0.12569 0.08095 0.23367 1.17442 0.81415 0.75640 0.52512 0.92778 0.91055 0.76680 0.07246 0.03827 0.23344 1.17441 0.81414 0.75550 0.52228 0.90754 0.92528 0.77204 -0.01674 0.15389 0.22732 1.17444 0.81417 0.75869 0.52374 0.93437 0.90279 0.75923 0.13786 0.00754 0.21487 0.51139 0.26555 0.50482 0.23413 0.50723 0.24868 0.51140 0.26459 0.51154 0.26621 0.50415 0.22418 0.50561 0.23740 0.51151 0.26519 0.51505 0.26379 0.51219 0.29047 0.51205 0.29103 0.51506 0.26428 0.51502 0.26320 0.51221 0.28993 0.51226 0.29227 0.51515 0.26506 0.47115 0.16521 0.47559 0.16697 0.50940 0.21398 0.51801 0.26992 0.51527 0.25167 0.51566 0.25494 0.51532 0.25161 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 O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.244683 -0.245351 -0.318813 -0.149549 -0.147926 -0.191370 -0.156565 -0.256516 -0.287128 -0.345657 -0.364100 -0.359857 -0.368582 -0.367663 -0.300616 -0.298109 -0.300555 -0.298662 0.176076 0.146670 0.094234 0.184285 0.277218 -0.348452 -0.348294 -0.219380 -0.235659 -0.227698 0.223051 0.261050 0.244090 0.224018 0.222253 0.271662 0.256992 0.223302 0.221154 0.197342 0.196916 0.220659 0.221782 0.197866 0.195468 0.219791 0.363642 0.357444 0.276618 0.212064 0.233059 0.229407 0.233074 0.00000 2.46684730e-01 -1.31715516e+00 2.45632865e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6270 -3.3479 0.0062 3.4061 -148.7243 -177.8126 -166.0459 -2.0837 3.3039 3.7126 15.4700 -13.6183 -1.8517 -2.0837 3.3039 3.7126 283.9694 63.3321 -15.0164 -28.9047 -87.4569 0.2167 -15.3050 -3.4105 -19.9226 18.3000 -14509.1717 -6687.9322 -437.0553 156.1525 158.1948 -688.5605 271.8640 -142.9766 113.6850 -3328.4433 -2682.9695 -1063.0937 101.1935 13.4213 -199.8880 0 -1306.9720109 7.77E-9 2.0E-5 11.5015652,-10.1249044,-1.3766608,-1.5491726,2.45636,2.760201 C01 [X(C18H23N7O3)] 0.2466847 -1.3171552 0.0024563 @ -0.000009190 0.000009133 -0.000013901 0.000024270 0.000008501 0.000001434 -0.000019125 -0.000022754 0.000002763 0.000001688 -0.000009158 0.000013078 -0.000003374 0.000022360 -0.000050166 0.000002424 0.000011591 0.000009867 0.000000304 0.000000452 0.000002188 -0.000020266 -0.000017730 -0.000008737 0.000150460 0.000023751 0.000027670 -0.000080684 0.000057599 -0.000034902 -0.000016606 -0.000005870 -0.000015070 0.000011991 0.000000656 -0.000007781 0.000004819 0.000003029 -0.000002132 0.000002203 -0.000022079 -0.000008497 0.000020859 -0.000015718 -0.000005242 -0.000006669 -0.000004162 -0.000000999 -0.000020447 -0.000000400 0.000019582 -0.000006789 -0.000001805 0.000007068 0.000020437 -0.000003285 -0.000000376 -0.000003667 0.000005566 0.000007474 -0.000012171 -0.000049960 -0.000000260 -0.000000492 -0.000015198 0.000024642 -0.000021472 0.000049218 0.000003172 0.000030279 0.000002045 0.000022948 0.000011710 -0.000046814 -0.000001381 -0.000020347 0.000008843 0.000005335 0.000023019 -0.000006040 0.000005706 -0.000013647 -0.000017879 -0.000011054 -0.000004428 0.000003512 -0.000009008 0.000001572 -0.000004273 -0.000004733 0.000025961 0.000011307 0.000000509 -0.000000544 0.000006504 -0.000009424 -0.000002901 -0.000003379 0.000003405 -0.000000920 0.000002478 0.000007438 -0.000004948 -0.000005690 -0.000006038 0.000001600 0.000011143 0.000009886 -0.000005120 0.000006288 -0.000010468 -0.000001957 -0.000001466 -0.000002575 0.000002320 -0.000002528 -0.000000805 -0.000006805 0.000008220 -0.000009788 -0.000003403 0.000001952 0.000007292 -0.000006971 -0.000002177 0.000005332 -0.000004696 -0.000001074 0.000000918 0.000000317 0.000009830 0.000001403 -0.000031704 0.000006435 0.000001285 0.000012910 -0.000014129 0.000017450 -0.000003229 0.000001515 0.000003144 -0.000018100 0.000002602 -0.000010771 -0.000000661 -0.000002737 0.000001620 0.000001511 0.000004086 0.000003581 0.000000678 -0.000002307 0.000007916 362.23769999999973 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264677 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H23N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23769999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22153.inp" -scrdir="/scratch/" chk=000264677-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 000264677 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000077 0.102110 0.024269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.014231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2523.8217924581 326 764 326 102 102 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 C18H23N7O3 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 0 362.23769999999973 AuxInfo=1/0/N:28,26,27,24,25,11,12,13,14,15,16,17,18,23,22,21,19,20,8,7,6,10,9,4,5,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(17,18)(19,20)(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:51OOO1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4;s4;s5;s5;s1s11;s1s12;s2s13;s2s14;s4s6s8;s5s6s7;s7s8s9;s3s10;s22;s23;s23;s24;s25;s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2171426 0.0860892 0.0630019 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= 23005 NPrTT= 118027 LenC2= 17718 LenP2D= 53198. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 326 RedAO= T EigKep= 1.01D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1306.54939484366 -1306.38072566799 0.168669175665 -1306.82718583658 -0.446460168580 -1306.84367272256 -0.016486885987 -1306.95750896340 -0.113836240836 -1306.96967396610 -0.012165002701 -1306.97137879167 -0.001704825571 -1306.97162838595 -0.000249594283 -1306.97166024949 -0.000031863540 -1306.97196552515 -0.000305275654 -1306.97197080505 -0.000005279901 -1306.97196719153 0.000003613519 -1306.97197274808 -0.000005556549 -1306.97197303267 -0.000000284595 -1306.97197304773 -0.000000015060 -1306.97197304801 -0.000000000283 -1306.97197304807 -0.000000000060 -1306.97197304807 0.000000000003 -1306.97197305 18 1.300928697218e+03 -8.096043366189e+03 2.964320903465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 8.37D+02 1.70D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.41D+02 2.51D+00. 153 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.10D-01 9.31D-02. 153 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 5.05D-04 1.59D-03. 111 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 8.08D-08 1.98D-05. 16 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.06D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.29D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 741 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.461 -7.801 303.210 -14.065 -13.551 140.879 671.262 -6.731 574.115 -38.664 -43.670 231.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8080.800S 2018-02-26T17:27:47.000+01:00 -18.77068 -18.76621 -18.73728 -14.07102 -14.06741 -14.04009 -14.03656 -13.99776 -13.99246 -13.99052 -10.01394 -10.01222 -10.00882 -10.00805 -9.95313 -9.95196 -9.94884 -9.94717 -9.94211 -9.93855 -9.93618 -9.93349 -9.93147 -9.92547 -9.92080 -9.92021 -9.91725 -9.91451 -0.98471 -0.95253 -0.94421 -0.93926 -0.91841 -0.89415 -0.86535 -0.81942 -0.80607 -0.79188 -0.76621 -0.71674 -0.71204 -0.69783 -0.68761 -0.67888 -0.66383 -0.61943 -0.60983 -0.60536 -0.59700 -0.58106 -0.56515 -0.55943 -0.54398 -0.51769 -0.51207 -0.50344 -0.49127 -0.47753 -0.46328 -0.45767 -0.43680 -0.43592 -0.43536 -0.43066 -0.42699 -0.42188 -0.41927 -0.41414 -0.41049 -0.40732 -0.40386 -0.39756 -0.38990 -0.38526 -0.37692 -0.37163 -0.36651 -0.36071 -0.35803 -0.34495 -0.33533 -0.33003 -0.32888 -0.32508 -0.32402 -0.32237 -0.31706 -0.31479 -0.31124 -0.27326 -0.26983 -0.26610 -0.24042 -0.23583 -0.22698 -0.22515 -0.21973 -0.21432 -0.21202 -0.19488 -0.19109 -0.18330 -0.07944 -0.04976 -0.03807 -0.03419 0.01080 0.04020 0.04099 0.04610 0.07441 0.07588 0.08260 0.08630 0.08933 0.09362 0.09569 0.09922 0.10214 0.10534 0.10833 0.11248 0.11469 0.12123 0.12395 0.12712 0.13019 0.13337 0.14204 0.14458 0.15209 0.15346 0.15965 0.16095 0.16504 0.16707 0.16884 0.17394 0.17803 0.18141 0.18267 0.18520 0.19237 0.19809 0.20100 0.20263 0.20489 0.20630 0.20994 0.21566 0.21868 0.22656 0.23307 0.23627 0.24557 0.25349 0.25958 0.26349 0.27064 0.27338 0.27857 0.27942 0.28569 0.28611 0.28856 0.29796 0.29893 0.30405 0.31002 0.31431 0.31787 0.32186 0.32445 0.33022 0.33572 0.34217 0.34543 0.34797 0.35581 0.35675 0.35827 0.36121 0.37012 0.37189 0.37267 0.37995 0.38450 0.38658 0.38708 0.39055 0.39480 0.40140 0.40759 0.41350 0.41730 0.41895 0.43074 0.43344 0.44660 0.45305 0.45811 0.46176 0.46380 0.47081 0.47361 0.48738 0.49481 0.50170 0.51369 0.52265 0.52544 0.54807 0.55301 0.56139 0.58140 0.58639 0.60389 0.61673 0.62877 0.63547 0.63884 0.65053 0.65488 0.66420 0.69006 0.69898 0.70914 0.71345 0.72001 0.73159 0.74551 0.75814 0.77040 0.77276 0.79056 0.80316 0.82500 0.84485 0.85025 0.86116 0.86394 0.87189 0.87995 0.88243 0.89020 0.89566 0.90274 0.90734 0.91348 0.91616 0.92536 0.93134 0.95238 0.96015 0.96443 0.98178 0.99069 1.00310 1.00399 1.02930 1.04466 1.05173 1.06402 1.07757 1.09431 1.09770 1.10796 1.11400 1.11603 1.11944 1.12412 1.12507 1.13668 1.15466 1.15735 1.16559 1.20101 1.21182 1.22093 1.23811 1.26669 1.28789 1.30092 1.30420 1.31131 1.32166 1.36720 1.39996 1.43858 1.46873 1.47323 1.47642 1.49704 1.52772 1.55571 1.68026 1.68623 1.69922 22.26936 22.38821 22.45065 22.45596 22.47396 22.48505 22.48926 22.53338 22.54228 22.54307 22.57975 22.58859 22.59830 22.63303 22.64768 22.65269 22.66863 22.76427 31.42815 31.48310 31.50264 31.50514 31.52255 31.57150 31.58779 41.50835 41.51289 41.55959 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 O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.244724 -0.245348 -0.318834 -0.149722 -0.147767 -0.191533 -0.156629 -0.256521 -0.287283 -0.345637 -0.363921 -0.359705 -0.368475 -0.367849 -0.300673 -0.298048 -0.300655 -0.298500 0.176076 0.146653 0.094504 0.184383 0.277342 -0.348431 -0.348499 -0.219409 -0.235643 -0.227693 0.223000 0.261058 0.244066 0.223984 0.222225 0.271611 0.257005 0.223317 0.221152 0.197352 0.196888 0.220640 0.221802 0.197873 0.195428 0.219775 0.363677 0.357399 0.276628 0.212107 0.233067 0.229410 0.233077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N N N N C C C C C C C C C C C C C C C C C C -0.244724 -0.245348 -0.318834 -0.149722 -0.147767 -0.191533 -0.156629 -0.256521 0.076394 0.011762 0.120138 0.108344 0.125361 0.112474 0.117832 0.119479 0.119021 0.116702 0.176076 0.146653 0.094504 0.184383 0.277342 -0.071803 -0.136391 0.013658 -0.006233 0.005384 0.00000 -1.00126029e-01 1.33444170e+00 -6.52557967e-02 4.29460666e+02 -7.80115586e+00 3.03209993e+02 -1.40650351e+01 -1.35506135e+01 1.40878969e+02 -6.8298 -1.8419 -0.0007 0.0003 0.0005 3.4305 14.4800 21.6293 28.6368 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 14.1267 21.5543 28.5079 30.6443 45.5304 49.1367 59.1192 75.1532 86.3841 110.1431 131.3569 162.6178 175.8619 184.6315 189.5967 198.6605 222.0515 249.2374 262.3161 271.0065 281.4660 299.4332 315.1804 340.7141 394.1710 399.1187 399.7882 405.3628 428.0482 448.1510 458.2176 468.4916 497.5655 520.4906 529.6681 574.6932 579.8282 592.7196 606.2354 615.0065 621.8272 666.3158 671.6848 686.6183 692.9837 694.2399 698.9551 772.1545 782.3536 786.8031 791.3729 803.6466 833.4886 835.1845 851.9603 853.5683 893.6230 900.7435 904.0766 914.7421 932.7749 983.2860 983.4962 989.3921 1005.6351 1006.9886 1013.7665 1016.9494 1023.6479 1049.4180 1049.9615 1055.2108 1069.3386 1070.3558 1075.6886 1089.0327 1093.5575 1119.6146 1133.3353 1173.5496 1183.8511 1185.5748 1189.7527 1191.3235 1193.2135 1208.3362 1240.6918 1252.9085 1259.8297 1269.5738 1270.6888 1274.0464 1284.8679 1292.9560 1319.2064 1323.1309 1324.2809 1324.7819 1341.1212 1342.8710 1352.4916 1353.7426 1364.3725 1366.1205 1385.8774 1423.3067 1435.4510 1446.3501 1446.7659 1448.2630 1450.3133 1450.8104 1453.3549 1455.1829 1456.5942 1459.7856 1465.9882 1488.5107 1520.7622 1544.1443 1560.2573 1597.1898 1608.6526 1615.2224 2950.9920 2952.6907 2955.7254 2956.7815 2974.6642 2977.3518 2978.1267 2981.8074 3083.5241 3084.0871 3086.8957 3087.4355 3096.2893 3097.6387 3098.1125 3098.3574 3119.0592 3132.7703 3145.7139 3158.6740 3170.3402 3495.2397 3545.2132 3.9057 5.6252 5.3436 5.1383 4.0959 4.9652 3.6816 6.6377 4.1950 5.5965 5.8254 5.7328 3.9808 6.1881 5.0084 9.0204 2.6255 4.0942 3.2029 2.7975 6.1616 3.2402 3.5553 6.5441 1.9631 2.8400 2.0941 4.6765 3.8707 3.5633 3.0620 3.1695 4.8614 4.3383 5.1505 1.8436 2.0798 1.2279 2.0272 6.0543 2.1195 6.4944 6.2531 4.2402 7.5613 6.0085 1.7076 10.9829 4.8777 2.1893 4.3945 3.9420 1.6868 1.6873 1.2682 5.5792 8.4759 2.5522 2.6633 3.3393 1.4296 2.9926 1.4084 5.7197 2.8815 1.3391 2.2973 2.3190 2.5303 2.4259 2.3965 2.4202 3.0268 3.2478 2.2037 2.2543 2.0453 2.2490 2.3589 1.0631 2.4912 1.6158 1.1190 1.1730 1.3172 2.8009 1.4476 1.6829 1.6704 1.7936 1.3087 1.6718 2.1713 2.5834 1.5135 1.2684 1.6128 1.2764 1.2589 1.2442 1.4940 1.4404 1.2644 1.2604 8.6467 3.4977 2.6243 1.0939 1.1497 1.1594 1.2868 1.0996 1.0957 1.6517 1.1926 1.3499 3.5964 2.6654 4.6976 3.7503 7.2349 6.1389 6.7692 6.7998 1.0681 1.0682 1.0680 1.0682 1.0668 1.0667 1.0670 1.0669 1.0961 1.0961 1.0981 1.0977 1.0946 1.0935 1.0950 1.0945 1.0871 1.0872 1.0922 1.0958 1.1006 1.0795 1.0789 0.0005 0.0015 0.0026 0.0028 0.0050 0.0071 0.0076 0.0221 0.0184 0.0400 0.0592 0.0893 0.0725 0.1243 0.1061 0.2097 0.0763 0.1498 0.1299 0.1211 0.2876 0.1712 0.2081 0.4476 0.1797 0.2665 0.1972 0.4527 0.4179 0.4216 0.3788 0.4099 0.7091 0.6925 0.8513 0.3587 0.4120 0.2542 0.4390 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