Gaussian 09 GINC-KIMIK2030 CBGUSER 000214833 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:17,20,21,11,13,18,19,7,14,9,10,6,15,12,16,4,8,5,3,1,2/CRV:2.3,3.3,6.3,7.3,13.3,14.3,15.3,17.3/rA:44NNNCCCCC3CCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s3s5;s1;s2;s7;s8;s9s11;s10s12;s12;s3s15;s3;s15;s16;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10491.inp" -scrdir="/scratch/" chk=000214833.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 000214833 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 6 9 5 6 10 8 16 17 5 7 22 8 23 24 25 11 26 27 12 13 28 29 14 30 31 13 32 33 14 15 34 35 36 37 16 18 19 38 39 40 20 41 21 42 21 43 44 1.5019 1.4969 1.4891 1.5184 1.5096 1.4912 1.4069 1.4063 1.4654 1.5596 1.5325 1.1231 1.4928 1.1196 1.1165 1.1104 1.5408 1.1074 1.1031 1.3949 1.5445 1.1104 1.1103 1.5461 1.1172 1.1088 1.5382 1.1058 1.1068 1.4823 1.433 1.1044 1.1093 1.1066 1.108 1.4415 1.4084 1.4114 1.1055 1.1061 1.1043 1.3829 1.0871 1.3821 1.084 1.4212 1.0875 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 8 8 16 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 24 4 4 4 11 11 26 3 3 5 1 1 1 13 13 28 2 2 2 14 14 30 7 7 7 13 13 32 8 8 14 9 9 9 11 11 34 10 10 10 12 12 36 12 12 16 3 3 15 3 3 3 38 38 39 15 15 20 16 16 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 6 10 10 16 17 17 5 7 22 7 22 22 4 8 23 8 23 23 2 24 25 24 25 25 11 26 27 26 27 27 5 12 12 13 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 36 37 36 37 37 16 18 18 15 19 19 38 39 40 39 40 40 20 41 41 21 42 42 21 43 43 20 44 44 105.8691 110.9334 117.27 107.2113 116.3843 113.1572 108.2339 126.6785 125.0558 102.2804 107.1518 112.3868 117.9442 108.4634 108.5826 105.2751 112.9711 105.1698 110.0193 111.3121 111.8414 105.7208 107.4484 114.2019 106.7213 113.4461 108.8859 108.3217 110.2335 110.6067 109.9134 110.4789 107.2911 126.7979 109.2096 123.974 106.7237 113.7068 108.563 110.5455 110.0021 107.2765 116.2765 105.2686 109.2392 108.6831 110.401 106.4156 111.825 109.7014 109.6719 109.5513 109.8036 106.1257 120.1344 108.0346 131.7138 112.6076 109.5454 108.6313 110.1408 109.0759 106.6499 107.4782 110.2693 110.8933 111.4381 110.6037 106.2003 106.6802 134.2633 119.0565 107.8401 130.5419 121.6177 110.7927 110.6277 111.1619 108.1672 108.2878 107.6838 118.9256 119.6185 121.4559 117.412 120.7912 121.7968 121.3443 120.188 118.4678 121.6439 119.9216 118.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 16 16 17 17 8 8 17 17 8 8 8 16 16 16 1 1 1 7 7 7 22 22 22 1 1 1 5 5 5 22 22 22 2 2 4 4 23 23 4 4 4 26 26 26 27 27 27 3 3 5 5 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 15 15 15 8 8 14 14 12 12 18 18 12 12 16 16 3 3 15 15 15 15 41 41 16 16 42 42 18 18 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 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 21 21 21 21 5 7 22 5 7 22 2 24 25 2 24 25 13 28 29 13 28 29 4 8 23 4 8 23 1 24 25 1 24 25 14 30 31 14 30 31 5 12 5 12 15 19 15 19 38 39 40 38 39 40 2 8 23 2 8 23 2 8 23 11 26 27 11 26 27 11 26 27 3 12 3 12 3 12 13 32 33 13 32 33 13 32 33 14 15 14 15 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 16 18 16 18 3 19 3 19 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 37.4224 162.1091 -78.694 165.6468 -69.6664 49.5305 -31.506 -145.1959 93.9229 -155.868 90.4422 -30.4391 64.0896 -58.0621 -177.3774 -174.1374 63.711 -55.6044 10.7882 130.8676 -106.8837 -117.035 3.0445 125.2932 12.143 126.3361 -113.751 141.8218 -103.9851 15.9278 36.251 -84.0867 161.9881 -88.5984 151.0638 37.1387 178.0778 -0.3992 -3.8995 177.6235 0.2226 -179.5812 -177.8402 2.356 114.0589 -125.9878 -6.3997 -68.2355 51.7179 171.306 -29.3006 -151.3115 84.1352 -146.5016 91.4875 -33.0659 89.6207 -32.3902 -156.9435 61.6211 -58.673 -177.164 176.1839 55.8899 -62.6012 -59.9979 179.708 61.217 156.5773 -25.157 -86.1009 92.1648 38.1467 -143.5875 -53.9965 -175.7527 68.0595 66.497 -55.2593 -171.447 -175.2902 62.9535 -53.2343 -176.0938 0.4159 5.3767 -178.1136 -54.1523 -177.0832 66.778 69.9687 -52.9622 -169.101 -171.7407 65.3284 -50.8104 -53.5721 -175.2248 67.432 64.9164 -56.7363 -174.0795 -178.7209 59.6265 -57.7168 51.2757 173.8728 -69.3999 173.1184 -64.2846 52.4428 -70.7046 51.8924 168.6198 32.7669 153.6869 -88.4191 -142.7854 -21.8654 96.0286 -0.2714 179.6537 175.6839 -4.391 0.0289 179.8538 -179.9098 -0.0849 -179.8638 0.1175 0.0542 -179.9645 179.8434 -0.1274 0.0627 -179.9081 -0.0055 -179.9859 -179.9865 0.0332 -0.0123 179.9761 179.9582 -0.0535 -0.0165 179.995 179.9642 -0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13424 LenP2D= 43219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00194 0.00465 0.00483 0.00525 0.00723 0.00763 0.01247 0.01280 0.01312 0.01544 0.01723 0.01760 0.01957 0.02025 0.02069 0.02136 0.02138 0.02149 0.02204 0.02320 0.02785 0.02845 0.03274 0.03635 0.03986 0.04057 0.04227 0.04422 0.04587 0.04829 0.05009 0.05197 0.05443 0.05575 0.05961 0.06017 0.06272 0.06487 0.06727 0.06881 0.07138 0.07247 0.07444 0.07760 0.07956 0.08099 0.08273 0.08429 0.08505 0.08612 0.08763 0.08974 0.09540 0.10303 0.11212 0.12061 0.12528 0.14581 0.15592 0.15882 0.15971 0.16000 0.16001 0.16002 0.16090 0.16138 0.17049 0.18673 0.19282 0.20266 0.21969 0.22061 0.22365 0.22647 0.24437 0.24743 0.24989 0.25113 0.25727 0.26892 0.27413 0.27633 0.27987 0.29130 0.29601 0.30081 0.31131 0.31261 0.31585 0.31719 0.31886 0.32088 0.32415 0.32572 0.32640 0.32699 0.32757 0.32829 0.32882 0.32909 0.32954 0.32976 0.33004 0.33053 0.33102 0.33209 0.33278 0.33742 0.33889 0.34811 0.34999 0.35128 0.35289 0.35350 0.36065 0.36295 0.38182 0.41272 0.41442 0.42255 0.43388 0.44216 0.45082 0.47259 0.48949 RFO step: Lambda=-3.31043989D-08. 1 2 0.00084656 0.00000055 0.00000035 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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2.66378 2.07150 2.66680 2.07058 2.69491 2.07098 2.07106 1.82846 1.98342 2.04663 1.89737 2.06868 2.01885 1.88788 2.22964 2.16486 1.77546 1.91514 1.93086 2.06256 1.88009 1.89600 1.79514 1.94292 1.90976 1.98434 1.88920 1.93646 1.79790 1.93354 1.94985 1.94528 1.95264 1.88494 1.91221 1.89946 1.92922 1.91642 1.91585 1.89049 2.19269 1.91272 2.17775 1.90245 1.94652 1.90314 1.90851 1.92665 1.87664 1.98620 1.90229 1.87482 1.88658 1.93653 1.87421 1.94645 1.92123 1.90178 1.92339 1.90492 1.86403 2.11048 1.87355 2.29319 1.93583 1.91383 1.89387 1.92462 1.91320 1.88143 1.86329 1.91942 1.91703 1.93850 1.96246 1.86368 1.86490 2.34227 2.07596 1.88560 2.26460 2.13296 1.94987 1.92177 1.91926 1.89213 1.89089 1.88850 2.07802 2.10374 2.10142 2.05232 2.12625 2.10460 2.11304 2.09011 2.08004 2.11406 2.08526 2.08387 0.74957 2.94742 -1.24402 3.00512 -1.08022 1.01152 -0.71956 -2.80162 1.37914 -2.93678 1.26435 -0.83808 1.05505 -1.05390 -3.12371 -3.08866 1.08558 -0.98424 0.05599 2.18719 -1.94927 -2.29679 -0.16559 1.98114 0.39550 2.46939 -1.70129 2.77333 -1.43597 0.67654 0.81460 -1.29229 2.96543 -1.48554 2.69076 0.66529 3.13223 -0.01611 -0.05149 3.08336 0.01170 -3.13671 -3.08970 0.04507 1.92419 -2.25547 -0.17607 -1.26570 0.83782 2.91722 -0.47980 -2.58278 1.54028 -2.57686 1.60334 -0.55678 1.55116 -0.55182 -2.71195 0.98040 -1.11520 3.09387 3.00350 0.90790 -1.16622 -1.13249 3.05510 0.98098 2.81875 -0.31511 -1.44683 1.70249 0.68740 -2.44646 -0.93454 -3.07506 1.16943 1.15066 -0.98985 -3.02855 -3.05608 1.08659 -0.95210 -3.02321 0.01388 0.11171 -3.13438 -0.95811 -3.08793 1.14437 1.17396 -0.95587 -3.00674 -3.04803 1.10533 -0.94555 -0.94999 -3.05469 1.18230 1.16569 -0.93901 -2.98522 -3.06678 1.11170 -0.93450 0.93010 3.05361 -1.16087 3.06938 -1.09029 0.97840 -1.17203 0.95149 3.02018 0.51017 2.60262 -1.59326 -2.49831 -0.40586 1.68144 -0.00647 -3.13565 3.01555 -0.11362 -0.00326 -3.13866 3.12816 -0.00724 3.13232 -0.01355 0.00431 -3.14156 -3.12840 0.01684 0.00553 -3.13241 -0.00005 3.13885 -3.13738 0.00152 -0.00108 -3.14061 3.13691 -0.00262 -0.00164 3.13790 -3.14055 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.004687 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092077e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 6 9 5 6 10 8 16 17 5 7 22 8 23 24 25 11 26 27 12 13 28 29 14 30 31 13 32 33 14 15 34 35 36 37 16 18 19 38 39 40 20 41 21 42 21 43 44 1.4847 1.4705 1.4723 1.5116 1.4837 1.4776 1.4141 1.4034 1.4628 1.567 1.5364 1.1243 1.5059 1.1119 1.1069 1.1319 1.5515 1.108 1.106 1.3975 1.5446 1.123 1.1063 1.5621 1.1066 1.106 1.5487 1.1064 1.11 1.5072 1.4463 1.1068 1.1067 1.1076 1.1097 1.443 1.4193 1.4121 1.1072 1.1054 1.1005 1.4096 1.0962 1.4112 1.0957 1.4261 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 6 8 8 16 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 24 4 4 4 11 11 26 3 3 5 1 1 1 13 13 28 2 2 2 14 14 30 7 7 7 13 13 32 8 8 14 9 9 9 11 11 34 10 10 10 12 12 36 12 12 16 3 3 15 3 3 3 38 38 39 15 15 20 16 16 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 6 10 10 16 17 17 5 7 22 7 22 22 4 8 23 8 23 23 2 24 25 24 25 25 11 26 27 26 27 27 5 12 12 13 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 36 37 36 37 37 16 18 18 15 19 19 38 39 40 39 40 40 20 41 41 21 42 42 21 43 43 20 44 44 104.7487 113.6399 117.2588 108.7054 118.5226 115.6677 108.1663 127.7508 124.0322 101.7238 109.7366 110.6256 118.1768 107.7185 108.6335 102.8516 111.3236 109.4171 113.6917 108.2347 110.9645 103.0139 110.7841 111.7073 111.4589 111.8825 108.0009 109.5608 108.8377 110.5274 109.8025 109.7744 108.3155 125.629 109.5912 124.779 109.0014 111.5273 109.0418 109.3494 110.3892 107.5249 113.8086 108.9901 107.4164 108.0933 110.9513 107.3857 111.5209 110.0807 108.9646 110.2018 109.1418 106.8028 120.9177 107.3469 131.3981 110.9152 109.6551 108.5105 110.2732 109.6169 107.7973 106.7629 109.9669 109.8474 111.0666 112.4366 106.7798 106.8503 134.2041 118.9419 108.0379 129.7498 122.2111 111.7161 110.1125 109.9655 108.4114 108.3365 108.2071 119.0625 120.5376 120.3994 117.5897 121.8266 120.5834 121.0686 119.7514 119.1799 121.1251 119.4748 119.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 16 16 17 17 8 8 17 17 8 8 8 16 16 16 1 1 1 7 7 7 22 22 22 1 1 1 5 5 5 22 22 22 2 2 4 4 23 23 4 4 4 26 26 26 27 27 27 3 3 5 5 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 15 15 15 8 8 14 14 12 12 18 18 12 12 16 16 3 3 15 15 15 15 41 41 16 16 42 42 18 18 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 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 21 21 21 5 7 22 5 7 22 2 24 25 2 24 25 13 28 29 13 28 29 4 8 23 4 8 23 1 24 25 1 24 25 14 30 31 14 30 31 5 12 5 12 15 19 15 19 38 39 40 38 39 40 2 8 23 2 8 23 2 8 23 11 26 27 11 26 27 11 26 27 3 12 3 12 3 12 13 32 33 13 32 33 13 32 33 14 15 14 15 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 9 34 35 9 34 35 9 34 35 10 36 37 10 36 37 16 18 16 18 3 19 3 19 20 41 20 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 42.9715 168.9021 -71.2473 172.1863 -61.883 57.9676 -41.2505 -160.5474 78.9971 -168.2698 72.4332 -48.0222 60.4435 -60.3893 -178.9822 -176.9993 62.1679 -56.425 3.213 125.3188 -111.6673 -131.5751 -9.4693 113.5447 22.6729 141.5008 -97.4542 158.8962 -82.2759 38.7691 46.6572 -74.0622 169.8889 -85.1126 154.168 38.1192 179.4117 -0.8997 -3.1211 176.5675 0.6447 -179.748 -176.9389 2.6685 110.4182 -129.0585 -9.9113 -72.486 48.0372 167.1845 -27.5101 -148.0018 88.2228 -147.6705 91.8378 -31.9377 88.8482 -31.6435 -155.4189 56.1687 -63.9038 177.2612 172.0865 52.014 -66.8209 -64.8904 175.0372 56.2022 161.5688 -18.074 -82.8344 97.5228 39.4457 -140.1971 -53.5467 -176.1887 66.9986 65.9346 -56.7074 -173.5201 -175.0934 62.2647 -54.5481 -173.2705 0.7838 6.4213 -179.5243 -54.9024 -176.9339 65.5597 67.2552 -54.7763 -172.2827 -174.6456 63.3229 -54.1835 -54.419 -175.0062 67.7552 66.8016 -53.7856 -171.0242 -175.7017 63.7111 -53.5274 53.2999 174.9699 -66.5035 175.8724 -62.4576 56.069 -67.1415 54.5286 173.0552 29.2149 149.096 -91.3158 -143.211 -23.3299 96.2584 -0.3751 -179.6519 172.8212 -6.4556 -0.1686 -179.8117 179.239 -0.4042 179.4522 -0.7902 0.2432 -179.9992 -179.2527 0.9611 0.306 -179.4801 -0.006 179.8419 -179.7639 0.084 -0.0575 -179.9392 179.7315 -0.1502 -0.0913 179.7905 -179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 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7.451808 4.265625 8.183747 4.696800 8.475215 2.986144 9.100585 3.287971 2.190234 3.467595 5.892089 1.096190 3.979132 2.180027 3.462256 5.794674 6.330837 7.335579 6.088912 8.074174 7.147912 7.802001 8.882663 4.768896 5.311999 9.344869 8.127133 9.870379 9.701090 2.774103 3.657244 6.324054 6.159550 6.569707 0.000000 7.547305 6.681912 2.891160 6.132732 5.486071 7.733594 6.167926 4.218682 8.549204 6.716659 7.395415 4.514694 8.639025 6.000104 3.499064 2.196945 2.926245 3.978652 1.095701 3.464783 2.183023 5.965881 5.574951 8.721462 7.876271 6.520925 5.281436 8.513331 9.539873 6.542185 7.798880 7.730639 7.283053 9.491184 9.010069 6.334772 6.568646 2.911959 2.582089 4.012632 5.074749 0.000000 9.078270 7.655823 5.282034 7.958527 7.181121 8.618375 8.712407 5.699329 10.033921 6.883725 9.782421 4.787231 10.696588 5.576181 3.433674 3.898257 6.357793 2.172852 3.452846 1.095917 2.181430 7.395708 7.764193 9.526165 8.292920 9.318694 8.121842 9.660940 10.866902 6.783586 7.644788 10.475221 9.388282 11.462111 11.295385 5.188217 5.994097 6.594220 6.316938 7.297530 2.508168 4.355698 0.000000 9.206382 8.051201 4.697634 7.867060 7.152738 9.100933 8.202552 5.681504 10.181882 7.663590 9.340142 5.343799 10.505447 6.594643 3.930831 3.412957 5.247811 3.452467 2.171335 2.183858 1.095954 7.461393 7.472993 10.084253 9.002637 8.698496 7.384312 9.951183 11.136897 7.476014 8.630750 9.805009 9.039550 11.302222 11.009097 6.548392 7.111724 5.287703 4.950223 6.318666 4.355020 2.507989 2.498389 0.000000 0.6267539 0.1990846 0.1670977 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= 247 248 249 249 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13375 LenP2D= 42958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.430921033138 -862.507380690855 -0.076459657717 -862.702022485743 -0.194641794888 -862.707155158137 -0.005132672394 -862.769122570500 -0.061967412363 -862.770097776611 -0.000975206111 -862.770209426390 -0.000111649779 -862.770243279239 -0.000033852849 -862.770245003590 -0.000001724351 -862.770247929550 -0.000002925960 -862.770248464067 -0.000000534517 -862.770248389905 0.000000074162 -862.770248509860 -0.000000119955 -862.770248513701 -0.000000003841 -862.770248513903 -0.000000000202 -862.770248514031 -0.000000000128 -862.770248514016 0.000000000015 -862.770248514 17 8.586365463219e+02 -5.440080452478e+03 2.000888840838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01553226e-01 5.05821463e-01 -2.52092430e-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 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 -0.012967887 -0.006218611 -0.011039867 0.004369504 0.000080517 -0.022698314 0.000723016 0.003549709 0.004392744 0.010173661 -0.005033895 0.010459552 0.002870473 0.003803665 0.010203126 0.011216382 0.005297353 0.021393965 -0.004682729 0.002448549 0.000329317 -0.008759621 -0.005284973 -0.000041727 0.006356369 -0.000918467 0.015750058 -0.003626691 -0.008071445 0.015930301 0.000675009 0.006251449 -0.001271330 0.000770837 0.006362077 0.003120746 0.008409495 -0.000903160 -0.000726117 0.001738512 -0.006233825 -0.007221863 0.004833852 0.006993899 0.004979234 0.003713396 -0.000691946 0.000457638 -0.002210653 0.001461480 0.000680465 0.010414511 -0.010657482 -0.001194541 0.020356721 0.002655238 0.009561730 -0.014575495 0.007715973 -0.001325174 -0.017540817 -0.003511304 -0.008658458 0.000814487 -0.001883902 0.001293581 0.000056308 0.005105480 -0.008265307 -0.000615300 -0.001134513 -0.008178772 -0.004229895 -0.000572898 -0.005835588 -0.000055395 -0.003098654 -0.000046273 -0.001578928 0.002187938 -0.001828901 -0.005582732 -0.000969873 -0.003242587 -0.001294520 0.001696273 -0.000467035 -0.000646702 -0.001263487 -0.007409760 0.002657761 0.003233339 0.001340014 0.000751848 0.000870628 -0.000365383 -0.001672282 -0.001040883 -0.001259958 0.000776333 0.000670236 -0.002295903 -0.001606026 -0.001768603 -0.000569891 0.000259487 -0.001284196 0.001043570 0.003044720 -0.002609835 -0.001331083 0.000534399 0.001347985 0.000114949 -0.000474415 -0.000476622 -0.000322322 -0.002185252 -0.001563136 -0.002516059 -0.001392223 -0.005202239 -0.003560157 -0.001437519 0.007402482 0.003343027 -0.004601787 -0.001930393 -0.002941841 -0.003780211 0.003190075 0.000220194 0.022698314 0.006152866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.780255226745 -862.780270139349 -0.000014912604 -862.780270109186 0.000000030163 -862.780270177962 -0.000000068776 -862.780270186049 -0.000000008087 -862.780270188535 -0.000000002487 -862.780270188589 -0.000000000054 -862.780270188566 0.000000000023 -862.780270189 8 8.583342660315e+02 -5.421525625460e+03 1.991745753237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -14.039696 -13.986339 -13.982926 -9.939980 -9.937402 -9.936491 -9.926854 -9.924365 -9.923661 -9.919168 -9.916460 -9.896085 -9.895353 -9.894697 -9.892491 -9.892399 -9.892296 -9.891200 -9.891065 -9.887486 -9.885972 -0.897023 -0.879437 -0.807402 -0.757994 -0.732535 -0.717202 -0.705996 -0.676371 -0.663644 -0.660359 -0.627384 -0.616434 -0.579542 -0.559130 -0.550863 -0.540215 -0.518567 -0.514566 -0.496382 -0.478171 -0.459055 -0.443042 -0.440589 -0.421108 -0.413101 -0.410014 -0.405283 -0.394999 -0.392897 -0.386940 -0.379901 -0.376701 -0.365552 -0.360736 -0.357752 -0.348725 -0.347052 -0.341987 -0.337296 -0.332028 -0.322120 -0.311659 -0.303437 -0.300818 -0.294212 -0.284658 -0.282925 -0.280792 -0.272851 -0.268997 -0.230324 -0.188209 -0.166937 -0.164161 -0.151587 -0.034734 -0.003123 0.033305 0.064783 0.070097 0.077869 0.079422 0.091496 0.098204 0.101537 0.105447 0.110654 0.119483 0.121913 0.126359 0.130388 0.133174 0.134461 0.140014 0.143582 0.148870 0.150436 0.154312 0.159313 0.164775 0.168324 0.172108 0.178745 0.180813 0.186288 0.189768 0.197733 0.198715 0.200796 0.205595 0.214287 0.215053 0.220804 0.226934 0.231266 0.235726 0.240211 0.247800 0.250577 0.259251 0.262945 0.270369 0.279291 0.287156 0.289892 0.296160 0.304517 0.306505 0.309968 0.311832 0.316180 0.330115 0.335354 0.342684 0.345726 0.349085 0.356805 0.364366 0.367147 0.375941 0.376961 0.382092 0.388380 0.395198 0.396358 0.398881 0.404992 0.410119 0.414517 0.422431 0.427567 0.435102 0.447515 0.449977 0.458876 0.462407 0.470354 0.477670 0.489274 0.497514 0.503935 0.514549 0.518962 0.522788 0.534441 0.549359 0.564763 0.585736 0.596478 0.600955 0.617624 0.628949 0.635313 0.641044 0.651199 0.663905 0.677665 0.698393 0.718845 0.736588 0.750912 0.779324 0.800597 0.822491 0.832366 0.849696 0.855517 0.861938 0.894627 0.899852 0.918536 0.932439 0.942868 0.950649 0.963546 0.978516 0.983465 0.987854 1.000647 1.005089 1.013087 1.016226 1.049407 1.053994 1.073280 1.082058 1.093016 1.108726 1.113887 1.122844 1.137669 1.143246 1.154226 1.172942 1.180200 1.185021 1.195575 1.200235 1.215426 1.224288 1.251850 1.257135 1.280935 1.314170 1.340534 1.354251 1.379692 1.426388 1.446258 1.471239 1.492483 1.567555 1.606976 1.708812 22.344332 22.485038 22.514047 22.544210 22.558247 22.587165 22.589703 22.596108 22.607590 22.653098 22.659640 22.675950 22.691219 22.693701 22.700321 22.715715 22.781284 22.839819 31.552214 31.578054 31.584339 22.045432 22.047263 22.048285 15.958495 15.957272 15.957647 15.957443 15.953792 15.953075 15.958496 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15939 0.83080 0.83048 0.78421 0.95875 0.89873 1.16289 0.10983 0.07082 0.31407 1.15934 0.83090 0.82503 0.75302 0.94072 0.88823 1.19437 0.10512 0.07607 0.34512 1.15913 0.83105 0.81624 0.73476 0.98604 1.00200 1.10662 0.14082 0.13765 0.32356 1.17440 0.81394 0.73302 0.55955 0.81308 0.86420 0.90270 -0.02371 0.02782 0.15422 1.17434 0.81393 0.72600 0.63498 0.88006 0.79665 0.92542 0.07598 0.03241 0.17436 1.17439 0.81416 0.74161 0.63878 0.84513 0.85207 0.89892 0.11361 0.10841 0.16356 1.17427 0.81416 0.72309 0.63789 0.89328 0.87368 0.90032 0.14429 0.12901 0.16621 1.17431 0.81391 0.74943 0.37239 0.89835 0.83091 0.85409 -0.06795 0.00187 0.14386 1.17433 0.81423 0.73197 0.63375 0.86440 0.90518 0.86114 0.11885 0.11541 0.17470 1.17434 0.81423 0.73270 0.63817 0.85692 0.85750 0.91080 0.12079 0.15111 0.20625 1.17430 0.81424 0.72209 0.63149 0.86364 0.89528 0.89321 0.08593 0.18311 0.16134 1.17424 0.81387 0.73641 0.43772 0.88859 0.88944 0.85180 -0.09640 -0.01020 0.15458 1.17429 0.81423 0.72465 0.61984 0.88295 0.84943 0.92520 0.14888 0.04608 0.19206 1.17425 0.81418 0.71969 0.66237 0.89789 0.88375 0.89739 0.18192 0.16472 0.14967 1.17429 0.81381 0.74802 0.46042 0.91654 0.87914 0.83374 -0.05847 -0.08423 0.14533 1.17430 0.81386 0.75688 0.32882 0.84099 0.92081 0.83879 -0.01609 -0.00358 0.16067 1.17421 0.81439 0.73235 0.71955 0.95703 0.83961 0.90427 0.20601 0.13245 0.18097 1.17436 0.81403 0.74836 0.55881 0.90022 0.90837 0.80734 0.07475 0.20981 0.23456 1.17432 0.81410 0.74494 0.53743 0.89938 0.90764 0.82676 0.03463 0.18855 0.24130 1.17440 0.81416 0.75127 0.52511 0.91460 0.88326 0.80986 0.12963 0.02867 0.22315 1.17440 0.81416 0.75180 0.53726 0.91005 0.89118 0.80190 0.10382 0.06361 0.18807 0.51116 0.27318 0.51588 0.26215 0.51829 0.24733 0.51129 0.32571 0.51123 0.28342 0.51681 0.27099 0.51030 0.31568 0.51627 0.26892 0.51513 0.24818 0.51656 0.27201 0.51514 0.26792 0.51295 0.29073 0.51363 0.29386 0.51209 0.27860 0.51125 0.27325 0.51232 0.27337 0.51076 0.25790 0.51047 0.25262 0.51270 0.24209 0.51642 0.25263 0.51639 0.25072 0.51664 0.26597 0.51649 0.26567 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 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 -0.119970 -0.117920 -0.237871 -0.019218 -0.234120 -0.350634 -0.456199 0.228829 -0.393969 -0.462818 -0.424634 0.159937 -0.377619 -0.545814 0.171410 0.184547 -0.660837 -0.430615 -0.369039 -0.254121 -0.236272 0.215660 0.221978 0.234381 0.163009 0.205351 0.212202 0.174022 0.214814 0.236691 0.211434 0.216940 0.196319 0.192508 0.209307 0.215493 0.214310 0.231344 0.236910 0.245205 0.230955 0.232889 0.217391 0.217836 0.00000 6.79186372e-01 5.40420290e-01 -1.73874026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7263 1.3736 -0.4419 2.2500 -126.2099 -114.2302 -127.6351 0.1690 -5.1289 7.8813 -3.5182 8.4616 -4.9434 0.1690 -5.1289 7.8813 -14.8324 -12.1092 9.4710 -14.8500 5.7462 -27.8930 -5.1898 4.2180 6.8200 -7.4105 -6374.6312 -1857.6699 -617.5848 -61.2699 97.2489 -40.1799 -22.5090 42.1755 -29.4678 -1350.9519 -1243.6157 -425.7824 36.9401 7.9950 20.1949 0 -862.7802702 8.654E-9 1.917E-5 -2.6156949,6.2909683,-3.6752734,0.1256422,-3.8132397,5.8595507 C01 [X(C18H23N3)] 0.6791864 0.5404203 -0.173874 @ -0.000021716 0.000029040 0.000014221 -0.000012385 0.000010491 -0.000049676 -0.000026877 -0.000027152 0.000047965 -0.000035274 -0.000065044 -0.000001728 0.000103494 -0.000019364 0.000021932 -0.000009229 -0.000017758 -0.000022335 0.000003105 0.000044304 0.000008685 -0.000051463 0.000044001 -0.000042891 -0.000002943 -0.000012486 0.000001294 0.000015946 0.000006520 0.000022660 0.000008505 -0.000021266 -0.000013726 0.000043384 0.000013739 -0.000005300 0.000005809 0.000011019 0.000005932 -0.000022654 -0.000003302 0.000003433 -0.000014909 0.000005634 0.000026925 0.000026840 -0.000005527 -0.000009818 0.000016571 0.000011391 -0.000023784 -0.000016809 -0.000000028 -0.000004532 -0.000020908 0.000003823 -0.000012075 0.000008346 -0.000023625 -0.000005236 0.000015084 0.000021111 0.000015761 0.000004862 0.000002840 0.000006903 -0.000020828 0.000008942 -0.000006826 0.000011074 -0.000004297 0.000008016 -0.000002853 -0.000005470 0.000036218 0.000001365 -0.000015360 -0.000010062 0.000006738 0.000012044 -0.000012374 -0.000006787 -0.000006414 -0.000000293 -0.000002457 -0.000002287 -0.000002168 -0.000000435 0.000000640 0.000002561 0.000001888 -0.000003183 0.000014809 -0.000000960 0.000004950 -0.000006491 -0.000004358 0.000000468 -0.000006086 -0.000001629 -0.000004254 -0.000010277 0.000000206 -0.000001535 -0.000009680 -0.000002927 0.000000375 0.000004470 0.000006413 -0.000005631 0.000011182 -0.000002560 0.000001047 -0.000007942 0.000003114 0.000007854 0.000000959 -0.000000716 0.000002653 -0.000004198 0.000004926 -0.000005846 0.000008197 0.000005164 0.000005260 0.000001512 -0.000006003 0.000004926 0.000006606 -0.000005149 -0.000003243 -0.000002743 258.21269999999987 AuxInfo=1/0/N:17,20,21,11,13,18,19,7,14,9,10,6,15,12,16,4,8,5,3,1,2/CRV:2.3,3.3,6.3,7.3,13.3,14.3,15.3,17.3/rA:44NNNCCCCC3CCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s3s5;s1;s2;s7;s8;s9s11;s10s12;s12;s3s15;s3;s15;s16;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000214833 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:17,20,21,11,13,18,19,7,14,9,10,6,15,12,16,4,8,5,3,1,2/CRV:2.3,3.3,6.3,7.3,13.3,14.3,15.3,17.3/rA:44NNNCCCCC3CCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s3s5;s1;s2;s7;s8;s9s11;s10s12;s12;s3s15;s3;s15;s16;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26181.inp" -scrdir="/scratch/" chk=000214833-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 000214833 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 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 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 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 (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| 0.000275 0.000065 0.085059 0.026112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.821554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.6653490300 256 596 256 76 76 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 44 44 44 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 0 258.21269999999987 AuxInfo=1/0/N:17,20,21,11,13,18,19,7,14,9,10,6,15,12,16,4,8,5,3,1,2/CRV:2.3,3.3,6.3,7.3,13.3,14.3,15.3,17.3/rA:44NNNCCCCC3CCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s3s5;s1;s2;s7;s8;s9s11;s10s12;s12;s3s15;s3;s15;s16;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312201 0.000000 4.745550 3.829458 0.000000 1.484732 2.407042 3.424266 0.000000 2.367539 1.511568 2.597716 1.566955 0.000000 1.470458 1.483718 4.877798 2.340576 2.434082 0.000000 2.470969 3.780062 3.824975 1.536414 2.662616 3.715373 0.000000 3.678906 2.491559 1.414079 2.572784 1.505859 3.556446 3.500161 0.000000 1.472311 3.694964 5.886833 2.474921 3.741962 2.512590 2.966590 4.910080 0.000000 3.662388 1.477639 4.112448 3.637933 2.569303 2.506814 5.071374 2.775659 4.916563 0.000000 2.890489 4.817116 5.218366 2.522677 3.982685 4.290388 1.551498 4.837327 2.547959 6.121117 0.000000 4.415590 2.892234 2.297377 3.522528 2.573227 3.892128 4.673710 1.397518 5.556482 2.463719 5.840982 0.000000 2.456501 4.738091 6.188115 2.937863 4.361764 3.830149 2.562889 5.505390 1.544609 6.089579 1.548674 6.395978 0.000000 4.301270 2.546954 3.724285 3.892227 3.034744 3.327540 5.312140 2.527732 5.379710 1.562059 6.304857 1.507250 6.517397 0.000000 5.712425 4.301695 2.303474 4.626354 3.751568 5.316058 5.523213 2.291318 6.790221 3.808629 6.706453 1.446303 7.483088 2.691974 0.000000 5.851494 4.718267 1.403383 4.556489 3.739876 5.781679 5.073410 2.281783 6.938318 4.601904 6.352993 2.320371 7.347473 3.804134 1.443039 0.000000 5.123427 4.616191 1.462807 3.780885 3.188235 5.585826 3.604814 2.583068 6.196036 5.202180 5.029042 3.718878 6.153228 5.071878 3.714461 2.531226 0.000000 6.977953 5.499923 3.635129 5.950550 5.123638 6.454482 6.874876 3.696767 7.985588 4.749755 7.976816 2.639823 8.747707 3.436583 1.419311 2.465577 4.963378 0.000000 7.171548 6.118541 2.549117 5.811303 5.079766 7.180385 6.111342 3.667248 8.201684 5.972130 7.342836 3.672795 8.479192 5.111683 2.499775 1.412127 3.128038 2.882998 0.000000 8.103421 6.721933 4.186965 6.943286 6.152015 7.717092 7.660521 4.656628 9.093236 6.065728 8.775308 3.851657 9.707934 4.818021 2.438282 2.802549 5.274198 1.409626 2.470988 0.000000 8.186538 6.981481 3.769262 6.884553 6.134015 8.028039 7.333228 4.644994 9.187723 6.578595 8.496888 4.249652 9.589170 5.504159 2.835079 2.414863 4.524443 2.468907 1.411226 1.426064 0.000000 2.155147 2.880453 3.449525 1.124341 2.189032 2.693130 2.174534 2.618251 2.743639 3.783994 2.789844 3.233843 3.331691 3.604102 4.232779 4.318503 4.058128 5.436019 5.541770 6.434346 6.478515 0.000000 2.836659 2.153753 2.827523 2.186788 1.111904 3.117467 2.737429 2.168429 4.219550 3.250305 4.183850 3.394331 4.581028 3.951360 4.404108 4.122118 2.958135 5.800155 5.342352 6.706312 6.515611 3.068187 0.000000 2.131327 2.151331 5.845247 3.310226 3.324563 1.106882 4.532923 4.519459 2.899235 2.976654 4.989627 4.814127 4.236631 4.064029 6.257827 6.763783 6.494899 7.353896 8.169453 8.650243 9.005028 3.762553 3.788664 0.000000 2.162108 2.175896 5.145312 2.780444 3.042543 1.131915 4.223101 3.803056 2.747546 2.678782 4.613155 3.804742 4.196986 3.035091 5.178528 5.841206 6.038038 6.162013 7.222765 7.468415 7.924558 2.659037 3.943593 1.811295 0.000000 2.739023 3.916005 4.172990 2.165109 2.857106 3.978059 1.108039 3.895351 3.382561 5.296202 2.190822 5.184899 2.857016 5.799771 6.068617 5.532584 3.710272 7.469066 6.551808 8.241121 7.845617 3.088521 2.500730 4.614249 4.721191 0.000000 3.435252 4.343321 3.290403 2.185262 2.991991 4.516324 1.105952 3.364981 3.957611 5.467070 2.188904 4.559352 3.516460 5.472621 5.136199 4.466044 2.887471 6.451124 5.334250 7.067009 6.590001 2.488854 3.056045 5.429950 4.915593 1.794733 0.000000 2.154592 4.045989 5.976336 2.772423 4.094562 2.840357 3.400405 4.998413 1.123007 5.050928 2.851114 5.435408 2.190072 5.211826 6.594253 6.859744 6.446535 7.672901 8.092648 8.780435 8.964628 2.563619 4.788299 3.379683 2.612367 4.085533 4.203353 0.000000 2.110526 4.104968 6.801682 3.418457 4.470776 2.752085 3.958984 5.728621 1.106266 5.257914 3.509959 6.293882 2.190955 5.902385 7.607684 7.852176 7.137368 8.773162 9.158183 9.948223 10.118306 3.745305 4.881189 2.703219 3.009346 4.189288 4.998033 1.798099 0.000000 4.426826 2.114767 4.108801 4.294577 2.940536 3.399242 5.585745 2.978374 5.785912 1.106626 6.795312 2.733316 6.844028 2.176774 3.854939 4.544916 5.125963 4.753466 5.830668 5.972982 6.428047 4.575473 3.315996 3.746630 3.745773 5.656513 5.895280 6.028662 6.124165 0.000000 3.981207 2.094032 5.206571 4.310506 3.469915 2.586625 5.788513 3.846877 5.073242 1.106000 6.671053 3.441717 6.401635 2.213320 4.756912 5.660637 6.282192 5.546723 7.021376 6.910592 7.544954 4.434196 4.120612 2.695348 2.617481 5.998317 6.312099 5.185624 5.197430 1.783054 0.000000 3.883418 5.770763 5.808261 3.487095 4.826492 5.320917 2.193184 5.634177 3.508500 7.107101 1.106412 6.729257 2.192249 7.309225 7.489130 6.965837 5.360391 8.767572 7.825331 9.456072 9.037620 3.807362 4.845582 5.963749 5.705824 2.509680 2.543986 3.863200 4.352841 7.707296 7.695034 0.000000 3.335274 5.138426 5.277089 2.810463 4.321651 4.560172 2.181402 4.919950 2.842080 6.286062 1.109975 5.741381 2.181232 6.211079 6.504027 6.231886 5.260383 7.665785 7.169265 8.434775 8.215548 2.613660 4.746807 5.364417 4.616223 3.097841 2.478969 2.691024 3.860218 7.049933 6.831559 1.779387 0.000000 3.415297 5.717194 7.143428 3.927785 5.404643 4.672323 3.521837 6.479800 2.181950 7.009786 2.193459 7.290508 1.106809 7.357044 8.346895 8.242184 7.113467 9.555307 9.336071 10.504697 10.406475 4.126042 5.678244 5.001776 4.873719 3.875305 4.354602 2.484866 2.547907 7.826800 7.243463 2.552428 2.487221 0.000000 2.733588 4.902728 6.514791 3.367756 4.563338 4.100594 2.857819 5.856751 2.167014 6.337098 2.184934 6.862398 1.106681 6.985203 7.988568 7.777254 6.328230 9.314839 8.913284 10.273234 10.095384 4.036883 4.533865 4.317013 4.704691 2.707353 3.870411 3.093826 2.471361 6.973627 6.632992 2.501403 3.094184 1.788447 0.000000 5.368488 3.485752 4.409446 4.995776 4.052227 4.290668 6.398838 3.393309 6.431302 2.201896 7.407016 2.167645 7.610703 1.107581 2.894108 4.197896 5.809067 3.205015 5.357569 4.591974 5.495754 4.685224 4.878386 4.890313 3.943653 6.863071 6.507781 6.227145 6.890752 2.472391 2.579501 8.407593 7.283150 8.434224 8.071482 0.000000 4.110712 2.876895 4.303279 3.828881 3.412321 3.146981 5.288667 3.092289 4.934391 2.201923 6.037138 2.186303 6.159966 1.109687 3.287490 4.399630 5.621001 3.919837 5.682404 5.295727 6.034419 3.308708 4.459636 3.915239 2.498946 5.921773 5.515857 4.570186 5.437712 3.094311 2.514659 7.092798 5.803470 6.879812 6.759670 1.779829 0.000000 5.439142 5.315896 2.136385 4.013096 3.828254 6.085194 3.538999 3.257044 6.302812 5.981942 4.756892 4.323543 6.070352 5.704767 4.203510 2.958874 1.107170 5.363388 3.297259 5.540708 4.673913 4.134443 3.715810 7.051325 6.445673 3.805048 2.576292 6.461664 7.320281 6.042823 7.040353 4.951053 4.864001 6.928049 6.337439 6.483101 6.093184 0.000000 6.097487 5.360316 2.115153 4.816865 4.035705 6.469007 4.639765 3.335731 7.233560 5.797200 6.074573 4.312548 7.184562 5.689057 4.074877 2.779180 1.105436 5.173078 2.999828 5.276408 4.365207 5.127451 3.662670 7.321908 6.959431 4.605813 3.931182 7.521963 8.139070 5.526065 6.890567 6.333188 6.342561 8.160226 7.281052 6.286249 6.368698 1.794692 0.000000 4.508195 4.187642 2.109566 3.318702 2.758684 5.095759 3.006614 2.711985 5.613461 5.017230 4.500729 4.045471 5.496571 5.200086 4.387687 3.413775 1.100501 5.732023 4.182432 6.204871 5.558893 3.883881 2.222706 5.908907 5.719684 2.841815 2.523107 6.036606 6.489684 4.950625 6.039217 4.802625 4.947922 6.507469 5.518700 6.033269 5.734863 1.789851 1.786983 0.000000 7.223174 5.658495 4.493673 6.365767 5.559359 6.512785 7.451808 4.265626 8.183747 4.696800 8.475215 2.986145 9.100586 3.287972 2.190234 3.467595 5.892090 1.096190 3.979132 2.180027 3.462256 5.794675 6.330837 7.335579 6.088913 8.074175 7.147913 7.802001 8.882663 4.768897 5.312000 9.344869 8.127133 9.870380 9.701090 2.774104 3.657245 6.324054 6.159550 6.569707 0.000000 7.547304 6.681913 2.891160 6.132732 5.486070 7.733594 6.167926 4.218682 8.549203 6.716659 7.395415 4.514694 8.639025 6.000104 3.499065 2.196945 2.926245 3.978652 1.095700 3.464783 2.183023 5.965881 5.574951 8.721462 7.876271 6.520924 5.281435 8.513330 9.539874 6.542185 7.798881 7.730638 7.283052 9.491184 9.010069 6.334771 6.568646 2.911959 2.582089 4.012632 5.074749 0.000000 9.078269 7.655823 5.282034 7.958528 7.181121 8.618375 8.712407 5.699329 10.033921 6.883724 9.782421 4.787231 10.696589 5.576181 3.433674 3.898257 6.357793 2.172852 3.452846 1.095916 2.181429 7.395708 7.764193 9.526165 8.292920 9.318694 8.121842 9.660940 10.866902 6.783586 7.644788 10.475221 9.388283 11.462111 11.295385 5.188217 5.994097 6.594220 6.316937 7.297530 2.508168 4.355698 0.000000 9.206381 8.051201 4.697634 7.867060 7.152738 9.100933 8.202552 5.681504 10.181882 7.663589 9.340141 5.343799 10.505448 6.594643 3.930831 3.412957 5.247811 3.452467 2.171335 2.183858 1.095954 7.461393 7.472993 10.084253 9.002637 8.698495 7.384312 9.951182 11.136897 7.476014 8.630750 9.805009 9.039551 11.302222 11.009096 6.548392 7.111725 5.287702 4.950222 6.318666 4.355020 2.507989 2.498389 0.000000 C18H23N3 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 0 258.21269999999987 AuxInfo=1/0/N:17,20,21,11,13,18,19,7,14,9,10,6,15,12,16,4,8,5,3,1,2/CRV:2.3,3.3,6.3,7.3,13.3,14.3,15.3,17.3/rA:44NNNCCCCC3CCCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s3s5;s1;s2;s7;s8;s9s11;s10s12;s12;s3s15;s3;s15;s16;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6267539 0.1990846 0.1670977 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= 14878 NPrTT= 75201 LenC2= 13375 LenP2D= 42958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.455755118402 -862.530361961085 -0.074606842683 -862.714809474260 -0.184447513175 -862.718166206094 -0.003356731834 -862.778881257395 -0.060715051301 -862.779968263334 -0.001087005940 -862.780082650486 -0.000114387152 -862.780123311546 -0.000040661059 -862.780125661051 -0.000002349506 -862.780309319777 -0.000183658726 -862.780310041025 -0.000000721247 -862.780309930312 0.000000110713 -862.780310098758 -0.000000168446 -862.780310105316 -0.000000006558 -862.780310105724 -0.000000000408 -862.780310105793 -0.000000000069 -862.780310105859 -0.000000000065 -862.780310106 17 8.583340600832e+02 -5.421525255860e+03 1.991745536641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589894. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.80D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.13D+02 1.90D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.95D-01 5.82D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.15D-04 7.25D-04. 71 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.74D-12 6.64D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.13D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.772 -8.722 209.353 -18.099 -13.788 142.189 465.556 -15.402 385.745 -62.434 -49.754 266.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4921.500S 2017-11-24T20:45:12.000+01:00 -14.03969 -13.98634 -13.98296 -9.93998 -9.93741 -9.93650 -9.92685 -9.92437 -9.92366 -9.91917 -9.91646 -9.89609 -9.89535 -9.89470 -9.89249 -9.89240 -9.89229 -9.89120 -9.89107 -9.88748 -9.88598 -0.89702 -0.87944 -0.80741 -0.75799 -0.73254 -0.71720 -0.70600 -0.67637 -0.66364 -0.66036 -0.62739 -0.61644 -0.57954 -0.55913 -0.55086 -0.54022 -0.51857 -0.51457 -0.49638 -0.47817 -0.45906 -0.44305 -0.44059 -0.42111 -0.41310 -0.41002 -0.40529 -0.39500 -0.39290 -0.38694 -0.37990 -0.37670 -0.36555 -0.36074 -0.35775 -0.34873 -0.34705 -0.34199 -0.33730 -0.33203 -0.32212 -0.31166 -0.30344 -0.30082 -0.29421 -0.28466 -0.28292 -0.28079 -0.27285 -0.26900 -0.23033 -0.18821 -0.16694 -0.16417 -0.15160 -0.03473 -0.00313 0.03330 0.06477 0.07009 0.07785 0.07941 0.09150 0.09820 0.10154 0.10544 0.11066 0.11948 0.12191 0.12635 0.13038 0.13317 0.13446 0.14001 0.14358 0.14887 0.15044 0.15431 0.15931 0.16477 0.16832 0.17210 0.17874 0.18081 0.18628 0.18976 0.19773 0.19871 0.20079 0.20560 0.21428 0.21506 0.22079 0.22692 0.23127 0.23571 0.24020 0.24780 0.25059 0.25926 0.26294 0.27035 0.27929 0.28715 0.28989 0.29616 0.30451 0.30650 0.30995 0.31183 0.31618 0.33011 0.33535 0.34268 0.34570 0.34907 0.35679 0.36439 0.36713 0.37594 0.37697 0.38209 0.38837 0.39518 0.39636 0.39888 0.40500 0.41014 0.41453 0.42244 0.42756 0.43510 0.44751 0.44998 0.45887 0.46240 0.47035 0.47767 0.48928 0.49751 0.50392 0.51452 0.51894 0.52280 0.53443 0.54933 0.56474 0.58573 0.59650 0.60095 0.61762 0.62894 0.63530 0.64107 0.65119 0.66392 0.67767 0.69834 0.71885 0.73656 0.75090 0.77933 0.80060 0.82247 0.83235 0.84969 0.85551 0.86193 0.89462 0.89986 0.91853 0.93244 0.94287 0.95064 0.96354 0.97852 0.98346 0.98785 1.00063 1.00510 1.01309 1.01622 1.04941 1.05400 1.07327 1.08206 1.09301 1.10877 1.11388 1.12284 1.13766 1.14326 1.15422 1.17295 1.18021 1.18501 1.19556 1.20022 1.21542 1.22430 1.25184 1.25714 1.28094 1.31418 1.34052 1.35425 1.37967 1.42639 1.44625 1.47124 1.49248 1.56758 1.60699 1.70881 22.34433 22.48504 22.51405 22.54421 22.55825 22.58717 22.58970 22.59611 22.60759 22.65310 22.65964 22.67595 22.69122 22.69369 22.70032 22.71571 22.78128 22.83981 31.55222 31.57803 31.58433 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 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 -0.119906 -0.117877 -0.237934 -0.019022 -0.234463 -0.350785 -0.456089 0.229241 -0.393953 -0.462662 -0.424831 0.159645 -0.377520 -0.545804 0.171142 0.184616 -0.661076 -0.430558 -0.369012 -0.254124 -0.236267 0.215654 0.222024 0.234390 0.163022 0.205337 0.212214 0.174018 0.214808 0.236680 0.211416 0.216962 0.196335 0.192513 0.209275 0.215492 0.214319 0.231400 0.236977 0.245278 0.230960 0.232915 0.217403 0.217847 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 N N N C C C C C C C C C C C C C C C C C C -0.119906 -0.117877 -0.237934 0.196632 -0.012439 0.046626 -0.038538 0.229241 -0.005127 -0.014565 -0.011534 0.159645 0.024268 -0.115993 0.171142 0.184616 0.052580 -0.199597 -0.136097 -0.036721 -0.018420 0.00000 -6.85447281e-01 -5.23865489e-01 -1.98434165e-01 2.85772233e+02 -8.72205969e+00 2.09352666e+02 -1.80985316e+01 -1.37883646e+01 1.42189311e+02 -6.9519 0.0002 0.0007 0.0007 10.0654 12.3815 35.2675 39.8003 78.8676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0506 39.6258 78.8325 114.7252 129.0772 150.0439 156.1963 175.3445 178.4820 214.0499 248.2046 254.3756 265.2880 295.9810 310.4205 318.8214 373.5809 388.8922 416.0121 449.3306 456.7847 465.2526 502.5813 527.2458 546.2428 559.1164 577.3117 591.3588 591.8845 628.4124 678.3998 725.1271 746.6714 757.3083 781.1447 790.5559 810.2145 846.4146 847.6827 852.8286 862.5640 898.1617 917.0866 925.8794 939.5409 961.6219 966.4919 975.4113 1011.8112 1016.5095 1027.6909 1050.5281 1059.9238 1073.7452 1083.2739 1093.2367 1107.1293 1113.0676 1117.4575 1123.5469 1131.6647 1137.0962 1149.1411 1152.0874 1163.3832 1193.4525 1201.8483 1210.9177 1223.8019 1240.7113 1248.8157 1260.2517 1261.7843 1279.9046 1293.5510 1304.6423 1314.8415 1322.4703 1333.6892 1336.0643 1342.0854 1342.3795 1346.7839 1355.9663 1376.4598 1382.9421 1410.5687 1420.7651 1444.2796 1449.5638 1456.9069 1459.2573 1461.1726 1465.5197 1471.8101 1472.8199 1475.9033 1481.8752 1496.6633 1502.4440 1569.3005 1580.8699 1624.2161 2712.5944 2807.9536 2827.3712 2923.1191 2957.3398 2968.6452 2970.8189 2981.9179 2986.7608 2990.8055 2994.0090 3018.6512 3024.4303 3035.8917 3046.1272 3049.8853 3051.0234 3058.1853 3110.8613 3119.8743 3128.4896 3141.9324 3159.5560 3.3385 3.9153 3.7526 2.3869 2.2931 1.3940 3.8150 3.2298 2.5629 3.0122 2.7879 2.9409 2.4399 3.6676 1.9113 4.5844 2.5907 4.0912 2.9052 2.8017 2.8832 4.1033 2.8760 3.5301 4.7707 4.1779 3.7548 4.3356 2.4987 3.6045 4.5149 4.8275 1.3358 3.9873 3.8991 3.0891 2.0545 1.6446 1.6758 2.4818 1.9403 2.7640 2.7085 1.3855 2.5886 1.7976 1.2976 3.1391 2.1564 2.3560 3.5930 2.4053 2.2356 1.7122 2.1323 1.8130 1.8934 1.9607 1.3187 1.4962 1.4831 2.0044 1.6158 1.3254 1.2484 1.8960 1.9090 2.0845 1.4066 1.9436 2.1594 1.2204 1.3818 1.6055 1.4644 1.3371 1.3512 1.5705 1.4400 1.6768 1.4023 1.4391 1.5157 1.6305 2.0178 1.6163 4.5126 3.0492 1.7572 1.1012 1.0866 1.0961 1.1299 1.0969 1.2934 1.6890 1.0877 3.3363 1.1589 1.0892 7.8963 6.7668 7.4830 1.0710 1.0793 1.0710 1.0832 1.0632 1.0626 1.0383 1.0608 1.0640 1.0619 1.0854 1.0949 1.0879 1.0958 1.1003 1.1018 1.1041 1.1036 1.0972 1.0845 1.0887 1.0950 1.1001 0.0024 0.0036 0.0137 0.0185 0.0225 0.0185 0.0548 0.0585 0.0481 0.0813 0.1012 0.1121 0.1012 0.1893 0.1085 0.2746 0.2130 0.3646 0.2962 0.3333 0.3544 0.5233 0.4280 0.5782 0.8387 0.7695 0.7373 0.8933 0.5158 0.8387 1.2242 1.4956 0.4388 1.3473 1.4018 1.1375 0.7946 0.6942 0.7095 1.0635 0.8505 1.3137 1.3421 0.6998 1.3463 0.9794 0.7141 1.7597 1.3007 1.4343 2.2358 1.5640 1.4797 1.1631 1.4743 1.2767 1.3674 1.4312 0.9702 1.1128 1.1191 1.5269 1.2572 1.0365 0.9955 1.5911 1.6246 1.8008 1.2412 1.7627 1.9842 1.1420 1.2962 1.5495 1.4437 1.3409 1.3763 1.6183 1.5092 1.7635 1.4881 1.5279 1.6198 1.7664 2.2525 1.8213 5.2901 3.6264 2.1596 1.3633 1.3589 1.3753 1.4214 1.3880 1.6507 2.1587 1.3960 4.3165 1.5295 1.4486 11.4574 9.9639 11.6309 4.6432 5.0140 5.0443 5.4534 5.4787 5.5176 5.3992 5.5574 5.5923 5.5962 5.7327 5.8784 5.8633 5.9504 6.0153 6.0385 6.0557 6.0814 6.2558 6.2196 6.2784 6.3689 6.4702 0.5121 0.0703 0.4739 0.6689 1.8936 2.3615 1.3613 1.8884 0.0802 2.3195 0.3117 1.7894 4.3011 2.7981 1.7206 0.5629 1.1747 4.3141 4.8306 2.9950 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