Gaussian 09 GINC-KIMIK2078 CBGUSER 000266163 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3638.inp" -scrdir="/scratch/" chk=000266163.chk nprocshared=4 mem=3GB #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 000266163 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 6 8 4 5 19 7 8 20 10 21 22 9 23 24 13 25 26 27 11 28 29 15 30 31 12 32 33 14 34 35 36 37 38 16 39 40 41 42 43 17 44 45 18 46 47 48 49 50 1.3834 1.5265 1.4946 1.3066 1.5663 1.5361 1.1154 1.5346 1.5279 1.1118 1.5347 1.1083 1.1074 1.538 1.1116 1.1125 1.5254 1.1095 1.109 1.0786 1.5326 1.108 1.1095 1.5268 1.108 1.1085 1.5349 1.1072 1.107 1.5346 1.1075 1.1072 1.0966 1.0961 1.0959 1.5345 1.1069 1.107 1.0962 1.0961 1.096 1.5352 1.107 1.1069 1.5272 1.1075 1.1076 1.096 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 10 10 21 1 1 1 9 9 23 4 4 4 13 13 25 2 2 4 6 6 6 11 11 28 5 5 5 15 15 30 9 9 9 12 12 32 11 11 11 14 14 34 7 7 7 36 36 37 12 12 12 16 16 39 10 10 10 41 41 42 14 14 14 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 1 1 2 3 3 3 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 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 3 6 6 8 4 5 19 5 19 19 7 8 20 8 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 4 27 27 11 28 29 28 29 29 15 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 109.8976 114.4532 118.671 110.6763 102.307 114.1777 105.8156 112.5321 111.5155 110.1197 113.1721 101.4005 111.2617 110.6616 109.8573 110.2283 111.8991 109.9862 110.2009 108.9227 110.0391 105.5926 109.2719 112.284 107.4711 110.1449 110.0074 107.6026 112.6606 109.7377 109.1422 110.0762 109.5292 105.4368 113.4465 124.308 122.2331 110.981 109.7159 109.6098 110.6623 110.5579 105.1534 111.5797 109.8579 110.0175 109.7111 109.6517 105.8627 111.1449 109.9974 110.0964 109.7305 109.7589 105.9823 111.4797 109.8126 109.8553 109.9111 109.9236 105.6969 110.9596 111.7812 111.7912 107.2323 107.2955 107.5392 111.398 109.8837 109.863 109.8648 109.854 105.8267 111.689 111.1496 111.7512 107.3389 107.3413 107.328 111.51 109.9432 109.9569 109.7916 109.7972 105.6774 111.7119 109.8566 109.8493 109.7068 109.7025 105.8448 111.5923 111.5989 111.2023 107.3462 107.433 107.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 3 3 3 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 39 39 39 40 40 40 14 14 14 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 3 3 3 3 3 3 6 6 6 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 8 8 4 5 19 4 5 19 9 23 24 9 23 24 4 27 7 8 20 7 8 20 7 8 20 10 21 22 10 21 22 10 21 22 13 25 26 13 25 26 13 25 26 2 27 2 27 2 27 15 30 31 15 30 31 15 30 31 11 28 29 11 28 29 11 28 29 36 37 38 36 37 38 36 37 38 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 14 34 35 14 34 35 14 34 35 16 39 40 16 39 40 16 39 40 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 -13.6127 -150.0907 15.4155 -106.4462 132.2842 149.8163 27.9545 -93.315 -68.2312 54.2873 172.4262 159.3311 -78.1504 39.9885 5.5077 -173.2265 107.3331 -11.2116 -128.4018 -129.6863 111.769 -5.4212 -5.3634 -123.9082 118.9016 -174.8459 -53.6403 62.3736 69.1006 -169.6939 -53.6799 -55.9886 65.217 -178.7691 74.1593 -48.8655 -163.9453 -172.8115 64.1638 -50.916 -50.868 -173.8928 71.0274 4.4122 -176.8238 -115.9223 62.8416 122.3522 -58.8838 179.6583 57.7557 -58.4041 57.84 -64.0626 179.7777 -57.4693 -179.3719 64.4683 -174.8412 -52.2339 62.7559 61.3691 -176.0236 -61.0338 -57.08 65.5272 -179.483 179.8688 -60.4817 60.1326 -57.2956 62.3539 -177.0319 58.1925 177.842 -61.5437 -179.6176 -57.8858 58.5473 58.325 -179.9432 -63.5101 -57.7666 63.9652 -179.6017 59.987 179.8389 -60.2812 -178.0257 -58.1738 61.7061 -62.1615 57.6904 177.5704 -179.9723 57.9698 -57.8692 58.1404 -63.9174 -179.7565 -57.9409 -179.9988 64.1621 -179.9886 58.0182 -58.0233 -57.9876 -179.9808 63.9776 57.9477 -64.0455 179.913 -179.9898 57.9933 -57.9564 -57.9857 179.9974 64.0477 58.0396 -63.9772 -179.9269 -179.9943 58.0204 -58.0195 -57.89 -179.8753 64.0848 57.8802 -64.1051 179.8549 60.0319 -60.0706 179.9739 -177.8967 62.0008 -57.9546 -62.0273 177.8702 57.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 72864 LenC2= 11718 LenP2D= 36028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.41D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00264 0.00301 0.00302 0.00305 0.00309 0.00318 0.00324 0.00347 0.00358 0.00405 0.00410 0.00414 0.00564 0.00947 0.01085 0.02027 0.03402 0.03410 0.03420 0.03441 0.03474 0.03481 0.03505 0.03517 0.03571 0.03833 0.04149 0.04296 0.04630 0.04762 0.04766 0.04770 0.04780 0.04795 0.04813 0.04813 0.04823 0.04841 0.05329 0.05357 0.05477 0.05493 0.05505 0.05553 0.05560 0.05572 0.05838 0.06365 0.08280 0.08296 0.08355 0.08383 0.08401 0.08425 0.08443 0.08448 0.08465 0.09154 0.10897 0.11930 0.12212 0.12223 0.12241 0.12251 0.12277 0.12290 0.12305 0.12312 0.12637 0.14139 0.14549 0.15824 0.15953 0.15999 0.16000 0.16000 0.16001 0.16009 0.16045 0.16076 0.17375 0.20415 0.21299 0.21562 0.21892 0.21903 0.21906 0.21910 0.21913 0.21996 0.22039 0.22365 0.23747 0.24979 0.26929 0.27891 0.28706 0.28831 0.28958 0.28979 0.29007 0.29060 0.29092 0.29392 0.29629 0.29697 0.30031 0.31933 0.32081 0.32326 0.32390 0.32465 0.32518 0.32698 0.32740 0.32785 0.32804 0.32823 0.32854 0.32862 0.32865 0.32873 0.32888 0.32900 0.32911 0.32918 0.32920 0.32925 0.32935 0.33066 0.33831 0.34052 0.34075 0.34115 0.34130 0.34134 0.34138 0.34172 0.34281 0.34482 0.36086 0.41379 0.60761 RFO step: Lambda=-2.13260666D-08. 1 2 0.00047336 0.00000014 0.00000008 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.65730 2.84832 2.78001 2.49547 2.96377 2.93641 2.09340 2.94343 2.88889 2.09369 2.92019 2.09467 2.09565 2.91443 2.10656 2.09246 2.91813 2.09299 2.09392 2.06257 2.91814 2.09366 2.08993 2.91798 2.09719 2.09455 2.92069 2.09839 2.09943 2.92027 2.09740 2.09772 2.08882 2.09009 2.09160 2.92053 2.09847 2.09827 2.09049 2.08914 2.09083 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1.97745 1.89840 1.97420 1.94207 1.90133 1.99124 1.75345 1.93163 1.94675 1.88875 1.95093 1.96629 1.90960 1.90813 1.89337 1.92061 1.86291 1.95278 1.94913 1.86705 1.90639 1.91379 1.87248 1.97687 1.89607 1.89650 1.92526 1.90689 1.85829 1.98289 2.09746 2.19888 1.96286 1.89879 1.88964 1.92295 1.92446 1.86200 1.96656 1.90322 1.91714 1.91231 1.90865 1.85247 1.96853 1.91040 1.91654 1.90489 1.90505 1.85493 1.97965 1.90445 1.90681 1.90773 1.90751 1.85346 1.93893 1.94697 1.93711 1.87844 1.88202 1.87745 1.97717 1.90806 1.90696 1.90683 1.90685 1.85392 1.93684 1.94523 1.93838 1.88183 1.87747 1.88132 1.97909 1.90751 1.90813 1.90587 1.90575 1.85328 1.97167 1.90497 1.90470 1.91222 1.91238 1.85418 1.93630 1.93628 1.94778 1.87743 1.88163 1.88163 -0.26342 -2.81537 0.41214 -1.70711 2.45893 2.92080 0.80155 -1.31559 -1.04313 1.09999 -3.13932 2.76644 -1.37362 0.67025 -0.01739 -3.06916 1.70690 -0.37780 -2.44128 -2.45476 1.74372 -0.31976 -0.30776 -2.39246 1.82724 -2.99434 -0.88678 1.14761 1.29055 -2.88508 -0.85069 -0.87885 1.22871 -3.02009 1.26899 -0.87668 -2.89170 -3.04234 1.09517 -0.91984 -0.88933 -3.03500 1.23316 0.26710 -2.97048 -1.84956 1.19605 2.31638 -0.92120 -3.13509 1.02078 -1.00251 1.03127 -1.09604 -3.11934 -1.00086 -3.12817 1.13172 3.10249 -1.04543 0.97174 0.93527 3.07053 -1.19549 -1.11206 1.02320 3.04037 -3.12971 -1.03379 1.05963 -1.00026 1.09566 -3.09410 1.03682 3.13273 -1.05702 3.13750 -1.02141 1.00863 1.01595 3.14023 -1.11292 -1.03478 1.08950 3.11953 1.05204 -3.13353 -1.03551 -3.10898 -1.01136 1.08666 -1.08531 1.01231 3.11033 3.12997 0.99881 -1.02061 1.00258 -1.12857 3.13519 -1.01788 3.13416 1.11473 -3.14035 1.01189 -1.01019 -1.01103 3.14122 1.11914 1.01062 -1.12033 3.14078 3.13992 1.00931 -1.01235 -1.01164 3.14093 1.11928 1.00970 -1.12092 3.14061 -3.14082 1.01049 -1.00893 -1.00929 -3.14116 1.12260 1.01013 -1.12175 -3.14117 1.04467 -1.04110 -3.13981 -3.11071 1.08671 -1.01200 -1.08291 3.11451 1.01580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001971 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.101840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 6 8 4 5 19 7 8 20 10 21 22 9 23 24 13 25 26 27 11 28 29 15 30 31 12 32 33 14 34 35 36 37 38 16 39 40 41 42 43 17 44 45 18 46 47 48 49 50 1.4062 1.5073 1.4711 1.3205 1.5684 1.5539 1.1078 1.5576 1.5287 1.1079 1.5453 1.1085 1.109 1.5422 1.1147 1.1073 1.5442 1.1076 1.1081 1.0915 1.5442 1.1079 1.1059 1.5441 1.1098 1.1084 1.5456 1.1104 1.111 1.5453 1.1099 1.1101 1.1054 1.106 1.1068 1.5455 1.1105 1.1104 1.1062 1.1055 1.1064 1.5459 1.1103 1.1103 1.5442 1.1094 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 10 10 21 1 1 1 9 9 23 4 4 4 13 13 25 2 2 4 6 6 6 11 11 28 5 5 5 15 15 30 9 9 9 12 12 32 11 11 11 14 14 34 7 7 7 36 36 37 12 12 12 16 16 39 10 10 10 41 41 42 14 14 14 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 1 1 2 3 3 3 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 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 3 6 6 8 4 5 19 5 19 19 7 8 20 8 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 4 27 27 11 28 29 28 29 29 15 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 110.4517 116.5162 122.7376 108.3968 101.2418 113.3079 108.7704 113.1063 111.2713 108.9378 114.091 100.4648 110.6732 111.5388 108.2195 111.7805 112.6572 109.4152 109.3257 108.4853 110.0427 106.7358 111.8837 111.6746 106.9772 109.2259 109.6544 107.2868 113.2672 108.6347 108.6609 110.3112 109.2574 106.472 113.6106 120.1791 125.9821 112.462 108.7957 108.2673 110.1779 110.2638 106.6831 112.6755 109.0471 109.8436 109.5672 109.3582 106.1378 112.7884 109.4578 109.8093 109.1414 109.1528 106.2795 113.424 109.1166 109.2536 109.3045 109.2932 106.1948 111.0936 111.5538 110.9884 107.6257 107.8312 107.5709 113.2828 109.3238 109.2607 109.2542 109.2543 106.222 110.9739 111.4541 111.062 107.8197 107.5703 107.7907 113.3927 109.2919 109.3285 109.1982 109.192 106.1849 112.9677 109.1471 109.1317 109.5622 109.5717 106.2362 110.9426 110.9416 111.5997 107.5686 107.8085 107.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 3 3 3 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 39 39 39 40 40 40 14 14 14 44 44 44 45 45 45 16 16 16 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 3 3 3 3 3 3 6 6 6 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 8 8 4 5 19 4 5 19 9 23 24 9 23 24 4 27 7 8 20 7 8 20 7 8 20 10 21 22 10 21 22 10 21 22 13 25 26 13 25 26 13 25 26 2 27 2 27 2 27 15 30 31 15 30 31 15 30 31 11 28 29 11 28 29 11 28 29 36 37 38 36 37 38 36 37 38 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 14 34 35 14 34 35 14 34 35 16 39 40 16 39 40 16 39 40 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 -15.0727 -161.2835 23.6051 -97.8146 140.8767 167.3337 45.914 -75.3947 -59.7635 63.0223 -179.8698 158.5151 -78.6992 38.4088 -1.0207 -175.8536 97.7911 -21.6514 -139.88 -140.648 99.9095 -18.3191 -17.6407 -137.0832 104.6882 -171.5922 -50.8339 65.7276 73.9131 -165.3286 -48.7671 -50.3776 70.3807 -173.0578 72.7088 -50.2305 -165.6804 -174.3132 62.7476 -52.7024 -50.9545 -173.8937 70.6563 15.3218 -170.1992 -105.9538 68.5252 132.7354 -52.7856 -179.6084 58.5051 -57.4205 59.1024 -62.7841 -178.7097 -57.3312 -179.2177 64.8568 177.7553 -59.9015 55.6731 53.5886 175.9319 -68.4936 -63.7167 58.6266 174.2011 -179.3365 -59.2498 60.696 -57.3287 62.7579 -177.2963 59.3878 179.4744 -60.5797 179.7661 -58.5231 57.7889 58.2071 179.9179 -63.7701 -59.2899 62.4209 178.7329 60.2789 -179.5368 -59.3294 -178.1292 -57.9449 62.2625 -62.1823 58.0021 178.2095 179.3325 57.2277 -58.4771 57.443 -64.6618 179.6334 -58.3211 179.5741 63.8693 -179.9143 57.9911 -57.8655 -57.9141 179.9913 64.1348 57.9173 -64.1773 179.9662 179.9078 57.8333 -57.9989 -57.9588 179.9667 64.1346 57.8554 -64.2192 179.9487 -179.9518 57.9006 -57.8032 -57.8252 -179.9727 64.3235 57.8789 -64.2687 -179.9725 59.8539 -59.6526 -179.8993 -178.2316 62.2619 -57.9848 -62.0477 178.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383377 0.000000 1.526543 2.383593 0.000000 2.408910 2.372858 1.566280 0.000000 2.571143 3.403902 1.536107 2.580078 0.000000 1.494637 2.420635 2.598775 3.764884 2.947848 0.000000 3.419977 3.421710 2.588413 1.534608 3.764424 4.873568 0.000000 2.213032 1.306641 2.394524 1.527888 3.445155 3.506798 2.518752 0.000000 2.473216 2.994603 3.875407 4.862154 4.465998 1.538000 5.776940 4.271164 0.000000 3.923040 4.699042 2.544278 3.160361 1.534671 4.431663 3.951596 4.421925 5.928019 0.000000 3.836253 4.424075 5.084537 6.222404 5.344433 2.530302 7.208529 5.699465 1.532632 6.777534 0.000000 5.002064 5.393429 6.367208 7.389429 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6.268205 2.198640 4.240502 7.335123 3.872405 8.715677 9.858713 1.106824 11.233886 5.167044 12.411885 13.776115 14.969204 3.555324 2.571917 5.320417 4.779996 6.775176 6.261892 3.114041 2.533424 4.667776 7.152969 7.494885 3.855742 3.020876 9.058231 8.774430 9.982752 9.736237 1.787772 1.785353 0.000000 6.610297 7.211482 7.798765 8.980367 8.130818 5.272895 9.618983 8.505101 4.255521 9.402570 2.814377 2.181032 10.486467 1.110462 10.019510 2.180251 2.812790 4.251819 7.830827 9.843188 7.341289 8.436756 5.395592 5.211222 8.917111 10.355211 9.246155 4.466193 4.801635 9.303452 10.216008 3.130851 2.588279 3.096416 2.536884 11.049642 9.980948 11.284728 0.000000 6.586800 6.905295 7.881067 8.934802 8.097983 5.267177 9.764196 8.221815 4.246832 9.493604 2.812359 2.180135 10.794593 1.110354 10.013703 2.180172 2.811941 4.250750 8.157594 9.726936 7.361557 8.168369 5.106479 5.517504 9.170141 10.395812 8.831023 4.794871 4.448769 9.601693 10.265166 2.578455 3.139912 2.535678 3.095792 11.453533 10.404431 11.497527 1.776208 0.000000 5.326296 5.792161 4.283313 4.751430 2.840787 5.712873 5.984515 5.489274 7.231281 2.197944 7.955000 9.466450 5.928089 10.366968 1.106239 11.851316 12.846744 14.302290 4.770199 4.098493 3.170337 2.622025 5.285947 5.643577 6.680383 6.621025 6.122746 7.780790 7.509840 3.108685 2.544981 7.649840 7.901632 9.696740 9.900821 6.998304 5.562537 5.522860 10.327729 10.131940 0.000000 6.058264 6.773816 4.776805 5.324919 3.535373 6.475667 6.216459 6.417383 8.014748 2.203468 8.742930 10.266769 5.721079 11.160539 1.105527 12.656192 13.640645 15.107123 4.869449 4.700618 3.805410 3.825515 6.272882 6.135455 6.899123 6.959012 7.146435 8.381183 8.464450 2.528487 2.524928 8.598027 8.500814 10.636285 10.562470 6.677065 5.160503 5.282207 10.974231 11.045155 1.787309 0.000000 5.255049 6.098695 4.284022 5.249932 2.834784 5.304389 6.364088 6.088215 6.820248 2.199195 7.329278 8.873362 6.192892 9.635932 1.106417 11.159378 12.057202 13.550791 4.462568 4.901066 2.603772 3.155041 4.949213 4.915970 6.838843 7.214910 6.932957 7.312398 7.343796 2.550784 3.106472 7.092087 7.042029 9.296987 9.262013 7.209259 5.533566 6.026949 9.420869 9.455199 1.785186 1.787123 0.000000 7.721451 7.786703 9.163482 9.963475 9.723460 6.670282 10.536178 9.070669 5.267479 11.176128 4.252789 2.809873 11.702884 2.180604 11.921190 1.110278 2.179782 2.802016 9.406207 10.881463 9.164746 9.790353 6.776388 7.062222 9.785261 11.005559 9.507248 5.458311 5.169407 11.259436 11.805376 4.443257 4.788897 2.581702 3.132767 12.196407 11.461859 12.510545 3.096104 2.536289 12.036513 12.958160 11.499585 0.000000 7.742816 8.060746 9.094102 10.005716 9.751951 6.675989 10.403244 9.329515 5.275784 11.100046 4.255180 2.811770 11.420799 2.181123 11.927059 1.110339 2.179747 2.802364 9.125645 10.986804 9.149512 10.016416 6.997817 6.826808 9.550106 10.968715 9.895324 5.173491 5.477274 11.007404 11.763866 4.785737 4.447782 3.135281 2.583575 11.819502 11.080348 12.316719 2.536346 3.096398 12.202714 12.898773 11.472274 1.775617 0.000000 9.121765 9.600262 10.359760 11.488571 10.694964 7.814535 12.081466 10.910495 6.687912 11.972762 5.285041 4.252526 12.987112 2.810330 12.534573 2.178436 1.109359 2.182282 10.391181 12.369740 9.891405 10.952033 7.883568 7.793525 11.323543 12.762943 11.565403 6.830395 7.052791 11.869155 12.794246 5.457450 5.170973 4.786231 4.445933 13.494553 12.500845 13.816414 2.582706 3.133315 12.813992 13.487647 11.885055 3.093628 2.533454 0.000000 9.103075 9.370959 10.420076 11.451272 10.668315 7.809030 12.195577 10.689616 6.680821 12.042587 5.282483 4.250790 13.235210 2.809308 12.528231 2.178202 1.109312 2.182369 10.637691 12.275743 9.904758 10.745093 7.687107 7.999770 11.522013 12.794162 11.234883 7.047999 6.816107 12.102432 12.831730 5.159191 5.466312 4.443150 4.785464 13.825223 12.839488 13.988842 3.133246 2.580736 12.655147 13.543659 11.910611 2.533635 3.093443 1.774658 0.000000 10.319506 10.399980 11.744000 12.574994 12.258052 9.220922 13.115807 11.680490 7.846188 13.688353 6.722902 5.315132 14.258544 4.283688 14.365252 2.843062 2.197803 1.106510 11.941357 13.494311 11.632596 12.331004 9.284494 9.525423 12.328318 13.579229 12.088437 7.982551 7.784972 13.734264 14.362562 6.841209 7.076387 5.197336 5.494976 14.712191 13.987273 15.091781 4.815350 4.472563 14.488999 15.394098 13.863652 2.615647 3.165128 3.108291 2.547528 0.000000 10.334112 10.606139 11.688313 12.607043 12.279871 9.223903 13.006756 11.881952 7.850289 13.625138 6.723360 5.314606 14.024896 4.283135 14.369664 2.841494 2.197823 1.106554 11.719068 13.578369 11.619859 12.511321 9.447340 9.350289 12.139429 13.547131 12.395723 7.787676 7.992107 13.526454 14.327248 7.068993 6.848142 5.493083 5.197804 14.397609 13.673091 14.928940 4.473777 4.813909 14.627632 15.343409 13.840632 3.162036 2.614229 2.548818 3.108405 1.785497 0.000000 11.154227 11.421274 12.495866 13.486509 12.897569 9.928967 14.052783 12.729451 8.664327 14.251840 7.364465 6.099157 15.079652 4.782796 14.832812 3.540466 2.205497 1.105722 12.605112 14.389155 12.156082 13.051419 9.965192 10.061356 13.263780 14.621496 13.245911 8.798770 8.797555 14.216997 15.020401 7.462932 7.472008 6.265331 6.266128 15.548878 14.690770 15.921372 4.941390 4.940803 15.027756 15.823699 14.220367 3.819504 3.818887 2.530807 2.532278 1.787557 1.787598 0.000000 0.7960072 0.0985250 0.0919235 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= 227 227 227 227 227 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 72864 LenC2= 11652 LenP2D= 35705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.49D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 228 228 228 228 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.842411227724 -736.992187317904 -0.149776090180 -737.288037102953 -0.295849785049 -737.261357220705 0.026679882248 -737.322601396757 -0.061244176052 -737.324028675007 -0.001427278251 -737.324059209054 -0.000030534047 -737.324078499045 -0.000019289991 -737.324314772505 -0.000236273460 -737.324316300837 -0.000001528332 -737.324316228188 0.000000072649 -737.324316462146 -0.000000233958 -737.324316484184 -0.000000022039 -737.324316485144 -0.000000000960 -737.324316485202 -0.000000000058 -737.324316485210 -0.000000000008 -737.324316485 16 7.337650864475e+02 -4.324243411654e+03 1.546439376091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 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. -6.64813199e-01 -6.87104883e-01 -3.30248639e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000782818 -0.024642589 -0.002687514 0.013965848 0.017836678 0.013165864 0.001269453 0.003933063 -0.003228315 0.007409286 0.003598213 -0.000592433 0.003683501 -0.001925683 -0.001200809 -0.001833905 0.013385390 -0.007870724 -0.003150193 0.007766423 -0.000767336 -0.010412421 -0.013126644 -0.005374576 -0.002157543 -0.001556037 0.002671330 -0.001815007 0.001695433 -0.000154071 -0.000286642 0.005452099 0.000370313 -0.000535721 -0.005821762 0.000590400 -0.003927190 0.002254903 -0.006044980 0.000371395 0.006445125 -0.000297057 -0.004062528 -0.003669061 -0.000872917 0.000922273 -0.005931263 0.000335211 0.001097831 0.000509471 -0.000017759 0.005589481 -0.002356898 -0.000049179 -0.003503138 -0.002635027 0.004549425 -0.000230120 0.001473128 -0.002448334 -0.001701773 -0.000839397 -0.001195646 -0.001341293 0.001455550 0.001608611 -0.001288989 0.000265973 0.000482270 0.001293739 0.004603976 0.002178897 0.000641403 -0.001541994 0.001349597 -0.000894203 -0.000324313 0.000211860 0.002973438 0.006337486 0.008449120 -0.001274523 -0.002603421 -0.001200145 -0.001436490 -0.002904899 -0.000073311 0.000938208 0.000361175 -0.000784175 0.000691712 -0.000837447 -0.000003410 0.000420453 -0.000316740 0.001963090 0.000229186 -0.000705875 -0.002293739 -0.000053188 -0.000200135 0.001785225 -0.000140581 -0.000258590 -0.001922548 -0.002956514 0.003717538 -0.004046008 0.002575852 -0.004313347 -0.002845433 -0.004214708 -0.002637982 0.004848728 -0.000031935 -0.000301566 -0.002148934 0.000087778 0.000008173 0.002053844 0.000155932 0.000258910 0.006639141 -0.005592137 -0.002814772 -0.002111352 0.005454424 -0.003176921 -0.002561359 0.000078036 0.000160319 0.002182949 -0.000065304 -0.000041212 -0.002214996 -0.000905111 -0.000076695 -0.001244314 -0.000843616 0.000081628 0.001267446 -0.000150256 0.004096934 0.005485240 -0.000574906 0.003450151 -0.005918035 0.006313525 -0.003587472 -0.000019151 0.024642589 0.004479627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.333541611609 -737.333544710776 -0.000003099167 -737.333544684205 0.000000026571 -737.333544720818 -0.000000036613 -737.333544727105 -0.000000006287 -737.333544727667 -0.000000000561 -737.333544727676 -0.000000000009 -737.333544727663 0.000000000013 -737.333544728 8 7.332708802455e+02 -4.299441842321e+03 1.534335326697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 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 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 -14.014220 -14.012374 -9.930518 -9.917606 -9.906192 -9.904465 -9.895370 -9.893495 -9.891612 -9.884241 -9.884194 -9.883024 -9.882135 -9.880199 -9.880076 -9.879951 -9.877316 -9.875045 -0.917855 -0.754295 -0.736502 -0.720510 -0.703574 -0.695192 -0.668235 -0.652157 -0.618232 -0.608423 -0.573747 -0.554673 -0.532372 -0.525939 -0.512326 -0.505892 -0.504222 -0.480455 -0.444241 -0.422895 -0.418688 -0.409765 -0.405955 -0.393776 -0.383660 -0.379487 -0.371538 -0.367772 -0.362304 -0.358350 -0.345354 -0.344577 -0.339083 -0.332027 -0.322344 -0.317087 -0.313058 -0.307570 -0.303566 -0.300264 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0.87735 0.91348 0.04719 0.14457 0.19982 1.17426 0.81436 0.72430 0.69042 0.91601 0.87255 0.91134 0.22326 0.14826 0.22077 1.17432 0.81424 0.72496 0.61142 0.85840 0.87681 0.91394 0.03964 0.13895 0.20020 1.17431 0.81428 0.72452 0.60679 0.85300 0.87933 0.91605 0.04781 0.14246 0.19820 1.17427 0.81436 0.72502 0.68401 0.88355 0.89904 0.91569 0.16840 0.19835 0.23391 0.51682 0.26385 0.51438 0.28501 0.51556 0.27764 0.51217 0.27824 0.51382 0.28396 0.51594 0.27736 0.51292 0.26317 0.51397 0.28152 0.51256 0.23735 0.51291 0.28760 0.51091 0.25527 0.51369 0.29438 0.51513 0.28411 0.51352 0.29596 0.51397 0.30153 0.51351 0.29068 0.51382 0.29371 0.51059 0.26965 0.51193 0.27534 0.51071 0.28178 0.51371 0.29854 0.51365 0.29708 0.51069 0.27586 0.51114 0.27161 0.51068 0.27986 0.51348 0.29790 0.51357 0.29878 0.51423 0.29165 0.51421 0.29098 0.51094 0.27900 0.51097 0.27951 0.51146 0.27417 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.138154 0.010917 -0.113540 -0.139718 -0.387461 -0.376568 -0.392248 -0.379556 -0.390118 -0.344039 -0.374577 -0.379869 -0.690187 -0.372566 -0.695513 -0.352870 -0.356768 -0.696577 0.219330 0.200610 0.206802 0.209588 0.202223 0.206702 0.223905 0.204510 0.250098 0.199490 0.233814 0.191930 0.200760 0.190516 0.184503 0.195807 0.192469 0.219757 0.212735 0.207513 0.187750 0.189267 0.213454 0.217251 0.209465 0.188622 0.187655 0.194123 0.194816 0.210053 0.209524 0.214369 0.00000 -6.23656037e-01 -5.33982539e-01 -4.81752438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5852 -1.3572 -1.2245 2.4196 -107.5387 -115.9057 -115.9041 -0.9616 0.4159 -0.5137 5.5774 -2.7895 -2.7879 -0.9616 0.4159 -0.5137 -92.8118 21.5213 11.7560 -19.0563 12.7602 12.6653 -7.4575 6.6205 4.2664 -2.9066 -14480.7121 -1613.2372 -532.7555 -187.8654 -102.5724 -125.8308 30.0372 -80.9301 21.6782 -2641.8998 -2450.5419 -338.2389 23.7041 -26.4707 -39.1288 0 -737.3335447 2.015E-9 9.879E-6 4.1466906,-2.0739472,-2.0727435,-0.7149393,0.3092247,-0.3819314 C01 [X(C16H32N2)] -0.623656 -0.5339825 -0.4817524 @ 0.000037889 -0.000000903 0.000020425 0.000016938 -0.000030507 0.000004901 -0.000045568 -0.000006708 -0.000003311 0.000005377 0.000000814 -0.000019565 0.000033470 0.000030664 0.000004805 -0.000033590 0.000022466 0.000003074 0.000024906 -0.000007078 0.000028103 -0.000028249 0.000017757 -0.000014829 0.000008045 0.000005939 0.000006997 -0.000013948 -0.000002740 -0.000013691 -0.000001780 -0.000001079 -0.000000988 0.000001941 -0.000000709 0.000003264 -0.000011254 0.000002481 -0.000012466 -0.000000535 -0.000000732 0.000000166 -0.000007129 -0.000013320 -0.000003615 -0.000000009 -0.000000037 0.000003489 -0.000002844 -0.000008859 0.000001490 0.000012930 0.000000899 0.000004082 0.000000839 0.000001993 -0.000000250 -0.000005981 0.000003139 -0.000001398 -0.000000996 0.000001207 -0.000006143 -0.000005540 -0.000003099 -0.000005243 0.000001632 -0.000009988 -0.000003166 -0.000002493 0.000003061 -0.000002217 -0.000005931 0.000005038 -0.000000996 -0.000000802 0.000000609 -0.000000173 0.000012662 0.000000071 0.000006036 -0.000000433 -0.000002764 -0.000001354 0.000000551 -0.000004973 -0.000000901 0.000001987 0.000003636 -0.000005247 0.000001965 -0.000002607 -0.000002142 -0.000002129 -0.000001701 -0.000001190 0.000003474 0.000001340 -0.000000566 -0.000000867 -0.000003546 0.000003424 0.000000271 -0.000000791 0.000002378 0.000004563 0.000004429 0.000001726 0.000001372 -0.000000804 0.000001031 0.000001487 0.000003147 0.000000373 -0.000000238 -0.000000259 0.000001041 -0.000000231 -0.000002147 0.000000617 -0.000000553 0.000002155 -0.000005515 0.000000187 0.000005664 -0.000007549 0.000001776 0.000002178 -0.000008276 0.000000040 -0.000003023 0.000003761 0.000001009 -0.000002375 0.000003315 -0.000000149 0.000000425 0.000001749 -0.000000973 -0.000001064 0.000001705 -0.000001777 -0.000003140 0.000005501 -0.000001340 -0.000000486 0.000003944 0.000000026 -0.000003672 0.000003393 220.18459999999993 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266163 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4360.inp" -scrdir="/scratch/" chk=000266163-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266163 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000046 0.072231 0.024468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.496481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.5020609406 244 560 244 71 71 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.406182 0.000000 1.507265 2.393818 0.000000 2.377668 2.387041 1.568362 0.000000 2.557307 3.333740 1.553883 2.605206 0.000000 1.471118 2.447171 2.614250 3.796926 3.102149 0.000000 3.319229 3.382465 2.623007 1.557596 3.889198 4.739008 0.000000 2.212072 1.320545 2.380703 1.528734 3.327646 3.546339 2.551768 0.000000 2.496801 2.994435 3.901021 4.828940 4.616398 1.542250 5.525671 4.267293 0.000000 3.923438 4.691718 2.579241 3.258489 1.545299 4.534557 4.226779 4.387883 6.044708 0.000000 3.870227 4.416673 5.154405 6.245376 5.575808 2.565728 7.009114 5.710339 1.544211 6.972448 0.000000 5.069814 5.400359 6.451038 7.389480 7.031177 3.948135 7.994140 6.704071 2.573366 8.441394 1.545564 0.000000 4.365307 4.734013 3.276979 2.590545 4.239663 5.656441 1.544209 3.936459 6.597586 4.024683 7.990302 9.059749 0.000000 6.416620 6.809728 7.729670 8.777385 8.125687 5.149468 9.448037 8.125522 3.959968 9.497793 2.583757 1.545342 10.451312 0.000000 5.124769 5.828129 3.959204 4.638309 2.571393 5.475726 5.714594 5.586730 7.017917 1.544130 7.732243 9.258341 5.476555 10.156582 0.000000 7.651172 7.915921 9.024300 9.963476 9.540551 6.494279 10.519902 9.218732 5.154899 10.931531 3.966057 2.581594 11.579790 1.545480 11.650701 0.000000 8.983789 9.303772 10.309114 11.331961 10.692270 7.733158 11.947114 10.618744 6.505367 12.048787 5.167466 3.966063 12.959926 2.583713 12.645446 1.545929 0.000000 10.227331 10.457189 11.596555 12.534706 12.076876 9.056248 13.061031 11.755704 7.731151 13.453140 6.507691 5.157903 14.116354 3.961817 14.107871 2.576322 1.544187 0.000000 2.138590 3.244461 1.107777 2.224303 2.181519 3.008097 2.661067 3.263694 4.184933 2.742110 5.375587 6.634274 2.923813 7.887720 4.203248 9.164037 10.435287 11.712084 0.000000 3.268225 3.210433 2.216794 1.107933 2.627863 4.581893 2.175486 2.195784 5.747915 2.891212 7.094544 8.311978 2.749408 9.651583 4.113562 10.887390 12.219154 13.459581 2.873846 0.000000 2.743198 3.738631 2.188220 3.540084 1.108450 2.720738 4.752642 4.074432 4.255040 2.168592 4.954175 6.471774 5.096856 7.425759 2.794111 8.895973 9.955402 11.386946 2.581107 3.711901 0.000000 2.856039 3.190095 2.187445 2.760292 1.108969 3.415456 4.253363 3.101104 4.853709 2.189153 5.801741 7.226904 4.805241 8.312977 2.804737 9.711632 10.858254 12.232679 3.093579 2.582609 1.779442 0.000000 2.148998 2.788722 3.073231 4.212195 3.051115 1.114742 5.399210 3.846760 2.180237 4.537539 2.758226 4.212614 6.310612 5.226524 5.205680 6.641531 7.770221 9.150771 3.676537 4.801296 2.529738 3.088654 0.000000 2.083637 3.352167 2.726626 4.159827 3.081854 1.107285 4.964678 4.278020 2.180224 4.292836 2.842425 4.268065 5.613449 5.321220 5.210138 6.716664 7.868702 9.234797 2.749367 4.901296 2.478504 3.692309 1.789499 0.000000 3.078655 3.260485 2.782086 2.180658 4.265715 4.388839 1.107560 2.805566 4.933913 4.805947 6.420919 7.279968 2.190576 8.754089 6.332386 9.748427 11.196909 12.256863 2.625732 3.082777 4.940492 4.734877 5.221138 4.589629 0.000000 4.068128 3.767197 3.546700 2.181365 4.733082 5.526430 1.108055 2.726280 6.185821 5.069941 7.711244 8.597236 2.177389 10.091746 6.484087 11.086354 12.551486 13.602754 3.739712 2.564902 5.658891 4.901162 6.131815 5.892042 1.774946 0.000000 3.245307 2.093864 3.445231 2.342859 4.274349 4.497890 3.075706 1.091465 5.044303 5.239323 6.470056 7.334877 4.489163 8.766982 6.354336 9.768013 11.187560 12.254582 4.308238 2.720576 5.063149 3.873681 4.712157 5.310232 3.408762 2.837612 0.000000 2.741894 3.333092 4.040365 4.892421 5.023479 2.169580 5.277414 4.476336 1.107919 6.330352 2.189142 2.815342 6.294754 4.263410 7.456049 5.288090 6.700989 7.825575 4.083567 5.912064 4.751359 5.421251 3.089730 2.491790 4.506902 5.948513 5.261211 0.000000 2.699934 2.630869 4.204001 4.821997 4.967483 2.161230 5.555787 3.932170 1.105943 6.460525 2.188761 2.824348 6.808561 4.262875 7.438872 5.291923 6.699289 7.826771 4.685899 5.726027 4.774938 4.990959 2.547511 3.079451 5.010742 6.040172 4.514892 1.775980 0.000000 4.159424 5.146445 2.804514 3.663799 2.176904 4.688183 4.309662 4.930423 6.140049 1.109787 7.027379 8.470881 3.847093 9.505199 2.182617 10.925847 12.028955 13.425698 2.509177 3.502733 2.509900 3.099067 4.878975 4.213198 4.744533 5.271245 5.859537 6.272102 6.702164 0.000000 4.251929 4.785174 2.807887 2.916222 2.186163 5.144989 3.737294 4.178029 6.593117 1.108391 7.675127 9.088144 3.414811 10.242064 2.178876 11.628674 12.816212 14.180259 3.024512 2.262780 3.090323 2.558664 5.218939 5.040111 4.521069 4.436244 4.885211 6.812136 6.885013 1.773120 0.000000 4.152048 4.569734 5.383857 6.470849 5.539734 2.799277 7.435607 5.853581 2.181746 6.970509 1.110422 2.178832 8.439412 2.807264 7.546670 4.249767 5.280041 6.682964 5.768398 7.202790 4.860667 5.597696 2.528382 3.197260 6.983014 8.111455 6.563994 3.102916 2.538435 7.160387 7.710420 0.000000 4.177185 5.008762 5.251366 6.521548 5.579025 2.799206 7.230768 6.233313 2.186693 6.837861 1.110972 2.179389 8.028967 2.814531 7.548468 4.255587 5.289129 6.691084 5.284733 7.347737 4.823026 5.974517 3.063576 2.623740 6.633684 8.046082 7.100955 2.552711 3.105552 6.746993 7.635613 1.777339 0.000000 5.175261 5.209201 6.644258 7.389534 7.277087 4.231200 8.015806 6.499078 2.792156 8.755483 2.178118 1.109894 9.216760 2.180361 9.595981 2.810517 4.253368 5.274472 6.964949 8.304166 6.836068 7.331949 4.421707 4.793272 7.329606 8.493127 6.984018 3.123831 2.587784 8.896704 9.312915 2.534922 3.093740 0.000000 5.204266 5.607576 6.545776 7.443685 7.313147 4.237631 7.837384 6.852805 2.804228 8.656367 2.180023 1.110065 8.853229 2.180342 9.601836 2.810432 4.254210 5.275510 6.578733 8.439214 6.813949 7.629218 4.752047 4.436972 7.009548 8.442357 7.500796 2.590049 3.154559 8.573788 9.258250 3.094555 2.532102 1.775208 0.000000 5.187109 5.520111 4.248163 3.549936 5.304782 6.457759 2.198860 4.744620 7.247055 5.071650 8.651756 9.611221 1.105354 11.024963 6.508204 12.070495 13.475505 14.566060 3.776820 3.780297 6.110819 5.894721 7.206294 6.385775 2.529508 2.526558 5.195421 6.801941 7.455243 4.780766 4.465391 9.196587 8.675474 9.769194 9.291715 0.000000 4.181497 4.865158 2.981072 2.860756 3.816702 5.287877 2.205174 4.301160 6.318709 3.479706 7.598352 8.739479 1.106030 10.052637 4.937224 11.239932 12.559260 13.765465 2.329201 3.079518 4.523563 4.591966 5.956954 5.043745 2.571198 3.109382 5.050028 6.013319 6.701741 3.046397 3.105290 8.062314 7.495950 9.023238 8.530981 1.784792 0.000000 4.956707 5.210797 3.717228 2.863691 4.354738 6.268205 2.198639 4.240501 7.335123 3.872405 8.715676 9.858713 1.106824 11.233885 5.167044 12.411885 13.776115 14.969203 3.555324 2.571917 5.320416 4.779996 6.775176 6.261892 3.114040 2.533424 4.667775 7.152969 7.494885 3.855741 3.020876 9.058231 8.774429 9.982752 9.736236 1.787773 1.785353 0.000000 6.610297 7.211483 7.798765 8.980367 8.130818 5.272895 9.618982 8.505102 4.255521 9.402570 2.814377 2.181033 10.486467 1.110461 10.019510 2.180251 2.812790 4.251818 7.830827 9.843188 7.341289 8.436757 5.395592 5.211222 8.917111 10.355212 9.246155 4.466193 4.801635 9.303453 10.216009 3.130851 2.588280 3.096415 2.536885 11.049643 9.980947 11.284728 0.000000 6.586800 6.905296 7.881067 8.934802 8.097983 5.267177 9.764195 8.221816 4.246832 9.493604 2.812359 2.180135 10.794592 1.110354 10.013703 2.180173 2.811941 4.250750 8.157593 9.726936 7.361557 8.168369 5.106479 5.517504 9.170141 10.395812 8.831023 4.794871 4.448768 9.601693 10.265166 2.578455 3.139912 2.535677 3.095792 11.453533 10.404430 11.497527 1.776207 0.000000 5.326295 5.792161 4.283313 4.751430 2.840787 5.712874 5.984515 5.489274 7.231281 2.197944 7.955000 9.466450 5.928089 10.366968 1.106238 11.851316 12.846745 14.302290 4.770198 4.098492 3.170337 2.622024 5.285946 5.643577 6.680383 6.621025 6.122746 7.780790 7.509840 3.108685 2.544980 7.649840 7.901631 9.696740 9.900821 6.998304 5.562536 5.522859 10.327729 10.131940 0.000000 6.058263 6.773815 4.776805 5.324919 3.535373 6.475667 6.216458 6.417383 8.014748 2.203468 8.742930 10.266769 5.721079 11.160538 1.105527 12.656192 13.640645 15.107123 4.869449 4.700618 3.805410 3.825515 6.272882 6.135454 6.899123 6.959012 7.146435 8.381183 8.464451 2.528486 2.524928 8.598027 8.500813 10.636285 10.562470 6.677065 5.160503 5.282207 10.974231 11.045154 1.787309 0.000000 5.255049 6.098695 4.284021 5.249932 2.834784 5.304389 6.364087 6.088215 6.820248 2.199195 7.329278 8.873362 6.192891 9.635932 1.106417 11.159378 12.057202 13.550791 4.462568 4.901066 2.603772 3.155040 4.949213 4.915970 6.838843 7.214910 6.932957 7.312398 7.343796 2.550783 3.106472 7.092087 7.042029 9.296987 9.262013 7.209260 5.533565 6.026948 9.420869 9.455199 1.785187 1.787123 0.000000 7.721450 7.786703 9.163481 9.963475 9.723460 6.670281 10.536177 9.070669 5.267478 11.176127 4.252789 2.809873 11.702884 2.180603 11.921190 1.110278 2.179783 2.802016 9.406206 10.881462 9.164745 9.790353 6.776388 7.062222 9.785261 11.005560 9.507248 5.458311 5.169407 11.259436 11.805376 4.443257 4.788896 2.581701 3.132767 12.196406 11.461858 12.510544 3.096104 2.536289 12.036513 12.958160 11.499584 0.000000 7.742816 8.060747 9.094102 10.005717 9.751951 6.675989 10.403244 9.329516 5.275784 11.100046 4.255181 2.811770 11.420800 2.181124 11.927060 1.110339 2.179747 2.802364 9.125645 10.986804 9.149513 10.016417 6.997818 6.826808 9.550107 10.968716 9.895324 5.173491 5.477274 11.007405 11.763867 4.785738 4.447782 3.135281 2.583575 11.819503 11.080348 12.316719 2.536346 3.096398 12.202714 12.898773 11.472275 1.775617 0.000000 9.121765 9.600262 10.359759 11.488571 10.694963 7.814534 12.081465 10.910496 6.687912 11.972761 5.285041 4.252525 12.987112 2.810329 12.534573 2.178436 1.109359 2.182283 10.391181 12.369739 9.891405 10.952033 7.883568 7.793525 11.323543 12.762943 11.565402 6.830394 7.052790 11.869155 12.794246 5.457449 5.170973 4.786230 4.445933 13.494553 12.500844 13.816413 2.582706 3.133315 12.813992 13.487647 11.885054 3.093628 2.533454 0.000000 9.103075 9.370959 10.420076 11.451273 10.668315 7.809030 12.195577 10.689617 6.680821 12.042587 5.282484 4.250790 13.235210 2.809308 12.528231 2.178203 1.109313 2.182370 10.637691 12.275743 9.904758 10.745093 7.687107 7.999771 11.522014 12.794163 11.234884 7.047999 6.816107 12.102433 12.831730 5.159192 5.466312 4.443150 4.785465 13.825223 12.839488 13.988842 3.133246 2.580736 12.655147 13.543659 11.910611 2.533636 3.093443 1.774658 0.000000 10.319505 10.399980 11.743999 12.574994 12.258051 9.220921 13.115806 11.680490 7.846187 13.688353 6.722902 5.315132 14.258543 4.283687 14.365252 2.843061 2.197803 1.106510 11.941357 13.494310 11.632595 12.331003 9.284494 9.525423 12.328318 13.579229 12.088437 7.982551 7.784971 13.734264 14.362562 6.841209 7.076387 5.197335 5.494976 14.712190 13.987272 15.091780 4.815349 4.472563 14.488999 15.394098 13.863652 2.615647 3.165128 3.108291 2.547528 0.000000 10.334112 10.606140 11.688312 12.607043 12.279870 9.223903 13.006756 11.881953 7.850289 13.625138 6.723360 5.314606 14.024895 4.283135 14.369664 2.841494 2.197823 1.106554 11.719068 13.578369 11.619859 12.511322 9.447340 9.350289 12.139429 13.547131 12.395723 7.787676 7.992106 13.526454 14.327248 7.068993 6.848142 5.493082 5.197804 14.397609 13.673090 14.928940 4.473776 4.813909 14.627632 15.343409 13.840632 3.162036 2.614229 2.548818 3.108405 1.785497 0.000000 11.154227 11.421275 12.495865 13.486510 12.897569 9.928967 14.052782 12.729451 8.664327 14.251841 7.364466 6.099157 15.079652 4.782796 14.832812 3.540466 2.205497 1.105722 12.605112 14.389155 12.156082 13.051419 9.965192 10.061357 13.263780 14.621496 13.245911 8.798770 8.797555 14.216997 15.020401 7.462932 7.472008 6.265331 6.266128 15.548878 14.690770 15.921371 4.941389 4.940803 15.027756 15.823698 14.220367 3.819504 3.818886 2.530807 2.532278 1.787558 1.787598 0.000000 C16H32N2 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,13,17,10,7,16,14,12,11,9,5,6,8,4,3,2,1/CRV:14.3,17.2/rA:50NN2CCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s4;s2s4;s6;s5;s9;s11;s7;s12;s10;s14;s16;s17;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7960071 0.0985250 0.0919235 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= 72864 LenC2= 11652 LenP2D= 35705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.49D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 227 227 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.873118701612 -737.014712048575 -0.141593346963 -737.291896011421 -0.277183962846 -737.257475748130 0.034420263292 -737.331657108494 -0.074181360364 -737.333267523459 -0.001610414965 -737.333306259370 -0.000038735910 -737.333328288221 -0.000022028851 -737.333543267835 -0.000214979614 -737.333544803147 -0.000001535312 -737.333544747134 0.000000056014 -737.333544909691 -0.000000162557 -737.333544915500 -0.000000005809 -737.333544915728 -0.000000000229 -737.333544915837 -0.000000000109 -737.333544915870 -0.000000000032 -737.333544916 16 7.332708430005e+02 -4.299441693241e+03 1.534335244384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200602 IEndB= 200602 NGot= 402653184 MDV= 402529003 LenX= 402529003 LenY= 402469026 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652436 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.27D+02 8.08D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.26D+02 2.93D+00. 150 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.41D-01 2.51D-02. 148 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.17D-05 4.05D-04. 55 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.20D-09 1.81D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.09D-14 1.39D-08. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 7.78D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 657 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.701 -6.580 176.450 -1.159 -6.285 155.000 321.148 -24.235 279.976 13.755 -22.743 281.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4491S Sun Mar 4 09:40:43 2018 -14.01422 -14.01237 -9.93052 -9.91761 -9.90619 -9.90446 -9.89538 -9.89350 -9.89162 -9.88425 -9.88420 -9.88302 -9.88213 -9.88020 -9.88007 -9.87995 -9.87731 -9.87504 -0.91785 -0.75430 -0.73650 -0.72051 -0.70358 -0.69519 -0.66824 -0.65216 -0.61823 -0.60842 -0.57375 -0.55467 -0.53237 -0.52594 -0.51232 -0.50589 -0.50422 -0.48046 -0.44424 -0.42289 -0.41869 -0.40977 -0.40596 -0.39378 -0.38366 -0.37949 -0.37154 -0.36777 -0.36230 -0.35835 -0.34535 -0.34458 -0.33909 -0.33203 -0.32234 -0.31709 -0.31306 -0.30757 -0.30357 -0.30027 -0.29286 -0.29122 -0.28879 -0.28488 -0.28263 -0.27697 -0.27239 -0.27199 -0.26851 -0.26615 -0.25455 -0.21316 -0.15433 -0.02286 0.07847 0.08104 0.08487 0.08967 0.09052 0.09508 0.09843 0.11031 0.11413 0.11475 0.11883 0.12586 0.13104 0.13620 0.14148 0.14297 0.14764 0.15087 0.15186 0.15679 0.15870 0.16785 0.16829 0.17117 0.17444 0.17710 0.17953 0.18206 0.18292 0.18605 0.18799 0.19185 0.19709 0.20050 0.20426 0.20681 0.20995 0.21461 0.21887 0.22241 0.23238 0.23396 0.23720 0.24441 0.24640 0.24823 0.25692 0.26593 0.26933 0.27341 0.27454 0.27956 0.28410 0.29143 0.29418 0.30701 0.31351 0.31554 0.31842 0.32310 0.32387 0.32476 0.33860 0.34142 0.34749 0.35397 0.36261 0.37437 0.37672 0.37832 0.38264 0.38899 0.39912 0.40378 0.42317 0.42786 0.42946 0.45300 0.45668 0.46037 0.47133 0.48112 0.48263 0.49184 0.50142 0.50347 0.52234 0.52995 0.53074 0.53601 0.54608 0.56001 0.58072 0.58938 0.60881 0.61648 0.63503 0.65206 0.69028 0.71042 0.74189 0.79790 0.80308 0.84441 0.85247 0.87680 0.88780 0.88880 0.90805 0.92710 0.95699 0.95881 0.97121 0.97402 0.98719 0.99026 1.00000 1.00365 1.01071 1.02101 1.02557 1.04628 1.05910 1.06660 1.07742 1.08522 1.08779 1.09459 1.10004 1.10974 1.12313 1.13021 1.13559 1.14434 1.15089 1.16181 1.17127 1.18113 1.18398 1.19495 1.20424 1.21577 1.23170 1.23822 1.28760 1.30996 1.31250 1.33015 1.41362 1.42011 1.45083 1.50608 1.53359 1.64095 22.46412 22.49332 22.51864 22.55898 22.58834 22.59507 22.60270 22.62637 22.64618 22.65481 22.67195 22.67605 22.67846 22.69200 22.69780 22.70232 31.49668 31.53927 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.138190 0.010929 -0.113393 -0.139801 -0.387628 -0.376607 -0.392127 -0.379588 -0.390052 -0.344074 -0.374555 -0.379857 -0.690337 -0.372546 -0.695466 -0.352855 -0.356733 -0.696607 0.219322 0.200631 0.206832 0.209619 0.202226 0.206706 0.223885 0.204498 0.250098 0.199475 0.233797 0.191959 0.200781 0.190505 0.184491 0.195798 0.192461 0.219780 0.212778 0.207553 0.187738 0.189258 0.213450 0.217241 0.209461 0.188613 0.187646 0.194114 0.194806 0.210059 0.209530 0.214375 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 N N C C C C C C C C C C C C C C C C -0.138190 0.010929 0.105929 0.060830 0.028823 0.032325 0.036257 -0.129491 0.043220 0.048665 0.000441 0.008403 -0.050227 0.004451 -0.055314 0.023405 0.032187 -0.062643 0.00000 6.37084513e-01 5.03206222e-01 -4.97073300e-01 2.36701331e+02 -6.57977075e+00 1.76450032e+02 -1.15877294e+00 -6.28543946e+00 1.55000434e+02 -4.5016 -0.0007 0.0015 0.0016 1.7246 9.4939 21.2946 26.9774 43.9274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1190 26.8652 43.8173 49.1550 58.5779 68.6823 81.1283 88.3501 92.2468 95.9563 120.5459 135.7395 142.9991 149.7125 156.7165 185.5592 194.3082 205.1501 228.4676 235.5244 248.7633 263.3929 301.9651 327.7147 340.4223 386.7790 423.3132 448.5460 493.8736 516.4842 553.7185 690.5075 722.0377 728.6396 730.8209 737.0801 751.0929 764.1617 795.6337 803.7843 838.7221 850.3948 860.4491 887.6252 899.4281 905.0507 928.9256 939.7847 969.7335 983.9231 998.5803 1013.1003 1017.6288 1031.7444 1048.4930 1056.8560 1058.3542 1068.5955 1077.3821 1079.0374 1082.1609 1098.4019 1110.7364 1122.5425 1149.6839 1158.4814 1186.8373 1203.4439 1217.5335 1225.7070 1234.4138 1235.6555 1246.2760 1257.6965 1259.1779 1267.2137 1270.8539 1279.5499 1287.7786 1289.5040 1291.8751 1298.8208 1301.7341 1305.0193 1316.9496 1327.4966 1336.1546 1339.1004 1351.7806 1353.5989 1355.4436 1373.6337 1386.8461 1387.9361 1389.0554 1461.9869 1462.5559 1462.6586 1466.0447 1467.7392 1468.6703 1472.9281 1474.1131 1474.3874 1476.3511 1477.7649 1481.0979 1482.2204 1487.1599 1487.7128 1490.7682 1527.5605 2905.6715 2948.1522 2950.7060 2953.7158 2961.4736 2964.2510 2968.4512 2971.0561 2971.3469 2972.7193 2973.4027 2980.4295 2983.7581 2987.9714 2990.3822 2992.3428 2993.5440 3003.5107 3008.1909 3014.2022 3022.1821 3032.1830 3037.0482 3038.0019 3062.4639 3067.0064 3068.0734 3069.9738 3070.1178 3072.0244 3072.3808 3188.8176 3.7094 3.8662 3.5439 1.5598 3.3589 2.7121 2.1787 1.6610 2.0462 2.2042 2.7837 1.7480 2.4297 2.1758 3.0520 2.3401 2.4704 2.5598 1.1202 1.1835 1.9521 2.8008 3.0659 3.0414 3.3982 2.8860 3.6895 3.0247 3.1097 2.9254 5.2250 3.8502 1.0611 1.0806 1.2236 1.2207 1.1164 1.3260 1.2039 2.3828 2.2186 3.0651 1.2456 1.8905 1.7241 1.6576 1.6618 1.4616 2.1488 3.8566 2.2786 1.4094 3.8240 2.5950 2.0181 2.0843 2.0807 2.4855 2.3161 2.3777 2.1316 1.9577 2.1077 2.7568 2.1270 1.8310 1.7730 1.6464 1.3256 1.4095 1.4375 1.2909 1.2838 1.5542 1.6105 1.4072 1.4101 1.0262 1.2667 1.0911 1.1300 1.1380 1.2745 1.2036 1.4687 1.4206 1.4022 1.4477 1.5261 1.6321 1.6523 1.4538 1.2081 1.2172 1.2109 1.0714 1.0733 1.0723 1.0720 1.0702 1.0782 1.0641 1.0766 1.0488 1.0426 1.0421 1.0807 1.0558 1.0793 1.0883 1.0975 7.2198 1.0681 1.0588 1.0587 1.0590 1.0592 1.0587 1.0587 1.0377 1.0366 1.0521 1.0423 1.0614 1.0941 1.0789 1.0839 1.0835 1.0856 1.1008 1.0973 1.0908 1.1039 1.1009 1.1030 1.1044 1.1026 1.1008 1.1007 1.0993 1.1006 1.0995 1.0990 1.0951 0.0010 0.0016 0.0040 0.0022 0.0068 0.0075 0.0084 0.0076 0.0103 0.0120 0.0238 0.0190 0.0293 0.0287 0.0442 0.0475 0.0550 0.0635 0.0345 0.0387 0.0712 0.1145 0.1647 0.1924 0.2320 0.2544 0.3895 0.3585 0.4469 0.4598 0.9439 1.0816 0.3259 0.3380 0.3850 0.3908 0.3711 0.4562 0.4490 0.9070 0.9195 1.3060 0.5434 0.8776 0.8217 0.8000 0.8448 0.7605 1.1906 2.1998 1.3387 0.8523 2.3331 1.6275 1.3071 1.3717 1.3731 1.6722 1.5840 1.6311 1.4708 1.3916 1.5321 2.0467 1.6564 1.4478 1.4715 1.4049 1.1578 1.2477 1.2906 1.1613 1.1748 1.4485 1.5044 1.3314 1.3418 0.9899 1.2377 1.0690 1.1111 1.1310 1.2725 1.2077 1.5007 1.4750 1.4750 1.5295 1.6430 1.7619 1.7885 1.6162 1.3690 1.3816 1.3766 1.3493 1.3527 1.3517 1.3575 1.3583 1.3703 1.3602 1.3784 1.3432 1.3388 1.3409 1.3968 1.3666 1.4065 1.4192 1.4371 9.9259 5.3130 5.4220 5.4309 5.4438 5.4732 5.4808 5.4963 5.3971 5.3922 5.4777 5.4293 5.5551 5.7392 5.6754 5.7106 5.7162 5.7321 5.8506 5.8504 5.8393 5.9404 5.9634 5.9940 6.0058 6.0928 6.1010 6.1044 6.1041 6.1120 6.1136 6.1122 6.5607 0.2148 0.1758 0.3033 0.0105 0.1356 0.1516 0.0188 0.0323 0.0716 0.0116 0.7042 0.3082 0.0795 0.0749 0.2607 0.3242 3.8747 0.3771 0.0011 0.6061 0.6813 9.2671 0.0859 0.9399 2.0580 2.3334 3.9063 1.1229 3.9772 13.9762 5.5242 3.5528 14.7249 0.1360 1.9144 31.6329 3.5033 7.3091 0.2252 4.7058 14.8372 19.3758 2.5300 3.2728 8.5740 4.2430 1.3331 2.6471 30.2618 9.5392 8.1472 6.2288 0.0518 1.7985 4.7308 0.5351 3.3984 1.1353 4.3139 0.9068 1.9859 4.0177 11.1765 5.5489 0.9456 31.1718 8.8308 8.7556 4.5675 2.9663 5.2822 16.0190 2.0821 4.5269 9.9162 0.8832 18.3141 0.5763 8.1327 1.6267 0.8193 1.9192 0.1507 1.6220 22.6298 1.5838 2.0977 4.4184 7.6870 0.4225 0.2784 7.2453 13.6619 11.2881 9.3417 0.1648 0.0237 0.6632 2.6251 0.2448 1.0462 9.6736 2.0088 13.7136 12.2226 13.1491 0.2915 13.2852 6.8075 5.3453 27.9848 21.9103 70.2801 9.7368 3.6777 0.0965 31.4146 10.8945 136.2742 24.8731 36.8709 37.6744 66.5448 16.6057 1.7053 20.2170 28.3338 25.7584 37.6105 4.1635 3.6882 12.8121 0.4867 4.6185 45.1324 94.3870 61.5143 45.3581 104.8986 57.2107 97.4109 60.3529 42.6392 5.9549 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 0.09 0.06 0.02 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 0.03 0.00 0.01 0.00 0.03 0.14 -0.08 -0.01 -0.08 0.06 0.01 0.01 0.00 0.03 0.16 0.00 0.00 -0.05 0.00 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