Gaussian 09 GINC-KIMIK2029 CBGUSER 000184396 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.21120319999983 0 1 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25957.inp" -scrdir="/scratch/" chk=000184396.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 000184396 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 22 5 42 6 43 5 7 8 9 17 7 10 19 16 11 12 10 20 21 13 18 14 24 25 15 26 27 15 28 29 30 31 18 32 33 34 35 36 37 38 39 22 40 23 41 23 44 1.3349 1.4452 0.9815 1.4434 0.9782 1.5284 1.4061 1.4116 1.5284 1.5293 1.5252 1.5149 1.5345 1.3976 1.4124 1.5055 1.4017 1.4004 1.4027 1.5064 1.402 1.5318 1.1122 1.1135 1.5323 1.1119 1.1096 1.5305 1.1059 1.1071 1.1056 1.1075 1.3927 1.0897 1.099 1.0979 1.1004 1.0893 1.0944 1.1023 1.0969 1.3957 1.0926 1.3956 1.0942 1.3988 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 2 2 2 4 4 9 3 3 3 7 7 10 4 4 6 4 4 11 5 5 10 6 6 9 8 8 13 8 8 8 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 7 7 18 5 5 5 33 33 34 11 11 16 6 6 6 37 37 38 9 9 22 10 10 23 1 1 20 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 8 4 9 17 9 17 17 7 10 19 10 19 19 6 16 16 11 12 12 10 20 20 9 21 21 13 18 18 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 18 32 32 33 34 35 34 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 20 23 23 22 44 44 110.3682 111.0604 118.41 121.8732 119.6949 110.452 107.1026 104.2714 112.7986 111.2382 110.559 110.8511 104.3391 108.8209 111.7062 109.8642 111.1161 120.4937 120.2996 119.1581 119.4377 120.6943 119.8673 120.6407 119.3995 119.9568 118.7689 120.6123 120.6145 122.8421 119.8975 117.241 113.7289 108.7172 110.2958 109.5961 109.5397 104.5565 113.9331 108.2187 109.8609 109.4138 109.3495 105.7364 110.0963 109.8334 110.1136 110.5225 110.0958 106.1085 110.064 110.062 110.0082 110.6133 109.9373 106.0853 120.0712 120.0926 119.8333 110.7939 110.9295 110.9438 107.1008 108.4271 108.5174 120.4472 120.0208 119.5293 112.0252 110.9506 110.7504 107.3424 107.9092 107.6772 118.0199 120.1393 121.8409 120.3623 119.1456 120.4878 118.3152 118.4009 123.2838 117.7513 120.8799 121.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 43 43 43 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 4 4 17 17 2 2 2 4 4 4 9 9 9 3 3 10 10 19 19 3 3 7 7 19 19 3 3 3 7 7 7 10 10 10 4 4 6 6 4 4 12 12 4 4 4 11 11 11 5 5 20 20 5 5 10 10 6 6 9 9 8 8 8 18 18 18 8 8 13 13 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 7 7 32 32 9 9 40 40 10 10 41 41 1 1 20 20 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 11 11 12 12 12 12 12 12 10 10 10 10 20 20 20 20 21 21 21 21 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 4 9 17 7 10 19 2 9 17 2 9 17 6 16 6 16 11 12 11 12 10 20 10 20 10 20 33 34 35 33 34 35 33 34 35 4 16 4 16 4 16 9 21 9 21 9 21 37 38 39 37 38 39 37 38 39 18 32 18 32 13 18 13 18 14 24 25 14 24 25 6 21 6 21 22 40 22 40 23 41 23 41 15 26 27 15 26 27 16 36 16 36 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 11 36 11 36 1 23 1 23 22 44 22 44 21 44 21 44 61.3886 -61.8031 -179.0215 62.1498 -177.4621 -58.7784 -147.5895 -27.7731 97.1201 34.1199 153.9363 -81.1705 -5.2511 177.3044 173.0778 -4.3667 -177.7091 2.0034 4.0216 -176.2659 151.9115 -28.7195 30.1824 -150.4486 -95.0801 84.2889 -62.1671 56.6486 177.3432 56.8898 175.7055 -63.5999 -176.9695 -58.1538 62.5408 152.3294 -30.1972 36.4256 -146.101 -87.3612 90.1123 -153.8132 26.9426 -33.9995 146.7563 89.0786 -90.1656 67.8672 -172.1858 -52.6633 -53.6649 66.282 -174.1955 -177.7952 -57.8483 61.6742 1.673 -177.7017 -175.8055 4.8199 -179.3822 -1.0346 0.9029 179.2505 160.8013 -76.804 37.2903 -19.4875 102.9073 -142.9985 1.4086 -179.3472 -177.9569 1.2873 179.692 -0.2949 -0.9346 179.0785 178.5059 -2.2451 -0.7243 178.5247 -13.4064 108.5269 -136.4819 168.2047 -69.862 45.1292 -1.6698 178.9274 176.7688 -2.634 49.9636 171.8884 -71.6116 -71.9454 49.9794 166.4793 173.8851 -64.1901 52.3099 43.4928 165.6605 -77.7949 -77.7787 44.3891 160.9336 166.8465 -70.9857 45.5588 -62.1735 175.9857 59.1566 176.3114 54.4706 -62.3585 59.4123 -62.4285 -179.2576 1.3624 -179.2319 -179.2613 0.1444 -179.9247 0.0388 0.062 -179.9745 -0.1626 179.7591 -179.4014 0.5203 -179.5264 0.5523 0.5101 -179.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16290 NPrTT= 83167 LenC2= 14562 LenP2D= 46811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00308 0.00329 0.00546 0.00623 0.00708 0.00970 0.01101 0.01135 0.01239 0.01342 0.01365 0.01555 0.01607 0.02045 0.02085 0.02093 0.02107 0.02114 0.02124 0.02125 0.02134 0.02139 0.02248 0.02584 0.02938 0.03561 0.03938 0.04338 0.04722 0.04937 0.05327 0.05510 0.05540 0.05604 0.05736 0.05775 0.06079 0.06634 0.07153 0.07231 0.07738 0.07906 0.08331 0.08682 0.09230 0.09382 0.09720 0.09828 0.11693 0.12152 0.14564 0.15270 0.15614 0.15758 0.15966 0.15995 0.15999 0.16000 0.16001 0.16019 0.16027 0.16058 0.16115 0.16567 0.17327 0.18354 0.19159 0.19245 0.19876 0.22455 0.22587 0.23496 0.24120 0.24306 0.24976 0.25055 0.25131 0.26550 0.28087 0.28322 0.28434 0.28720 0.28788 0.29667 0.30254 0.30798 0.30962 0.31906 0.32279 0.32395 0.32445 0.32643 0.32875 0.32940 0.33046 0.33071 0.33531 0.33812 0.33913 0.34004 0.34183 0.34343 0.34460 0.34661 0.34800 0.34911 0.34964 0.35560 0.37348 0.38881 0.39195 0.40978 0.41941 0.43001 0.44392 0.45065 0.45368 0.45933 0.46283 0.46704 0.48730 0.49020 0.51357 0.52562 0.54746 RFO step: Lambda=-5.31541706D-07. 1 2 3 0.00182887 0.00000169 0.00000000 0.00000139 0.00000057 0.00000057 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 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 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 2.66887 2.81399 1.87506 2.80717 1.87105 2.92694 2.69120 2.72640 2.90933 2.93183 2.91031 2.87783 2.94480 2.67123 2.69679 2.90337 2.67231 2.68116 2.67734 2.89240 2.67401 2.91666 2.09400 2.07817 2.91030 2.09874 2.09263 2.90961 2.09105 2.09619 2.09062 2.09484 2.64647 2.06853 2.08139 2.08543 2.08355 2.07358 2.09279 2.08409 2.08751 2.64450 2.06530 2.66183 2.06497 2.65659 2.06671 1.87836 1.89758 2.07300 2.11772 2.09195 1.93767 1.86736 1.81817 1.96947 1.95587 1.90727 1.93993 1.84612 1.88134 1.95328 1.91435 1.92669 2.14262 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-3.12272 2.56002 -0.60640 0.42439 -2.74203 -1.76480 1.35197 -1.18784 0.90992 2.99248 0.90834 3.00610 -1.19452 3.10487 -1.08055 1.00201 2.57453 -0.62386 0.51518 -2.68321 -1.62950 1.45530 -2.59871 0.57321 -0.48343 2.68849 1.65433 -1.45693 1.10159 -3.10153 -1.00400 -1.01365 1.06642 -3.11924 3.10924 -1.09387 1.00365 0.02701 -3.08426 -3.05958 0.11234 -3.11207 0.00590 0.04253 -3.12269 2.77355 -1.40325 0.59273 -0.38154 1.72485 -2.56236 0.02670 3.13795 -3.08970 0.02155 -3.12694 0.03245 -0.00939 -3.13319 3.09417 -0.07793 -0.01713 3.09396 -0.24611 1.86717 -2.41593 2.91853 -1.25138 0.74871 -0.02841 3.11717 3.09103 -0.04657 0.92283 3.04853 -1.18710 -1.19028 0.93542 2.98298 3.11197 -1.04552 1.00204 0.76457 2.90145 -1.32363 -1.34271 0.79418 2.85228 2.92002 -1.22629 0.83182 -1.11010 3.05130 0.99088 3.06680 0.94502 -1.11540 1.00881 -1.11297 3.10979 0.01201 -3.13360 3.12346 -0.02215 -3.14097 -0.00779 -0.01724 3.11594 0.00036 3.13427 -3.11012 0.02379 -3.13774 0.01140 0.01228 -3.12177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000031 0.006601 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.340031e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 22 5 42 6 43 5 7 8 9 17 7 10 19 16 11 12 10 20 21 13 18 14 24 25 15 26 27 15 28 29 30 31 18 32 33 34 35 36 37 38 39 22 40 23 41 23 44 1.4123 1.4891 0.9922 1.4855 0.9901 1.5489 1.4241 1.4427 1.5396 1.5515 1.5401 1.5229 1.5583 1.4136 1.4271 1.5364 1.4141 1.4188 1.4168 1.5306 1.415 1.5434 1.1081 1.0997 1.5401 1.1106 1.1074 1.5397 1.1065 1.1093 1.1063 1.1085 1.4005 1.0946 1.1014 1.1036 1.1026 1.0973 1.1075 1.1029 1.1047 1.3994 1.0929 1.4086 1.0927 1.4058 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 6 5 5 7 2 2 2 4 4 9 3 3 3 7 7 10 4 4 6 4 4 11 5 5 10 6 6 9 8 8 13 8 8 8 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 7 7 18 5 5 5 33 33 34 11 11 16 6 6 6 37 37 38 9 9 22 10 10 23 1 1 20 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 8 4 9 17 9 17 17 7 10 19 10 19 19 6 16 16 11 12 12 10 20 20 9 21 21 13 18 18 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 18 32 32 33 34 35 34 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 20 23 23 22 44 44 107.6219 108.7235 118.774 121.3363 119.86 111.0204 106.9918 104.1734 112.8424 112.0631 109.2785 111.1499 105.7749 107.7926 111.9146 109.6842 110.3913 122.763 119.6957 117.4635 119.1813 122.7243 118.0897 122.5079 117.9829 119.4938 120.0905 119.9232 119.9631 123.3318 119.6462 117.0088 113.6963 108.8607 111.086 108.192 110.1929 104.3393 114.3781 108.0115 109.0272 108.641 110.5453 105.8611 110.1106 108.9974 110.3016 110.8473 109.4482 107.0904 109.0263 109.9875 110.222 111.4149 109.0377 107.1341 120.5202 120.0345 119.4229 111.3311 109.2151 110.5913 108.8428 108.3256 108.4712 121.0355 119.1014 119.8627 110.256 111.4405 109.8829 107.4061 109.3959 108.3941 118.9037 120.3581 120.7304 121.0857 118.4632 120.4274 118.4962 118.5536 122.9485 117.5932 122.0389 120.3664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 42 42 42 43 43 43 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 4 4 17 17 2 2 2 4 4 4 9 9 9 3 3 10 10 19 19 3 3 7 7 19 19 3 3 3 7 7 7 10 10 10 4 4 6 6 4 4 12 12 4 4 4 11 11 11 5 5 20 20 5 5 10 10 6 6 9 9 8 8 8 18 18 18 8 8 13 13 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 7 7 32 32 9 9 40 40 10 10 41 41 1 1 20 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 11 11 12 12 12 12 12 12 10 10 10 10 20 20 20 20 21 21 21 21 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 4 9 17 7 10 19 2 9 17 2 9 17 6 16 6 16 11 12 11 12 10 20 10 20 10 20 33 34 35 33 34 35 33 34 35 4 16 4 16 4 16 9 21 9 21 9 21 37 38 39 37 38 39 37 38 39 18 32 18 32 13 18 13 18 14 24 25 14 24 25 6 21 6 21 22 40 22 40 23 41 23 41 15 26 27 15 26 27 16 36 16 36 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 11 36 11 36 1 23 1 23 22 44 22 44 21 44 21 61.4413 -62.0823 -177.7557 82.6701 -155.6528 -37.5591 -142.5267 -22.4222 101.4466 39.4574 159.562 -76.5692 -4.1316 179.1577 173.9143 -2.7965 179.835 -0.9723 1.8404 -178.9669 146.6838 -34.7511 24.2917 -157.1432 -101.0986 77.4665 -68.243 51.9746 171.2733 51.8599 172.0775 -68.6238 177.6997 -62.0826 57.2161 147.4108 -35.8092 29.3875 -153.8326 -93.4865 83.2934 -148.7796 32.9731 -27.5962 154.1565 94.8757 -83.3717 63.0876 -177.7363 -57.5689 -58.0609 61.1151 -178.7174 178.1685 -62.6554 57.512 1.5547 -176.711 -175.3282 6.4061 -178.2794 0.3547 2.4904 -178.8755 158.9129 -80.4084 33.9359 -21.886 98.7927 -146.863 1.5025 179.7492 -177.0417 1.205 -179.1267 1.8766 -0.5169 -179.5136 177.2853 -4.478 -0.9643 177.2724 -14.1299 106.9577 -138.452 167.2025 -71.7098 42.8804 -1.6271 178.5944 177.092 -2.6865 52.8484 174.6431 -68.0499 -68.2052 53.5895 170.8965 178.302 -59.9033 57.4038 43.7866 166.2255 -75.8656 -76.9528 45.486 163.395 167.2964 -70.2647 47.6442 -63.5561 174.868 56.8272 175.7545 54.1786 -63.8622 57.8525 -63.7234 178.2358 0.6752 -179.548 178.9514 -1.2717 -179.9686 -0.4468 -0.9757 178.5461 0.0243 179.5797 -178.1779 1.3775 -179.7871 0.6497 0.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876738 0.000000 6.147702 5.447111 0.000000 6.074001 2.442962 3.709203 0.000000 4.874145 1.445171 4.231527 1.528383 0.000000 5.605447 4.238723 1.443393 2.545531 2.909910 0.000000 6.331852 3.673326 2.444730 1.406092 2.521505 1.525176 0.000000 7.210240 2.881705 4.856983 1.411560 2.570380 3.836732 2.436400 0.000000 3.610231 2.392385 3.610535 2.546004 1.528359 2.510683 2.865832 3.830177 0.000000 4.091031 3.663086 2.336962 2.922150 2.546409 1.514905 2.515981 4.316715 1.401676 0.000000 8.348933 4.248894 5.039838 2.438699 3.856509 4.325972 2.803627 1.412441 4.939134 5.127497 0.000000 7.471317 2.645061 6.213361 2.535496 2.987467 5.074934 3.820834 1.505536 4.427763 5.269890 2.525782 0.000000 9.648044 5.260555 6.491901 3.843054 5.133713 5.827889 4.307720 2.563563 6.327150 6.613490 1.506358 2.979461 0.000000 8.990421 4.135170 7.387312 3.838572 4.471843 6.317717 4.949781 2.543471 5.934788 6.699544 2.865463 1.531832 2.509826 0.000000 9.699544 5.018475 7.500148 4.324004 5.286924 6.665614 5.171763 2.917406 6.611109 7.188829 2.547473 2.509967 1.532262 1.530473 0.000000 7.593693 4.809349 2.803757 2.431738 3.815822 2.521231 1.397611 2.812071 4.228193 3.738361 2.425716 4.317289 3.777669 5.116234 4.968709 0.000000 5.480843 2.348799 5.034084 2.523497 1.529283 3.595944 3.401220 3.307600 2.513198 3.396703 4.575277 3.431991 5.728310 4.697566 5.806988 4.636184 0.000000 8.501646 5.035080 4.181253 2.805117 4.332455 3.806077 2.417380 2.436085 5.086984 4.884280 1.401956 3.813163 2.483531 4.252392 3.821501 1.392738 5.115189 0.000000 6.298282 4.959064 2.422231 3.317831 3.515528 1.534509 2.504272 4.504280 3.320012 2.514874 4.998005 5.631334 6.427353 6.751936 7.281515 3.319462 3.539524 4.510364 0.000000 2.344654 2.722960 4.724952 3.788105 2.529502 3.803293 4.237069 4.923294 1.400409 2.426148 6.117165 5.228181 7.421494 6.755538 7.507076 5.570251 3.281669 6.374832 4.539392 0.000000 3.606475 4.780008 2.663425 4.294149 3.839481 2.535071 3.758855 5.666871 2.436128 1.402681 6.410314 6.607077 7.895251 8.057857 8.495709 4.806091 4.619589 6.036572 3.354992 2.815430 0.000000 1.334932 4.089286 4.853417 4.894896 3.800995 4.270642 5.038977 6.117108 2.396962 2.756116 7.200404 6.556442 8.560695 8.088119 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2.165434 4.637113 5.575023 3.110530 1.108097 3.492004 2.162857 2.814054 4.852631 4.005195 4.358531 6.461962 5.282235 6.845680 6.596510 7.308917 0.000000 7.231063 2.414865 6.553483 2.795421 2.742872 5.274625 4.180825 2.187609 4.261303 5.275303 3.403248 1.099722 3.968199 2.182508 3.486170 4.905798 2.735394 4.597864 5.763994 4.949266 6.612885 6.338522 7.088389 1.743810 0.000000 10.609463 6.089800 6.975302 4.435959 5.740556 6.272462 4.798845 3.215209 7.004103 7.225500 2.151136 3.600283 1.110606 2.877527 2.167639 4.153321 6.052772 2.863983 6.617037 8.216726 8.581096 9.401128 9.600227 4.305968 4.411676 0.000000 10.507755 6.123025 6.781941 4.578913 5.957563 6.339596 4.835382 3.397890 7.058168 7.218644 2.161974 3.902013 1.107371 3.470848 2.189771 4.048788 6.676066 2.678304 7.047500 8.221399 8.480466 9.322336 9.472958 4.193864 4.939466 1.769737 0.000000 9.547690 4.615194 8.443337 4.754530 5.142154 7.334251 5.978384 3.515804 6.641732 7.556598 3.947893 2.172209 3.481937 1.106535 2.192657 6.217351 5.202159 5.358702 7.852440 7.329212 8.915764 8.708340 9.449513 2.440486 2.508007 3.837281 4.341382 0.000000 9.625309 4.819260 7.627652 4.134040 4.808479 6.501931 5.142896 2.906590 6.322837 7.011002 3.086647 2.191042 2.721497 1.109258 2.176799 5.229972 4.675490 4.361886 6.760159 7.262909 8.423973 8.611124 9.159506 3.086344 2.513387 2.653714 3.785070 1.782221 0.000000 11.106105 6.220720 8.605055 5.472403 6.442952 7.802749 6.277202 4.030246 7.844092 8.411664 3.513172 3.500998 2.181850 2.199652 1.106307 5.937106 6.785540 4.681965 8.369413 8.797505 9.776274 10.088877 10.562821 3.788209 4.349782 2.412823 2.598003 2.519328 2.559451 0.000000 9.812231 5.054584 7.682812 4.582698 5.477307 6.951406 5.456014 3.233930 6.752705 7.367292 2.974121 2.729681 2.186526 2.170955 1.108542 5.279237 6.158472 4.187992 7.801290 7.608468 8.657679 8.846581 9.347071 2.561690 3.750221 3.078608 2.459391 2.545613 3.088533 1.781962 0.000000 8.227079 5.822479 2.490576 3.446985 4.736012 2.707318 2.178358 3.937667 4.886483 4.106249 3.436201 5.472840 4.672171 6.221421 5.982122 1.094618 5.584188 2.159999 3.318130 6.250328 4.996792 6.830979 6.334387 5.920345 5.987685 4.918961 4.735942 7.284547 6.244292 6.838845 6.222816 0.000000 6.450839 2.721430 5.955372 2.777544 2.205300 4.496242 3.880125 3.038660 3.492506 4.425158 4.270150 2.882654 5.206968 3.888991 5.158743 4.894894 1.101424 5.051139 4.539154 4.205911 5.697810 5.506218 6.175023 3.594093 2.021757 5.402865 6.209083 4.328237 3.731309 6.001472 5.583820 5.840545 0.000000 4.895809 2.551840 5.981065 3.513104 2.179873 4.553827 4.453040 4.257256 2.765945 3.912794 5.604078 4.162916 6.710400 5.407268 6.638929 5.744883 1.103559 6.218938 4.659807 2.935802 4.897160 4.142542 5.013831 4.515002 3.276989 7.041275 7.626647 5.714801 5.430094 7.554339 6.863859 6.575295 1.793354 0.000000 5.683316 3.376877 4.896151 2.898513 2.196797 3.422104 3.417951 3.817247 2.746494 3.308863 4.904008 4.262418 6.137334 5.391662 6.450145 4.601791 1.102570 5.220768 3.121789 3.575332 4.435043 4.606744 5.004714 4.908827 3.622398 6.291770 7.031120 5.990945 5.185415 7.358084 6.858245 5.315281 1.786743 1.790113 0.000000 9.775638 6.184531 4.852475 3.927775 5.476216 4.691334 3.436033 3.447014 6.212633 5.910844 2.171788 4.712855 2.675143 4.879693 4.174466 2.166941 6.237680 1.097290 5.260172 7.557914 7.045985 8.441643 8.255914 5.198747 5.535597 2.848457 2.472994 5.951371 4.915190 4.809491 4.523346 2.484642 6.066215 7.296971 6.241714 0.000000 7.483035 5.912843 2.736600 3.828271 4.452167 2.202228 2.764449 4.789267 4.367753 3.492027 4.908166 6.118911 6.253650 7.005525 7.348140 3.006643 4.602952 4.140835 1.107457 5.645383 4.265196 6.111163 5.566773 6.804310 6.137201 6.233276 6.735793 7.988750 6.724453 8.209994 7.809829 2.861575 5.045810 5.477676 3.820152 4.743554 0.000000 6.304925 4.793161 3.433675 3.273373 3.314387 2.213837 2.805319 4.402049 3.263510 2.820575 5.012421 5.434504 6.397416 6.483898 7.172934 3.711861 3.088716 4.719528 1.102855 4.404165 3.756779 5.014790 4.787863 6.114252 5.158717 6.454207 7.093494 7.322415 6.215022 8.085506 7.617496 4.019839 3.684202 3.836936 2.166173 5.581347 1.781424 0.000000 6.212417 5.894341 2.684411 4.403756 4.455187 2.195349 3.494265 5.675530 3.811208 2.756487 6.132360 6.869211 7.591529 8.000290 8.513579 4.225092 4.580298 5.508981 1.104663 4.794141 3.043814 4.923520 4.211801 7.408022 6.699248 7.716113 8.109284 8.879003 7.824472 9.464541 8.849581 4.105256 5.342671 5.162540 3.738342 6.242491 1.805349 1.790372 0.000000 2.649002 2.430890 5.769764 4.183302 2.725804 4.727513 4.919504 5.152534 2.185145 3.441044 6.483875 5.185415 7.704512 6.678690 7.613104 6.286234 3.195283 6.944996 5.451570 1.092908 3.913118 2.171603 3.449921 4.988636 4.629930 8.342383 8.384175 6.938527 7.082125 8.646955 7.457970 6.992448 4.049365 2.656881 3.813929 8.025506 6.450355 5.087231 5.718612 0.000000 4.592801 5.775746 2.380837 4.968850 4.750463 2.722486 4.140692 6.361445 3.429994 2.162647 6.941222 7.491688 8.462901 8.874665 9.242971 5.001495 5.535080 6.343981 3.336548 3.912479 1.092732 3.408126 2.176513 7.622943 7.430003 8.931492 8.790078 9.660413 9.050782 10.309881 9.233883 4.843580 6.509446 5.850276 5.159076 7.109027 4.133483 4.042103 2.874308 5.005097 0.000000 4.928326 0.992238 5.329857 2.678938 2.023995 4.365393 3.741548 3.118695 2.602532 3.719996 4.350108 3.094570 5.398387 4.590115 5.224500 4.792754 3.272007 5.033169 5.476336 2.893461 4.729619 4.105399 4.910139 2.608613 3.040291 6.217996 5.965010 4.931305 5.259072 6.284350 4.903326 5.686185 3.629672 3.470359 4.151101 6.050386 6.170877 5.260165 6.153481 2.687106 5.642158 0.000000 7.212276 6.236343 0.990115 4.251741 4.982871 2.032552 2.857187 5.285802 4.483727 3.232285 5.248380 6.758246 6.647529 7.789642 7.814287 2.828113 5.765173 4.186086 2.463958 5.669661 3.584550 5.838872 4.984311 7.139035 7.012029 6.915844 6.813508 8.787391 7.805366 8.755145 7.993988 2.165741 6.364940 6.562964 5.275023 4.648722 2.341923 3.528775 2.679670 6.630626 3.078441 6.123804 0.000000 2.650447 6.055718 4.781185 6.287386 5.482283 4.738029 5.946220 7.670394 3.943845 3.461385 8.563052 8.439272 10.050717 9.952856 10.522734 7.064406 6.155885 8.277834 5.342972 3.447111 2.194230 2.174133 1.093656 8.359751 8.174621 10.636360 10.461122 10.529235 10.251189 11.622363 10.375190 7.132041 7.239754 6.011625 6.012907 9.164294 6.334067 5.667891 4.847867 4.340141 2.542315 5.913071 5.584691 0.000000 0.4780879 0.1795744 0.1428289 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= 265 265 265 266 266 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 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= 16290 NPrTT= 83167 LenC2= 14492 LenP2D= 46331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.95D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1023.27644960952 -1023.39398114093 -0.117531531404 -1023.67051657903 -0.276535438106 -1023.69208177608 -0.021565197051 -1023.70116134904 -0.009079572952 -1023.70206776801 -0.000906418976 -1023.70211699659 -0.000049228579 -1023.70212282092 -0.000005824331 -1023.70220874249 -0.000085921568 -1023.70220911892 -0.000000376428 -1023.70220917224 -0.000000053321 -1023.70220950459 -0.000000332351 -1023.70220952158 -0.000000016990 -1023.70220952248 -0.000000000897 -1023.70220952266 -0.000000000183 -1023.70220952268 -0.000000000020 -1023.70220952266 0.000000000020 -1023.70220952 17 1.019697104641e+03 -6.383046628642e+03 2.342706094805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20287557e+00 7.66965394e-01 -4.44828032e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041071150 -0.042280143 0.014168767 -0.000806926 -0.024090026 0.000920227 -0.012001694 0.013729434 0.013178628 -0.007555897 0.006182286 -0.000769529 -0.004210796 0.003434923 0.000026822 0.000689626 -0.002266223 0.002729504 -0.008077754 -0.002057588 -0.001004864 0.003107743 -0.002276170 0.000695324 0.006589283 0.005161437 -0.003276112 0.005564501 0.002845491 -0.002983524 0.003031421 0.001507906 0.000657668 0.001330030 -0.016883036 -0.005783557 0.011515523 0.000729682 0.002303004 0.002581829 -0.003668701 -0.000870996 0.007987893 -0.002399395 0.001674539 -0.000440282 0.006188126 -0.000633835 0.000532453 -0.002331444 -0.011935730 -0.000517667 0.005227005 0.001161179 -0.003166848 -0.003428615 -0.011706969 0.000093081 -0.004343622 -0.000776731 -0.001874815 0.010999887 -0.000772412 0.027154437 0.027480199 -0.009809021 -0.002489582 0.002007644 0.000737490 0.004235059 -0.000147152 -0.003721530 0.005138317 0.001518680 0.007773471 0.000357838 -0.001135395 0.000675502 -0.000856537 0.000920495 -0.001463467 -0.000885138 -0.000778069 0.000453018 0.000815519 0.002214113 -0.000665718 0.001200122 0.000684960 0.000088948 -0.002135419 -0.000850753 0.000031925 0.001254434 0.003879102 0.001582632 0.002312897 0.000953993 -0.001095967 -0.004033567 -0.002087393 0.001064683 0.000936274 -0.003751576 -0.000844354 0.004336320 0.002546886 0.001490909 0.006701107 0.005040744 0.000016416 -0.000532974 0.004139138 -0.000566273 -0.005505172 0.001008916 0.000882786 -0.001792878 -0.000544583 0.001118390 0.001214130 -0.001335437 0.000182209 -0.001387700 0.002798604 0.007603962 0.004568437 0.007167104 -0.003961113 -0.003905473 -0.001711435 0.001423698 0.042280143 0.007946744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.71865234690 -1023.71886507456 -0.000212727664 -1023.71885871890 0.000006355659 -1023.71886791227 -0.000009193368 -1023.71896473785 -0.000096825580 -1023.71896456221 0.000000175645 -1023.71896518653 -0.000000624327 -1023.71896532790 -0.000000141364 -1023.71896535613 -0.000000028232 -1023.71896535669 -0.000000000560 -1023.71896535683 -0.000000000137 -1023.71896535680 0.000000000027 -1023.71896536 12 1.018564895072e+03 -6.320030576336e+03 2.311924834246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.266674 -18.766841 -18.763056 -9.985335 -9.978703 -9.978636 -9.924305 -9.918408 -9.918269 -9.916219 -9.914579 -9.914490 -9.910920 -9.910862 -9.910280 -9.902956 -9.902688 -9.900995 -9.898104 -9.893077 -9.891769 -9.889611 -9.889294 -1.094142 -0.938174 -0.934727 -0.800222 -0.785920 -0.747197 -0.723486 -0.713818 -0.692308 -0.677364 -0.665419 -0.657487 -0.645347 -0.594657 -0.580854 -0.568942 -0.551875 -0.544742 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02531 0.91681 1.26212 1.26543 1.38914 0.42446 0.42735 0.50602 1.13237 0.85941 0.94479 0.93591 1.35097 1.08217 0.99973 0.53346 0.38032 0.22827 1.13237 0.85940 0.94479 0.93339 1.28373 0.96168 1.18589 0.49951 0.21376 0.43660 1.17436 0.81366 0.74087 0.50349 0.89477 0.89667 0.79490 -0.06397 -0.01799 0.19817 1.17447 0.81365 0.72545 0.69743 0.88672 0.76539 0.85193 0.02479 0.01355 0.04632 1.17445 0.81367 0.72928 0.68300 0.90044 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0.09911 0.24704 1.17427 0.81415 0.72510 0.71464 0.93245 0.91468 0.85597 0.22244 0.25348 0.14225 1.17429 0.81400 0.74540 0.57080 0.89394 0.96099 0.79162 0.08822 0.27193 0.25479 1.17437 0.81397 0.75331 0.55124 0.89787 0.95829 0.75948 0.02631 0.19636 0.22322 1.17453 0.81392 0.77887 0.33449 0.82283 0.82689 0.83655 -0.01974 -0.09108 0.18341 1.17434 0.81411 0.74809 0.56678 0.94137 0.89949 0.79304 0.16753 0.04084 0.25139 0.51183 0.26715 0.51626 0.23761 0.51126 0.27000 0.51374 0.26182 0.51492 0.27577 0.51323 0.28814 0.51533 0.27516 0.51363 0.28265 0.51818 0.25824 0.51265 0.25338 0.50907 0.24043 0.51208 0.26992 0.51695 0.24960 0.50997 0.26521 0.51149 0.25248 0.50908 0.24485 0.50657 0.18213 0.51144 0.20525 0.48682 0.17274 0.49035 0.16186 0.50994 0.23479 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 F O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.208955 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AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000184396 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4580.inp" -scrdir="/scratch/" chk=000184396-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 000184396 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000291 0.000062 0.017780 0.005506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.491485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.8219108905 272 636 272 83 83 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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955571 0.000000 6.309551 5.503356 0.000000 6.221551 2.504207 3.775354 0.000000 4.951741 1.489099 4.330316 1.548872 0.000000 5.725600 4.330203 1.485490 2.602644 3.005286 0.000000 6.483244 3.729492 2.495875 1.424120 2.559424 1.540073 0.000000 7.413656 2.972099 4.937123 1.442749 2.608604 3.914222 2.481045 0.000000 3.711962 2.434658 3.671416 2.573050 1.539551 2.545260 2.883970 3.898708 0.000000 4.203728 3.710413 2.399137 2.961618 2.590367 1.522882 2.538044 4.393654 1.414124 0.000000 8.603788 4.352035 5.108430 2.475040 3.907262 4.383535 2.847899 1.427078 5.022674 5.213845 0.000000 7.701907 2.790572 6.338261 2.615080 3.079056 5.215109 3.909314 1.536395 4.552395 5.400036 2.542007 0.000000 9.952011 5.402079 6.575445 3.908001 5.212046 5.907299 4.375390 2.603788 6.445056 6.729180 1.530591 2.993060 0.000000 9.228644 4.299071 7.504859 3.910942 4.554926 6.439173 5.029296 2.578505 6.050718 6.817774 2.877744 1.543428 2.507695 0.000000 10.035223 5.191273 7.602017 4.413748 5.393472 6.781248 5.260727 2.974973 6.765875 7.336517 2.580776 2.527259 1.540063 1.539702 0.000000 7.808686 4.879470 2.848844 2.453729 3.862801 2.525458 1.413556 2.843445 4.277590 3.790742 2.450907 4.378970 3.819557 5.166580 5.025517 0.000000 5.443500 2.399128 5.264100 2.571246 1.551460 3.796332 3.503475 3.326942 2.520805 3.484993 4.606340 3.478473 5.763002 4.715063 5.853031 4.728214 0.000000 8.754355 5.122019 4.226934 2.830625 4.379130 3.827059 2.443373 2.456941 5.155228 4.953821 1.415024 3.848068 2.512393 4.278563 3.859510 1.400454 5.171049 0.000000 6.395656 5.197067 2.459628 3.441172 3.722498 1.558322 2.533171 4.636223 3.410893 2.530076 5.055533 5.868484 6.500825 6.944147 7.430696 3.267659 3.899683 4.483057 0.000000 2.416365 2.763639 4.794767 3.844476 2.536346 3.844965 4.286223 5.030583 1.418811 2.447113 6.253891 5.384236 7.600968 6.911404 7.727010 5.663309 3.209817 6.497803 4.614078 0.000000 3.696689 4.819166 2.746146 4.360031 3.882866 2.545395 3.817323 5.778468 2.451184 1.416786 6.547486 6.761021 8.065376 8.205237 8.692300 4.912854 4.680910 6.165686 3.303721 2.820376 0.000000 1.412304 4.125357 4.940753 4.972743 3.823442 4.313469 5.112865 6.250490 2.427077 2.791442 7.373605 6.729513 8.778995 8.263224 9.003100 6.432696 4.455803 7.430011 5.037751 1.399408 2.407241 0.000000 2.422579 5.009441 4.126403 5.220857 4.389252 3.848334 4.966547 6.602891 2.850472 2.460117 7.537760 7.357225 9.020000 8.868136 9.466196 6.157620 5.100764 7.326494 4.538457 2.464672 1.408581 1.405808 0.000000 7.462317 2.580660 6.607772 3.049896 3.319379 5.589530 4.340013 2.165433 4.637113 5.575022 3.110529 1.108097 3.492003 2.162857 2.814054 4.852631 4.005195 4.358531 6.461961 5.282235 6.845679 6.596510 7.308916 0.000000 7.231063 2.414865 6.553483 2.795421 2.742872 5.274625 4.180825 2.187609 4.261302 5.275302 3.403247 1.099722 3.968199 2.182508 3.486171 4.905799 2.735393 4.597865 5.763994 4.949265 6.612885 6.338521 7.088388 1.743810 0.000000 10.609464 6.089800 6.975302 4.435960 5.740556 6.272462 4.798845 3.215209 7.004103 7.225499 2.151137 3.600283 1.110607 2.877528 2.167639 4.153321 6.052771 2.863984 6.617038 8.216726 8.581096 9.401128 9.600227 4.305968 4.411676 0.000000 10.507756 6.123025 6.781941 4.578914 5.957563 6.339596 4.835382 3.397890 7.058168 7.218644 2.161974 3.902013 1.107371 3.470848 2.189771 4.048788 6.676066 2.678304 7.047500 8.221399 8.480467 9.322336 9.472958 4.193864 4.939466 1.769737 0.000000 9.547691 4.615194 8.443337 4.754531 5.142154 7.334251 5.978383 3.515804 6.641732 7.556597 3.947892 2.172210 3.481937 1.106535 2.192657 6.217351 5.202159 5.358702 7.852440 7.329212 8.915765 8.708340 9.449513 2.440486 2.508007 3.837280 4.341383 0.000000 9.625309 4.819259 7.627651 4.134039 4.808478 6.501930 5.142895 2.906588 6.322836 7.011001 3.086646 2.191041 2.721496 1.109257 2.176799 5.229972 4.675489 4.361886 6.760158 7.262908 8.423973 8.611123 9.159505 3.086343 2.513387 2.653713 3.785070 1.782221 0.000000 11.106106 6.220720 8.605054 5.472403 6.442952 7.802749 6.277201 4.030246 7.844092 8.411663 3.513172 3.500998 2.181850 2.199653 1.106307 5.937107 6.785540 4.681965 8.369413 8.797505 9.776275 10.088877 10.562821 3.788209 4.349783 2.412824 2.598003 2.519328 2.559451 0.000000 9.812231 5.054584 7.682812 4.582698 5.477307 6.951405 5.456012 3.233929 6.752704 7.367291 2.974120 2.729681 2.186526 2.170955 1.108541 5.279237 6.158471 4.187991 7.801289 7.608467 8.657678 8.846580 9.347070 2.561690 3.750221 3.078608 2.459392 2.545613 3.088532 1.781962 0.000000 8.227079 5.822478 2.490575 3.446985 4.736012 2.707317 2.178358 3.937667 4.886482 4.106248 3.436201 5.472839 4.672171 6.221421 5.982122 1.094617 5.584187 2.159999 3.318129 6.250327 4.996792 6.830978 6.334386 5.920345 5.987685 4.918961 4.735942 7.284547 6.244291 6.838844 6.222816 0.000000 6.450840 2.721430 5.955372 2.777544 2.205300 4.496242 3.880125 3.038660 3.492506 4.425158 4.270149 2.882654 5.206967 3.888991 5.158743 4.894894 1.101424 5.051138 4.539154 4.205911 5.697810 5.506217 6.175023 3.594092 2.021756 5.402865 6.209083 4.328237 3.731309 6.001472 5.583819 5.840545 0.000000 4.895810 2.551840 5.981066 3.513104 2.179874 4.553827 4.453040 4.257256 2.765946 3.912794 5.604077 4.162916 6.710400 5.407267 6.638930 5.744883 1.103560 6.218938 4.659808 2.935802 4.897160 4.142542 5.013831 4.515002 3.276989 7.041275 7.626647 5.714801 5.430094 7.554339 6.863858 6.575295 1.793354 0.000000 5.683316 3.376876 4.896151 2.898513 2.196797 3.422104 3.417951 3.817247 2.746494 3.308863 4.904008 4.262418 6.137334 5.391662 6.450146 4.601791 1.102569 5.220768 3.121789 3.575332 4.435043 4.606743 5.004713 4.908827 3.622398 6.291771 7.031120 5.990945 5.185415 7.358085 6.858245 5.315280 1.786743 1.790113 0.000000 9.775639 6.184530 4.852475 3.927776 5.476215 4.691334 3.436033 3.447014 6.212633 5.910844 2.171788 4.712854 2.675143 4.879693 4.174465 2.166941 6.237679 1.097289 5.260172 7.557913 7.045985 8.441643 8.255914 5.198747 5.535597 2.848456 2.472993 5.951371 4.915189 4.809490 4.523345 2.484642 6.066215 7.296971 6.241714 0.000000 7.483035 5.912842 2.736600 3.828271 4.452167 2.202228 2.764449 4.789268 4.367753 3.492027 4.908166 6.118910 6.253650 7.005525 7.348140 3.006643 4.602952 4.140835 1.107456 5.645382 4.265197 6.111162 5.566773 6.804310 6.137201 6.233276 6.735793 7.988750 6.724452 8.209995 7.809828 2.861575 5.045810 5.477676 3.820152 4.743554 0.000000 6.304925 4.793161 3.433676 3.273374 3.314387 2.213838 2.805320 4.402050 3.263511 2.820575 5.012421 5.434504 6.397417 6.483899 7.172935 3.711861 3.088716 4.719529 1.102855 4.404165 3.756779 5.014790 4.787863 6.114252 5.158717 6.454208 7.093495 7.322416 6.215022 8.085507 7.617496 4.019839 3.684202 3.836936 2.166173 5.581347 1.781424 0.000000 6.212418 5.894341 2.684411 4.403756 4.455187 2.195348 3.494265 5.675530 3.811208 2.756488 6.132360 6.869210 7.591529 8.000289 8.513579 4.225092 4.580297 5.508981 1.104663 4.794141 3.043814 4.923519 4.211801 7.408021 6.699248 7.716113 8.109284 8.879003 7.824471 9.464541 8.849580 4.105255 5.342670 5.162540 3.738341 6.242491 1.805349 1.790372 0.000000 2.649003 2.430890 5.769765 4.183303 2.725804 4.727514 4.919504 5.152535 2.185146 3.441044 6.483875 5.185415 7.704512 6.678690 7.613104 6.286234 3.195284 6.944996 5.451570 1.092909 3.913118 2.171603 3.449921 4.988636 4.629930 8.342383 8.384176 6.938528 7.082125 8.646955 7.457970 6.992448 4.049366 2.656882 3.813929 8.025506 6.450356 5.087232 5.718613 0.000000 4.592801 5.775746 2.380837 4.968849 4.750462 2.722486 4.140693 6.361445 3.429993 2.162647 6.941222 7.491688 8.462901 8.874665 9.242971 5.001495 5.535080 6.343981 3.336548 3.912479 1.092732 3.408125 2.176513 7.622942 7.430002 8.931492 8.790078 9.660413 9.050781 10.309881 9.233882 4.843580 6.509445 5.850276 5.159075 7.109028 4.133483 4.042103 2.874308 5.005097 0.000000 4.928326 0.992238 5.329857 2.678938 2.023995 4.365393 3.741548 3.118695 2.602532 3.719995 4.350108 3.094570 5.398386 4.590114 5.224500 4.792755 3.272008 5.033169 5.476337 2.893462 4.729619 4.105399 4.910139 2.608613 3.040291 6.217996 5.965010 4.931305 5.259071 6.284349 4.903325 5.686184 3.629672 3.470360 4.151101 6.050386 6.170877 5.260166 6.153481 2.687106 5.642157 0.000000 7.212276 6.236342 0.990115 4.251741 4.982870 2.032551 2.857188 5.285802 4.483726 3.232285 5.248380 6.758246 6.647529 7.789642 7.814287 2.828113 5.765172 4.186086 2.463958 5.669660 3.584551 5.838872 4.984311 7.139034 7.012029 6.915844 6.813507 8.787391 7.805365 8.755145 7.993987 2.165741 6.364940 6.562964 5.275023 4.648723 2.341924 3.528775 2.679670 6.630626 3.078441 6.123804 0.000000 2.650447 6.055718 4.781185 6.287385 5.482283 4.738029 5.946220 7.670395 3.943845 3.461385 8.563052 8.439272 10.050717 9.952856 10.522735 7.064406 6.155886 8.277834 5.342972 3.447111 2.194229 2.174133 1.093657 8.359751 8.174621 10.636360 10.461122 10.529236 10.251188 11.622363 10.375190 7.132041 7.239755 6.011625 6.012907 9.164294 6.334067 5.667891 4.847867 4.340141 2.542314 5.913071 5.584690 0.000000 C20H21FO2 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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4780879 0.1795744 0.1428289 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= 16290 NPrTT= 83167 LenC2= 14492 LenP2D= 46331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.95D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1023.31175689053 -1023.41493008065 -0.103173190124 -1023.68389119578 -0.268961115125 -1023.70747078737 -0.023579591592 -1023.71726863616 -0.009797848792 -1023.71876228293 -0.001493646765 -1023.71886235730 -0.000100074375 -1023.71887356674 -0.000011209439 -1023.71894706142 -0.000073494683 -1023.71895401093 -0.000006949506 -1023.71895243820 0.000001572730 -1023.71895436447 -0.000001926267 -1023.71895438498 -0.000000020517 -1023.71895438545 -0.000000000466 -1023.71895438560 -0.000000000147 -1023.71895438557 0.000000000025 -1023.71895438558 -0.000000000005 -1023.71895439 17 1.018564982305e+03 -6.320030685643e+03 2.311924838062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 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= 402652468 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= 800000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.41D+02 8.26D+00. AX will form 133 AO Fock derivatives at one time. 133 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.08D+02 1.40D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.46D+00 8.83D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.28D-04 8.10D-04. 87 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.50D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.48D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.77D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.163 0.854 228.488 -1.589 -3.872 136.777 466.272 -1.929 467.401 -10.585 -13.715 234.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9032.400S 2017-10-14T02:37:40.000+02:00 -24.26667 -18.76684 -18.76305 -9.98534 -9.97870 -9.97864 -9.92431 -9.91841 -9.91827 -9.91622 -9.91458 -9.91449 -9.91092 -9.91086 -9.91028 -9.90296 -9.90269 -9.90100 -9.89810 -9.89308 -9.89177 -9.88961 -9.88929 -1.09414 -0.93817 -0.93473 -0.80022 -0.78592 -0.74720 -0.72349 -0.71382 -0.69231 -0.67736 -0.66542 -0.65749 -0.64535 -0.59466 -0.58086 -0.56894 -0.55188 -0.54474 -0.53503 -0.50716 -0.48567 -0.48056 -0.47094 -0.45035 -0.44111 -0.42591 -0.42005 -0.41944 -0.40578 -0.40152 -0.38950 -0.38937 -0.38426 -0.37955 -0.37778 -0.37609 -0.37266 -0.35640 -0.35217 -0.34802 -0.34097 -0.33848 -0.33382 -0.32898 -0.32344 -0.31125 -0.30848 -0.30408 -0.29617 -0.28690 -0.28340 -0.28191 -0.27422 -0.26795 -0.23958 -0.23520 -0.22254 -0.21651 -0.21335 -0.20735 -0.05232 -0.04449 -0.03824 -0.03106 0.03181 0.04819 0.05602 0.07429 0.08438 0.08870 0.09431 0.09776 0.10413 0.10704 0.11307 0.11714 0.12261 0.13027 0.13132 0.13558 0.13819 0.14289 0.14403 0.15154 0.16079 0.16461 0.16730 0.17138 0.17599 0.18092 0.18359 0.18867 0.19233 0.19726 0.19923 0.20587 0.21263 0.22032 0.22516 0.23361 0.23719 0.25042 0.25608 0.25849 0.26464 0.26655 0.27381 0.27946 0.28853 0.29191 0.29591 0.29672 0.30247 0.32269 0.32476 0.33328 0.33799 0.34084 0.34436 0.34895 0.35093 0.35412 0.35816 0.36813 0.37281 0.37874 0.38434 0.38792 0.39127 0.39493 0.39828 0.40735 0.40819 0.40947 0.41665 0.42194 0.42732 0.43709 0.43969 0.44424 0.45004 0.46105 0.47294 0.47701 0.48195 0.49274 0.49775 0.49993 0.51129 0.52347 0.52792 0.54128 0.55873 0.56372 0.58316 0.59285 0.60108 0.60582 0.61648 0.62636 0.63607 0.64456 0.64831 0.66916 0.67731 0.68246 0.71305 0.72886 0.75173 0.75999 0.76968 0.79239 0.81128 0.82825 0.84058 0.86013 0.86428 0.89085 0.90143 0.90748 0.91862 0.92824 0.93279 0.94052 0.95181 0.96736 0.97152 0.99559 0.99845 1.00335 1.01479 1.02011 1.03756 1.04875 1.05665 1.09146 1.10318 1.10670 1.11461 1.11978 1.12697 1.13826 1.14459 1.16686 1.17386 1.18108 1.20852 1.21913 1.23814 1.24452 1.26583 1.27926 1.28924 1.29909 1.31062 1.34324 1.34902 1.36919 1.40383 1.42203 1.45310 1.47182 1.49073 1.71501 1.75459 1.94428 22.29238 22.40205 22.51765 22.54960 22.57844 22.60389 22.60992 22.62812 22.63921 22.65221 22.68245 22.68920 22.69749 22.71019 22.72824 22.73100 22.75727 22.77542 22.80479 22.84901 41.52088 41.54939 52.99965 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 F O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.208954 -0.447433 -0.451121 0.065162 0.000394 -0.234412 0.459567 0.058812 0.228090 0.315751 0.322792 -0.484497 -0.541922 -0.422645 -0.415667 -0.475409 -0.737303 -0.439681 -0.749427 -0.566108 -0.354340 0.339329 -0.396957 0.221004 0.246109 0.218742 0.224438 0.209315 0.198637 0.209497 0.203692 0.223580 0.233978 0.250499 0.217999 0.233459 0.224820 0.236033 0.246073 0.311311 0.283309 0.340435 0.347783 0.255266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O C C C C C C C C C C C C C C C C C C C C -0.208954 -0.106998 -0.103338 0.065162 0.000394 -0.234412 0.459567 0.058812 0.228090 0.315751 0.322792 -0.017384 -0.098741 -0.014693 -0.002478 -0.251829 -0.034827 -0.206223 -0.042501 -0.254797 -0.071031 0.339329 -0.141690 0.00000 -1.18466871e+00 1.02456836e+00 6.30851374e-01 2.85162936e+02 8.53585625e-01 2.28487680e+02 -1.58863698e+00 -3.87213547e+00 1.36777122e+02 -0.0012 -0.0004 -0.0002 2.9834 7.1839 13.4798 38.5834 54.9778 83.2479 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 38.5748 54.9489 83.2390 95.7147 112.7171 132.9781 145.4984 179.6983 194.4923 209.9630 225.4095 240.9625 251.6336 265.3542 271.7411 291.3534 308.4062 315.1184 320.8269 332.5988 339.7710 364.8641 383.6185 386.0490 414.8113 430.4478 448.6910 455.0348 473.4351 501.2022 517.1405 558.4160 575.3178 583.9262 598.9932 617.2552 618.8923 646.9181 678.2732 718.6819 746.8565 763.0359 784.6590 815.4825 829.9860 835.2782 838.5067 858.7787 877.1497 889.5176 897.5895 899.4671 918.6170 924.2604 956.0527 961.4349 969.3420 1001.0046 1018.7612 1028.9625 1053.5316 1066.3099 1079.3648 1088.4081 1103.0682 1110.1296 1123.0072 1135.3596 1146.6877 1163.5864 1170.2390 1195.8057 1206.9500 1216.7781 1228.6416 1252.6632 1254.7304 1255.3983 1274.9339 1295.7937 1317.4136 1329.3506 1335.6050 1345.6485 1349.9789 1365.5052 1378.4159 1386.0535 1391.5619 1403.3803 1405.3130 1437.3322 1451.4207 1456.9733 1458.7369 1467.3721 1469.1550 1472.6262 1476.2570 1478.1598 1487.0454 1579.1052 1598.9526 1607.0521 1617.2214 2954.6899 2973.2134 2974.4236 2978.1527 2984.9132 3002.3224 3015.4594 3039.1962 3046.0480 3070.2672 3090.1975 3095.6930 3102.4113 3110.4432 3111.7530 3145.2177 3164.3393 3175.4123 3183.6742 3542.3633 3569.3746 4.8405 3.8641 4.5677 3.1313 2.4696 5.1268 4.3195 1.8037 1.4712 3.2277 3.6498 2.3246 2.8867 1.1713 2.4139 3.9159 3.8001 1.8213 3.2686 2.8347 2.7652 1.8856 3.7088 2.6578 3.4128 3.6630 3.7578 3.7125 3.8458 3.5477 3.5733 4.7727 3.5664 3.9240 3.5070 4.6971 4.1133 4.7058 4.4750 4.9577 3.6897 3.2498 3.8988 1.6541 1.4907 1.7360 2.9120 2.9777 2.6560 2.4819 1.4864 1.6020 2.2992 2.6283 1.3817 1.3800 2.5404 2.7168 2.6775 2.0955 2.7933 1.7436 1.9258 2.0373 1.7644 1.8948 1.6217 1.1625 1.8519 1.6631 1.8323 1.4981 2.8759 3.2664 1.6435 1.7138 1.4978 2.1009 1.2972 1.6440 1.7121 2.2494 1.6799 1.4494 2.5456 1.9130 1.2406 1.3120 7.2867 3.3262 3.8089 1.2274 1.2044 1.0851 1.1067 1.1158 1.2083 1.0884 1.2279 1.3381 2.6256 7.0082 7.1907 7.8482 7.8219 1.0642 1.0369 1.0661 1.0628 1.0693 1.0350 1.0942 1.0976 1.1033 1.0983 1.0889 1.0995 1.0995 1.0995 1.0876 1.0947 1.0884 1.0918 1.0970 1.0657 1.0661 0.0042 0.0069 0.0186 0.0169 0.0185 0.0534 0.0539 0.0343 0.0328 0.0838 0.1093 0.0795 0.1077 0.0486 0.1050 0.1959 0.2130 0.1066 0.1982 0.1848 0.1881 0.1479 0.3216 0.2334 0.3460 0.3999 0.4457 0.4529 0.5079 0.5251 0.5630 0.8769 0.6955 0.7883 0.7414 1.0544 0.9283 1.1603 1.2130 1.5087 1.2126 1.1148 1.4143 0.6481 0.6050 0.7136 1.2063 1.2939 1.2040 1.1570 0.7056 0.7636 1.1431 1.3229 0.7441 0.7515 1.4064 1.6039 1.6373 1.3072 1.8267 1.1681 1.3219 1.4220 1.2649 1.3758 1.2050 0.8829 1.4347 1.3266 1.4784 1.2621 2.4683 2.8494 1.4617 1.5845 1.3893 1.9508 1.2423 1.6264 1.7508 2.3420 1.7656 1.5464 2.7334 2.1016 1.3888 1.4851 8.3136 3.8597 4.4319 1.4940 1.4949 1.3572 1.3874 1.4156 1.5366 1.3907 1.5766 1.7225 3.4207 10.2962 10.8316 11.9421 12.0531 5.4738 5.4005 5.5569 5.5541 5.6131 5.4969 5.8619 5.9731 6.0313 6.0996 6.1267 6.2079 6.2349 6.2672 6.2050 6.3804 6.4209 6.4864 6.5511 7.8793 8.0027 0.0181 0.4602 0.4055 0.2336 0.6431 0.4118 0.7121 4.6627 0.9463 2.0228 14.3743 32.8156 20.6858 20.2361 15.1228 4.5539 0.4062 19.7942 4.0407 6.6271 20.1384 64.7691 1.9089 121.6718 2.9544 6.1289 7.4191 4.4453 0.8945 3.4350 9.3562 1.4625 16.0655 11.5263 6.5926 10.3457 0.3190 6.3688 4.4344 12.7674 1.1008 2.6904 2.6134 15.9933 42.6616 10.4269 1.7556 34.1716 4.5933 8.5102 21.7674 29.6152 15.3767 27.6223 0.6519 3.4722 7.7736 21.0211 15.4713 2.2299 49.3209 27.1846 9.9666 18.2715 10.5568 7.6127 38.4376 0.9298 6.7077 14.5784 22.0059 0.8932 1.9502 39.2354 7.6423 54.5010 7.4801 26.0054 4.1436 49.6091 13.7344 50.1290 6.7086 1.4510 1.3380 3.6262 3.7034 30.0812 1.7155 9.1698 10.7195 1.9676 20.3447 14.5033 0.7231 11.4724 11.6003 10.8563 25.7319 15.6997 64.5533 6.7537 11.0136 9.2201 32.5905 27.8297 23.6741 32.5324 34.5645 19.8740 16.4235 38.0343 75.2396 62.6450 28.7605 19.3267 23.0610 14.8591 27.0118 14.5511 25.2220 1.4152 1.4708 6.7049 7.5265 10.2250 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.00 0.20 0.01 0.01 -0.16 -0.01 -0.04 -0.15 -0.01 0.00 -0.07 -0.01 -0.01 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