Gaussian 09 GINC-KIMIK2069 CBGUSER 000184686 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21002.inp" -scrdir="/scratch/" chk=000184686.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 000184686 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 20 20 20 21 21 21 18 20 18 19 21 19 6 8 9 13 7 12 22 10 14 15 11 23 24 16 18 25 11 26 27 28 29 17 30 31 32 33 34 35 36 37 38 39 40 17 19 41 42 43 44 45 46 47 1.3846 1.4511 1.2063 1.3816 1.4529 1.2095 1.5598 1.5468 1.5812 1.5331 1.5621 1.5408 1.1234 1.5516 1.5368 1.5479 1.5297 1.1076 1.1084 1.5049 1.5198 1.1275 1.5305 1.1058 1.1073 1.1068 1.1071 1.4922 1.1102 1.1129 1.0961 1.1006 1.0974 1.094 1.0948 1.1014 1.0947 1.0942 1.095 1.3444 1.4871 1.0959 1.0942 1.0944 1.0947 1.0944 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 6 6 6 8 8 9 5 5 5 7 7 12 6 6 6 10 10 14 5 5 5 11 11 23 5 5 5 16 16 18 7 7 7 11 11 26 8 8 8 10 10 28 6 6 6 17 17 30 5 5 5 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 9 9 17 12 12 16 1 1 2 3 3 4 1 1 1 42 42 43 3 3 3 45 45 46 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 13 9 13 13 7 12 22 12 22 22 10 14 15 14 15 15 11 23 24 23 24 24 16 18 25 18 25 25 11 26 27 26 27 27 10 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 19 19 16 41 41 2 9 9 4 16 16 42 43 44 43 44 44 45 46 47 46 47 47 116.6524 116.4282 109.4176 106.9599 113.367 107.636 110.3604 108.888 115.8009 109.6562 105.8756 112.3558 105.31 107.1907 109.4195 113.4466 108.3569 109.9769 107.5289 107.9214 111.6843 110.0872 110.0024 109.5208 110.4106 104.9211 112.9763 109.3935 108.5675 110.9258 107.1494 107.6407 112.999 109.5721 109.439 109.8001 109.2436 105.5134 110.8265 110.3319 109.716 110.344 109.7643 105.7334 111.5144 109.9394 110.5304 110.2028 109.1237 105.3491 112.1735 111.4729 111.8696 106.7738 106.6462 107.5921 112.0013 111.3499 111.3094 107.1899 107.4716 107.27 111.6545 112.0179 111.1447 107.4206 107.0446 107.2957 123.5479 118.6744 117.7194 123.0383 115.9297 121.0309 121.096 107.8266 131.0663 121.3348 110.1556 128.4361 109.6513 102.736 109.4854 112.1466 110.5731 111.9505 102.6268 110.2207 108.6514 112.149 112.1186 110.7387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 9 9 9 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 14 14 14 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 10 10 10 14 14 14 5 5 5 23 23 23 24 24 24 5 5 18 18 25 25 5 5 16 16 25 25 7 7 7 26 26 26 27 27 27 6 6 30 30 31 31 9 9 19 19 9 9 17 17 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 20 20 20 19 19 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 17 19 19 19 19 2 9 42 43 44 4 16 45 46 47 7 12 22 7 12 22 7 12 22 11 23 24 11 23 24 11 23 24 16 18 25 16 18 25 16 18 25 32 33 34 32 33 34 32 33 34 10 14 15 10 14 15 10 14 15 17 30 31 17 30 31 17 30 31 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 10 28 29 10 28 29 10 28 29 17 19 17 19 17 19 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 16 41 16 41 16 41 12 41 12 41 3 4 3 4 1.3129 -179.7694 -60.7752 179.8119 60.7017 -5.0664 177.8015 168.7943 49.174 -72.3334 -50.9639 -179.3746 65.2929 -167.2816 64.3077 -51.0248 72.6895 -55.7213 -171.0538 54.7297 -67.1609 177.6956 170.6176 48.727 -66.4165 -70.6773 167.432 52.2886 -44.0238 -168.116 74.6798 -161.5181 74.3898 -42.8145 78.8365 -45.2556 -162.4599 -168.1165 -48.4334 72.0877 -44.9805 74.7026 -164.7762 72.958 -167.3589 -46.8378 49.0093 -74.2034 165.975 176.0806 52.8679 -66.9537 -67.5652 169.2221 49.4005 -52.0261 -174.5659 69.5514 177.6852 55.1455 -60.7373 62.4658 -60.074 -175.9567 -51.4227 -174.2062 70.5481 73.8212 -48.9623 -164.208 -168.9095 68.3071 -46.9386 -63.6474 176.3408 56.6964 173.4465 53.4347 -66.2097 56.4218 -63.5899 176.7657 63.3386 -57.193 -177.2093 -178.486 60.9824 -59.0338 -59.8857 179.5828 59.5665 -59.4053 63.1169 179.2194 62.8111 -174.6667 -58.5643 177.8614 -59.6164 56.4861 12.7783 -170.063 136.0259 -46.8153 -106.7457 70.4131 -85.8524 92.9182 148.8614 -32.368 31.934 -149.2953 58.0053 -64.5098 179.3522 -179.3382 58.1466 -57.9914 -64.0752 173.4096 57.2716 19.0384 -160.5787 141.4269 -38.1902 -103.3513 77.0315 0.8459 -179.556 -176.3382 3.26 -24.7297 158.3978 152.5954 -24.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14490 LenP2D= 46409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.99D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00158 0.00238 0.00347 0.00439 0.00461 0.00576 0.00616 0.00703 0.01014 0.01095 0.01229 0.01562 0.01860 0.01903 0.02002 0.02019 0.02178 0.03212 0.03498 0.04060 0.04153 0.04237 0.04367 0.04554 0.04729 0.04813 0.04932 0.05052 0.05165 0.05219 0.05270 0.05333 0.05476 0.05507 0.05521 0.05558 0.05597 0.05725 0.06004 0.06257 0.06300 0.06769 0.07073 0.07974 0.08024 0.08390 0.08420 0.09022 0.09515 0.10149 0.10172 0.10521 0.10611 0.10638 0.11716 0.12475 0.13139 0.14451 0.15062 0.15798 0.15895 0.15954 0.15977 0.15999 0.16000 0.16000 0.16001 0.16009 0.16017 0.16028 0.16045 0.16094 0.16277 0.16314 0.16592 0.17372 0.18645 0.19645 0.22492 0.22760 0.24663 0.24893 0.24979 0.25052 0.25180 0.25609 0.25988 0.26557 0.26783 0.27233 0.27798 0.27871 0.28288 0.28632 0.28840 0.29184 0.30515 0.30803 0.31241 0.31561 0.32116 0.32320 0.32619 0.32712 0.32847 0.32897 0.32909 0.32923 0.33044 0.33111 0.33586 0.34009 0.34129 0.34149 0.34187 0.34236 0.34248 0.34264 0.34277 0.34290 0.34298 0.34306 0.34310 0.34334 0.34360 0.34501 0.36674 0.37976 0.39395 0.48262 0.50030 0.53362 0.88083 1.00926 RFO step: Lambda=-2.13822708D-08. 1 2 0.00090944 0.00000070 0.00000061 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.64625 2.79998 2.36481 2.65219 2.79535 2.37259 2.98349 2.94356 3.01227 2.93622 2.98978 2.92608 2.10637 2.94781 2.93952 2.94341 2.91319 2.09833 2.08984 2.88883 2.89291 2.09276 2.91376 2.09524 2.09949 2.09295 2.09250 2.84322 2.09232 2.09802 2.08642 2.07931 2.08517 2.08785 2.09152 2.08364 2.08912 2.09141 2.09119 2.57600 2.82073 2.07579 2.08501 2.07707 2.08475 2.07727 2.08440 2.08453 2.01118 2.01589 1.91158 1.85018 1.96993 1.88575 1.92813 1.91501 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0.00018 -0.00010 0.00133 0.00125 0.00131 0.00123 2.64614 2.80007 2.36482 2.65220 2.79537 2.37261 2.98357 2.94358 3.01222 2.93628 2.98969 2.92616 2.10637 2.94776 2.93950 2.94341 2.91322 2.09834 2.08984 2.88879 2.89295 2.09275 2.91374 2.09525 2.09950 2.09296 2.09250 2.84320 2.09233 2.09800 2.08642 2.07928 2.08518 2.08785 2.09151 2.08362 2.08913 2.09142 2.09118 2.57604 2.82071 2.07580 2.08501 2.07706 2.08474 2.07727 2.08440 2.08452 2.01116 2.01584 1.91163 1.85024 1.96991 1.88576 1.92803 1.91501 2.04910 1.92071 1.82688 1.97558 1.81496 1.85648 1.90298 2.01052 1.89057 1.90796 1.87701 1.87026 1.97308 1.90202 1.91221 1.89118 1.92883 1.85228 1.96374 1.93666 1.87538 1.92912 1.90299 1.85140 1.97908 1.89874 1.89787 1.93095 1.89255 1.86069 1.92484 1.92829 1.90960 1.93058 1.91511 1.85409 1.95487 1.93011 1.93642 1.89519 1.90360 1.83963 1.93144 1.94914 1.95236 1.87684 1.86170 1.88850 1.95647 1.90502 1.97389 1.87089 1.88359 1.86925 1.95983 1.94171 1.92003 1.88667 1.87221 1.88028 2.14067 2.10121 2.03947 2.15591 2.07067 2.05600 2.13602 1.93077 2.21599 2.13405 1.93902 2.20916 1.92952 1.82977 1.92110 1.94145 1.90079 1.94073 1.83080 1.92582 1.91956 1.94141 1.94064 1.90485 0.02471 3.13766 -1.04336 -3.13721 1.05733 -0.06218 3.12330 3.08185 0.98937 -1.11301 -0.81508 -3.10858 1.18611 -2.84564 1.14405 -0.84445 1.34079 -0.95272 -2.94121 0.90187 -1.20207 3.06146 2.90982 0.80587 -1.21378 -1.27846 2.90078 0.88113 -0.83234 -3.00398 1.26247 -2.88029 1.23125 -0.78548 1.29983 -0.87181 -2.88855 -3.00795 -0.91768 1.20195 -0.86118 1.22909 -2.93446 1.21606 -2.97686 -0.85723 0.81169 -1.34030 2.84940 3.07988 0.92790 -1.16559 -1.19608 2.93512 0.84164 -0.86219 -2.97870 1.26960 3.08956 0.97304 -1.06185 1.10730 -1.00922 -3.04410 -0.90171 -3.05819 1.20497 1.31021 -0.84627 -2.86629 -2.94804 1.17866 -0.84136 -0.90523 -2.97523 1.22911 -3.05457 1.15862 -0.92023 1.19939 -0.87061 -2.94946 1.22184 -0.89541 -2.97762 -3.00695 1.15899 -0.92322 -0.95734 -3.07459 1.12638 -1.03156 1.10820 -3.13966 1.07854 -3.06488 -1.02955 3.10121 -1.04222 0.99311 0.27327 -2.93562 2.44907 -0.75982 -1.80549 1.26881 -1.61018 1.50114 2.48185 -0.69002 0.42138 -2.75049 1.03560 -1.10282 3.14039 -3.10885 1.03593 -1.00405 -1.07409 3.07069 1.03071 0.25759 -2.84562 2.39412 -0.70910 -1.89283 1.28715 0.04140 -3.13828 -3.03513 0.06838 -0.24050 2.94731 2.83759 -0.25779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.005950 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.231564e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 20 20 20 21 21 21 18 20 18 19 21 19 6 8 9 13 7 12 22 10 14 15 11 23 24 16 18 25 11 26 27 28 29 17 30 31 32 33 34 35 36 37 38 39 40 17 19 41 42 43 44 45 46 47 1.4003 1.4817 1.2514 1.4035 1.4792 1.2555 1.5788 1.5577 1.594 1.5538 1.5821 1.5484 1.1146 1.5599 1.5555 1.5576 1.5416 1.1104 1.1059 1.5287 1.5309 1.1074 1.5419 1.1088 1.111 1.1075 1.1073 1.5046 1.1072 1.1102 1.1041 1.1003 1.1034 1.1048 1.1068 1.1026 1.1055 1.1067 1.1066 1.3632 1.4927 1.0985 1.1033 1.0991 1.1032 1.0992 1.103 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 6 6 6 8 8 9 5 5 5 7 7 12 6 6 6 10 10 14 5 5 5 11 11 23 5 5 5 16 16 18 7 7 7 11 11 26 8 8 8 10 10 28 6 6 6 17 17 30 5 5 5 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 9 9 17 12 12 16 1 1 2 3 3 4 1 1 1 42 42 43 3 3 3 45 45 46 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 13 9 13 13 7 12 22 12 22 22 10 14 15 14 15 15 11 23 24 23 24 24 16 18 25 18 25 25 11 26 27 26 27 27 10 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 19 19 16 41 41 2 9 9 4 16 16 42 43 44 43 44 44 45 46 47 46 47 47 115.2319 115.5022 109.5253 106.0076 112.8689 108.0454 110.4739 109.7219 117.4033 110.0575 104.6735 113.1857 103.9841 106.3721 109.0286 115.2015 108.3224 109.3135 107.5462 107.1568 113.0489 108.9736 109.5639 108.3615 110.5101 106.1291 112.5096 110.9656 107.4475 110.5343 109.0329 106.0782 113.3906 108.791 108.7406 110.6334 108.4364 106.6108 110.291 110.4779 109.413 110.6117 109.7282 106.2323 112.0151 110.5828 110.9516 108.5841 109.0617 105.403 110.6642 111.681 111.8579 107.5343 106.6717 108.1995 112.1044 109.1468 113.0924 107.1946 107.9198 107.1009 112.2884 111.2546 110.0075 108.1018 107.2681 107.7308 122.6469 120.3931 116.8544 123.5266 118.6338 117.8053 122.3815 110.6248 126.9704 122.2753 111.0981 126.5722 110.5565 104.8415 110.0727 111.2346 108.9054 111.1924 104.8999 110.345 109.9794 111.2343 111.1888 109.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 9 9 9 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 14 14 14 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 10 10 10 14 14 14 5 5 5 23 23 23 24 24 24 5 5 18 18 25 25 5 5 16 16 25 25 7 7 7 26 26 26 27 27 27 6 6 30 30 31 31 9 9 19 19 9 9 17 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 18 18 20 20 20 19 19 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 17 19 19 19 2 9 42 43 44 4 16 45 46 47 7 12 22 7 12 22 7 12 22 11 23 24 11 23 24 11 23 24 16 18 25 16 18 25 16 18 25 32 33 34 32 33 34 32 33 34 10 14 15 10 14 15 10 14 15 17 30 31 17 30 31 17 30 31 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 10 28 29 10 28 29 10 28 29 17 19 17 19 17 19 1 2 1 2 1 2 8 28 29 8 28 29 8 28 29 16 41 16 41 16 41 12 41 12 41 3 4 3 1.4137 179.7713 -59.7649 -179.7345 60.5964 -3.5779 178.9412 176.519 56.6259 -63.8306 -46.7161 -178.1221 67.937 -163.054 65.54 -48.401 76.8123 -54.5937 -168.5346 51.6767 -68.8736 175.4083 166.7172 46.1669 -69.5511 -73.2508 166.199 50.4809 -47.7218 -172.1524 72.2965 -165.0547 70.5147 -45.0365 74.4418 -49.9888 -165.54 -172.3675 -52.6023 68.8387 -49.3655 70.3998 -168.1592 69.654 -170.5807 -49.1397 46.5218 -76.7739 163.2745 176.4852 53.1895 -66.7621 -68.5116 168.1927 48.2411 -49.359 -170.627 72.7837 177.0587 55.7907 -60.7987 63.4914 -57.7765 -174.3659 -51.6654 -175.2199 69.039 75.0716 -48.4828 -164.224 -168.9112 67.5344 -48.2068 -51.849 -170.4539 70.4402 -174.9935 66.4016 -52.7042 68.7414 -49.8634 -168.9693 70.0491 -51.2658 -170.5664 -172.2461 66.4391 -52.8615 -54.8174 -176.1323 64.5671 -59.0995 63.4968 -179.8889 61.7988 -175.6049 -58.9906 177.6909 -59.7129 56.9014 15.7014 -168.1528 140.3693 -43.4849 -103.3954 72.7504 -92.2621 86.0018 142.1942 -39.5419 24.1357 -157.6004 59.3294 -63.1884 179.9301 -178.1309 59.3513 -57.5302 -61.5467 175.9355 59.054 14.7227 -163.095 137.1357 -40.682 -108.4927 73.6896 2.3631 -179.8023 -173.9107 3.9239 -13.8558 168.7963 162.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257760 0.000000 3.449117 3.208706 0.000000 5.105221 3.888845 2.260503 0.000000 3.126040 3.352626 4.313154 4.961797 0.000000 4.516982 4.649294 4.881352 5.173758 1.559786 0.000000 5.648765 5.932809 6.424639 6.691467 2.644590 1.562051 0.000000 2.992457 4.090994 5.095722 6.211787 1.546809 2.535696 3.017562 0.000000 2.348489 2.484723 2.743248 3.706118 1.581165 2.524252 3.963512 2.524812 0.000000 5.481243 6.284067 6.912737 7.614290 3.002913 2.541449 1.551561 2.519372 4.360104 0.000000 4.444437 5.402457 6.554233 7.478188 2.545835 2.947827 2.570082 1.529729 3.902751 1.530480 0.000000 5.260794 4.752387 4.796305 4.397896 2.534541 1.540816 2.577796 3.897066 2.989664 3.928014 4.375090 0.000000 3.625364 3.109818 5.039510 5.293579 1.533081 2.584593 3.300003 2.528453 2.533741 3.790121 3.119719 3.000181 0.000000 6.362388 6.257189 7.293116 7.253243 3.319391 2.590794 1.536828 3.847667 4.762505 2.529517 3.176539 3.034518 3.251351 0.000000 6.860468 7.164971 7.105304 7.221982 3.946886 2.521699 1.547902 4.330629 4.990028 2.500009 3.884178 3.081601 4.733012 2.494364 0.000000 3.611275 2.960524 2.352932 2.431215 2.573427 2.838329 4.389324 3.862881 1.504911 5.202747 5.064141 2.494300 3.216700 5.081413 5.126005 0.000000 4.797988 4.017099 3.541130 2.909085 2.898593 2.507436 3.900796 4.347843 2.511629 5.048493 5.236214 1.492215 3.390778 4.445850 4.403889 1.344384 0.000000 1.384584 1.206298 2.836894 3.995836 2.530988 3.863021 5.164276 3.100995 1.519833 5.376574 4.532876 4.262417 2.810499 5.732711 6.360677 2.491676 3.653474 0.000000 4.009453 3.139760 1.381608 1.209530 3.950228 4.301367 5.858091 5.091006 2.573713 6.626905 6.416848 3.834751 4.477923 6.552475 6.495288 1.487120 2.424619 2.967703 0.000000 1.451056 2.671715 4.317624 5.949459 4.417214 5.887544 6.949882 4.174159 3.712399 6.692911 5.483833 6.574208 4.586301 7.522546 8.234503 4.835012 6.051126 2.413528 4.989348 0.000000 4.442187 4.100510 1.452864 2.672682 5.743395 6.323667 7.870568 6.469387 4.166936 8.350322 7.955254 6.141177 6.372872 8.723126 8.501057 3.704932 4.788075 3.988689 2.409657 4.968851 0.000000 4.558048 5.029838 4.598729 5.153156 2.157203 1.123370 2.151423 2.765624 2.611544 2.782708 3.331475 2.158523 3.504104 3.502145 2.600957 2.912553 2.749234 4.084421 4.217534 5.997383 6.007615 0.000000 3.048760 4.531978 4.869528 6.247425 2.190022 2.835481 3.404582 1.107590 2.659846 2.782877 2.167749 4.242012 3.481525 4.542115 4.429335 3.975101 4.555074 3.389892 5.072422 4.306946 6.199314 2.602921 0.000000 2.381617 3.690950 5.171356 6.444699 2.189545 3.505189 4.044286 1.108409 2.807772 3.485553 2.179744 4.714245 2.714338 4.666360 5.417037 4.268378 4.967536 2.797866 5.318825 3.306651 6.440357 3.775938 1.757142 0.000000 2.389782 3.271962 2.642431 4.102425 2.215106 2.874460 4.231440 2.608883 1.127504 4.395653 4.028731 3.580141 3.484157 5.306271 5.074469 2.129947 3.125670 2.149366 2.903084 3.813851 4.021110 2.509701 2.255955 2.955457 0.000000 6.470216 7.250071 8.012888 8.645001 4.011402 3.502845 2.186206 3.478323 5.434274 1.105757 2.170620 4.745879 4.571140 2.680219 2.798344 6.245121 5.989629 6.393683 7.689680 7.609181 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7.711638 6.657633 7.049400 5.398508 8.556953 8.988414 4.921350 6.236028 2.725356 4.701611 1.103203 4.105331 6.559600 5.207562 4.518291 4.254348 8.715020 7.709046 6.939900 6.925137 8.011094 7.417398 4.742362 6.399458 5.561451 8.820483 9.552733 8.140471 9.428625 8.789286 9.847505 6.898615 1.795322 1.817101 0.000000 4.191486 4.362621 2.057350 3.790224 6.211241 6.934133 8.458745 6.765436 4.626091 8.753975 8.289560 6.928922 6.862592 9.455393 9.100515 4.445027 5.649118 4.155650 3.319339 4.444478 1.099245 6.548005 6.410174 6.643852 4.422387 9.861531 8.482668 8.813840 8.778568 7.541929 7.601319 6.765805 7.948926 6.647685 9.462218 10.473069 9.449664 9.286937 8.623398 10.123785 5.849357 5.338193 4.871684 3.713091 0.000000 5.267847 4.970146 2.130569 2.639705 6.392724 6.763293 8.319012 7.262199 4.840924 8.903126 8.704398 6.402497 7.037285 9.275387 8.743515 4.095549 4.988623 4.819548 2.705342 5.830674 1.103015 6.365550 6.950699 7.372263 4.738812 9.999327 8.649927 9.207349 9.355016 6.826556 7.092947 7.190818 8.073444 6.614615 9.100883 10.284629 9.430693 8.728048 8.267018 9.819761 4.871262 6.621402 6.397194 5.187816 1.817489 0.000000 4.719845 3.917595 2.126030 2.776215 6.205803 6.916698 8.493096 7.087272 4.694126 9.039057 8.574729 6.571966 6.505481 9.249886 9.198907 4.109956 5.152038 4.174210 2.752200 4.942099 1.103086 6.768881 6.991790 6.968562 4.896133 10.133995 8.964247 8.908263 9.228034 7.225806 7.044740 6.438206 7.581832 6.023252 9.073510 10.323463 9.204330 9.212686 8.895862 10.270709 5.137752 5.557439 5.676889 4.124813 1.817052 1.797577 0.000000 0.4979940 0.2236916 0.1763166 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= 256 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14432 LenP2D= 46034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -962.521514825229 -962.495833211218 0.025681614011 -962.846740275621 -0.350907064403 -962.792162929174 0.054577346447 -963.002015680816 -0.209852751642 -963.032361001836 -0.030345321020 -963.032851287137 -0.000490285301 -963.032997003867 -0.000145716730 -963.033008768067 -0.000011764201 -963.033360711569 -0.000351943502 -963.033360142337 0.000000569232 -963.033361760374 -0.000001618037 -963.033363849245 -0.000002088871 -963.033364048028 -0.000000198783 -963.033364057774 -0.000000009746 -963.033364058049 -0.000000000275 -963.033364058208 -0.000000000159 -963.033364058223 -0.000000000015 -963.033364058 18 9.592906044669e+02 -6.043065822226e+03 2.222803093939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 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. -7.76704931e-01 7.69396127e-01 -8.33427327e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007975546 0.000605574 -0.017112857 0.032528363 -0.011904936 0.059844128 -0.010028560 0.017079381 -0.008745739 0.030728825 -0.053407284 0.031699828 0.006420596 0.004720875 -0.009537467 0.001070063 -0.002301731 -0.003132621 -0.004446826 -0.001418361 -0.008419441 0.000599999 0.007396892 0.001242183 -0.003921935 -0.002642288 -0.012370676 -0.003977664 0.000753638 -0.000967490 -0.003445251 0.007159974 -0.000554902 -0.008052704 -0.002717441 -0.000297669 -0.004948422 -0.001521104 0.009972293 0.000320254 0.005142972 0.005783925 0.000012988 -0.000329754 0.002477351 0.010816743 0.001473260 0.001751386 -0.008832822 -0.015719098 0.007179360 -0.025438367 0.004462496 -0.055507954 -0.031316953 0.034129066 -0.019485488 -0.000371018 0.004259125 -0.003036926 0.001095923 0.003406285 -0.004975161 -0.000724757 0.000722191 0.005426169 -0.000820781 -0.002226937 -0.001585897 -0.001402684 -0.002482614 0.000109105 -0.000664116 0.002642608 0.012697947 -0.002339662 -0.001381588 0.001033644 0.002600017 -0.000426268 -0.001763425 -0.000166809 0.000179248 0.000673761 -0.000066746 0.000311090 -0.000332840 0.003327280 0.000889909 0.001369540 0.000527611 -0.000469736 -0.001714551 0.002842597 0.005150866 -0.000474902 0.006886543 0.002628482 0.001263598 0.002384773 -0.002957876 0.002526231 0.001236739 -0.006357547 0.003232576 -0.007240700 0.000449473 -0.002487380 -0.007572409 -0.002997786 0.000432111 0.000307172 -0.006450583 0.002790142 0.003719824 0.001286025 -0.007388096 -0.007463451 0.001823468 0.000502852 0.005756575 0.000541625 -0.000814406 0.001374957 0.004716724 0.005797317 0.003053896 0.006269383 0.000656975 0.006186052 0.001867335 0.002163685 0.006841136 0.001023209 -0.002224532 0.004076855 -0.003892034 -0.000600932 0.006502399 0.000513791 0.002905243 0.059844128 0.011647851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.052053280951 -963.052059725382 -0.000006444430 -963.052059648882 0.000000076500 -963.052059738222 -0.000000089340 -963.052059742076 -0.000000003854 -963.052059742570 -0.000000000495 -963.052059742691 -0.000000000121 -963.052059742697 -0.000000000006 -963.052059743 8 9.582330730733e+02 -5.994459326527e+03 2.199242075255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.801580 -18.800866 -18.752289 -18.749064 -10.021682 -10.019685 -9.947195 -9.945289 -9.922533 -9.922042 -9.921133 -9.915888 -9.914810 -9.905325 -9.903118 -9.888519 -9.888263 -9.886225 -9.883081 -9.882294 -9.874215 -1.002831 -0.997707 -0.923456 -0.920173 -0.788627 -0.748175 -0.720213 -0.694554 -0.681985 -0.658833 -0.644787 -0.623820 -0.612683 -0.603443 -0.587463 -0.550679 -0.526692 -0.512880 -0.492212 -0.469455 -0.462214 -0.451433 -0.439720 -0.432989 -0.415904 -0.413684 -0.410368 -0.408181 -0.403285 -0.394005 -0.385488 -0.381881 -0.376625 -0.371634 -0.368413 -0.358177 -0.354223 -0.343693 -0.340959 -0.336339 -0.333419 -0.328820 -0.328263 -0.318362 -0.307088 -0.300458 -0.299963 -0.298605 -0.292868 -0.285499 -0.282849 -0.266551 -0.256018 -0.251765 -0.246967 -0.246270 -0.227312 -0.222195 -0.215670 -0.073801 -0.040462 0.022195 0.042240 0.055608 0.070335 0.082089 0.086522 0.089066 0.096231 0.101182 0.105110 0.109362 0.118842 0.120110 0.125244 0.130689 0.138035 0.140780 0.142948 0.149010 0.152916 0.158400 0.162210 0.164639 0.164841 0.170302 0.171427 0.175261 0.179355 0.181326 0.182620 0.188457 0.192693 0.200253 0.204136 0.208295 0.212834 0.218609 0.224034 0.227969 0.230648 0.240119 0.241839 0.245799 0.250121 0.258586 0.263192 0.268924 0.279109 0.283884 0.286702 0.289930 0.298673 0.302629 0.308487 0.312043 0.318324 0.325108 0.333054 0.345313 0.348927 0.349436 0.359134 0.361347 0.374482 0.386923 0.388457 0.395906 0.400309 0.404005 0.410672 0.417216 0.420585 0.431534 0.444872 0.455977 0.462257 0.473948 0.478476 0.490633 0.497081 0.499751 0.515273 0.516739 0.534000 0.539288 0.550313 0.556446 0.572361 0.573212 0.590757 0.601922 0.622127 0.625317 0.630488 0.674708 0.683922 0.691823 0.712132 0.719679 0.760533 0.772565 0.790493 0.806055 0.812392 0.827630 0.837195 0.849719 0.858919 0.860896 0.868423 0.872441 0.895530 0.920324 0.942060 0.956065 0.966644 0.972738 0.984214 0.992950 1.003813 1.018072 1.035673 1.038880 1.059730 1.060767 1.067406 1.075241 1.078880 1.090905 1.094737 1.101331 1.110235 1.116014 1.130182 1.147985 1.158348 1.162263 1.175510 1.183017 1.187967 1.202966 1.228840 1.246390 1.285269 1.287341 1.300723 1.317317 1.336618 1.349645 1.399821 1.415807 1.466206 1.479526 1.534924 1.580872 1.669936 1.732681 1.773203 1.837657 22.367318 22.507302 22.510866 22.514930 22.532381 22.567093 22.593169 22.616680 22.648795 22.652472 22.676539 22.693074 22.707622 22.721119 22.735369 22.753886 22.767072 41.514937 41.532827 41.569730 41.607055 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.25208 0.51349 0.25500 0.50988 0.24934 0.51348 0.25915 0.50952 0.24780 0.50974 0.24447 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268712 -0.235299 -0.289341 -0.252174 0.346999 -0.091590 0.324967 -0.482530 -0.306153 -0.436287 -0.447057 -0.559326 -0.815277 -0.777232 -0.773361 0.301018 -0.387803 0.212377 0.105098 -0.509554 -0.501547 0.201043 0.195381 0.224070 0.264854 0.197546 0.190830 0.210089 0.199159 0.232589 0.241381 0.231762 0.221114 0.249330 0.222696 0.212313 0.218882 0.214414 0.214102 0.216004 0.259253 0.237843 0.231515 0.240779 0.227373 0.242678 0.245781 0.00000 -7.52160013e-01 7.96986382e-01 -8.27639077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9118 2.0257 -2.1036 3.4905 -117.9526 -123.1604 -130.6610 11.7661 -9.2595 0.3284 5.9720 0.7643 -6.7363 11.7661 -9.2595 0.3284 106.5338 40.3973 -9.0858 13.6505 31.2414 -36.2558 11.2995 -9.4499 -1.3475 4.9359 -5117.4563 -2135.7958 -725.9601 -33.7388 -93.4337 59.0498 0.2671 34.1813 -4.4494 -1337.6985 -1056.4791 -501.4747 15.5406 -16.7956 -62.7549 0 -963.0520597 6.593E-9 1.056E-5 4.4400724,0.5682227,-5.0082951,8.7477907,-6.884209,0.2441471 C01 [X(C17H26O4)] -0.75216 0.7969864 -0.8276391 @ -0.000024568 -0.000035868 0.000008365 -0.000000731 -0.000005952 0.000000453 -0.000005969 0.000012208 0.000000445 0.000015800 -0.000002810 -0.000001956 0.000025598 -0.000000401 -0.000009713 -0.000038376 -0.000001809 -0.000004399 0.000006320 0.000004839 -0.000005247 -0.000006378 0.000002124 -0.000002545 -0.000023493 -0.000021911 -0.000013774 0.000013413 -0.000007603 0.000005392 -0.000006714 -0.000011054 0.000005534 0.000020188 -0.000021280 0.000006679 -0.000014528 -0.000001836 0.000006206 0.000007877 -0.000002277 0.000001718 -0.000001003 0.000001473 0.000001273 -0.000000295 0.000028055 0.000001378 -0.000006086 0.000000517 0.000021307 0.000010095 0.000054941 -0.000013203 0.000000296 0.000010144 -0.000008049 0.000015494 0.000021443 0.000007718 0.000004298 0.000006643 0.000011380 0.000004433 -0.000002863 0.000006047 -0.000006553 -0.000000718 -0.000003264 -0.000001179 -0.000001032 -0.000001214 0.000008182 0.000003943 0.000000298 -0.000004833 -0.000007809 -0.000000095 -0.000000352 -0.000005282 -0.000003523 -0.000005916 -0.000002225 0.000002939 -0.000004562 -0.000005073 -0.000004236 0.000003647 -0.000006858 0.000009132 -0.000001568 0.000010566 -0.000000318 0.000001914 0.000002551 -0.000002389 0.000001792 -0.000002928 -0.000005920 0.000009666 0.000001382 0.000002327 0.000006519 -0.000008715 -0.000000264 0.000003659 -0.000005524 -0.000000030 -0.000004267 -0.000001995 0.000002110 0.000008685 -0.000009971 0.000001553 0.000006406 -0.000007675 -0.000002517 0.000004627 -0.000007771 0.000002637 0.000011788 0.000001252 -0.000012442 -0.000011981 0.000002940 -0.000001419 -0.000010949 -0.000000442 -0.000003689 -0.000006209 0.000002207 -0.000001828 -0.000005121 0.000010218 0.000001372 -0.000001078 0.000005327 -0.000003974 0.000002010 0.000006911 -0.000000257 268.17949999999985 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000184686 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27780.inp" -scrdir="/scratch/" chk=000184686-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 000184686 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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 (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| 0.000585 0.000090 0.091070 0.025098 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.814824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.9320935986 262 608 262 80 80 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 47 47 47 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 0 268.17949999999985 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324634 0.000000 3.295405 3.058206 0.000000 5.207719 4.078668 2.329795 0.000000 3.289160 3.339454 4.369611 5.029033 0.000000 4.641335 4.664779 4.991085 5.192603 1.578793 0.000000 5.821866 5.994399 6.552671 6.726233 2.700924 1.582126 0.000000 3.165852 4.061512 5.201618 6.319999 1.557665 2.561789 3.048899 0.000000 2.411371 2.492749 2.789375 3.801206 1.594027 2.534070 3.997686 2.550596 0.000000 5.622104 6.299678 7.026333 7.656034 3.038474 2.558470 1.559912 2.530331 4.366858 0.000000 4.658247 5.421799 6.672447 7.579196 2.585174 2.973003 2.592393 1.541595 3.942496 1.541897 0.000000 5.392464 4.807981 4.886450 4.382301 2.562618 1.548416 2.613378 3.931732 3.019480 3.960123 4.412573 0.000000 3.889548 3.120006 5.022908 5.347830 1.553782 2.610266 3.402610 2.556108 2.574249 3.884971 3.202565 3.019330 0.000000 6.680991 6.446207 7.477755 7.380603 3.445339 2.649268 1.555527 3.916295 4.894436 2.541269 3.210095 3.122844 3.446077 0.000000 6.958909 7.208493 7.226012 7.196790 3.993950 2.545302 1.557585 4.361588 4.992514 2.514831 3.912976 3.121129 4.832481 2.505028 0.000000 3.645153 2.965148 2.388725 2.457165 2.596855 2.872331 4.448216 3.913405 1.528704 5.245037 5.125366 2.527359 3.214835 5.221263 5.164557 0.000000 4.873346 4.042470 3.614175 2.878323 2.914345 2.531384 3.948994 4.389608 2.538401 5.089240 5.283289 1.504570 3.364537 4.551850 4.451768 1.363163 0.000000 1.400333 1.251402 2.714671 4.147514 2.575022 3.909788 5.251103 3.116333 1.530864 5.413288 4.596862 4.348301 2.932984 5.956321 6.406695 2.514407 3.708524 0.000000 4.009307 3.174227 1.403477 1.255520 3.989182 4.340476 5.918011 5.167685 2.621812 6.677216 6.498404 3.859568 4.485000 6.695393 6.523524 1.492666 2.434042 2.998628 0.000000 1.481685 2.717134 4.098612 6.050305 4.581213 6.030524 7.159840 4.359519 3.781651 6.880066 5.737552 6.718041 4.850128 7.885738 8.374527 4.861668 6.122061 2.434188 4.970035 0.000000 4.353635 4.041664 1.479236 2.725571 5.837145 6.446717 8.013362 6.627352 4.258309 8.493252 8.120367 6.227407 6.394723 8.924900 8.621732 3.752889 4.851626 3.956448 2.438355 4.791108 0.000000 4.584054 4.997529 4.721912 5.135273 2.150946 1.114645 2.144264 2.793113 2.570977 2.783154 3.353879 2.147794 3.509177 3.528515 2.589755 2.918678 2.765161 4.055723 4.233867 6.050158 6.140829 0.000000 3.087783 4.468762 4.998985 6.341715 2.187236 2.859216 3.415909 1.110390 2.648650 2.765426 2.165165 4.274414 3.500362 4.588145 4.434514 4.018189 4.603410 3.329528 5.144727 4.377689 6.380925 2.635296 0.000000 2.642547 3.656616 5.264826 6.587719 2.191572 3.524406 4.072623 1.105895 2.853832 3.496875 2.189562 4.741928 2.717064 4.735540 5.445921 4.320011 5.001562 2.832283 5.407999 3.567582 6.603326 3.801065 1.771507 0.000000 2.395278 3.287582 2.820088 4.209188 2.196799 2.832057 4.187578 2.626701 1.107441 4.333165 4.028352 3.558009 3.500371 5.348634 4.987272 2.160450 3.140383 2.123445 2.991749 3.860436 4.235457 2.424731 2.245676 3.024944 0.000000 6.643649 7.297277 8.130559 8.688654 4.063036 3.519483 2.185611 3.500516 5.455255 1.108752 2.193546 4.779775 4.699329 2.669526 2.794993 6.295193 6.033123 6.459689 7.745438 7.841341 9.599146 3.789609 3.768851 4.353076 5.440589 0.000000 5.580649 6.570726 6.877204 7.672075 3.403768 2.852386 2.186611 2.764763 4.424406 1.111003 2.166861 4.296500 4.561972 3.485090 2.631522 5.321922 5.271685 5.539838 6.658043 6.894471 8.302067 2.620130 2.534100 3.763530 4.112928 1.779871 0.000000 5.091777 5.471990 7.134008 7.864107 2.872236 3.360237 2.879840 2.190388 4.367177 2.192356 1.107539 4.581545 2.912928 2.925685 4.328895 5.454578 5.516744 4.868083 6.849771 6.032356 8.577360 4.021170 3.092041 2.536086 4.697011 2.539412 3.094827 0.000000 4.978983 6.074926 7.328177 8.455505 3.533645 3.991659 3.542148 2.176550 4.714823 2.180876 1.107302 5.476536 4.162412 4.162348 4.687066 6.017938 6.291132 5.201945 7.318922 5.919445 8.733246 4.198695 2.484404 2.501765 4.638778 2.514210 2.491362 1.771549 0.000000 6.324862 5.850422 5.546897 4.833878 3.528921 2.197487 2.837424 4.748053 3.933914 4.289352 5.058971 1.107209 4.085739 3.377599 2.752032 3.309816 2.133414 5.343594 4.476977 7.697525 6.813481 2.471195 4.952682 5.657974 4.277698 4.985562 4.509585 5.295904 6.085442 0.000000 5.868597 4.954245 5.544683 4.853024 2.923819 2.204451 2.883572 4.311585 3.622297 4.283776 4.617751 1.110222 2.794611 2.799532 3.567290 3.164433 2.141819 4.723642 4.445378 7.078398 6.853243 3.087300 4.884592 5.011541 4.359422 4.966336 4.856538 4.517046 5.722725 1.763943 0.000000 3.460752 2.671523 5.126284 5.741034 2.200913 3.563748 4.325355 2.724805 2.897892 4.515174 3.491414 4.069017 1.104085 4.365074 5.807349 3.759015 4.200333 2.670026 4.823811 4.145167 6.411282 4.335430 3.690304 2.418869 3.791274 5.303723 5.156863 3.134334 4.253184 5.152650 3.866678 0.000000 4.846717 4.178954 6.083103 6.265782 2.210923 2.824806 3.086118 2.906809 3.544737 3.573150 2.988270 3.275734 1.100323 2.701725 4.563770 4.130158 4.006676 4.002502 5.470341 5.774510 7.469229 3.859581 3.942458 3.170181 4.368918 4.177251 4.456277 2.394655 3.969093 4.211697 2.813431 1.778123 0.000000 4.309657 2.974885 4.747899 4.650343 2.215495 2.955706 3.938828 3.521478 2.748135 4.723845 4.239497 2.775303 1.103427 3.874104 5.197986 2.848325 2.838247 3.091674 3.983550 5.218139 6.032651 3.850858 4.343505 3.697044 3.809698 5.539547 5.363998 3.954797 5.235360 3.848096 2.381188 1.770754 1.785125 0.000000 7.057970 6.498343 7.427343 6.989948 3.787176 2.877924 2.221206 4.608712 5.060014 3.521856 4.160787 2.756573 3.600741 1.104843 2.840169 5.068886 4.176759 6.148493 6.473529 8.262070 8.819802 3.809426 5.283070 5.400128 5.632311 3.731108 4.363382 3.846866 5.174711 2.899104 2.168451 4.610289 2.932157 3.706270 0.000000 7.628986 7.519421 8.510889 8.415160 4.448642 3.579681 2.184948 4.695631 5.913942 2.820391 3.705975 4.082526 4.497247 1.106786 2.637604 6.268018 5.556899 6.991398 7.742021 8.830993 9.963390 4.303589 5.291146 5.524475 6.273529 2.500227 3.724517 3.419780 4.476093 4.132325 3.787780 5.352479 3.676408 4.963294 1.780065 0.000000 6.357461 6.046401 7.515877 7.560283 3.303225 3.031546 2.231778 3.638403 4.847237 2.766946 2.883622 3.610806 2.937528 1.102614 3.492417 5.352880 4.873593 5.663074 6.814999 7.424943 8.961008 4.014164 4.508622 4.249570 5.413589 2.903400 3.838160 2.254518 3.808351 4.126377 3.144361 3.685753 1.980917 3.505661 1.784963 1.777198 0.000000 7.492081 7.447803 7.352647 6.968184 4.438182 2.894046 2.225843 5.108658 5.322509 3.501722 4.787876 2.882651 5.098153 2.726946 1.105513 5.183104 4.223675 6.767213 6.472879 8.908878 8.694032 3.052268 5.255014 6.164688 5.440229 3.766555 3.705014 5.065994 5.655053 2.207273 3.217456 6.155056 4.829428 5.240554 2.615456 2.891563 3.800824 0.000000 6.749475 7.244910 6.864440 6.995449 4.134943 2.722807 2.213759 4.405230 4.856305 2.819565 4.182920 3.395925 5.251359 3.489573 1.106725 5.038022 4.471486 6.321750 6.286339 8.206804 8.211173 2.289217 4.202335 5.510454 4.621622 3.266611 2.482379 4.828486 4.848226 2.978367 4.115405 6.173409 5.182630 5.624706 3.833088 3.696271 4.386071 1.790893 0.000000 7.777286 8.127918 8.276714 8.301307 4.833568 3.512896 2.197753 4.960744 5.956130 2.686461 4.194117 4.164133 5.586073 2.774751 1.106609 6.235700 5.538749 7.314156 7.612893 9.161125 9.683508 3.581778 5.043272 6.018675 5.917996 2.511796 2.828522 4.553600 4.804170 3.785458 4.471340 6.510286 5.157316 6.043884 3.264058 2.446603 3.737206 1.781303 1.787563 0.000000 5.749804 4.709788 3.927205 2.504176 4.004935 3.529586 4.829820 5.487853 3.520440 6.076675 6.355657 2.248185 4.306343 5.315705 5.120616 2.112294 1.098460 4.546185 2.576309 6.922264 4.923389 3.699350 5.674549 6.079083 4.069947 6.973779 6.242395 6.553763 7.374511 2.485748 2.681690 5.117335 4.901938 3.603612 4.763459 6.271312 5.705138 4.689486 5.130537 6.200381 0.000000 2.135606 2.688464 4.815886 6.514851 4.643597 6.190350 7.211263 4.409954 4.136538 6.923263 5.644072 6.865471 4.581984 7.736919 8.550256 5.231824 6.386768 2.726773 5.480938 1.103340 5.561534 6.395797 4.678477 3.469861 4.438064 7.813686 7.100490 5.743240 5.827294 7.908466 7.060462 3.693266 5.414094 4.980594 8.115813 8.671771 7.139921 9.074983 8.520413 9.290357 7.208027 0.000000 2.058595 3.784277 4.783857 6.896596 5.195496 6.589373 7.614541 4.682754 4.468668 7.135960 5.976115 7.435948 5.634304 8.440704 8.780849 5.653977 6.917394 3.315948 5.779238 1.099140 5.402027 6.490986 4.520618 3.872400 4.312041 8.056874 7.033993 6.378131 5.966002 8.367547 7.871260 4.946324 6.491022 6.124123 8.921134 9.319142 7.995280 9.412458 8.533230 9.502836 7.754883 1.817672 0.000000 2.129431 2.711044 3.713282 5.649745 5.184994 6.567724 7.833680 5.215047 4.134504 7.711638 6.657632 7.049399 5.398508 8.556952 8.988413 4.921349 6.236028 2.725356 4.701610 1.103203 4.105331 6.559599 5.207561 4.518290 4.254347 8.715020 7.709046 6.939899 6.925136 8.011093 7.417398 4.742362 6.399457 5.561451 8.820483 9.552733 8.140471 9.428624 8.789286 9.847505 6.898615 1.795322 1.817101 0.000000 4.191486 4.362621 2.057350 3.790223 6.211241 6.934132 8.458745 6.765436 4.626091 8.753975 8.289559 6.928922 6.862592 9.455392 9.100514 4.445027 5.649117 4.155650 3.319339 4.444478 1.099244 6.548005 6.410173 6.643851 4.422386 9.861530 8.482668 8.813839 8.778567 7.541928 7.601319 6.765805 7.948925 6.647685 9.462217 10.473069 9.449664 9.286937 8.623398 10.123784 5.849357 5.338193 4.871684 3.713090 0.000000 5.267847 4.970146 2.130569 2.639705 6.392724 6.763293 8.319012 7.262199 4.840924 8.903126 8.704398 6.402497 7.037284 9.275386 8.743514 4.095549 4.988623 4.819548 2.705342 5.830674 1.103015 6.365550 6.950699 7.372263 4.738812 9.999327 8.649927 9.207349 9.355016 6.826556 7.092947 7.190818 8.073444 6.614615 9.100883 10.284629 9.430693 8.728048 8.267018 9.819761 4.871262 6.621402 6.397195 5.187816 1.817489 0.000000 4.719845 3.917594 2.126030 2.776215 6.205803 6.916698 8.493097 7.087272 4.694126 9.039057 8.574729 6.571966 6.505481 9.249886 9.198907 4.109956 5.152038 4.174210 2.752201 4.942099 1.103086 6.768881 6.991790 6.968562 4.896133 10.133995 8.964248 8.908263 9.228034 7.225806 7.044740 6.438205 7.581832 6.023252 9.073511 10.323464 9.204331 9.212685 8.895862 10.270709 5.137752 5.557439 5.676889 4.124813 1.817052 1.797578 0.000000 C17H26O4 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 0 268.17949999999985 AuxInfo=1/0/N:14,15,13,21,20,11,17,12,10,8,16,6,9,19,18,7,5,4,2,3,1/E:(1,2)/CRV:7.3,11.3,14.3,15.3,18.1,19.1/rA:47OO1OO1CCCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8s10;s6;s5;s7;s7;s9;s12s16;s1s2s9;s3s4s16;s1;s3;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4979940 0.2236916 0.1763166 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= 15931 NPrTT= 79920 LenC2= 14432 LenP2D= 46034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -962.544728728741 -962.424919691423 0.119809037318 -962.815496739412 -0.390577047989 -962.847499219512 -0.032002480100 -963.035058616446 -0.187559396934 -963.050627024770 -0.015568408324 -963.051458615236 -0.000831590466 -963.051786044784 -0.000327429549 -963.051810715118 -0.000024670334 -963.051813629297 -0.000002914179 -963.051962370818 -0.000148741521 -963.051964524188 -0.000002153370 -963.051963613935 0.000000910254 -963.051964717840 -0.000001103905 -963.051964765828 -0.000000047988 -963.051964768089 -0.000000002261 -963.051964768379 -0.000000000291 -963.051964768437 -0.000000000058 -963.051964768431 0.000000000006 -963.051964768 19 9.582334549079e+02 -5.994459558786e+03 2.199242045511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652448 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= 810000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.71D+02 8.63D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.96D+01 2.40D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.80D-01 4.51D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.51D-04 7.69D-04. 69 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.04D-08 6.58D-06. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.53D-13 1.46D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.27D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.351 11.432 190.716 -3.647 -9.164 149.042 351.728 25.426 328.222 -6.814 -37.796 288.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8118S 2017-10-13T18:29:29.000+02:00 -18.80157 -18.80087 -18.75229 -18.74906 -10.02167 -10.01968 -9.94720 -9.94529 -9.92254 -9.92204 -9.92113 -9.91589 -9.91480 -9.90531 -9.90311 -9.88851 -9.88825 -9.88622 -9.88308 -9.88230 -9.87421 -1.00283 -0.99771 -0.92346 -0.92017 -0.78863 -0.74817 -0.72021 -0.69455 -0.68198 -0.65884 -0.64479 -0.62382 -0.61268 -0.60344 -0.58746 -0.55068 -0.52669 -0.51288 -0.49221 -0.46945 -0.46221 -0.45143 -0.43972 -0.43299 -0.41590 -0.41368 -0.41037 -0.40818 -0.40329 -0.39401 -0.38549 -0.38188 -0.37663 -0.37164 -0.36841 -0.35818 -0.35422 -0.34369 -0.34096 -0.33634 -0.33342 -0.32882 -0.32826 -0.31836 -0.30709 -0.30046 -0.29997 -0.29861 -0.29287 -0.28550 -0.28285 -0.26655 -0.25602 -0.25176 -0.24697 -0.24627 -0.22731 -0.22220 -0.21567 -0.07380 -0.04046 0.02219 0.04224 0.05560 0.07034 0.08210 0.08653 0.08907 0.09623 0.10117 0.10511 0.10937 0.11884 0.12012 0.12524 0.13068 0.13804 0.14079 0.14294 0.14901 0.15292 0.15840 0.16222 0.16465 0.16481 0.17030 0.17143 0.17526 0.17935 0.18132 0.18262 0.18846 0.19270 0.20026 0.20414 0.20830 0.21284 0.21862 0.22404 0.22796 0.23064 0.24012 0.24183 0.24580 0.25012 0.25858 0.26320 0.26892 0.27908 0.28388 0.28667 0.28993 0.29868 0.30264 0.30849 0.31205 0.31834 0.32511 0.33305 0.34531 0.34893 0.34945 0.35914 0.36135 0.37449 0.38692 0.38847 0.39591 0.40031 0.40401 0.41068 0.41722 0.42061 0.43154 0.44486 0.45600 0.46226 0.47397 0.47849 0.49067 0.49711 0.49974 0.51527 0.51673 0.53400 0.53934 0.55033 0.55646 0.57236 0.57322 0.59077 0.60193 0.62215 0.62534 0.63050 0.67473 0.68394 0.69183 0.71214 0.71968 0.76054 0.77257 0.79050 0.80606 0.81239 0.82764 0.83721 0.84973 0.85891 0.86090 0.86842 0.87245 0.89554 0.92032 0.94208 0.95607 0.96665 0.97277 0.98422 0.99296 1.00382 1.01805 1.03567 1.03888 1.05973 1.06077 1.06740 1.07523 1.07889 1.09090 1.09474 1.10133 1.11023 1.11601 1.13019 1.14801 1.15835 1.16226 1.17551 1.18301 1.18796 1.20297 1.22884 1.24638 1.28526 1.28733 1.30073 1.31732 1.33661 1.34964 1.39982 1.41583 1.46620 1.47953 1.53494 1.58087 1.66993 1.73269 1.77323 1.83765 22.36732 22.50731 22.51087 22.51493 22.53239 22.56709 22.59317 22.61668 22.64879 22.65248 22.67654 22.69308 22.70762 22.72112 22.73537 22.75389 22.76707 41.51493 41.53283 41.56973 41.60706 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268771 -0.235426 -0.289379 -0.252192 0.346493 -0.090525 0.324288 -0.482427 -0.306152 -0.435975 -0.446974 -0.559631 -0.815282 -0.777313 -0.773168 0.301043 -0.387881 0.212735 0.105188 -0.509687 -0.501514 0.200959 0.195334 0.224051 0.264868 0.197489 0.190748 0.210011 0.199148 0.232629 0.241391 0.231760 0.221098 0.249307 0.222740 0.212372 0.218895 0.214391 0.214089 0.215990 0.259254 0.237848 0.231575 0.240769 0.227367 0.242688 0.245777 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 O O O O C C C C C C C C C C C C C C C C C -0.268771 -0.235426 -0.289379 -0.252192 0.346493 0.110435 0.324288 -0.063043 -0.041283 -0.047737 -0.037815 -0.085610 -0.113117 -0.123306 -0.128698 0.301043 -0.128627 0.212735 0.105188 0.200505 0.214318 0.00000 -6.65518608e-01 8.54918930e-01 -8.43540500e-01 2.35351322e+02 1.14318341e+01 1.90716369e+02 -3.64669459e+00 -9.16437142e+00 1.49042412e+02 -13.3963 -9.8891 -5.3984 0.0004 0.0006 0.0010 20.9512 51.3750 55.3896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7094 51.3582 55.3541 67.0146 84.7155 91.7838 94.4762 107.5203 120.2940 139.2299 159.0810 178.6734 192.8741 209.4920 222.6444 223.7518 230.6137 260.1208 266.0360 271.7979 282.4296 291.3426 301.7707 316.4333 326.5562 351.5343 379.5268 404.8139 421.5537 429.0699 446.9355 494.3452 496.7926 529.8533 560.4867 592.9596 663.0395 680.7384 703.7914 720.3298 739.1984 767.9255 800.7117 839.4649 845.0347 864.9402 885.2536 886.7308 903.2467 923.0797 932.6932 935.4130 959.5603 965.9148 977.9140 982.6394 1001.9427 1024.5253 1033.5398 1051.9459 1063.8329 1079.1281 1096.1088 1110.3870 1113.8077 1116.6689 1118.6890 1145.1788 1147.5198 1149.2559 1159.2502 1182.4275 1189.8253 1201.9160 1220.1410 1226.9636 1246.3006 1260.2043 1290.3501 1304.1814 1312.8704 1329.1345 1333.9424 1342.5397 1346.6225 1349.7239 1357.3983 1376.1572 1393.5643 1401.7425 1418.4501 1420.9874 1442.2145 1450.4867 1451.8649 1452.2970 1460.0779 1462.5475 1464.4201 1464.6937 1471.6709 1474.2975 1477.3824 1481.1859 1492.9140 1495.8252 1617.5079 1637.5027 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