Gaussian 16 GINC-NODE005 QSB14101 m-terphenyl 2-radical attack benzene - irc r ES64L-G16RevC.01 26-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 288.2567999999998 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8255,-1.6811,1.8768;-.8725,-2.7087,2.0573;.0288,-2.9794,.9972;.102,-2.1751,-.103;-.6974,-.8934,-.2511;-1.8046,-.8737,.7759;-2.6029,-1.5408,2.6204;-.8761,-3.3175,2.9519;.6654,-3.8565,1.0547;-2.569,-.1131,.6536;.7649,-2.4479,-.9167;.0272,.5647,-.2867;.115,1.2845,-1.5067;.2835,2.6784,-1.5315;.4181,3.4067,-.3597;.4782,2.7078,.8371;.3162,1.3138,.8821;.315,3.1774,-2.4939;.5209,4.485,-.3814;.665,3.2319,1.7681;-1.1625,-.9254,-1.2458;.4758,.666,2.2078;-.2837,1.0743,3.308;1.4181,-.3479,2.3723;-.1356,.4451,4.537;-1.0178,1.8634,3.1837;1.5743,-.9721,3.6052;2.0198,-.6546,1.5244;.7912,-.585,4.6871;-.7459,.7534,5.3781;2.3029,-1.7668,3.7177;.9045,-1.0784,5.6454;.0302,.5872,-2.8134;.8555,-.5116,-3.067;-.8617,1.0061,-3.8035;.7661,-1.2018,-4.2697;1.5755,-.8135,-2.3145;-.9521,.3159,-5.0075;-1.5072,1.8568,-3.6139;-.1448,-.7939,-5.2403;1.4092,-2.055,-4.4516;-1.6609,.6387,-5.761;-.2215,-1.335,-6.1758; g16 Output=mterPh_rad_PhHatt_d_ircr.log nprocshared=8 mem=32GB chk=mterPh_rad_PhHatt_d_ircr #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 m-terphenyl 2-radical attack benzene - irc r 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.413 1.3654 1.0849 1.4175 1.0821 1.3648 1.0853 1.5178 1.0844 1.5102 1.6287 1.0985 1.0853 1.4192 1.418 1.4042 1.4835 1.3863 1.0845 1.3872 1.0835 1.4041 1.0846 1.4841 1.3979 1.394 1.3887 1.0849 1.3907 1.0839 1.3939 1.0839 1.3905 1.0841 1.0837 1.3974 1.3969 1.3896 1.0844 1.3907 1.0846 1.3922 1.0837 1.392 1.0837 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 121.5159 119.3278 119.1472 118.173 120.8349 120.8553 121.6303 119.1873 119.1753 123.2301 119.307 117.4613 109.3173 121.5878 106.6622 109.2281 107.8039 101.226 123.4887 119.6375 116.6725 120.0255 123.0665 115.3428 121.7414 121.0136 117.2449 121.209 118.4229 120.3661 117.9554 121.0073 120.9739 121.5234 120.3001 118.1728 121.4361 121.8473 116.7138 121.1435 119.7065 119.1352 120.4192 119.3343 120.2066 120.4636 119.2573 120.2741 120.0704 119.8619 120.067 120.1073 119.7671 120.1237 119.7643 120.0769 120.1579 119.7155 121.3251 118.9594 120.643 119.0213 120.3329 120.4217 119.4246 120.1257 119.9993 119.8766 120.1237 120.1833 119.7796 120.0341 119.764 120.1296 120.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 33 14 33 16 22 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -6.5773 177.6392 172.3133 -3.4702 -7.1493 178.182 173.9581 -0.7106 8.17 -170.8526 -176.0474 4.93 3.8809 -176.5868 -177.0965 2.4358 -15.3837 113.3149 -131.6865 165.0759 -66.2255 48.7731 17.0397 -168.1456 -118.2041 56.6106 132.6143 -52.5709 107.1487 -87.7913 -124.1138 40.9461 -10.5751 154.4848 157.2895 -22.6507 -8.8795 171.1804 -156.6175 23.9961 9.0837 -170.3028 2.2725 -178.2448 -177.7851 1.6975 -51.6674 128.3283 128.3898 -51.6145 4.548 -178.3191 -174.9247 2.2082 -4.3275 174.9535 178.5386 -2.1804 -2.7349 176.6816 177.9692 -2.6142 -125.2297 56.1811 55.3563 -123.2328 179.0922 1.3851 -2.3108 179.9821 -179.5498 -0.3639 1.8326 -178.9814 1.1329 -178.5578 178.8199 -0.8708 -0.1767 179.3259 -179.3543 0.1483 0.5471 -179.7914 -179.7629 -0.1013 -1.0244 179.3143 179.4748 -0.1865 178.2057 -2.3986 -1.7901 177.6055 -178.1965 -0.1199 1.7993 179.8759 0.502 -179.7258 -178.8857 0.8865 -0.5259 178.8484 -178.589 0.7853 0.7978 -179.5408 -178.9739 0.6875 -0.7861 179.5524 179.8412 0.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 16 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00357 0.00592 0.01104 0.01310 0.01472 0.01581 0.01742 0.01812 0.01849 0.01859 0.01976 0.02009 0.02092 0.02112 0.02137 0.02144 0.02162 0.02172 0.02183 0.02188 0.02192 0.02194 0.02197 0.02201 0.02202 0.02204 0.02206 0.02211 0.02214 0.02215 0.02223 0.02239 0.02247 0.02297 0.02493 0.02715 0.03453 0.05045 0.06410 0.06804 0.14888 0.15787 0.15979 0.15983 0.15991 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16050 0.16461 0.20822 0.21983 0.21993 0.21999 0.22006 0.22015 0.22119 0.22140 0.22687 0.23472 0.23494 0.23700 0.24292 0.24643 0.25715 0.29052 0.29340 0.30682 0.32669 0.33832 0.34116 0.34349 0.35367 0.35375 0.35408 0.35409 0.35444 0.35450 0.35456 0.35471 0.35509 0.35531 0.35546 0.35546 0.35551 0.35570 0.35579 0.35590 0.35724 0.35763 0.38740 0.41203 0.42250 0.42369 0.42435 0.42514 0.42588 0.42827 0.45409 0.46060 0.46361 0.46426 0.46553 0.46701 0.46877 0.47085 0.47373 0.47426 0.47496 0.48582 0.50614 0.52813 0.66389 -2.02489928e-08 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 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 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 2.67719 2.56854 2.04966 2.67526 2.04467 2.57108 2.05025 2.84620 2.04871 2.84308 2.90112 2.08582 2.05035 2.66069 2.66152 2.63967 2.82232 2.62123 2.04918 2.62273 2.04747 2.63957 2.04934 2.82139 2.64216 2.63544 2.62609 2.05026 2.62909 2.04692 2.63222 2.04816 2.62938 2.04844 2.04790 2.64001 2.63979 2.62885 2.04853 2.62997 2.04967 2.63057 2.04784 2.62968 2.04792 2.04746 2.11818 2.08120 2.08355 2.08300 2.10024 2.09951 2.12161 2.07954 2.08173 2.13650 2.09800 2.04833 1.95840 1.97960 1.85746 1.98023 1.84789 1.82520 2.14117 2.10228 2.03909 2.08977 2.12195 2.07017 2.09969 2.13348 2.04980 2.10741 2.07490 2.10087 2.08223 2.10062 2.10032 2.11294 2.09904 2.07119 2.09374 2.14290 2.04629 2.08899 2.11688 2.07666 2.10505 2.08030 2.09755 2.10186 2.08513 2.09616 2.09454 2.09197 2.09667 2.09855 2.08898 2.09566 2.08899 2.09683 2.09731 2.11463 2.09377 2.07439 2.10485 2.08440 2.09382 2.10478 2.08090 2.09746 2.09678 2.09017 2.09623 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-0.00001 -0.00002 2.67717 2.56856 2.04966 2.67527 2.04467 2.57107 2.05025 2.84618 2.04871 2.84305 2.90116 2.08582 2.05035 2.66068 2.66150 2.63968 2.82232 2.62123 2.04918 2.62273 2.04747 2.63957 2.04934 2.82138 2.64217 2.63543 2.62609 2.05026 2.62910 2.04692 2.63224 2.04816 2.62937 2.04844 2.04790 2.64002 2.63978 2.62883 2.04853 2.62999 2.04967 2.63058 2.04784 2.62966 2.04792 2.04746 2.11818 2.08122 2.08354 2.08300 2.10025 2.09950 2.12161 2.07954 2.08174 2.13652 2.09799 2.04832 1.95841 1.97952 1.85754 1.98027 1.84793 1.82512 2.14119 2.10223 2.03911 2.08968 2.12202 2.07019 2.09969 2.13351 2.04978 2.10741 2.07492 2.10086 2.08223 2.10062 2.10032 2.11295 2.09903 2.07120 2.09373 2.14289 2.04630 2.08898 2.11690 2.07666 2.10505 2.08028 2.09757 2.10186 2.08514 2.09616 2.09454 2.09198 2.09666 2.09855 2.08899 2.09565 2.08899 2.09683 2.09731 2.11465 2.09375 2.07438 2.10485 2.08441 2.09381 2.10479 2.08091 2.09745 2.09678 2.09017 2.09623 2.09659 2.09050 2.09609 2.08887 2.09695 2.09736 0.02215 3.13213 -3.09515 0.01483 0.05928 -3.12233 -3.10664 -0.00506 -0.02375 3.09133 -3.13375 -0.01867 -0.05588 3.11511 3.11226 0.00006 0.12326 2.39567 -1.89036 -3.04694 -0.77452 1.22263 -0.12519 3.05507 -2.39721 0.78304 1.89426 -1.20867 1.74219 -1.45496 -2.27959 0.80644 -0.27426 2.81177 3.06919 -0.05014 -0.01849 -3.13781 -3.06638 0.05017 0.02025 3.13680 0.00690 -3.13677 3.12727 -0.01640 -1.24683 1.92549 1.91643 -1.19444 0.00319 3.14098 -3.13629 0.00150 -0.00133 3.13467 -3.13912 -0.00312 -0.01059 -3.12850 3.13651 0.01860 -1.95192 1.22876 1.16528 -1.93723 -3.14093 0.02615 -0.03752 3.12956 3.13987 -0.01074 0.03710 -3.11351 0.01128 -3.12657 3.12713 -0.01072 -0.01056 3.13147 3.14010 -0.00105 0.01577 -3.13679 -3.12958 0.00105 -0.01615 3.13641 3.12500 -0.00562 -3.12343 0.00161 -0.01223 3.11281 3.12612 -0.02537 0.01455 -3.13694 0.00151 3.13822 -3.12344 0.01327 -0.00616 3.13436 -3.13776 0.00276 0.00707 -3.13922 -3.12962 0.00727 -0.00476 3.14153 3.13790 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.000879 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.962562e-09 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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.4167 1.3592 1.0846 1.4157 1.082 1.3606 1.0849 1.5061 1.0841 1.5045 1.5352 1.1038 1.085 1.408 1.4084 1.3969 1.4935 1.3871 1.0844 1.3879 1.0835 1.3968 1.0845 1.493 1.3982 1.3946 1.3897 1.0849 1.3913 1.0832 1.3929 1.0838 1.3914 1.084 1.0837 1.397 1.3969 1.3911 1.084 1.3917 1.0846 1.392 1.0837 1.3916 1.0837 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 121.3628 119.2439 119.3788 119.347 120.3347 120.2933 121.5594 119.1491 119.2743 122.4127 120.2065 117.3605 112.2081 113.4226 106.4248 113.4586 105.8765 104.5763 122.68 120.4517 116.8311 119.7353 121.5786 118.6122 120.3036 122.2396 117.4451 120.7459 118.8829 120.3712 119.3032 120.3569 120.3396 121.0627 120.2659 118.6707 119.9626 122.779 117.2436 119.6905 121.2884 118.9838 120.6107 119.1923 120.1808 120.4276 119.4694 120.101 120.0083 119.8609 120.1304 120.2378 119.6899 120.0722 119.6905 120.1396 120.167 121.1592 119.9639 118.854 120.5991 119.4271 119.967 120.5952 119.2269 120.1755 120.1365 119.7578 120.1052 120.1256 119.7776 120.0968 119.684 120.1459 120.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 33 14 33 16 22 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 1.2755 179.4614 -177.3294 0.8564 3.3998 -178.8911 -177.9971 -0.288 -1.3653 177.111 -179.5519 -1.0756 -3.209 178.4773 178.3166 0.0029 7.0779 137.2778 -108.2884 -174.563 -44.3631 70.0707 -7.1862 175.0268 -137.3677 44.8454 108.5125 -69.2744 99.8144 -83.3574 -130.6157 46.2124 -15.7196 161.1086 175.8535 -2.8764 -1.0685 -179.7984 -175.694 2.866 1.1687 179.7286 0.3995 -179.7188 179.189 -0.9293 -71.4391 110.3225 109.7965 -68.4419 0.1849 179.9635 -179.6951 0.0835 -0.0792 179.5999 -179.8579 -0.1787 -0.609 -179.2472 179.7069 1.0687 -111.8441 70.3983 66.7527 -111.005 -179.9614 1.4992 -2.1519 179.3087 179.9012 -0.6161 2.1281 -178.3893 0.647 -179.1383 179.1719 -0.6133 -0.6064 179.4192 179.9142 -0.0602 0.9038 -179.7264 -179.3115 0.0582 -0.9257 179.7047 179.0486 -0.321 -178.9609 0.0929 -0.7034 178.3504 179.1155 -1.4535 0.8367 -179.7323 0.088 179.8078 -178.9608 0.7591 -0.3551 179.5838 -179.7806 0.1582 0.405 -179.8648 -179.3139 0.4164 -0.2724 179.9975 179.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 11 18 19 20 21 26 28 30 31 32 37 39 41 42 43 1 2 3 4 5 6 12 13 14 15 16 17 22 23 24 25 27 29 33 34 35 36 38 40 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 43 43 43 1.00e+00 60 F C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8255,-1.6811,1.8768;-.8725,-2.7087,2.0573;.0288,-2.9794,.9972;.102,-2.1751,-.103;-.6974,-.8934,-.2511;-1.8045,-.8737,.7759;-2.6029,-1.5408,2.6204;-.8761,-3.3175,2.9519;.6654,-3.8565,1.0547;-2.569,-.1131,.6536;.7649,-2.4479,-.9168;.0272,.5647,-.2867;.115,1.2845,-1.5067;.2835,2.6784,-1.5315;.4181,3.4067,-.3597;.4782,2.7078,.8371;.3162,1.3138,.8821;.315,3.1774,-2.4939;.5209,4.485,-.3814;.665,3.2319,1.7681;-1.1625,-.9254,-1.2458;.4758,.666,2.2078;-.2837,1.0743,3.308;1.4181,-.3479,2.3723;-.1357,.4451,4.537;-1.0178,1.8634,3.1837;1.5743,-.9721,3.6052;2.0198,-.6546,1.5244;.7912,-.585,4.6871;-.7459,.7534,5.3781;2.3029,-1.7668,3.7177;.9045,-1.0784,5.6454;.0302,.5872,-2.8134;.8555,-.5116,-3.067;-.8617,1.0061,-3.8035;.7661,-1.2018,-4.2697;1.5755,-.8135,-2.3145;-.9521,.3159,-5.0075;-1.5072,1.8568,-3.6139;-.1448,-.7939,-5.2403;1.4092,-2.055,-4.4516;-1.6609,.6387,-5.761;-.2215,-1.335,-6.1758; 0.000000 1.413002 0.000000 2.428450 1.417543 0.000000 2.806909 2.429270 1.364808 0.000000 2.533922 2.941865 2.537125 1.517845 0.000000 1.365400 2.424445 2.800748 2.470079 1.510245 0.000000 1.084896 2.162239 3.410276 3.890450 3.506420 2.117612 0.000000 2.175984 1.082087 2.180306 3.404987 4.020836 3.401351 2.499731 0.000000 3.407649 2.165104 1.085261 2.117684 3.513129 3.882687 4.300601 2.503129 0.000000 2.123128 3.403742 3.883581 3.458140 2.220386 1.085264 2.430512 4.291408 4.963337 0.000000 3.886071 3.405006 2.118388 1.084418 2.235599 3.456191 4.967473 4.291279 2.425000 4.362571 0.000000 3.627241 4.125404 3.769506 2.747033 1.628671 2.559982 4.449875 5.135759 4.664087 2.843228 3.164985 0.000000 4.899792 5.442650 4.945462 3.733564 2.641934 3.681376 5.692200 6.483765 5.770030 3.718050 3.834226 1.419184 0.000000 5.921938 6.575416 6.202374 5.062603 3.919091 4.722411 6.585606 7.576009 7.038362 4.550146 5.185392 2.466315 1.404214 0.000000 5.993421 6.701102 6.540207 5.596631 4.443757 4.954921 6.517983 7.606306 7.403709 4.726365 5.891233 2.869623 2.431254 1.386296 0.000000 5.064584 5.714087 5.707107 4.986774 3.941404 4.247503 5.542816 6.527647 6.570513 4.156468 5.453357 2.461471 2.765989 2.376799 1.387205 0.000000 3.813878 4.355924 4.304281 3.631611 2.680151 3.048593 4.437473 5.210981 5.184882 3.226883 4.193703 1.417954 2.397367 2.772852 2.435694 1.404099 0.000000 6.876762 7.534564 7.083502 5.866131 4.756770 5.620992 7.545249 8.559155 7.886131 5.389977 5.859529 3.432302 2.144238 1.084529 2.148978 3.367898 3.856220 0.000000 6.973253 7.722558 7.606571 6.679110 5.516237 5.955068 7.421501 8.598941 8.465447 5.635749 6.957838 3.952382 3.416749 2.154803 1.083453 2.155274 3.419819 2.492958 0.000000 5.509251 6.143085 6.291163 5.749246 4.790767 4.892720 5.846658 6.831605 7.124176 4.784321 6.283193 3.426756 3.849518 3.367423 2.149169 1.084611 2.141471 4.276696 2.492283 0.000000 3.280400 3.764930 3.266378 2.113488 1.098540 2.121834 4.171372 4.839888 4.150250 2.499152 2.478131 2.134476 2.565927 3.893576 4.695831 4.497832 3.424707 4.535885 5.731855 5.450392 0.000000 3.303682 3.637141 3.867049 3.681251 3.139171 3.101748 3.810270 4.271955 4.671024 3.506163 4.420734 2.536528 3.782839 4.250781 3.755858 2.459184 1.484108 5.332824 4.614199 2.610147 4.140548 0.000000 3.466666 4.027607 4.676504 4.726802 4.087819 3.538225 3.562288 4.445878 5.503705 3.698405 5.599477 3.643928 4.835710 5.129897 4.402771 3.058441 2.510469 6.200295 5.088434 2.815405 5.050585 1.397858 0.000000 3.541698 3.304383 3.278017 3.346327 3.413985 3.634610 4.201506 3.797037 3.822637 4.348107 3.956577 3.136536 4.405604 5.068118 4.749818 3.546500 2.489201 6.109418 5.634299 3.707752 4.481512 1.393964 2.407187 0.000000 3.801770 4.079000 4.927936 5.334079 5.003365 4.320955 3.701981 4.149516 5.592148 4.616699 6.238957 4.827982 6.106868 6.480034 5.749387 4.380189 3.783868 7.556647 6.398684 4.009266 6.031115 2.418280 1.388660 2.780151 0.000000 3.863134 4.710980 5.415567 5.325975 4.415910 3.729310 3.797084 5.188022 6.331076 3.565645 6.211189 3.849952 4.859798 4.958921 4.123000 2.908180 2.716486 5.978134 4.685150 2.590093 5.236289 2.148712 1.084909 3.388529 2.149737 0.000000 3.879247 3.376140 3.635846 4.167258 4.476413 4.408099 4.329212 3.454292 3.956147 5.159143 4.825109 4.461221 5.775235 6.432611 6.019208 4.733440 3.771398 7.483573 6.839811 4.677114 5.570015 2.417220 2.779984 1.390720 2.408450 3.864812 0.000000 3.995459 3.587219 3.105853 2.939109 3.254666 3.903053 4.832726 4.185023 3.508129 4.701969 3.278736 2.955916 4.071374 4.843818 4.754931 3.762273 2.681274 5.808444 5.682852 4.123092 4.227862 2.143598 3.387694 1.083949 3.864087 4.280262 2.151508 0.000000 3.993302 3.767416 4.464232 5.093993 5.166936 4.703078 4.087158 3.641069 4.890049 5.270961 5.905456 5.161842 6.505033 7.041262 6.445404 5.075761 4.278960 8.120967 7.174166 4.806834 6.255613 2.794945 2.410594 2.409893 1.393867 3.395277 1.390483 3.393632 0.000000 4.399060 4.798885 5.807385 6.271990 5.865354 4.994844 4.039407 4.740863 6.475660 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0.000000 1.416709 0.000000 2.444815 1.415685 0.000000 2.823257 2.423112 1.360557 0.000000 2.513815 2.910370 2.513239 1.506142 0.000000 1.359214 2.420520 2.819024 2.498983 1.504493 0.000000 1.084634 2.164452 3.423940 3.907205 3.492699 2.114325 0.000000 2.173965 1.081993 2.172601 3.395724 3.992239 3.393925 2.493115 0.000000 3.423683 2.162761 1.084946 2.114675 3.492754 3.903163 4.313504 2.490028 0.000000 2.125916 3.406525 3.903708 3.484715 2.216822 1.084997 2.441229 4.291544 4.987611 0.000000 3.906947 3.405723 2.123834 1.084130 2.223664 3.486835 4.990585 4.288743 2.436549 4.391542 0.000000 3.712524 4.204575 3.712005 2.542361 1.535207 2.541512 4.573805 5.265991 4.573224 2.788399 2.794377 0.000000 4.940223 5.415489 4.777112 3.464456 2.546267 3.690428 5.795389 6.492924 5.549617 3.769709 3.379993 1.407977 0.000000 6.096912 6.626230 5.998144 4.704543 3.834022 4.832220 6.882805 7.689993 6.728309 4.749208 4.524903 2.432769 1.396854 0.000000 6.294140 6.866448 6.350304 5.183930 4.349811 5.112609 6.989447 7.878070 7.078151 4.967307 5.099043 2.816531 2.419984 1.387095 0.000000 5.396401 5.968241 5.598296 4.619024 3.846981 4.364981 6.030133 6.913801 6.345640 4.280067 4.726149 2.428936 2.780507 2.394727 1.387890 0.000000 4.035918 4.578913 4.259852 3.348328 2.570029 3.049441 4.741337 5.541998 5.074372 3.155419 3.649455 1.408415 2.421834 2.787523 2.424424 1.396800 0.000000 7.029047 7.544195 6.854991 5.520486 4.687214 5.739891 7.821404 8.617541 7.544587 5.622014 5.229498 3.407361 2.142511 1.084378 2.149625 3.382456 3.871819 0.000000 7.332723 7.918720 7.400573 6.241471 5.433037 6.158377 7.987879 8.915810 8.097054 5.948634 6.102150 3.900003 3.402375 2.148725 1.083475 2.149259 3.405504 2.482928 0.000000 5.917960 6.488945 6.221667 5.390811 4.707579 5.027418 6.441845 7.348576 6.926953 4.903696 5.539585 3.403418 3.864896 3.381718 2.149304 1.084466 2.140239 4.285477 2.481766 0.000000 3.108159 3.527135 3.113392 2.104020 1.103770 2.095324 4.010681 4.570909 4.019570 2.570876 2.592138 2.104300 2.535416 3.916233 4.727126 4.510085 3.392850 4.574674 5.784902 5.467885 0.000000 3.471997 3.971678 3.963499 3.516122 3.021809 2.934070 4.009765 4.761839 4.744450 3.151622 4.062038 2.547473 3.816330 4.278614 3.761788 2.467684 1.493014 5.362966 4.616857 2.627673 4.054873 0.000000 3.749191 4.547838 4.916459 4.641366 3.932557 3.343986 3.914827 5.202924 5.757839 3.199517 5.329389 3.555119 4.748994 5.094170 4.434318 3.131646 2.500379 6.151368 5.154966 2.993213 4.874259 1.398170 0.000000 3.519230 3.515103 3.368614 3.259533 3.387791 3.415090 4.135762 4.137759 3.905599 3.979370 3.736376 3.279478 4.578082 5.163138 4.729235 3.490620 2.517296 6.224357 5.572572 3.584308 4.489354 1.394614 2.406144 0.000000 4.015469 4.681892 5.292824 5.357839 4.883070 4.065359 3.917147 5.066963 6.024550 4.019274 6.122718 4.778944 6.054143 6.460355 5.772441 4.429379 3.782972 7.525529 6.446525 4.131164 5.862945 2.421736 1.389668 2.782042 0.000000 4.247935 5.252837 5.640282 5.209295 4.228368 3.611874 4.332844 5.970430 6.561107 3.143277 5.883695 3.678530 4.668571 4.862691 4.175351 3.036471 2.689864 5.854240 4.810358 2.909717 5.013123 2.147498 1.084949 3.387090 2.150406 0.000000 3.800425 3.684997 3.895627 4.216530 4.455590 4.123471 4.136826 3.963217 4.287004 4.663890 4.799587 4.577379 5.921240 6.515248 6.002183 4.689856 3.793615 7.585856 6.785426 4.577204 5.547000 2.417815 2.777177 1.391255 2.407525 3.862104 0.000000 3.895758 3.589140 3.016432 2.795389 3.300077 3.742492 4.695126 4.248400 3.361907 4.466175 3.003758 3.202234 4.364565 4.996647 4.718082 3.667762 2.723329 5.996176 5.577369 3.918239 4.342712 2.145825 3.387783 1.083184 3.865198 4.280544 2.149525 0.000000 4.033013 4.278529 4.844294 5.176699 5.101192 4.405403 4.021916 4.462325 5.371388 4.678672 5.898153 5.197335 6.552747 7.074377 6.448264 5.077060 4.291174 8.158364 7.168860 4.810166 6.152792 2.798286 2.409888 2.412741 1.392913 3.394533 1.391410 3.394183 0.000000 4.668134 5.465077 6.222580 6.320438 5.731347 4.755681 4.344480 5.765436 6.979525 4.523892 7.130577 5.631494 6.849905 7.193633 6.459382 5.163686 4.645624 8.229910 7.054895 4.780744 6.640628 3.401416 2.146096 3.865868 1.083840 2.474767 3.391519 4.949014 2.151872 0.000000 4.339065 3.877683 3.984149 4.527919 5.075409 4.846837 4.696813 3.938888 4.100900 5.519591 5.011671 5.326079 6.640743 7.281622 6.821885 5.557879 4.661429 8.328317 7.599264 5.455519 6.140554 3.396751 3.861133 2.145825 3.391487 4.946060 1.083987 2.471409 2.150026 4.289646 0.000000 4.694198 4.839565 5.533018 6.045019 6.059778 5.266911 4.510911 4.792594 5.953816 5.538508 6.784574 6.256545 7.623204 8.157762 7.512314 6.134432 5.374851 9.241644 8.203130 5.802748 7.091770 3.881958 3.392608 3.395085 2.151858 4.290897 2.150795 4.289603 1.083704 2.481104 2.479177 0.000000 5.385071 5.762923 5.041027 3.733057 2.967695 4.195771 6.268535 6.824013 5.743243 4.336415 3.526932 2.540967 1.493507 2.470795 3.761122 4.272535 3.812861 2.635994 4.619306 5.356987 2.385358 5.087611 6.014608 5.710697 7.263610 5.932244 7.014397 5.384065 7.699963 8.047763 7.645328 8.740125 0.000000 5.712759 5.760510 4.791877 3.544890 3.343307 4.738878 6.695016 6.754840 5.270413 5.146677 3.031468 3.278242 2.518217 3.485723 4.721863 5.154447 4.575805 3.580638 5.565988 6.215184 2.739773 5.715306 6.812966 6.032349 7.963438 6.912575 7.306935 5.485803 8.179736 8.838042 7.763791 9.182729 1.397031 0.000000 6.011183 6.586837 6.059514 4.840334 3.856664 4.779078 6.756118 7.631377 6.833851 4.663649 4.784631 3.541342 2.503193 3.152159 4.449769 5.095358 4.743318 3.028707 5.179144 6.153284 3.062269 6.006425 6.717040 6.796741 7.983717 6.443128 8.051556 6.602794 8.579530 8.644393 8.757565 9.607048 1.396917 2.405539 0.000000 6.567517 6.562262 5.622258 4.531334 4.411203 5.684970 7.508637 7.486743 6.006796 6.073217 4.034924 4.578636 3.796024 4.684826 5.995084 6.507830 5.921197 4.571781 6.778496 7.577857 3.594375 7.022248 8.075245 7.307633 9.196661 8.143919 8.530842 6.746010 9.399562 10.044506 8.938613 10.373168 2.421872 1.391125 2.779438 0.000000 5.619059 5.454436 4.309834 3.085768 3.286296 4.775808 6.665569 6.409702 4.637899 5.350402 2.311189 3.209480 2.722948 3.651613 4.699675 4.983490 4.365418 3.898393 5.555640 5.981806 2.992214 5.396812 6.626236 5.498140 7.706875 6.877484 6.761391 4.805463 7.765758 8.656127 7.111778 8.748966 2.148246 1.084037 3.387830 2.148696 0.000000 6.827234 7.297189 6.734669 5.602747 4.811180 5.717188 7.561477 8.284949 7.416087 5.668158 5.475820 4.770518 3.786599 4.443369 5.784253 6.461745 6.051733 4.155305 6.465923 7.527801 3.844692 7.260994 7.994011 7.950278 9.213605 7.748880 9.176412 7.682094 9.748937 9.873762 9.813937 10.749983 2.422243 2.779613 1.391722 2.406823 3.863512 0.000000 6.128536 6.903946 6.547217 5.359140 4.153403 4.827249 6.753446 7.952232 7.416056 4.473043 5.443950 3.663507 2.695075 3.070086 4.203731 4.871166 4.664439 2.963024 4.850874 5.863881 3.488326 5.921416 6.436330 6.894090 7.729624 5.998738 8.115560 6.855483 8.484604 8.285637 8.920559 9.510463 2.146490 3.387199 1.084638 3.864073 4.281626 2.151940 0.000000 7.079563 7.286616 6.543120 5.473475 5.045630 6.118944 7.908929 8.218890 7.049628 6.301821 5.166936 5.196163 4.294471 5.078639 6.448332 7.071109 6.553252 4.814015 7.171615 8.155227 4.070017 7.705828 8.601855 8.176078 9.764821 8.514325 9.392464 7.746460 10.121910 10.517490 9.897054 11.102024 2.801143 2.411945 2.411921 1.392038 3.393641 1.391564 3.395584 0.000000 7.077537 6.867661 5.815984 4.857531 5.043988 6.342741 8.050491 7.709632 6.012085 6.855860 4.228322 5.330572 4.662829 5.546432 6.808165 7.271076 6.641509 5.440470 7.583022 8.316588 4.301927 7.657189 8.787068 7.769802 9.842845 8.953611 8.946581 7.099661 9.913488 10.736842 9.236563 10.851478 3.400557 2.146170 3.863072 1.083672 2.470499 3.390605 4.947702 2.150679 0.000000 7.497737 8.077009 7.632857 6.550009 5.654861 6.389745 8.132759 9.043210 8.354179 6.202705 6.501584 5.620912 4.649197 5.182094 6.476557 7.197673 6.846838 4.811851 7.082340 8.235416 4.667882 8.042140 8.651233 8.820591 9.868052 8.303147 10.017737 8.627854 10.494406 10.447635 10.700592 11.482997 3.401045 3.863313 2.146949 3.390683 4.947200 1.083711 2.475127 2.150196 4.288681 0.000000 7.903806 8.060036 7.329899 6.352059 6.007765 7.021539 8.701868 8.935267 7.768193 7.210355 6.033965 6.256875 5.377933 6.133830 7.510621 8.154133 7.624680 5.802783 8.203330 9.238131 4.996663 8.748251 9.633906 9.180595 10.770918 9.545559 10.368035 8.729313 11.105486 11.512470 10.835778 12.064843 3.884611 3.394223 3.394480 2.150944 4.288803 2.150767 4.291629 1.083471 2.479728 2.479513 0.000000 0.4691043 0.1791685 0.1468699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 43 MxSgA2= 43. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 43 MxSgA2= 43. 1 0.7836 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 C C C C C C H H H H H C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.04418 0.07486 -0.04286 0.04918 -0.03245 0.05358 0.00224 -0.00905 0.00236 -0.00656 -0.00593 0.09149 -0.00098 0.00253 -0.00037 0.00245 -0.00108 0.00018 0.00004 0.00015 0.02306 0.00007 0.00061 0.00202 -0.00090 -0.00004 0.00342 0.00004 0.00193 0.00004 0.00007 -0.00013 0.00024 0.00064 0.00004 0.00003 -0.00002 -0.00010 -0.00000 0.00008 0.00001 0.00000 -0.00001 -49.67225 84.15529 -48.18489 55.29029 -36.47656 60.23628 10.00517 -40.43015 10.53411 -29.33896 -26.49251 102.84770 -1.10251 2.84828 -0.41755 2.75292 -1.21144 0.80879 0.19453 0.65774 103.07542 0.07822 0.68083 2.27391 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/opt/software/gaussian/g16_avx/g16/l716.exe) 0.7828 0.7823 0.7829 0.7834 0.7840 0.7833 0.7833 0.7834 0.7833 0.7833 0.7833 0.7833 0.7833 0.7833 open 1 1 1 -925.782119789907 -925.782129298581 -0.000009508674 -925.782129614271 -0.000000315690 -925.782129667879 -0.000000053608 -925.782129681886 -0.000000014007 -925.782129683394 -0.000000001508 -925.782129683506 -0.000000000112 -925.782129683572 -0.000000000066 -925.782129683589 -0.000000000017 -925.782129683616 -0.000000000027 -925.782129683624 -0.000000000008 -925.782129683588 0.000000000035 -925.782129683619 -0.000000000031 -925.782129684 13 0.7833 9.218346342036e+02 -5.927751620887e+03 2.189970712854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294017453 LenY= 4293547543 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. 0.7833 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 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 C C C C C C H H H H H C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.04293 0.07487 -0.04374 0.05238 -0.03144 0.05224 0.00191 -0.00888 0.00191 -0.00652 -0.00650 0.04729 -0.00168 0.00091 -0.00031 0.00156 -0.00152 0.00006 0.00001 0.00004 0.03461 0.00082 0.00355 0.00515 -0.00135 -0.00018 0.00117 0.00017 0.00162 0.00005 0.00020 -0.00018 -0.00004 0.00057 0.00057 -0.00030 -0.00004 -0.00031 -0.00004 0.00035 0.00002 0.00002 -0.00005 -48.25817 84.16918 -49.16751 58.88753 -35.34868 58.72327 8.55844 -39.69249 8.54297 -29.15006 -29.05711 53.16238 -1.88465 1.02063 -0.34388 1.75180 -1.70591 0.28464 0.06507 0.17081 154.68063 0.91933 3.99384 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2.93628 2.94842 2.96200 2.96756 2.98497 2.98972 2.99383 2.99851 3.00579 3.01872 3.02145 3.04929 3.05615 3.07252 3.07735 3.09921 3.12097 3.13621 3.15280 3.16905 3.19928 3.20461 3.22751 3.24091 3.26136 3.27761 3.29050 3.31749 3.34983 3.36275 3.38200 3.44216 3.45992 3.46422 3.47004 3.48327 3.49363 3.52049 3.54194 3.57139 3.57410 3.61435 3.62097 3.62912 3.63729 3.64436 3.66566 3.67072 3.68375 3.69283 3.72799 3.81053 3.90118 3.96959 4.03767 4.04617 4.05175 4.06308 4.09090 4.09765 4.10342 4.12141 4.17812 4.19507 4.20089 4.20945 4.21442 4.22464 4.23720 4.36323 4.46501 4.53884 4.77924 4.86819 4.87594 4.90017 23.66324 23.80206 23.82460 23.84872 23.97518 23.98120 24.02399 24.04159 24.06029 24.06704 24.08050 24.09471 24.12285 24.13996 24.14481 24.17815 24.18809 24.20256 24.21241 24.24571 24.26491 24.28088 24.28939 24.31422 -8.24540287e-02 4.93064245e-02 -1.60632060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2096 0.1253 -0.4083 0.4757 -137.8864 -134.5414 -128.4586 -6.6335 -0.9153 -1.5945 -4.2576 -0.9126 5.1702 -6.6335 -0.9153 -1.5945 -8.1395 24.2496 -11.8296 21.0021 -0.2488 -4.5036 -37.5928 -33.7437 5.5525 1.2565 -916.0529 -2375.4883 -6742.2020 -191.5494 -172.3527 -134.2497 95.7838 -117.9190 213.1645 -550.1086 -1299.1861 -1557.0194 33.6021 -76.8250 -130.1912 0 -925.7821297 0.783282 0. 0.75067 2.049E-9 4.854E-6 -3.1654239,-0.6784956,3.8439195,-4.9318807,-0.6804745,-1.1855021 C01 [X(C24H19)] -0.082454 0.0493064 -0.1606321 -0.000001410 -0.000004379 0.000007010 -0.000011381 0.000005334 0.000000280 0.000004538 0.000002772 -0.000001030 -0.000003408 0.000004516 0.000002409 -0.000009774 -0.000005367 -0.000000345 0.000008206 0.000004845 -0.000007712 -0.000003804 0.000003799 -0.000001957 -0.000002050 0.000001813 0.000001598 -0.000005118 -0.000002239 0.000000664 -0.000004268 -0.000000013 -0.000000193 -0.000002547 -0.000002826 -0.000000769 0.000025181 0.000004054 0.000009223 -0.000005931 -0.000016614 0.000004140 -0.000002664 -0.000001651 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-0.000002776 0.000000693 0.000001795 0.000001680 -0.000000370 0.000000162 -0.000001369 0.000000404 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,-2.0507,1.6731;-.6264,-3.0721,1.6734;.487,-2.9646,.8057;.6242,-1.9159,-.0501;-.4229,-.8418,-.1852;-1.5165,-.9817,.8385;-2.4376,-2.1127,2.3692;-.7113,-3.9114,2.351;1.2606,-3.7244,.8421;-2.2673,-.1989,.8632;1.4981,-1.8427,-.6875;.1628,.5751,-.2639;.2976,1.2066,-1.5151;.7478,2.5265,-1.5936;1.0765,3.2331,-.4461;.9579,2.6138,.7903;.5123,1.2942,.8956;.8386,2.9918,-2.5688;1.4256,4.2565,-.5143;1.2169,3.1495,1.697;-.9053,-.9978,-1.1656;.4005,.7181,2.2684;-.5517,1.2262,3.1573;1.2601,-.2906,2.7029;-.6718,.7048,4.4398;-1.2147,2.0187,2.8264;1.1412,-.8131,3.9868;2.0179,-.6716,2.0293;.1699,-.3245,4.855;-1.4235,1.0983,5.1142;1.8096,-1.6034,4.3088;.0752,-.7357,5.8532;-.0533,.5217,-2.7951;.7384,-.5113,-3.3028;-1.1698,.9364,-3.525;.4126,-1.1267,-4.5071;1.6222,-.8223,-2.7575;-1.4983,.3196,-4.7285;-1.7862,1.7408,-3.1385;-.7094,-.7154,-5.2211;1.0381,-1.9246,-4.8899;-2.3714,.6475,-5.2806;-.9645,-1.1961,-6.158; Gaussian 16 GINC-NODE005 QSB14101 m-terphenyl 2-radical attack benzene - irc r ES64L-G16RevC.01 UM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,-2.0507,1.6731;-.6264,-3.0721,1.6734;.487,-2.9646,.8057;.6242,-1.9159,-.0501;-.4229,-.8418,-.1852;-1.5165,-.9817,.8385;-2.4376,-2.1127,2.3692;-.7113,-3.9114,2.351;1.2606,-3.7244,.8421;-2.2673,-.1989,.8632;1.4981,-1.8427,-.6875;.1628,.5751,-.2639;.2976,1.2066,-1.5151;.7478,2.5265,-1.5936;1.0765,3.2331,-.4461;.9579,2.6138,.7903;.5123,1.2942,.8956;.8386,2.9918,-2.5688;1.4256,4.2565,-.5143;1.2169,3.1495,1.697;-.9053,-.9978,-1.1656;.4005,.7181,2.2684;-.5517,1.2262,3.1573;1.2601,-.2905,2.7029;-.6718,.7048,4.4398;-1.2147,2.0187,2.8264;1.1412,-.8131,3.9868;2.0179,-.6716,2.0293;.1699,-.3245,4.855;-1.4235,1.0983,5.1142;1.8096,-1.6034,4.3088;.0752,-.7357,5.8532;-.0533,.5217,-2.7951;.7384,-.5113,-3.3028;-1.1698,.9364,-3.525;.4126,-1.1267,-4.5071;1.6222,-.8223,-2.7575;-1.4983,.3196,-4.7285;-1.7862,1.7408,-3.1385;-.7094,-.7155,-5.2211;1.0381,-1.9246,-4.8899;-2.3714,.6475,-5.2806;-.9645,-1.1961,-6.158; m-terphenyl 2-radical attack benzene - irc r Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mterPh_rad_PhHatt_d_ircr.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.4167 1.3592 1.0846 1.4157 1.082 1.3606 1.0849 1.5061 1.0841 1.5045 1.5352 1.1038 1.085 1.408 1.4084 1.3969 1.4935 1.3871 1.0844 1.3879 1.0835 1.3968 1.0845 1.493 1.3982 1.3946 1.3897 1.0849 1.3913 1.0832 1.3929 1.0838 1.3914 1.084 1.0837 1.397 1.3969 1.3911 1.084 1.3917 1.0846 1.392 1.0837 1.3916 1.0837 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 121.3628 119.2439 119.3788 119.347 120.3347 120.2933 121.5594 119.1491 119.2743 122.4127 120.2065 117.3605 112.2081 113.4226 106.4248 113.4586 105.8765 104.5763 122.68 120.4517 116.8311 119.7353 121.5786 118.6122 120.3036 122.2396 117.4451 120.7459 118.8829 120.3712 119.3032 120.3569 120.3396 121.0627 120.2659 118.6707 119.9626 122.779 117.2436 119.6905 121.2884 118.9838 120.6107 119.1923 120.1808 120.4276 119.4694 120.101 120.0083 119.8609 120.1304 120.2378 119.6899 120.0722 119.6905 120.1396 120.167 121.1592 119.9639 118.854 120.5991 119.4271 119.967 120.5952 119.2269 120.1755 120.1365 119.7578 120.1052 120.1256 119.7776 120.0968 119.684 120.1459 120.1695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 33 14 33 16 22 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 1.2755 179.4614 -177.3294 0.8564 3.3998 -178.8911 -177.9971 -0.288 -1.3653 177.111 -179.5519 -1.0756 -3.209 178.4773 178.3166 0.0029 7.0779 137.2778 -108.2884 -174.563 -44.3631 70.0707 -7.1862 175.0268 -137.3677 44.8454 108.5125 -69.2744 99.8144 -83.3574 -130.6157 46.2124 -15.7196 161.1086 175.8535 -2.8764 -1.0685 -179.7984 -175.694 2.866 1.1687 179.7286 0.3995 -179.7188 179.189 -0.9293 -71.4391 110.3225 109.7965 -68.4419 0.1849 179.9635 -179.6951 0.0835 -0.0792 179.5999 -179.8579 -0.1787 -0.609 -179.2472 179.7069 1.0687 -111.8441 70.3983 66.7527 -111.005 -179.9614 1.4992 -2.1519 179.3087 179.9012 -0.6161 2.1281 -178.3893 0.647 -179.1383 179.1719 -0.6133 -0.6064 179.4192 179.9142 -0.0602 0.9038 -179.7264 -179.3115 0.0582 -0.9257 179.7047 179.0486 -0.321 -178.9609 0.0929 -0.7034 178.3504 179.1155 -1.4535 0.8367 -179.7323 0.088 179.8078 -178.9608 0.7591 -0.3551 179.5838 -179.7806 0.1582 0.405 -179.8648 -179.3139 0.4164 -0.2724 179.9975 179.789 0.0588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00146 0.00385 0.00540 0.01107 0.01306 0.01342 0.01567 0.01674 0.01689 0.01723 0.01751 0.01784 0.01792 0.01830 0.01846 0.01923 0.02028 0.02129 0.02198 0.02212 0.02227 0.02286 0.02404 0.02434 0.02512 0.02530 0.02534 0.02544 0.02596 0.02652 0.02734 0.02801 0.02832 0.02855 0.02895 0.02903 0.03041 0.03547 0.04652 0.05537 0.06291 0.10431 0.10664 0.10714 0.10941 0.10945 0.11136 0.11191 0.11309 0.11613 0.11635 0.12047 0.12093 0.12111 0.12173 0.12213 0.12348 0.12515 0.12516 0.14266 0.16630 0.17102 0.17360 0.17755 0.18419 0.18620 0.18900 0.18964 0.18981 0.19065 0.19144 0.19192 0.19260 0.19304 0.19362 0.23216 0.25095 0.25143 0.26250 0.27399 0.27514 0.29512 0.29866 0.31742 0.31791 0.32800 0.36007 0.36054 0.36062 0.36078 0.36136 0.36242 0.36275 0.36310 0.36321 0.36332 0.36346 0.36366 0.36501 0.36511 0.36536 0.36595 0.36662 0.36695 0.37771 0.40051 0.42230 0.42357 0.42507 0.42556 0.46236 0.46852 0.47514 0.47730 0.47883 0.48055 0.48119 0.49283 0.51701 0.51947 0.52003 0.54530 0.68769 Angle between quadratic step and forces= 72.17 degrees. 1 2 0.00025540 0.00000003 0.00000002 0.00000000 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 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 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 2.67719 2.56854 2.04966 2.67526 2.04467 2.57108 2.05025 2.84620 2.04871 2.84308 2.90112 2.08582 2.05035 2.66069 2.66152 2.63967 2.82232 2.62123 2.04918 2.62273 2.04747 2.63957 2.04934 2.82139 2.64216 2.63544 2.62609 2.05026 2.62909 2.04692 2.63222 2.04816 2.62938 2.04844 2.04790 2.64001 2.63979 2.62885 2.04853 2.62997 2.04967 2.63057 2.04784 2.62968 2.04792 2.04746 2.11818 2.08120 2.08355 2.08300 2.10024 2.09951 2.12161 2.07954 2.08173 2.13650 2.09800 2.04833 1.95840 1.97960 1.85746 1.98023 1.84789 1.82520 2.14117 2.10228 2.03909 2.08977 2.12195 2.07017 2.09969 2.13348 2.04980 2.10741 2.07490 2.10087 2.08223 2.10062 2.10032 2.11294 2.09904 2.07119 2.09374 2.14290 2.04629 2.08899 2.11688 2.07666 2.10505 2.08030 2.09755 2.10186 2.08513 2.09616 2.09454 2.09197 2.09667 2.09855 2.08898 2.09566 2.08899 2.09683 2.09731 2.11463 2.09377 2.07439 2.10485 2.08440 2.09382 2.10478 2.08090 2.09746 2.09678 2.09017 2.09623 2.09659 2.09051 2.09608 2.08888 2.09694 2.09735 0.02226 3.13219 -3.09498 0.01495 0.05934 -3.12224 -3.10664 -0.00503 -0.02383 3.09117 -3.13377 -0.01877 -0.05601 3.11502 3.11221 0.00005 0.12353 2.39595 -1.88999 -3.04670 -0.77428 1.22296 -0.12542 3.05479 -2.39752 0.78270 1.89390 -1.20907 1.74209 -1.45486 -2.27967 0.80656 -0.27436 2.81187 3.06922 -0.05020 -0.01865 -3.13807 -3.06644 0.05002 0.02040 3.13686 0.00697 -3.13668 3.12744 -0.01622 -1.24685 1.92549 1.91631 -1.19454 0.00323 3.14096 -3.13627 0.00146 -0.00138 3.13461 -3.13911 -0.00312 -0.01063 -3.12845 3.13648 0.01865 -1.95205 1.22868 1.16505 -1.93740 -3.14092 0.02617 -0.03756 3.12953 3.13987 -0.01075 0.03714 -3.11348 0.01129 -3.12655 3.12714 -0.01070 -0.01058 3.13146 3.14009 -0.00105 0.01577 -3.13682 -3.12958 0.00102 -0.01616 3.13644 3.12499 -0.00560 -3.12346 0.00162 -0.01228 3.11280 3.12616 -0.02537 0.01460 -3.13692 0.00154 3.13824 -3.12345 0.01325 -0.00620 3.13433 -3.13776 0.00276 0.00707 -3.13923 -3.12962 0.00727 -0.00475 3.14155 3.13791 0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00003 -0.00002 0.00005 -0.00004 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00013 -0.00008 -0.00019 -0.00014 -0.00006 -0.00010 -0.00000 -0.00004 0.00009 0.00019 0.00004 0.00013 0.00014 0.00010 0.00005 0.00001 -0.00030 -0.00030 -0.00041 -0.00027 -0.00027 -0.00037 0.00027 0.00030 0.00032 0.00036 0.00040 0.00043 0.00003 -0.00013 0.00001 -0.00015 0.00002 -0.00014 -0.00002 0.00009 0.00013 0.00024 0.00006 0.00015 -0.00010 -0.00001 -0.00007 -0.00010 -0.00017 -0.00020 0.00008 0.00008 0.00018 0.00018 -0.00002 0.00002 0.00001 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 -0.00008 0.00001 -0.00008 0.00004 0.00002 0.00013 0.00011 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00008 0.00009 0.00004 0.00004 -0.00010 0.00002 -0.00004 0.00002 -0.00010 0.00006 0.00003 -0.00002 0.00005 -0.00004 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00013 -0.00008 -0.00019 -0.00014 -0.00006 -0.00010 -0.00000 -0.00004 0.00009 0.00019 0.00004 0.00013 0.00014 0.00010 0.00005 0.00001 -0.00030 -0.00030 -0.00041 -0.00027 -0.00027 -0.00037 0.00027 0.00030 0.00032 0.00036 0.00040 0.00043 0.00003 -0.00013 0.00001 -0.00015 0.00002 -0.00014 -0.00002 0.00009 0.00013 0.00024 0.00006 0.00015 -0.00010 -0.00001 -0.00007 -0.00010 -0.00017 -0.00020 0.00008 0.00008 0.00018 0.00018 -0.00002 0.00002 0.00001 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 -0.00008 0.00001 -0.00008 0.00004 0.00002 0.00013 0.00011 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.67717 2.56856 2.04966 2.67528 2.04467 2.57107 2.05025 2.84618 2.04871 2.84304 2.90114 2.08582 2.05035 2.66068 2.66150 2.63968 2.82232 2.62124 2.04918 2.62273 2.04747 2.63957 2.04934 2.82137 2.64218 2.63543 2.62608 2.05026 2.62910 2.04692 2.63224 2.04816 2.62937 2.04844 2.04790 2.64002 2.63979 2.62883 2.04853 2.62999 2.04967 2.63058 2.04784 2.62966 2.04792 2.04746 2.11817 2.08123 2.08354 2.08300 2.10025 2.09949 2.12161 2.07954 2.08174 2.13652 2.09799 2.04832 1.95841 1.97952 1.85755 1.98027 1.84794 1.82510 2.14119 2.10224 2.03911 2.08967 2.12201 2.07020 2.09968 2.13354 2.04977 2.10741 2.07492 2.10086 2.08224 2.10062 2.10032 2.11295 2.09903 2.07119 2.09372 2.14291 2.04629 2.08898 2.11690 2.07666 2.10505 2.08028 2.09757 2.10186 2.08514 2.09615 2.09454 2.09198 2.09666 2.09855 2.08898 2.09565 2.08899 2.09683 2.09731 2.11469 2.09372 2.07438 2.10485 2.08441 2.09380 2.10479 2.08090 2.09744 2.09679 2.09016 2.09622 2.09659 2.09050 2.09610 2.08887 2.09694 2.09736 0.02213 3.13211 -3.09517 0.01481 0.05927 -3.12234 -3.10664 -0.00506 -0.02373 3.09135 -3.13373 -0.01864 -0.05587 3.11512 3.11226 0.00006 0.12323 2.39565 -1.89040 -3.04697 -0.77455 1.22259 -0.12516 3.05509 -2.39719 0.78306 1.89430 -1.20864 1.74212 -1.45499 -2.27967 0.80641 -0.27434 2.81174 3.06921 -0.05012 -0.01851 -3.13784 -3.06638 0.05017 0.02030 3.13685 0.00690 -3.13679 3.12727 -0.01642 -1.24676 1.92557 1.91649 -1.19435 0.00321 3.14098 -3.13626 0.00151 -0.00133 3.13466 -3.13910 -0.00311 -0.01062 -3.12853 3.13649 0.01857 -1.95201 1.22870 1.16518 -1.93729 -3.14091 0.02618 -0.03753 3.12955 3.13985 -0.01076 0.03711 -3.11350 0.01128 -3.12657 3.12713 -0.01072 -0.01057 3.13146 3.14010 -0.00106 0.01577 -3.13680 -3.12958 0.00104 -0.01615 3.13642 3.12500 -0.00561 -3.12343 0.00162 -0.01224 3.11280 3.12612 -0.02539 0.01457 -3.13694 0.00152 3.13823 -3.12344 0.01327 -0.00617 3.13435 -3.13776 0.00277 0.00707 -3.13923 -3.12962 0.00727 -0.00476 3.14154 3.13790 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.001055 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.171139e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.4167 1.3592 1.0846 1.4157 1.082 1.3606 1.0849 1.5061 1.0841 1.5045 1.5352 1.1038 1.085 1.408 1.4084 1.3969 1.4935 1.3871 1.0844 1.3879 1.0835 1.3968 1.0845 1.493 1.3982 1.3946 1.3897 1.0849 1.3913 1.0832 1.3929 1.0838 1.3914 1.084 1.0837 1.397 1.3969 1.3911 1.084 1.3917 1.0846 1.392 1.0837 1.3916 1.0837 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 121.3628 119.2439 119.3788 119.347 120.3347 120.2933 121.5594 119.1491 119.2743 122.4127 120.2065 117.3605 112.2081 113.4226 106.4248 113.4586 105.8765 104.5763 122.68 120.4517 116.8311 119.7353 121.5786 118.6122 120.3036 122.2396 117.4451 120.7459 118.8829 120.3712 119.3032 120.3569 120.3396 121.0627 120.2659 118.6707 119.9626 122.779 117.2436 119.6905 121.2884 118.9838 120.6107 119.1923 120.1808 120.4276 119.4694 120.101 120.0083 119.8609 120.1304 120.2378 119.6899 120.0722 119.6905 120.1396 120.167 121.1592 119.9639 118.854 120.5991 119.4271 119.967 120.5952 119.2269 120.1755 120.1365 119.7578 120.1052 120.1256 119.7776 120.0968 119.684 120.1459 120.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 33 14 33 16 22 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 1.2755 179.4614 -177.3294 0.8564 3.3998 -178.8911 -177.9971 -0.288 -1.3653 177.111 -179.5519 -1.0756 -3.209 178.4773 178.3166 0.0029 7.0779 137.2778 -108.2884 -174.563 -44.3631 70.0707 -7.1862 175.0268 -137.3677 44.8454 108.5125 -69.2744 99.8144 -83.3574 -130.6157 46.2124 -15.7196 161.1086 175.8535 -2.8764 -1.0685 -179.7984 -175.694 2.866 1.1687 179.7286 0.3995 -179.7188 179.189 -0.9293 -71.4391 110.3225 109.7965 -68.4419 0.1849 179.9635 -179.6951 0.0835 -0.0792 179.5999 -179.8579 -0.1787 -0.609 -179.2472 179.7069 1.0687 -111.8441 70.3983 66.7527 -111.005 -179.9614 1.4992 -2.1519 179.3087 179.9012 -0.6161 2.1281 -178.3893 0.647 -179.1383 179.1719 -0.6133 -0.6064 179.4192 179.9142 -0.0602 0.9038 -179.7264 -179.3115 0.0582 -0.9257 179.7047 179.0486 -0.321 -178.9609 0.0929 -0.7034 178.3504 179.1155 -1.4535 0.8367 -179.7323 0.088 179.8078 -178.9608 0.7591 -0.3551 179.5838 -179.7806 0.1582 0.405 -179.8648 -179.3139 0.4164 -0.2724 179.9975 179.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.416709 0.000000 2.444815 1.415685 0.000000 2.823257 2.423112 1.360557 0.000000 2.513815 2.910370 2.513239 1.506142 0.000000 1.359214 2.420520 2.819024 2.498983 1.504493 0.000000 1.084634 2.164452 3.423940 3.907205 3.492699 2.114325 0.000000 2.173965 1.081993 2.172601 3.395724 3.992239 3.393925 2.493115 0.000000 3.423683 2.162761 1.084946 2.114675 3.492754 3.903163 4.313504 2.490028 0.000000 2.125916 3.406525 3.903708 3.484715 2.216822 1.084997 2.441229 4.291544 4.987611 0.000000 3.906947 3.405723 2.123834 1.084130 2.223664 3.486835 4.990585 4.288743 2.436549 4.391542 0.000000 3.712524 4.204575 3.712005 2.542361 1.535207 2.541512 4.573805 5.265991 4.573224 2.788399 2.794377 0.000000 4.940223 5.415489 4.777112 3.464456 2.546267 3.690428 5.795389 6.492924 5.549617 3.769709 3.379993 1.407977 0.000000 6.096912 6.626230 5.998144 4.704543 3.834022 4.832220 6.882805 7.689993 6.728309 4.749208 4.524903 2.432769 1.396854 0.000000 6.294140 6.866448 6.350304 5.183930 4.349811 5.112609 6.989447 7.878070 7.078151 4.967307 5.099043 2.816531 2.419984 1.387095 0.000000 5.396401 5.968241 5.598296 4.619024 3.846981 4.364981 6.030133 6.913801 6.345640 4.280067 4.726149 2.428936 2.780507 2.394727 1.387890 0.000000 4.035918 4.578913 4.259852 3.348328 2.570029 3.049441 4.741337 5.541998 5.074372 3.155419 3.649455 1.408415 2.421834 2.787523 2.424424 1.396800 0.000000 7.029047 7.544195 6.854991 5.520486 4.687214 5.739891 7.821404 8.617541 7.544587 5.622014 5.229498 3.407361 2.142511 1.084378 2.149625 3.382456 3.871819 0.000000 7.332723 7.918720 7.400573 6.241471 5.433037 6.158377 7.987879 8.915810 8.097054 5.948634 6.102150 3.900003 3.402375 2.148725 1.083475 2.149259 3.405504 2.482928 0.000000 5.917960 6.488945 6.221667 5.390811 4.707579 5.027418 6.441845 7.348576 6.926953 4.903696 5.539585 3.403418 3.864896 3.381718 2.149304 1.084466 2.140239 4.285477 2.481766 0.000000 3.108159 3.527135 3.113392 2.104020 1.103770 2.095324 4.010681 4.570909 4.019570 2.570876 2.592138 2.104300 2.535416 3.916233 4.727126 4.510085 3.392850 4.574674 5.784902 5.467885 0.000000 3.471997 3.971678 3.963499 3.516122 3.021809 2.934070 4.009765 4.761839 4.744450 3.151622 4.062038 2.547473 3.816330 4.278614 3.761788 2.467684 1.493014 5.362966 4.616857 2.627673 4.054873 0.000000 3.749191 4.547838 4.916459 4.641366 3.932557 3.343986 3.914827 5.202924 5.757839 3.199517 5.329389 3.555119 4.748994 5.094170 4.434318 3.131646 2.500379 6.151368 5.154966 2.993213 4.874259 1.398170 0.000000 3.519230 3.515103 3.368614 3.259533 3.387791 3.415090 4.135762 4.137759 3.905599 3.979370 3.736376 3.279478 4.578082 5.163138 4.729235 3.490620 2.517296 6.224357 5.572572 3.584308 4.489354 1.394614 2.406144 0.000000 4.015469 4.681892 5.292824 5.357839 4.883070 4.065359 3.917147 5.066963 6.024550 4.019274 6.122718 4.778944 6.054143 6.460355 5.772441 4.429379 3.782972 7.525529 6.446525 4.131164 5.862945 2.421736 1.389668 2.782042 0.000000 4.247935 5.252837 5.640282 5.209295 4.228368 3.611874 4.332844 5.970430 6.561107 3.143277 5.883695 3.678530 4.668571 4.862691 4.175351 3.036471 2.689864 5.854240 4.810358 2.909717 5.013123 2.147498 1.084949 3.387090 2.150406 0.000000 3.800425 3.684997 3.895627 4.216530 4.455590 4.123471 4.136826 3.963217 4.287004 4.663890 4.799587 4.577379 5.921240 6.515248 6.002183 4.689856 3.793615 7.585856 6.785426 4.577204 5.547000 2.417815 2.777177 1.391255 2.407525 3.862104 0.000000 3.895758 3.589140 3.016432 2.795389 3.300077 3.742492 4.695126 4.248400 3.361907 4.466175 3.003758 3.202234 4.364565 4.996647 4.718082 3.667762 2.723329 5.996176 5.577369 3.918239 4.342712 2.145825 3.387783 1.083184 3.865198 4.280544 2.149525 0.000000 4.033013 4.278529 4.844294 5.176699 5.101192 4.405403 4.021916 4.462325 5.371388 4.678672 5.898153 5.197335 6.552747 7.074377 6.448264 5.077060 4.291174 8.158364 7.168860 4.810166 6.152792 2.798286 2.409888 2.412741 1.392913 3.394533 1.391410 3.394183 0.000000 4.668134 5.465077 6.222580 6.320438 5.731347 4.755681 4.344480 5.765436 6.979525 4.523892 7.130577 5.631494 6.849905 7.193633 6.459382 5.163686 4.645624 8.229910 7.054895 4.780744 6.640628 3.401416 2.146096 3.865868 1.083840 2.474767 3.391519 4.949014 2.151872 0.000000 4.339065 3.877683 3.984149 4.527919 5.075409 4.846837 4.696813 3.938888 4.100900 5.519591 5.011671 5.326079 6.640743 7.281622 6.821885 5.557879 4.661429 8.328317 7.599264 5.455519 6.140554 3.396751 3.861133 2.145825 3.391487 4.946060 1.083987 2.471409 2.150026 4.289646 0.000000 4.694198 4.839565 5.533018 6.045019 6.059778 5.266911 4.510911 4.792594 5.953816 5.538508 6.784574 6.256545 7.623204 8.157762 7.512314 6.134432 5.374851 9.241644 8.203130 5.802748 7.091770 3.881958 3.392608 3.395085 2.151858 4.290897 2.150795 4.289603 1.083704 2.481104 2.479177 0.000000 5.385071 5.762923 5.041027 3.733057 2.967695 4.195771 6.268535 6.824013 5.743243 4.336415 3.526932 2.540967 1.493507 2.470795 3.761122 4.272535 3.812861 2.635994 4.619306 5.356987 2.385358 5.087611 6.014608 5.710697 7.263610 5.932244 7.014397 5.384065 7.699963 8.047763 7.645328 8.740125 0.000000 5.712759 5.760510 4.791877 3.544890 3.343307 4.738878 6.695016 6.754840 5.270413 5.146677 3.031468 3.278242 2.518217 3.485723 4.721863 5.154447 4.575805 3.580638 5.565988 6.215184 2.739773 5.715306 6.812966 6.032349 7.963438 6.912575 7.306935 5.485803 8.179736 8.838042 7.763791 9.182729 1.397031 0.000000 6.011183 6.586837 6.059514 4.840334 3.856664 4.779078 6.756118 7.631377 6.833851 4.663649 4.784631 3.541342 2.503193 3.152159 4.449769 5.095358 4.743318 3.028707 5.179144 6.153284 3.062269 6.006425 6.717040 6.796741 7.983717 6.443128 8.051556 6.602794 8.579530 8.644393 8.757565 9.607048 1.396917 2.405539 0.000000 6.567517 6.562262 5.622258 4.531334 4.411203 5.684970 7.508637 7.486743 6.006796 6.073217 4.034924 4.578636 3.796024 4.684826 5.995084 6.507830 5.921197 4.571781 6.778496 7.577857 3.594375 7.022248 8.075245 7.307633 9.196661 8.143919 8.530842 6.746010 9.399562 10.044506 8.938613 10.373168 2.421872 1.391125 2.779438 0.000000 5.619059 5.454436 4.309834 3.085768 3.286296 4.775808 6.665569 6.409702 4.637899 5.350402 2.311189 3.209480 2.722948 3.651613 4.699675 4.983490 4.365418 3.898393 5.555640 5.981806 2.992214 5.396812 6.626236 5.498140 7.706875 6.877484 6.761391 4.805463 7.765758 8.656127 7.111778 8.748966 2.148246 1.084037 3.387830 2.148696 0.000000 6.827234 7.297189 6.734669 5.602747 4.811180 5.717188 7.561477 8.284949 7.416087 5.668158 5.475820 4.770518 3.786599 4.443369 5.784253 6.461745 6.051733 4.155305 6.465923 7.527801 3.844692 7.260994 7.994011 7.950278 9.213605 7.748880 9.176412 7.682094 9.748937 9.873762 9.813937 10.749983 2.422243 2.779613 1.391722 2.406823 3.863512 0.000000 6.128536 6.903946 6.547217 5.359140 4.153403 4.827249 6.753446 7.952232 7.416056 4.473043 5.443950 3.663507 2.695075 3.070086 4.203731 4.871166 4.664439 2.963024 4.850874 5.863881 3.488326 5.921416 6.436330 6.894090 7.729624 5.998738 8.115560 6.855483 8.484604 8.285637 8.920559 9.510463 2.146490 3.387199 1.084638 3.864073 4.281626 2.151940 0.000000 7.079563 7.286616 6.543120 5.473475 5.045630 6.118944 7.908929 8.218890 7.049628 6.301821 5.166936 5.196163 4.294471 5.078639 6.448332 7.071109 6.553252 4.814015 7.171615 8.155227 4.070017 7.705828 8.601855 8.176078 9.764821 8.514325 9.392464 7.746460 10.121910 10.517490 9.897054 11.102024 2.801143 2.411945 2.411921 1.392038 3.393641 1.391564 3.395584 0.000000 7.077537 6.867661 5.815984 4.857531 5.043988 6.342741 8.050491 7.709632 6.012085 6.855860 4.228322 5.330572 4.662829 5.546432 6.808165 7.271076 6.641509 5.440470 7.583022 8.316588 4.301927 7.657189 8.787068 7.769802 9.842845 8.953611 8.946581 7.099661 9.913488 10.736842 9.236563 10.851478 3.400557 2.146170 3.863072 1.083672 2.470499 3.390605 4.947702 2.150679 0.000000 7.497737 8.077009 7.632857 6.550009 5.654861 6.389745 8.132759 9.043210 8.354179 6.202705 6.501584 5.620912 4.649197 5.182094 6.476557 7.197673 6.846838 4.811851 7.082340 8.235416 4.667882 8.042140 8.651233 8.820591 9.868052 8.303147 10.017737 8.627854 10.494406 10.447635 10.700592 11.482997 3.401045 3.863313 2.146949 3.390683 4.947200 1.083711 2.475127 2.150196 4.288681 0.000000 7.903806 8.060036 7.329899 6.352059 6.007765 7.021539 8.701868 8.935267 7.768193 7.210355 6.033965 6.256875 5.377933 6.133830 7.510621 8.154133 7.624680 5.802783 8.203330 9.238131 4.996663 8.748251 9.633906 9.180595 10.770918 9.545559 10.368035 8.729313 11.105486 11.512470 10.835778 12.064843 3.884611 3.394223 3.394480 2.150944 4.288803 2.150767 4.291629 1.083471 2.479728 2.479513 0.000000 0.4691043 0.1791685 0.1468699 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -925.782129683632 -925.782129684 1 0.7833 9.218346343077e+02 -5.927751620535e+03 2.189970712398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294017453 LenY= 4293547543 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. 0.7833 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 13333 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 9.32D-14 1.00D-09 XBig12= 4.46D+02 5.19D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.32D-14 1.00D-09 XBig12= 3.88D+01 4.89D-01. 129 vectors produced by pass 2 Test12= 9.32D-14 1.00D-09 XBig12= 9.60D-01 1.81D-01. 129 vectors produced by pass 3 Test12= 9.32D-14 1.00D-09 XBig12= 1.10D-02 1.17D-02. 129 vectors produced by pass 4 Test12= 9.32D-14 1.00D-09 XBig12= 7.99D-05 5.75D-04. 129 vectors produced by pass 5 Test12= 9.32D-14 1.00D-09 XBig12= 8.89D-07 5.45D-05. 129 vectors produced by pass 6 Test12= 9.32D-14 1.00D-09 XBig12= 9.39D-09 4.72D-06. 69 vectors produced by pass 7 Test12= 9.32D-14 1.00D-09 XBig12= 7.53D-11 3.35D-07. 5 vectors produced by pass 8 Test12= 9.32D-14 1.00D-09 XBig12= 5.28D-13 2.96D-08. 3 vectors produced by pass 9 Test12= 9.32D-14 1.00D-09 XBig12= 4.40D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 980 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.96 Bohr**3. 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