Gaussian 16 GINC-NODE005 QSB14101 m-terphenyl 2-radical H abs from benzene - scan ES64L-G16RevC.01 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) 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:.5532,-1.1991,.0355;1.9443,-1.2573,-.0186;2.6942,-.0796,-.0184;2.0141,1.1227,.0306;.6359,1.2159,.082;-.1012,.0301,.0871;-.0241,-2.1162,.0375;2.4471,-2.2172,-.0571;3.779,-.1089,-.0428;.1401,2.1812,.1048;-1.184,.0681,.1275;3.4348,3.3574,.0216;4.6126,3.396,.7613;5.3669,4.5751,.7327;4.9249,5.6746,.0051;3.7363,5.6131,-.714;2.9761,4.4374,-.7261;2.7424,2.2743,.0284;6.2864,4.632,1.3054;5.5111,6.5859,-.0016;3.4027,6.4676,-1.2931;5.0576,2.2301,1.5681;4.1784,1.6024,2.4544;6.3629,1.7441,1.4517;4.5924,.5057,3.2019;3.1669,1.9796,2.5567;6.7761,.6443,2.1965;7.0485,2.2199,.7588;5.8911,.0213,3.0724;3.8999,.0295,3.8861;7.7878,.271,2.0891;6.2127,-.8354,3.6525;1.7258,4.3515,-1.5245;1.512,3.2816,-2.3975;.7456,5.3419,-1.4149;.3388,3.1988,-3.1392;2.2721,2.5146,-2.4951;-.4298,5.2572,-2.1539;.8999,6.1704,-.7321;-.6367,4.1845,-3.017;.1871,2.3641,-3.8134;-1.1862,6.0266,-2.052;-1.5522,4.1184,-3.5928; g16 Output=mterPh_rad_PhHabs_opt_r_sC4H18_s27ts.log nprocshared=12 mem=48GB chk=mterPh_rad_PhHabs_opt_r_sC4H18_s27ts #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/5=1,10=4,11=1,18=20,26=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=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 H abs from benzene - scan 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 6 12 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 18 6 10 11 13 17 18 14 22 15 19 16 20 17 21 33 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3934 1.3934 1.0837 1.3962 1.0842 1.3823 1.0855 1.3822 1.3626 1.3963 1.0854 1.0842 1.3913 1.3913 1.2855 1.4001 1.486 1.3905 1.0848 1.3905 1.0836 1.4001 1.0848 1.486 1.3974 1.3976 1.3903 1.0843 1.391 1.0847 1.3921 1.0837 1.3923 1.0837 1.0836 1.3973 1.3977 1.3904 1.0843 1.391 1.0847 1.3922 1.0837 1.3923 1.0837 1.0836 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 17 17 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 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 18 18 6 10 10 5 11 11 17 18 18 14 22 22 15 19 19 16 20 20 17 21 21 16 33 33 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 43 120.4728 119.7719 119.7554 120.0642 120.0897 119.8457 117.9986 120.9349 121.0617 123.4047 118.1713 118.424 117.9837 121.0775 120.9343 120.0752 120.0834 119.841 122.908 118.4574 118.6345 117.9385 121.3628 120.697 120.3571 119.3442 120.2781 120.4826 119.7555 119.7619 120.3791 120.2682 119.332 117.9145 121.4188 120.6648 120.5492 120.4849 118.9659 120.5278 119.3756 120.0965 120.5123 119.4015 120.0746 120.1478 119.7227 120.1295 120.1175 119.775 120.1067 119.7254 120.1483 120.1261 120.5759 120.4629 118.9611 120.5265 119.3816 120.0916 120.5175 119.3943 120.0773 120.1518 119.7268 120.1214 120.1182 119.7757 120.1055 119.7221 120.1474 120.1304 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 A73 A74 4 4 18 18 12 12 23 23 -1 -2 180.0245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6445 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 22 22 12 12 14 14 13 13 19 19 14 14 20 20 15 15 21 21 12 12 16 16 13 13 24 24 13 13 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 17 17 35 35 17 17 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 33 33 33 33 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 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 22 14 22 16 33 16 33 15 19 15 19 23 24 23 24 16 20 16 20 17 21 17 21 12 33 12 33 34 35 34 35 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 0.1427 179.9116 -179.8566 -0.0877 0.138 179.9104 -179.8627 -0.0903 -0.2749 178.9333 179.9557 -0.8361 0.1364 -179.8797 -179.0707 0.9131 0.137 -179.0966 -179.8468 0.9196 -39.7333 139.9545 140.3567 -39.9555 -0.2728 179.9542 178.9619 -0.811 -0.6636 178.8598 179.2103 -1.2663 -0.6452 178.8569 179.4811 -1.0169 1.319 179.6737 -178.2078 0.1469 -50.0263 129.9545 129.4841 -50.5351 -0.6673 179.3411 -179.0066 1.0018 -0.6897 -179.0233 179.3019 0.9683 1.3213 -178.1847 179.6705 0.1645 -49.896 130.2023 129.5924 -50.3092 179.5352 -0.5822 -0.4459 179.4367 -179.3411 -0.5745 0.64 179.4066 -0.047 179.9341 -179.9288 0.0523 -0.3419 179.3495 -179.1001 0.5913 0.3521 -179.7982 -179.6289 0.2208 -0.1587 179.9916 -179.8491 0.3013 179.6796 -0.4975 -0.4173 179.4055 -179.4944 -0.6958 0.6024 179.401 -0.039 179.9174 -179.8606 0.0958 -0.3317 179.3761 -179.1221 0.5857 0.3163 -179.8172 -179.6399 0.2266 -0.1319 -179.9984 -179.8387 0.2948 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 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. saddle point Step number 4 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03856 0.00407 0.00605 0.00617 0.00800 0.00996 0.01608 0.01668 0.01722 0.01740 0.01777 0.01780 0.01791 0.01810 0.01822 0.01878 0.01896 0.02074 0.02152 0.02280 0.02304 0.02338 0.02375 0.02403 0.02461 0.02472 0.02531 0.02546 0.02551 0.02585 0.02634 0.02666 0.02726 0.02803 0.02839 0.02847 0.02867 0.02879 0.02891 0.02894 0.02985 0.05038 0.05323 0.10585 0.10725 0.10735 0.10867 0.10903 0.11257 0.11276 0.11325 0.11663 0.11698 0.11839 0.12098 0.12132 0.12163 0.12171 0.12257 0.12545 0.12562 0.14072 0.15951 0.16340 0.18066 0.18329 0.18368 0.18743 0.18954 0.19058 0.19088 0.19174 0.19274 0.19300 0.19357 0.19539 0.19639 0.23142 0.24702 0.26564 0.27661 0.27730 0.32346 0.32665 0.34849 0.35812 0.35821 0.36075 0.36126 0.36183 0.36209 0.36263 0.36275 0.36319 0.36331 0.36356 0.36376 0.36408 0.36511 0.36513 0.36530 0.36571 0.36639 0.41536 0.41891 0.42202 0.42343 0.42468 0.42509 0.44057 0.44312 0.46888 0.47266 0.47809 0.47835 0.48063 0.48107 0.48247 0.48957 0.51548 0.51896 0.51938 0.51996 2.402338917e-08 0.00000000e+00 Linear search 1 2 0.00026183 0.00000005 0.00000003 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 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 2.63304 2.63300 2.04790 2.63736 2.04879 2.61487 2.05109 2.61479 2.49837 2.63760 2.05100 2.04880 2.62601 2.62614 2.54268 2.64698 2.80807 2.62785 2.05013 2.62787 2.04761 2.64704 2.05014 2.80806 2.64045 2.64102 2.62728 2.04898 2.62865 2.04978 2.63072 2.04786 2.63108 2.04789 2.04763 2.64040 2.64124 2.62741 2.04892 2.62857 2.04973 2.63079 2.04786 2.63098 2.04789 2.04762 2.10170 2.09088 2.09061 2.09526 2.09571 2.09221 2.06433 2.10917 2.10961 2.14556 2.06699 2.07064 2.06408 2.10983 2.10921 2.09543 2.09563 2.09212 2.15524 2.06236 2.06558 2.05232 2.12270 2.10813 2.10122 2.08202 2.09959 2.10377 2.08965 2.08976 2.10161 2.09937 2.08185 2.05187 2.12364 2.10763 2.10390 2.10240 2.07689 2.10327 2.08355 2.09637 2.10304 2.08412 2.09583 2.09699 2.08952 2.09668 2.09640 2.09046 2.09631 2.08974 2.09692 2.09652 2.10443 2.10203 2.07672 2.10327 2.08371 2.09619 2.10317 2.08400 2.09582 2.09708 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-0.00008 -0.00001 -0.00006 -0.00000 -0.00005 0.00002 -0.00000 0.00007 0.00006 0.00001 0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00005 -0.00007 -0.00004 -0.00012 -0.00009 0.00003 0.00004 -0.00000 0.00000 -0.00003 -0.00003 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 2.63303 2.63300 2.04790 2.63735 2.04879 2.61489 2.05109 2.61481 2.49781 2.63759 2.05100 2.04880 2.62600 2.62613 2.54313 2.64698 2.80807 2.62785 2.05013 2.62787 2.04761 2.64705 2.05014 2.80806 2.64045 2.64102 2.62728 2.04898 2.62865 2.04978 2.63072 2.04786 2.63108 2.04789 2.04763 2.64040 2.64124 2.62741 2.04892 2.62857 2.04973 2.63079 2.04786 2.63098 2.04789 2.04762 2.10169 2.09088 2.09061 2.09526 2.09571 2.09221 2.06436 2.10915 2.10959 2.14550 2.06704 2.07064 2.06411 2.10981 2.10919 2.09543 2.09563 2.09212 2.15528 2.06235 2.06555 2.05229 2.12274 2.10812 2.10122 2.08201 2.09959 2.10377 2.08965 2.08976 2.10161 2.09937 2.08184 2.05185 2.12367 2.10762 2.10389 2.10241 2.07689 2.10327 2.08355 2.09637 2.10303 2.08412 2.09583 2.09699 2.08952 2.09668 2.09640 2.09046 2.09631 2.08974 2.09692 2.09652 2.10442 2.10203 2.07673 2.10327 2.08371 2.09620 2.10317 2.08400 2.09582 2.09708 2.08956 2.09655 2.09644 2.09046 2.09628 2.08964 2.09692 2.09662 3.13847 3.13352 0.00254 3.14031 -3.13900 -0.00122 0.00232 3.14027 -3.13933 -0.00138 -0.00472 3.12352 3.14068 -0.01427 0.00220 -3.13953 -3.12604 0.01542 0.00255 -3.12645 -3.13890 0.01528 -0.67986 2.45495 2.46242 -0.68595 -0.00478 3.14044 3.12422 -0.01374 -0.01159 3.12120 3.12652 -0.02388 -0.01096 3.12159 3.13412 -0.01652 0.02278 3.13572 -3.11009 0.00286 -0.87399 2.26820 2.25852 -0.88247 -0.01148 3.13024 -3.12413 0.01758 -0.01202 -3.12453 3.12945 0.01694 0.02275 -3.10989 3.13555 0.00291 -0.86945 2.27500 2.26281 -0.87593 3.13465 -0.00853 -0.00753 3.13248 -3.13117 -0.01103 0.01101 3.13115 -0.00097 3.14067 -3.14097 0.00067 -0.00599 3.13025 -3.12599 0.01025 0.00610 -3.13795 -3.13554 0.00360 -0.00264 3.14141 -3.13886 0.00519 3.13740 -0.00721 -0.00701 3.13157 -3.13419 -0.01345 0.01021 3.13096 -0.00074 3.14027 -3.13930 0.00171 -0.00568 3.13078 -3.12628 0.01018 0.00538 -3.13838 -3.13562 0.00380 -0.00219 3.14157 -3.13863 0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000003 0.001600 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 7.841519e-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 6 12 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 18 6 10 11 13 17 18 14 22 15 19 16 20 17 21 33 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3933 1.3933 1.0837 1.3956 1.0842 1.3837 1.0854 1.3837 1.3221 1.3958 1.0853 1.0842 1.3896 1.3897 1.3455 1.4007 1.486 1.3906 1.0849 1.3906 1.0835 1.4008 1.0849 1.486 1.3973 1.3976 1.3903 1.0843 1.391 1.0847 1.3921 1.0837 1.3923 1.0837 1.0836 1.3972 1.3977 1.3904 1.0842 1.391 1.0847 1.3922 1.0837 1.3923 1.0837 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 17 17 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 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 18 18 6 10 10 5 11 11 17 18 18 14 22 22 15 19 19 16 20 20 17 21 21 16 33 33 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 43 120.4187 119.7985 119.7829 120.0495 120.0756 119.8746 118.2775 120.8466 120.8715 122.9313 118.43 118.6388 118.263 120.8843 120.8487 120.0593 120.0707 119.8696 123.4863 118.1644 118.349 117.5892 121.6219 120.787 120.3908 119.291 120.2977 120.5371 119.7284 119.7345 120.4133 120.2848 119.2812 117.5636 121.6759 120.7585 120.5444 120.4588 118.9968 120.5083 119.3785 120.1131 120.4951 119.4112 120.0823 120.1486 119.7204 120.1309 120.1151 119.7746 120.1096 119.733 120.1448 120.122 120.575 120.4373 118.9876 120.5086 119.388 120.1031 120.5027 119.4047 120.0818 120.1538 119.723 120.1232 120.117 119.7744 120.1079 119.7277 120.1448 120.1274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 4 18 12 23 -1 179.8205 -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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 22 22 12 12 14 14 13 13 19 19 14 14 20 20 15 15 21 21 12 12 16 16 13 13 24 24 13 13 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 17 17 35 35 17 17 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 33 33 33 33 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 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 22 14 22 16 33 16 33 15 19 15 19 23 24 23 24 16 20 16 20 17 21 17 21 12 33 12 33 34 35 34 35 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 0.1452 179.9262 -179.8516 -0.0707 0.1325 179.9238 -179.8706 -0.0793 -0.2701 178.963 179.9485 -0.8183 0.1255 -179.8795 -179.1075 0.8875 0.146 -179.1309 -179.849 0.8741 -38.9804 140.631 141.0621 -39.3265 -0.2736 179.9347 179.0036 -0.7881 -0.6637 178.8351 179.1372 -1.3639 -0.6276 178.857 179.5718 -0.9436 1.3041 179.6639 -178.1992 0.1606 -50.0763 129.956 129.4067 -50.561 -0.6571 179.3501 -179.0003 1.0069 -0.6882 -179.0227 179.3046 0.9701 1.3023 -178.1872 179.6535 0.1639 -49.812 130.3501 129.6563 -50.1816 179.6004 -0.4906 -0.4315 179.4775 -179.4015 -0.6305 0.6303 179.4014 -0.0554 179.947 -179.9637 0.0387 -0.3429 179.3503 -179.1057 0.5875 0.3494 -179.791 -179.6529 0.2066 -0.1512 179.9892 -179.8434 0.2971 179.7586 -0.4148 -0.4012 179.4254 -179.5749 -0.7693 0.5847 179.3903 -0.0423 179.9239 -179.8677 0.0985 -0.325 179.3809 -179.1225 0.5834 0.3082 -179.8157 -179.6578 0.2182 -0.1254 179.9985 -179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion 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 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4.284515 2.150306 0.000000 6.327490 6.754654 6.206273 5.078452 4.484229 5.229721 7.057375 7.728217 6.859996 3.784352 5.221476 5.150819 6.518757 7.090947 6.503628 5.145663 4.284964 4.933754 8.175827 7.257064 4.950795 7.570525 7.735436 8.658063 8.922670 7.101873 9.732333 8.786985 9.853361 9.250226 10.602633 10.801446 2.799010 2.411599 2.411771 1.392157 3.394473 1.392256 3.394945 0.000000 5.275531 5.556651 5.181481 4.436549 4.078025 4.556108 5.932744 6.372458 5.786925 3.898086 4.756591 5.126698 6.450261 7.239479 6.928586 5.725130 4.648301 4.599902 8.281156 7.792324 5.792599 7.261056 7.471019 8.140566 8.491403 7.043850 9.084150 8.247584 9.245062 8.862696 9.850032 10.115557 3.399164 2.145121 3.864213 1.083679 2.471472 3.391868 4.948829 2.150983 0.000000 7.748494 8.211213 7.535249 6.229016 5.588267 6.483383 8.518462 9.255505 8.162984 4.617248 6.369975 5.727742 6.965284 7.268592 6.458321 5.118225 4.648067 5.830601 8.312065 7.026578 4.671836 8.158993 8.290532 9.363072 9.569032 7.525684 10.511675 9.500005 10.606682 9.858821 11.440597 11.596445 3.400353 3.864652 2.146234 3.391769 4.948888 1.083695 2.472822 2.150923 4.289798 0.000000 6.797878 7.368410 6.978674 5.909793 5.173968 5.702731 7.403594 8.316519 7.694779 4.495239 5.521902 6.209787 7.585119 8.174482 7.571892 6.204960 5.368513 5.908041 9.259359 8.299785 5.947158 8.598977 8.706124 9.684096 9.851386 8.044383 10.724217 9.825903 10.802230 10.122333 11.592436 11.722458 3.882564 3.393824 3.394044 2.151109 4.289857 2.151015 4.290352 1.083556 2.480164 2.479738 0.000000 0.3235704 0.1956061 0.1307070 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= 685 685 685 685 685 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= 685 685 685 685 685 MxSgAt= 43 MxSgA2= 43. 1 0.7633 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 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. 13375 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6442450944 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= 820000000 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= 0. 126 vectors produced by pass 0 Test12= 9.32D-14 1.00D-09 XBig12= 5.47D-01 1.24D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.32D-14 1.00D-09 XBig12= 3.93D-02 3.21D-02. 126 vectors produced by pass 2 Test12= 9.32D-14 1.00D-09 XBig12= 9.68D-04 5.83D-03. 126 vectors produced by pass 3 Test12= 9.32D-14 1.00D-09 XBig12= 8.20D-06 3.87D-04. 126 vectors produced by pass 4 Test12= 9.32D-14 1.00D-09 XBig12= 1.37D-07 5.37D-05. 126 vectors produced by pass 5 Test12= 9.32D-14 1.00D-09 XBig12= 1.79D-09 4.25D-06. 126 vectors produced by pass 6 Test12= 9.32D-14 1.00D-09 XBig12= 1.10D-11 2.88D-07. 75 vectors produced by pass 7 Test12= 9.32D-14 1.00D-09 XBig12= 7.11D-14 2.02D-08. 8 vectors produced by pass 8 Test12= 9.32D-14 1.00D-09 XBig12= 4.81D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 965 with 132 vectors. 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-0.000001751 -0.000000258 0.000002785 -0.000001425 0.000000562 0.000001788 0.006299772 0.000919843 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7635 0.7636 open 1 1 1 -925.734696244449 -925.734717172859 -0.000020928410 -925.734717905385 -0.000000732526 -925.734718223006 -0.000000317622 -925.734718254507 -0.000000031501 -925.734718261564 -0.000000007057 -925.734718262827 -0.000000001264 -925.734718263066 -0.000000000239 -925.734718263152 -0.000000000086 -925.734718263192 -0.000000000040 -925.734718263203 -0.000000000011 -925.734718263216 -0.000000000013 -925.734718263205 0.000000000012 -925.734718263 13 0.7636 9.218170869052e+02 -5.784414930897e+03 2.118245998406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441498447 LenY= 6441028537 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. 0.7636 (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 -0.00445 0.02398 0.00157 0.32253 0.00187 0.02411 0.00064 0.00166 0.00522 0.00524 0.00167 0.32517 0.00292 0.02314 -0.00398 0.02320 0.00310 -0.03596 0.00189 0.00064 0.00190 0.01173 -0.00094 -0.00151 0.00043 0.00019 0.00044 0.00009 -0.00034 0.00000 -0.00001 0.00005 0.01175 -0.00093 -0.00149 0.00043 0.00018 0.00043 0.00009 -0.00035 0.00000 -0.00001 0.00005 -5.00823 26.95689 1.76317 362.58393 2.10601 27.10954 2.86441 7.42681 23.33655 23.41948 7.47033 365.55263 3.28478 26.00849 -4.47039 26.08023 3.48457 -160.73598 8.46340 2.87576 8.49297 13.19018 -1.06218 -1.69821 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2.96385 2.96528 2.98611 2.98827 2.99478 3.00066 3.01185 3.03055 3.04509 3.04719 3.05813 3.06633 3.08111 3.10128 3.12408 3.16157 3.18171 3.19187 3.19408 3.26317 3.27164 3.27208 3.29711 3.30849 3.33738 3.40709 3.43306 3.43381 3.45637 3.45782 3.46543 3.47889 3.48466 3.49650 3.57126 3.58028 3.58673 3.59891 3.60341 3.61907 3.62195 3.64375 3.66899 3.69271 3.70927 3.71454 3.73976 3.86021 3.87431 3.99828 4.04398 4.04860 4.05485 4.09113 4.09191 4.09565 4.11099 4.17354 4.20061 4.20522 4.20972 4.21080 4.21686 4.22650 4.38310 4.47632 4.58481 4.85410 4.86884 4.87407 4.89167 23.64699 23.73002 23.79361 23.82504 24.02444 24.03365 24.04305 24.06049 24.06909 24.07408 24.07466 24.08642 24.13432 24.13952 24.17314 24.17734 24.18186 24.18486 24.18574 24.19375 24.25394 24.27508 24.27680 24.28534 -5.99770332e-02 -1.00106688e-01 1.02613650e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1524 -0.2544 0.0026 0.2966 -125.7544 -127.6812 -144.1207 -2.8474 4.4152 -2.9579 6.7644 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-0.000001812 -0.000000350 0.000002822 -0.000001222 0.000000487 0.000001632 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:.5544,-1.2149,.0389;1.9461,-1.2689,-.0027;2.6915,-.089,-.0041;2.0118,1.1158,.0306;.6312,1.1998,.0692;-.1032,.0129,.0761;-.0203,-2.1337,.0423;2.4521,-2.2273,-.0303;3.7764,-.1161,-.0194;.1318,2.1633,.0817;-1.1863,.0483,.1071;3.44,3.3689,.0207;4.6159,3.3992,.7606;5.3708,4.5787,.7309;4.9289,5.6786,.0037;3.7397,5.6193,-.7146;2.9767,4.4446,-.7272;2.7149,2.2355,.0269;6.2909,4.6346,1.3029;5.5161,6.5892,-.0033;3.4067,6.4745,-1.2932;5.0596,2.2324,1.5666;4.1802,1.6066,2.454;6.364,1.7447,1.4486;4.5937,.5098,3.2016;3.1694,1.9852,2.5568;6.7765,.6447,2.1935;7.0494,2.2192,.7546;5.8916,.0236,3.0708;3.9013,.0348,3.8867;7.7874,.2698,2.085;6.2127,-.8333,3.651;1.7255,4.3596,-1.5242;1.5094,3.2892,-2.3959;.7477,5.3524,-1.4152;.3359,3.2085,-3.1372;2.2677,2.5203,-2.4925;-.4279,5.2697,-2.154;.904,6.1812,-.7331;-.6373,4.1966,-3.016;.182,2.3733,-3.8104;-1.1825,6.0409,-2.0528;-1.553,4.132,-3.5916; Gaussian 16 GINC-NODE005 QSB14101 m-terphenyl 2-radical H abs from benzene - scan 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:.5544,-1.2149,.0389;1.9461,-1.2689,-.0027;2.6915,-.089,-.0041;2.0118,1.1158,.0306;.6312,1.1998,.0692;-.1032,.0129,.0761;-.0203,-2.1337,.0423;2.4521,-2.2273,-.0303;3.7764,-.1161,-.0194;.1318,2.1633,.0817;-1.1863,.0483,.1071;3.44,3.3689,.0207;4.6159,3.3992,.7606;5.3708,4.5787,.7309;4.9289,5.6786,.0037;3.7397,5.6193,-.7146;2.9767,4.4446,-.7272;2.7149,2.2355,.0269;6.2909,4.6346,1.3029;5.5161,6.5892,-.0033;3.4067,6.4745,-1.2932;5.0596,2.2324,1.5666;4.1802,1.6066,2.454;6.364,1.7447,1.4486;4.5937,.5098,3.2016;3.1694,1.9852,2.5568;6.7765,.6447,2.1935;7.0494,2.2192,.7546;5.8916,.0236,3.0708;3.9013,.0348,3.8867;7.7874,.2698,2.085;6.2127,-.8333,3.651;1.7255,4.3596,-1.5242;1.5094,3.2892,-2.3959;.7477,5.3524,-1.4152;.3359,3.2085,-3.1372;2.2677,2.5203,-2.4925;-.4279,5.2697,-2.154;.904,6.1812,-.7331;-.6373,4.1966,-3.016;.182,2.3733,-3.8104;-1.1825,6.0409,-2.0528;-1.553,4.132,-3.5916; m-terphenyl 2-radical H abs from benzene - scan 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_PhHabs_opt_r_sC4H18_s27ts.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 6 12 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 18 6 10 11 13 17 18 14 22 15 19 16 20 17 21 33 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3933 1.3933 1.0837 1.3956 1.0842 1.3837 1.0854 1.3837 1.3221 1.3958 1.0853 1.0842 1.3896 1.3897 1.3455 1.4007 1.486 1.3906 1.0849 1.3906 1.0835 1.4008 1.0849 1.486 1.3973 1.3976 1.3903 1.0843 1.391 1.0847 1.3921 1.0837 1.3923 1.0837 1.0836 1.3972 1.3977 1.3904 1.0842 1.391 1.0847 1.3922 1.0837 1.3923 1.0837 1.0836 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 17 17 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 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 18 18 6 10 10 5 11 11 17 18 18 14 22 22 15 19 19 16 20 20 17 21 21 16 33 33 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 43 120.4187 119.7985 119.7829 120.0495 120.0756 119.8746 118.2775 120.8466 120.8715 122.9313 118.43 118.6388 118.263 120.8843 120.8487 120.0593 120.0707 119.8696 123.4863 118.1644 118.349 117.5892 121.6219 120.787 120.3908 119.291 120.2977 120.5371 119.7284 119.7345 120.4133 120.2848 119.2812 117.5636 121.6759 120.7585 120.5444 120.4588 118.9968 120.5083 119.3785 120.1131 120.4951 119.4112 120.0823 120.1486 119.7204 120.1309 120.1151 119.7746 120.1096 119.733 120.1448 120.122 120.575 120.4373 118.9876 120.5086 119.388 120.1031 120.5027 119.4047 120.0818 120.1538 119.723 120.1232 120.117 119.7744 120.1079 119.7277 120.1448 120.1274 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 A73 A74 4 4 18 18 12 12 23 23 -1 -2 179.8205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.536 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 22 22 12 12 14 14 13 13 19 19 14 14 20 20 15 15 21 21 12 12 16 16 13 13 24 24 13 13 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 17 17 35 35 17 17 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 33 33 33 33 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 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 22 14 22 16 33 16 33 15 19 15 19 23 24 23 24 16 20 16 20 17 21 17 21 12 33 12 33 34 35 34 35 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 0.1452 179.9262 -179.8516 -0.0707 0.1325 179.9238 -179.8706 -0.0793 -0.2701 178.963 179.9485 -0.8183 0.1255 -179.8795 -179.1075 0.8875 0.146 -179.1309 -179.849 0.8741 -38.9804 140.631 141.0621 -39.3265 -0.2736 179.9347 179.0036 -0.7881 -0.6637 178.8351 179.1372 -1.3639 -0.6276 178.857 179.5718 -0.9436 1.3041 179.6639 -178.1992 0.1606 -50.0763 129.956 129.4067 -50.561 -0.6571 179.3501 -179.0003 1.0069 -0.6882 -179.0227 179.3046 0.9701 1.3023 -178.1872 179.6535 0.1639 -49.812 130.3501 129.6563 -50.1816 179.6004 -0.4906 -0.4315 179.4775 -179.4015 -0.6305 0.6303 179.4014 -0.0554 179.947 -179.9637 0.0387 -0.3429 179.3503 -179.1057 0.5875 0.3494 -179.791 -179.6529 0.2066 -0.1512 179.9892 -179.8434 0.2971 179.7586 -0.4148 -0.4012 179.4254 -179.5749 -0.7693 0.5847 179.3903 -0.0423 179.9239 -179.8677 0.0985 -0.325 179.3809 -179.1225 0.5834 0.3082 -179.8157 -179.6578 0.2182 -0.1254 179.9985 -179.8303 0.2936 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. saddle point 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. -0.04249 0.00380 0.00406 0.00685 0.00756 0.01003 0.01593 0.01677 0.01720 0.01740 0.01776 0.01778 0.01789 0.01805 0.01820 0.01877 0.01899 0.02077 0.02125 0.02268 0.02300 0.02339 0.02377 0.02403 0.02460 0.02469 0.02532 0.02544 0.02551 0.02574 0.02642 0.02666 0.02716 0.02801 0.02834 0.02847 0.02866 0.02878 0.02890 0.02894 0.02982 0.04643 0.06250 0.10607 0.10726 0.10736 0.10896 0.10898 0.11259 0.11277 0.11368 0.11660 0.11698 0.11826 0.12110 0.12121 0.12164 0.12172 0.12288 0.12546 0.12561 0.13629 0.15383 0.16302 0.18041 0.18324 0.18477 0.18658 0.18948 0.19013 0.19056 0.19091 0.19179 0.19281 0.19350 0.19514 0.19621 0.23045 0.24592 0.26624 0.27660 0.27732 0.32315 0.32601 0.34457 0.35838 0.35868 0.36077 0.36120 0.36175 0.36199 0.36266 0.36285 0.36320 0.36332 0.36358 0.36376 0.36412 0.36508 0.36513 0.36530 0.36574 0.36619 0.41596 0.41941 0.42179 0.42347 0.42465 0.42512 0.44032 0.44213 0.46751 0.47382 0.47817 0.47842 0.48069 0.48114 0.48210 0.48891 0.51559 0.51906 0.51947 0.52006 R15 R9 A10 A19 A34 1 0.71357 -0.68816 -0.05411 0.05379 -0.03227 A22 A7 A13 A20 A11 Angle between quadratic step and forces= 108.52 degrees. 1 2 0.00028810 0.00000006 0.00000003 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 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 2.63304 2.63300 2.04790 2.63736 2.04879 2.61487 2.05109 2.61479 2.49837 2.63760 2.05100 2.04880 2.62601 2.62614 2.54268 2.64698 2.80807 2.62785 2.05013 2.62787 2.04761 2.64704 2.05014 2.80806 2.64045 2.64102 2.62728 2.04898 2.62865 2.04978 2.63072 2.04786 2.63108 2.04789 2.04763 2.64040 2.64124 2.62741 2.04892 2.62857 2.04973 2.63079 2.04786 2.63098 2.04789 2.04762 2.10170 2.09088 2.09061 2.09526 2.09571 2.09221 2.06433 2.10917 2.10961 2.14556 2.06699 2.07064 2.06408 2.10983 2.10921 2.09543 2.09563 2.09212 2.15524 2.06236 2.06558 2.05232 2.12270 2.10813 2.10122 2.08202 2.09959 2.10377 2.08965 2.08976 2.10161 2.09937 2.08185 2.05187 2.12364 2.10763 2.10390 2.10240 2.07689 2.10327 2.08355 2.09637 2.10304 2.08412 2.09583 2.09699 2.08952 2.09668 2.09640 2.09046 2.09631 2.08974 2.09692 2.09652 2.10443 2.10203 2.07672 2.10327 2.08371 2.09619 2.10317 2.08400 2.09582 2.09708 2.08956 2.09655 2.09644 2.09046 2.09628 2.08964 2.09692 2.09662 3.13846 3.13349 0.00253 3.14030 -3.13900 -0.00123 0.00231 3.14026 -3.13933 -0.00138 -0.00471 3.12349 3.14069 -0.01428 0.00219 -3.13949 -3.12601 0.01549 0.00255 -3.12642 -3.13896 0.01526 -0.68034 2.45447 2.46200 -0.68638 -0.00478 3.14045 3.12420 -0.01375 -0.01158 3.12126 3.12653 -0.02380 -0.01095 3.12164 3.13412 -0.01647 0.02276 3.13573 -3.11016 0.00280 -0.87400 2.26816 2.25857 -0.88246 -0.01147 3.13025 -3.12414 0.01757 -0.01201 -3.12454 3.12946 0.01693 0.02273 -3.10995 3.13554 0.00286 -0.86938 2.27504 2.26293 -0.87583 3.13462 -0.00856 -0.00753 3.13247 -3.13115 -0.01100 0.01100 3.13115 -0.00097 3.14067 -3.14096 0.00067 -0.00599 3.13025 -3.12598 0.01025 0.00610 -3.13795 -3.13554 0.00361 -0.00264 3.14140 -3.13886 0.00518 3.13738 -0.00724 -0.00700 3.13156 -3.13417 -0.01343 0.01020 3.13095 -0.00074 3.14026 -3.13928 0.00172 -0.00567 3.13079 -3.12628 0.01018 0.00538 -3.13838 -3.13562 0.00381 -0.00219 3.14157 -3.13863 0.00512 -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 -0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00008 -0.00000 -0.00003 0.00005 0.00002 0.00051 0.00052 0.00045 0.00047 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00008 -0.00001 -0.00006 -0.00000 -0.00005 0.00002 0.00000 0.00008 0.00006 -0.00000 0.00003 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00005 -0.00009 -0.00006 -0.00014 -0.00011 0.00003 0.00004 -0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00057 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00044 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00006 0.00005 0.00001 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -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 -0.00001 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 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00008 -0.00000 -0.00003 0.00005 0.00002 0.00051 0.00052 0.00045 0.00047 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00008 -0.00001 -0.00006 -0.00000 -0.00005 0.00002 0.00000 0.00008 0.00006 -0.00000 0.00003 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00005 -0.00009 -0.00006 -0.00014 -0.00011 0.00003 0.00004 -0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 2.63303 2.63300 2.04790 2.63735 2.04879 2.61489 2.05109 2.61481 2.49780 2.63759 2.05100 2.04880 2.62600 2.62613 2.54313 2.64698 2.80807 2.62785 2.05013 2.62787 2.04761 2.64705 2.05014 2.80806 2.64045 2.64102 2.62728 2.04898 2.62865 2.04978 2.63072 2.04786 2.63108 2.04789 2.04763 2.64040 2.64124 2.62741 2.04892 2.62857 2.04973 2.63080 2.04786 2.63098 2.04789 2.04762 2.10169 2.09088 2.09061 2.09526 2.09571 2.09221 2.06437 2.10915 2.10959 2.14549 2.06705 2.07064 2.06411 2.10981 2.10919 2.09543 2.09563 2.09212 2.15528 2.06235 2.06555 2.05229 2.12274 2.10812 2.10122 2.08201 2.09959 2.10377 2.08965 2.08976 2.10161 2.09937 2.08184 2.05185 2.12367 2.10763 2.10389 2.10241 2.07689 2.10327 2.08355 2.09637 2.10303 2.08412 2.09583 2.09699 2.08952 2.09668 2.09640 2.09046 2.09631 2.08974 2.09692 2.09652 2.10442 2.10203 2.07673 2.10327 2.08371 2.09620 2.10317 2.08400 2.09583 2.09708 2.08956 2.09655 2.09644 2.09046 2.09628 2.08964 2.09692 2.09662 3.13847 3.13353 0.00254 3.14031 -3.13900 -0.00122 0.00232 3.14027 -3.13933 -0.00138 -0.00473 3.12352 3.14068 -0.01427 0.00220 -3.13953 -3.12604 0.01542 0.00255 -3.12645 -3.13891 0.01528 -0.67983 2.45499 2.46245 -0.68591 -0.00478 3.14044 3.12422 -0.01374 -0.01159 3.12119 3.12652 -0.02388 -0.01096 3.12159 3.13412 -0.01652 0.02278 3.13573 -3.11008 0.00286 -0.87400 2.26819 2.25851 -0.88249 -0.01148 3.13024 -3.12413 0.01758 -0.01202 -3.12453 3.12945 0.01694 0.02275 -3.10988 3.13555 0.00292 -0.86947 2.27498 2.26279 -0.87594 3.13465 -0.00852 -0.00753 3.13248 -3.13118 -0.01103 0.01101 3.13115 -0.00097 3.14067 -3.14097 0.00067 -0.00599 3.13025 -3.12599 0.01025 0.00610 -3.13795 -3.13554 0.00360 -0.00264 3.14141 -3.13886 0.00519 3.13740 -0.00721 -0.00701 3.13157 -3.13419 -0.01345 0.01021 3.13096 -0.00074 3.14027 -3.13930 0.00171 -0.00568 3.13078 -3.12628 0.01018 0.00538 -3.13837 -3.13562 0.00380 -0.00219 3.14157 -3.13863 0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000003 0.001745 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 7.614862e-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 6 12 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 18 6 10 11 13 17 18 14 22 15 19 16 20 17 21 33 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3933 1.3933 1.0837 1.3956 1.0842 1.3837 1.0854 1.3837 1.3221 1.3958 1.0853 1.0842 1.3896 1.3897 1.3455 1.4007 1.486 1.3906 1.0849 1.3906 1.0835 1.4008 1.0849 1.486 1.3973 1.3976 1.3903 1.0843 1.391 1.0847 1.3921 1.0837 1.3923 1.0837 1.0836 1.3972 1.3977 1.3904 1.0842 1.391 1.0847 1.3922 1.0837 1.3923 1.0837 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 17 17 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 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 18 18 6 10 10 5 11 11 17 18 18 14 22 22 15 19 19 16 20 20 17 21 21 16 33 33 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 43 120.4187 119.7985 119.7829 120.0495 120.0756 119.8746 118.2775 120.8466 120.8715 122.9313 118.43 118.6388 118.263 120.8843 120.8487 120.0593 120.0707 119.8696 123.4863 118.1644 118.349 117.5892 121.6219 120.787 120.3908 119.291 120.2977 120.5371 119.7284 119.7345 120.4133 120.2848 119.2812 117.5636 121.6759 120.7585 120.5444 120.4588 118.9968 120.5083 119.3785 120.1131 120.4951 119.4112 120.0823 120.1486 119.7204 120.1309 120.1151 119.7746 120.1096 119.733 120.1448 120.122 120.575 120.4373 118.9876 120.5086 119.388 120.1031 120.5027 119.4047 120.0818 120.1538 119.723 120.1232 120.117 119.7744 120.1079 119.7277 120.1448 120.1274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 4 18 12 23 -1 179.8205 -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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 22 22 12 12 14 14 13 13 19 19 14 14 20 20 15 15 21 21 12 12 16 16 13 13 24 24 13 13 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 17 17 35 35 17 17 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 33 33 33 33 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 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 22 14 22 16 33 16 33 15 19 15 19 23 24 23 24 16 20 16 20 17 21 17 21 12 33 12 33 34 35 34 35 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 0.1452 179.9262 -179.8516 -0.0707 0.1325 179.9238 -179.8706 -0.0793 -0.2701 178.963 179.9485 -0.8183 0.1255 -179.8795 -179.1075 0.8875 0.146 -179.1309 -179.849 0.8741 -38.9804 140.631 141.0621 -39.3265 -0.2736 179.9347 179.0036 -0.7881 -0.6637 178.8351 179.1372 -1.3639 -0.6276 178.857 179.5718 -0.9436 1.3041 179.6639 -178.1992 0.1606 -50.0763 129.956 129.4067 -50.561 -0.6571 179.3501 -179.0003 1.0069 -0.6882 -179.0227 179.3046 0.9701 1.3023 -178.1872 179.6535 0.1639 -49.812 130.3501 129.6563 -50.1816 179.6004 -0.4906 -0.4315 179.4775 -179.4015 -0.6305 0.6303 179.4014 -0.0554 179.947 -179.9637 0.0387 -0.3429 179.3503 -179.1057 0.5875 0.3494 -179.791 -179.6529 0.2066 -0.1512 179.9892 -179.8434 0.2971 179.7586 -0.4148 -0.4012 179.4254 -179.5749 -0.7693 0.5847 179.3903 -0.0423 179.9239 -179.8677 0.0985 -0.325 179.3809 -179.1225 0.5834 0.3082 -179.8157 -179.6578 0.2182 -0.1254 179.9985 -179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.393343 0.000000 2.415924 1.395630 0.000000 2.748907 2.385841 1.383727 0.000000 2.416139 2.797934 2.431259 1.383687 0.000000 1.393326 2.418401 2.797672 2.385736 1.395758 0.000000 1.083699 2.148619 3.396572 3.832607 3.396657 2.148438 0.000000 2.151955 1.084173 2.151878 3.372576 3.882103 3.399901 2.475214 0.000000 3.404722 2.163158 1.085388 2.152682 3.410548 3.882926 4.299931 2.492233 0.000000 3.404866 3.883149 3.410601 2.152742 1.085342 2.163257 4.299892 4.967316 4.299924 0.000000 2.151893 3.399875 3.881845 3.372478 2.151944 1.084178 2.474864 4.293666 4.967097 2.492291 0.000000 5.416469 4.872460 3.537998 2.667588 3.549173 4.880568 6.500165 5.682941 3.501382 3.521560 5.695335 0.000000 6.189263 5.431536 4.056565 3.539502 4.603622 5.848556 7.254190 6.079942 3.697389 4.700591 6.732147 1.389627 0.000000 7.565909 6.816243 5.431978 4.874925 5.858228 7.158230 8.636812 7.444504 5.014617 5.805414 7.994382 2.386633 1.400719 0.000000 8.164475 7.560755 6.186379 5.415664 6.207624 7.578127 9.248154 8.284918 5.908268 5.947759 8.313110 2.748119 2.422102 1.390598 0.000000 7.577600 7.153352 5.847011 4.880775 5.459736 6.842838 8.649778 7.980939 5.777483 5.059087 7.481753 2.386398 2.805830 2.415085 1.390608 0.000000 6.203609 5.850722 4.599717 3.547691 4.082214 5.456307 7.269668 6.728709 4.684071 3.735251 6.111848 1.389694 2.448120 2.806330 2.422415 1.400755 0.000000 4.070988 3.587798 2.324758 1.322082 2.327241 3.589390 5.154687 4.470890 2.580490 2.584659 4.473207 1.345531 2.346616 3.611158 4.093643 3.612508 2.348934 0.000000 8.289888 7.445331 6.080819 5.684297 6.734414 7.984354 9.339706 7.974960 5.535367 6.747846 8.852890 3.372494 2.150795 1.084883 2.152424 3.398342 3.891176 4.491346 0.000000 9.247997 8.631049 7.250999 6.499205 7.274195 8.650522 10.331669 9.333849 6.927361 6.970441 9.365862 3.831668 3.401499 2.145282 1.083549 2.145356 3.401772 5.177191 2.475293 0.000000 8.308847 7.984871 6.726946 5.693272 6.114071 7.479748 9.360998 8.844620 6.722702 5.585828 8.022027 3.372286 3.890679 3.398259 2.152299 1.084886 2.150724 4.493376 4.294575 2.475190 0.000000 5.874906 4.941173 3.669311 3.590958 4.787403 5.813958 6.869581 5.407220 3.110829 5.147150 6.775856 2.510878 1.485968 2.510152 3.786368 4.291556 3.807102 2.805100 2.712283 4.653552 5.376440 0.000000 5.190412 4.392602 3.336740 3.288706 4.295147 5.151880 6.119670 4.884396 3.041142 4.725202 6.061044 3.094233 2.504161 3.635974 4.811014 5.131819 4.429739 2.904062 3.866381 5.713992 6.191599 1.397266 0.000000 6.670651 5.541234 4.354302 4.620344 5.921527 6.834261 7.601192 5.767726 3.508977 6.394064 7.853967 3.636823 2.503354 3.087656 4.429821 5.155509 4.847412 3.946933 2.894540 5.128050 6.215624 1.397570 2.408072 0.000000 5.412315 4.521146 3.775425 4.133823 5.097972 5.663578 6.185287 4.745898 3.381525 5.690037 6.572480 4.429833 3.782582 4.823397 6.087377 6.494081 5.790766 4.072695 4.847692 6.934155 7.562399 2.420260 1.390296 2.780679 0.000000 4.839268 4.316940 3.329975 2.911542 3.639667 4.555577 5.784596 4.995263 3.379426 3.922334 5.359544 2.901617 2.705194 3.860937 4.822420 4.922773 4.107345 2.582536 4.282026 5.767041 5.918821 2.148132 1.084275 3.389907 2.149696 0.000000 6.842122 5.640701 4.696291 5.253764 6.525727 7.225801 7.651339 5.647495 3.804755 7.135664 8.253189 4.824305 3.782677 4.426270 5.792157 6.513503 6.116196 4.870463 4.116818 6.461574 7.582773 2.420993 2.780934 1.391020 2.408134 3.865203 0.000000 7.381702 6.227613 4.989413 5.207528 6.534637 7.515772 8.332738 6.443777 4.094468 6.950428 8.541580 3.858430 2.704480 2.895770 4.126460 4.967202 4.871792 4.395170 2.590367 4.692797 5.964001 2.149102 3.390467 1.084696 3.865314 4.284486 2.150370 0.000000 6.261920 5.165603 4.439438 5.048580 6.169639 6.701137 6.983951 5.149134 3.747379 6.832875 7.673381 5.148198 4.284769 5.147428 6.504869 7.090257 6.516633 4.924353 4.954443 7.259407 8.175137 2.798821 2.411443 2.411830 1.392117 3.394437 1.392309 3.395036 0.000000 5.250634 4.544180 4.076492 4.428113 5.159860 5.527833 5.904272 4.749776 3.911031 5.763512 6.337948 5.125902 4.647874 5.724221 6.927267 7.237742 6.449000 4.598795 5.791813 7.791103 8.279250 3.399117 2.145034 3.864343 1.083680 2.471543 3.391986 4.948982 2.151030 0.000000 7.662083 6.391171 5.519245 6.188231 7.492668 8.146379 8.420787 6.259069 4.545959 8.136810 9.191832 5.724130 4.648245 5.122602 6.462100 7.269088 6.962814 5.816426 4.680060 7.032467 8.312714 3.400213 3.864612 2.146273 3.391832 4.948881 1.083694 2.472888 2.150989 4.289914 0.000000 6.723780 5.634091 5.129653 5.878256 6.936571 7.306589 7.318719 5.444039 4.463403 7.661421 8.251192 6.206873 5.368317 6.206998 7.573427 8.173789 7.582676 5.898024 5.951328 8.302658 9.258665 3.882376 3.393688 3.394074 2.151076 4.289874 2.151008 4.290405 1.083559 2.480252 2.479732 0.000000 5.906795 5.834698 4.799339 3.608560 3.704166 4.979874 6.903960 6.793201 5.148099 3.153153 5.452280 2.511590 3.807538 4.292052 3.786338 2.509822 1.485962 2.810130 5.376934 4.653321 2.711559 5.019454 5.425031 6.098483 6.736565 4.937327 7.289352 6.173971 7.567805 7.260618 8.154806 8.595637 0.000000 5.208391 5.166666 4.304641 3.296069 3.348650 4.409699 6.139419 6.075934 4.731115 3.050187 4.902583 3.094144 4.430144 5.133225 4.812549 3.637337 2.504513 2.904044 6.193081 5.715648 3.868025 5.424262 5.786711 6.382253 6.969244 5.383765 7.469842 6.462335 7.729997 7.468855 8.283110 8.699538 1.397239 0.000000 6.729168 6.875520 5.947926 4.651554 4.411486 5.608799 7.665236 7.891466 6.405147 3.576344 5.847363 3.639342 4.848901 5.155282 4.427425 3.084438 2.503178 3.957852 6.215327 5.124539 2.888642 6.100680 6.386208 7.263588 7.717338 5.742745 8.457602 7.364470 8.659074 8.144473 9.361746 9.684825 1.397683 2.408033 0.000000 5.449956 5.697803 5.122316 4.150088 3.795156 4.553049 6.226966 6.609030 5.710595 3.390490 4.778046 4.431012 5.792059 6.495365 6.087923 4.823561 3.782881 4.076504 7.563772 6.934376 4.847364 6.737387 6.971844 7.714301 8.098930 6.476625 8.744757 7.822731 8.919010 8.492363 9.562080 9.846493 2.420300 1.390364 2.780550 0.000000 4.826514 4.545409 3.630427 2.899038 3.314242 4.301863 5.772324 5.351318 3.917067 3.363918 4.979865 2.900152 4.107280 4.925118 4.825811 3.864141 2.705942 2.574616 5.921323 5.771037 4.286154 4.935040 5.381540 5.737082 6.471173 5.157026 6.768046 5.787826 7.093466 7.038574 7.515786 8.034532 2.148184 1.084243 3.389942 2.149624 0.000000 6.915498 7.281283 6.562603 5.289564 4.756937 5.719525 7.733048 8.307219 7.158198 3.867956 5.740283 4.827376 6.118311 6.513444 5.789527 4.422990 3.782609 4.882614 7.582630 6.457430 4.110595 7.292558 7.475746 8.457819 8.749618 6.776428 9.601803 8.583406 9.734273 9.090473 10.510024 10.725808 2.421148 2.780974 1.390978 2.408057 3.865209 0.000000 7.444551 7.557999 6.560606 5.241055 5.053000 6.302209 8.401990 8.578698 6.958174 4.171784 6.533649 3.861201 4.873256 4.966201 4.122516 2.890807 2.704037 4.407455 5.962879 4.687271 2.581303 6.176663 6.466703 7.365741 7.826937 5.793281 8.585081 7.461611 8.789864 8.252603 9.500962 9.828865 2.149115 3.390380 1.084672 3.865162 4.284515 2.150306 0.000000 6.327490 6.754654 6.206273 5.078452 4.484229 5.229721 7.057375 7.728217 6.859996 3.784352 5.221476 5.150819 6.518757 7.090947 6.503628 5.145663 4.284964 4.933754 8.175827 7.257064 4.950795 7.570525 7.735436 8.658063 8.922670 7.101873 9.732333 8.786985 9.853361 9.250226 10.602633 10.801446 2.799010 2.411599 2.411771 1.392157 3.394473 1.392256 3.394945 0.000000 5.275531 5.556651 5.181481 4.436549 4.078025 4.556108 5.932744 6.372458 5.786925 3.898086 4.756591 5.126698 6.450261 7.239479 6.928586 5.725130 4.648301 4.599902 8.281156 7.792324 5.792599 7.261056 7.471019 8.140566 8.491403 7.043850 9.084150 8.247584 9.245062 8.862696 9.850032 10.115557 3.399164 2.145121 3.864213 1.083679 2.471472 3.391868 4.948829 2.150983 0.000000 7.748494 8.211213 7.535249 6.229016 5.588267 6.483383 8.518462 9.255505 8.162984 4.617248 6.369975 5.727742 6.965284 7.268592 6.458321 5.118225 4.648067 5.830601 8.312065 7.026578 4.671836 8.158993 8.290532 9.363072 9.569032 7.525684 10.511675 9.500005 10.606682 9.858821 11.440597 11.596445 3.400353 3.864652 2.146234 3.391769 4.948888 1.083695 2.472822 2.150923 4.289798 0.000000 6.797878 7.368410 6.978674 5.909793 5.173968 5.702731 7.403594 8.316519 7.694779 4.495239 5.521902 6.209787 7.585119 8.174482 7.571892 6.204960 5.368513 5.908041 9.259359 8.299785 5.947158 8.598977 8.706124 9.684096 9.851386 8.044383 10.724217 9.825903 10.802230 10.122333 11.592436 11.722458 3.882564 3.393824 3.394044 2.151109 4.289857 2.151015 4.290352 1.083556 2.480164 2.479738 0.000000 0.3235704 0.1956061 0.1307070 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= 685 685 685 685 685 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -925.734718263216 -925.734718263 1 0.7636 9.218170866958e+02 -5.784414932359e+03 2.118246000077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441498447 LenY= 6441028537 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. 0.7636 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. 13375 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6442450944 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= 820000000 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= 4.66D+02 4.72D+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= 4.74D+01 7.85D-01. 129 vectors produced by pass 2 Test12= 9.32D-14 1.00D-09 XBig12= 8.31D-01 7.90D-02. 129 vectors produced by pass 3 Test12= 9.32D-14 1.00D-09 XBig12= 5.75D-03 7.97D-03. 129 vectors produced by pass 4 Test12= 9.32D-14 1.00D-09 XBig12= 4.54D-05 7.09D-04. 129 vectors produced by pass 5 Test12= 9.32D-14 1.00D-09 XBig12= 5.23D-07 5.91D-05. 129 vectors produced by pass 6 Test12= 9.32D-14 1.00D-09 XBig12= 4.36D-09 4.20D-06. 75 vectors produced by pass 7 Test12= 9.32D-14 1.00D-09 XBig12= 3.25D-11 2.91D-07. 8 vectors produced by pass 8 Test12= 9.32D-14 1.00D-09 XBig12= 2.24D-13 2.70D-08. 3 vectors produced by pass 9 Test12= 9.32D-14 1.00D-09 XBig12= 1.99D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 989 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.840 -0.293 372.003 58.251 -38.020 256.618 397.464 -6.358 391.703 36.236 -23.890 278.435 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 -0.00445 0.02398 0.00157 0.32253 0.00187 0.02411 0.00064 0.00166 0.00522 0.00524 0.00167 0.32517 0.00292 0.02314 -0.00398 0.02320 0.00310 -0.03596 0.00189 0.00064 0.00190 0.01173 -0.00094 -0.00151 0.00043 0.00019 0.00044 0.00009 -0.00034 0.00000 -0.00001 0.00005 0.01175 -0.00093 -0.00149 0.00043 0.00018 0.00043 0.00009 -0.00035 0.00000 -0.00001 0.00005 -5.00824 26.95692 1.76318 362.58391 2.10601 27.10957 2.86441 7.42679 23.33655 23.41949 7.47032 365.55265 3.28478 26.00846 -4.47037 26.08020 3.48457 -160.73599 8.46341 2.87575 8.49298 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