Gaussian 16 GINC-NODE012 QSB14101 2-iodo-m-xylene plus mXy radical - scan for TS - 17 as ts ES64L-G16RevC.01 24-Feb-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=403.15 319.0756699999999 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;20;24;28;32;10;7;8;9;17;18;19;21;22;23;25;26;27;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0I0C0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3634,2.7277,.1476;-2.3514,2.1204,.8855;-1.0275,2.5369,.7396;-.7588,3.5548,-.1578;-1.7429,4.1857,-.8973;-3.0617,3.7576,-.7391;-4.3895,2.4014,.2673;-2.5865,1.3202,1.578;-3.85,4.2326,-1.3118;1.4531,4.2246,-.4449;3.413,5.4514,-.1613;3.6575,6.5092,-1.0186;4.2824,5.086,.8506;4.8464,7.2229,-.8611;5.4666,5.8102,.9947;5.7473,6.873,.1407;5.0636,8.0523,-1.5244;6.1669,5.5391,1.7765;6.6673,7.4326,.2593;.0975,1.8743,1.5563;-.0963,2.0034,2.6006;.1369,.8299,1.3272;1.0337,2.3294,1.3084;-1.4005,5.3276,-1.8721;-1.6974,5.0521,-2.8625;-1.9201,6.2155,-1.578;-.3461,5.5086,-1.8532;3.961,3.9119,1.7939;4.723,3.1657,1.707;3.9215,4.2656,2.803;3.0152,3.4886,1.5271;2.6525,6.8932,-2.1205;2.3238,7.9,-1.9683;3.1244,6.8129,-3.0774;1.811,6.2335,-2.0813; g16 Output=mXy_rad_mXyIabs.log nprocshared=8 mem=32GB chk=mXy_rad_mXyIabs #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 2-iodo-m-xylene plus mXy radical - scan for TS - 17 as ts 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 12 12 12 12 12 12 1 1 1 127 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 5 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 24 24 24 28 28 28 32 32 32 2 6 7 3 8 4 20 5 10 6 24 9 11 12 13 14 32 15 28 16 17 16 18 19 21 22 23 25 26 27 29 30 31 33 34 35 1.392 1.392 1.0833 1.3956 1.084 1.3834 1.54 1.3833 2.3288 1.3955 1.54 1.084 2.3295 1.3834 1.3832 1.3956 1.54 1.3955 1.54 1.392 1.084 1.392 1.084 1.0833 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 21 21 22 5 5 5 25 25 26 13 13 13 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 7 7 3 8 8 4 20 20 5 10 10 6 24 24 5 9 9 11 12 13 13 14 32 32 15 28 28 16 17 17 16 18 18 15 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 120.191 119.9038 119.9045 120.2665 120.2048 119.5287 118.1482 120.6087 121.2429 122.9687 118.4329 118.5971 118.1518 121.2259 120.6223 120.2671 120.2018 119.531 159.3177 118.4241 118.6025 122.9724 118.1442 121.2444 120.6113 118.1519 121.2212 120.6268 120.2688 119.5309 120.2003 120.2642 119.5309 120.2049 120.1919 119.9042 119.9032 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 2 4 4 4 3 3 10 10 3 5 4 4 24 24 4 4 4 6 6 6 4 4 10 10 13 13 10 10 12 12 11 11 32 32 11 11 11 14 14 14 11 11 28 28 11 11 11 15 15 15 12 12 17 17 13 13 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 20 20 5 5 5 5 10 10 6 6 6 6 24 24 24 24 24 24 11 11 12 12 12 12 13 13 13 13 14 14 14 14 32 32 32 32 32 32 15 15 15 15 28 28 28 28 28 28 16 16 16 16 16 16 16 16 3 8 3 8 5 9 5 9 4 20 4 20 5 10 5 10 21 22 23 21 22 23 6 24 6 24 11 11 1 9 1 9 25 26 27 25 26 27 12 13 14 32 14 32 15 28 15 28 16 17 16 17 33 34 35 33 34 35 16 18 16 18 29 30 31 29 30 31 15 19 15 19 14 19 14 19 -0.1549 179.835 -179.8435 0.1463 0.1811 -179.8271 179.8697 -0.1385 -0.3919 179.7521 179.6182 -0.2378 0.9555 -178.628 -179.1895 1.227 -59.8437 60.1563 -179.8437 120.3048 -119.6952 0.3048 -0.9301 179.1932 178.6528 -1.2238 -94.9008 85.4971 0.3408 -179.6511 -179.7818 0.2263 119.9062 -120.0938 -0.0938 -59.9674 60.0326 -179.9674 -93.4942 86.8447 -178.7006 1.1761 0.9448 -179.1785 178.7148 -1.1526 -0.93 179.2026 -0.3816 179.6418 179.7409 -0.2357 120.0917 -119.9083 0.0917 -60.0346 59.9654 179.9654 0.3517 -179.6281 -179.78 0.2402 119.7175 -120.2825 -0.2825 -60.1466 59.8534 179.8534 -0.1545 -179.8448 179.822 0.1317 0.1698 179.8601 -179.8506 -0.1602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01422 0.00048 0.00146 0.00170 0.00195 0.00233 0.00299 0.01188 0.01335 0.01388 0.01449 0.01825 0.01831 0.01995 0.02000 0.02112 0.02127 0.02385 0.02423 0.02430 0.02433 0.02626 0.02640 0.02776 0.02781 0.04589 0.05628 0.05640 0.05654 0.05675 0.05791 0.05824 0.05833 0.05850 0.08092 0.10785 0.10786 0.11764 0.11784 0.12034 0.12044 0.12248 0.12251 0.12270 0.12299 0.12911 0.13490 0.14695 0.14711 0.14736 0.14780 0.15144 0.15731 0.16260 0.16475 0.17339 0.18375 0.18436 0.18653 0.19257 0.19775 0.25493 0.25735 0.25855 0.26129 0.28388 0.28580 0.28697 0.29110 0.36115 0.36146 0.36274 0.36308 0.36529 0.36554 0.37465 0.37533 0.38848 0.38851 0.38858 0.38867 0.38950 0.39019 0.39346 0.39350 0.39472 0.39539 0.40723 0.41016 0.46424 0.46610 0.46696 0.46846 0.49815 0.49979 0.57306 0.58252 0.71326 0.72912 7.650911155e-14 0.00000000e+00 Linear search 1 2 0.00019822 0.00000003 0.00000001 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 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 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 2.62509 2.62518 2.04768 2.64609 2.05022 2.62702 2.84707 2.62682 4.45175 2.64601 2.84700 2.05022 4.45346 2.62684 2.62689 2.64613 2.84709 2.64619 2.84711 2.62518 2.05021 2.62518 2.05024 2.04768 2.06429 2.05977 2.06442 2.05977 2.06430 2.06444 2.05976 2.06428 2.06444 2.05979 2.06439 2.06433 2.09873 2.09224 2.09221 2.11237 2.09588 2.07493 2.03110 2.09981 2.15227 2.18049 2.05131 2.05139 2.03128 2.15205 2.09985 2.11224 2.09578 2.07516 2.86537 2.05095 2.05160 2.18063 2.03112 2.15228 2.09978 2.03113 2.15215 2.09990 2.11233 2.07504 2.09582 2.11229 2.07502 2.09588 2.09872 2.09227 2.09219 1.93574 1.92685 1.93820 1.89537 1.87197 1.89406 1.92696 1.93499 1.93846 1.89531 1.89459 1.87189 1.92692 1.93556 1.93832 1.89516 1.89424 1.87200 1.92680 1.93833 1.93547 1.89442 1.89526 1.87192 -0.00119 3.13753 -3.13910 -0.00038 0.00117 -3.13761 3.13908 0.00030 -0.00831 3.13527 3.13612 -0.00349 0.01927 -3.12205 -3.12437 0.01749 -2.11765 -0.01595 2.08573 1.02606 3.12777 -1.05374 -0.01929 3.12314 3.12204 -0.01872 -1.66192 1.47991 0.00834 -3.13602 -3.13406 0.00476 -3.13325 -1.03204 1.04735 0.00920 2.11042 -2.09338 -1.53548 1.60432 -3.12440 0.01568 0.01913 -3.12397 3.12454 -0.01545 -0.01899 3.12420 -0.00853 3.13623 3.13453 -0.00390 3.13301 -1.04799 1.03165 -0.01015 2.09203 -2.11151 0.00825 -3.13628 -3.13490 0.00376 -3.13387 -1.03250 1.04729 0.00939 2.11076 -2.09263 -0.00077 -3.13882 3.13761 -0.00043 0.00092 3.13896 -3.13770 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 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 0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00043 0.00044 -0.00000 -0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00009 0.00010 0.00011 0.00010 -0.00055 -0.00056 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00007 -0.00004 -0.00008 0.00006 0.00003 0.00009 0.00005 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 -0.00008 0.00007 0.00003 0.00011 0.00007 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 2.62509 2.62518 2.04768 2.64609 2.05022 2.62702 2.84707 2.62682 4.45175 2.64601 2.84700 2.05022 4.45346 2.62684 2.62689 2.64613 2.84710 2.64619 2.84712 2.62518 2.05021 2.62518 2.05024 2.04768 2.06429 2.05977 2.06442 2.05977 2.06430 2.06444 2.05976 2.06429 2.06444 2.05979 2.06439 2.06433 2.09873 2.09224 2.09221 2.11237 2.09588 2.07493 2.03110 2.09982 2.15227 2.18049 2.05131 2.05138 2.03128 2.15206 2.09985 2.11224 2.09578 2.07516 2.86535 2.05095 2.05161 2.18063 2.03112 2.15229 2.09977 2.03113 2.15215 2.09990 2.11233 2.07504 2.09581 2.11229 2.07502 2.09587 2.09872 2.09227 2.09219 1.93574 1.92685 1.93820 1.89537 1.87197 1.89406 1.92696 1.93499 1.93846 1.89532 1.89458 1.87189 1.92695 1.93554 1.93830 1.89516 1.89424 1.87199 1.92683 1.93832 1.93545 1.89442 1.89526 1.87191 -0.00119 3.13753 -3.13910 -0.00038 0.00117 -3.13761 3.13908 0.00030 -0.00831 3.13526 3.13612 -0.00349 0.01927 -3.12204 -3.12436 0.01750 -2.11771 -0.01600 2.08568 1.02601 3.12772 -1.05379 -0.01929 3.12315 3.12203 -0.01872 -1.66149 1.48036 0.00834 -3.13603 -3.13407 0.00475 -3.13316 -1.03194 1.04744 0.00931 2.11053 -2.09327 -1.53603 1.60376 -3.12444 0.01562 0.01911 -3.12403 3.12451 -0.01552 -0.01903 3.12413 -0.00847 3.13626 3.13461 -0.00385 3.13297 -1.04802 1.03160 -0.01022 2.09197 -2.11159 0.00832 -3.13625 -3.13479 0.00383 -3.13387 -1.03248 1.04728 0.00935 2.11073 -2.09269 -0.00081 -3.13885 3.13761 -0.00043 0.00089 3.13893 -3.13770 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000615 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.462502e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 24 24 24 28 28 28 32 32 32 2 6 7 3 8 4 20 5 10 6 24 9 11 12 13 14 32 15 28 16 17 16 18 19 21 22 23 25 26 27 29 30 31 33 34 35 1.3891 1.3892 1.0836 1.4002 1.0849 1.3902 1.5066 1.3901 2.3558 1.4002 1.5066 1.0849 2.3567 1.3901 1.3901 1.4003 1.5066 1.4003 1.5066 1.3892 1.0849 1.3892 1.0849 1.0836 1.0924 1.09 1.0924 1.09 1.0924 1.0925 1.09 1.0924 1.0925 1.09 1.0924 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 21 21 22 5 5 5 25 25 26 13 13 13 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 7 7 3 8 8 4 20 20 5 10 10 6 24 24 5 9 9 11 12 13 13 14 32 32 15 28 28 16 17 17 16 18 18 15 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 120.2483 119.8767 119.8747 121.03 120.0852 118.8846 116.3735 120.3102 123.3162 124.9329 117.5312 117.5358 116.384 123.3036 120.3124 121.0224 120.0793 118.8981 164.1736 117.5108 117.5482 124.9409 116.3748 123.3168 120.3083 116.3751 123.3092 120.3156 121.0274 118.8908 120.0815 121.0251 118.8898 120.0848 120.2479 119.8783 119.8735 110.9096 110.4006 111.0508 108.5965 107.2561 108.5214 110.4066 110.8667 111.0657 108.5934 108.5517 107.2516 110.4042 110.8992 111.0573 108.5848 108.5319 107.2575 110.3978 111.058 110.8942 108.5423 108.5902 107.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 2 4 4 4 3 3 10 10 3 5 4 4 24 24 4 4 4 6 6 6 4 4 10 10 13 13 10 10 12 12 11 11 32 32 11 11 11 14 14 14 11 11 28 28 11 11 11 15 15 15 12 12 17 17 13 13 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 20 20 5 5 5 5 10 10 6 6 6 6 24 24 24 24 24 24 11 11 12 12 12 12 13 13 13 13 14 14 14 14 32 32 32 32 32 32 15 15 15 15 28 28 28 28 28 28 16 16 16 16 16 16 16 3 8 3 8 5 9 5 9 4 20 4 20 5 10 5 10 21 22 23 21 22 23 6 24 6 24 11 11 1 9 1 9 25 26 27 25 26 27 12 13 14 32 14 32 15 28 15 28 16 17 16 17 33 34 35 33 34 35 16 18 16 18 29 30 31 29 30 31 15 19 15 19 14 19 14 -0.0682 179.7671 -179.8572 -0.0218 0.0673 -179.7719 179.8562 0.017 -0.4761 179.6376 179.6866 -0.1997 1.1043 -178.8805 -179.0131 1.0021 -121.3327 -0.9138 119.5034 58.7892 179.2081 -60.3748 -1.1053 178.9425 178.8795 -1.0727 -95.2212 84.7929 0.478 -179.681 -179.5683 0.2727 -179.5223 -59.1314 60.0086 0.5274 120.9183 -119.9418 -87.9765 91.9208 -179.0149 0.8985 1.0962 -178.9904 179.0229 -0.8852 -1.0883 179.0037 -0.4888 179.6929 179.5951 -0.2233 179.5081 -60.0455 59.1091 -0.5818 119.8646 -120.9808 0.4726 -179.6955 -179.6164 0.2155 -179.5574 -59.1576 60.0055 0.538 120.9378 -119.899 -0.0444 -179.8409 179.7718 -0.0247 0.0529 179.8494 -179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 1 2 3 4 5 6 11 12 13 14 15 16 20 24 28 32 6-311++G(d,p) 10 SDD 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 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 11 6 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 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 35 35 35 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 0 319.0756699999999 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6.755572 6.214992 6.240337 1.089995 0.000000 7.360148 7.279640 6.160279 4.920819 4.993051 6.345989 8.377234 8.250897 6.740773 3.218853 2.880242 2.155472 4.208806 3.243187 4.825845 4.445452 3.463065 5.892374 5.332949 6.591438 6.423984 7.677785 6.289444 4.066136 4.823566 3.688672 3.390800 5.311062 6.240602 5.562273 5.300046 1.092430 1.771670 0.000000 7.039829 7.010761 5.944273 4.693354 4.687489 6.007809 8.038047 7.992486 6.375245 3.220804 2.871890 2.153408 4.193573 3.247767 4.816795 4.444622 3.474449 5.881423 5.334295 6.451868 6.087644 7.519978 6.428131 3.741406 4.465731 2.939847 3.536830 5.287922 6.214858 5.252679 5.561422 1.092397 1.772176 1.759153 0.000000 0.8406280 0.1963854 0.1619177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 0.7721 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10886 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= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 5.15D-14 1.00D-09 XBig12= 3.84D-01 1.87D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.15D-14 1.00D-09 XBig12= 3.81D-02 3.86D-02. 102 vectors produced by pass 2 Test12= 5.15D-14 1.00D-09 XBig12= 9.90D-04 6.09D-03. 102 vectors produced by pass 3 Test12= 5.15D-14 1.00D-09 XBig12= 1.46D-05 6.42D-04. 102 vectors produced by pass 4 Test12= 5.15D-14 1.00D-09 XBig12= 2.83D-07 5.60D-05. 102 vectors produced by pass 5 Test12= 5.15D-14 1.00D-09 XBig12= 2.85D-09 5.81D-06. 102 vectors produced by pass 6 Test12= 5.15D-14 1.00D-09 XBig12= 2.43D-11 4.27D-07. 47 vectors produced by pass 7 Test12= 5.15D-14 1.00D-09 XBig12= 1.97D-13 2.96D-08. 3 vectors produced by pass 8 Test12= 5.15D-14 1.00D-09 XBig12= 1.30D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 764 with 108 vectors. 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-0.0205 -0.0101 0.0307 -2.756 -1.36 4.115 -0.983 -0.485 1.468 -0.919 -0.454 1.373 15 C 13 -0.4337 0.643 0.6312 0.2565 -0.5834 0.7706 0.8638 0.4961 0.0881 -0.0196 0.006 0.0137 -2.635 0.802 1.833 -0.94 0.286 0.654 -0.879 0.268 0.611 16 C 13 -0.531 0.6341 0.5621 0.7487 0.0405 0.6617 0.3969 0.7722 -0.4962 -0.0031 -0.0022 0.0054 -1.674 -1.183 2.857 -0.597 -0.422 1.02 -0.558 -0.395 0.953 17 H 1 -0.4933 0.5423 0.6801 0.3963 0.8361 -0.3793 0.7743 -0.0824 0.6274 -0.0031 -0.0022 0.0053 -1.674 -1.177 2.85 -0.597 -0.42 1.017 -0.558 -0.392 0.951 18 H 1 -0.5634 0.5563 0.6109 0.256 -0.5855 0.7692 0.7856 0.5897 0.1875 -0.0016 0.0 0.0015 -0.837 0.025 0.812 -0.299 0.009 0.29 -0.279 0.008 0.271 19 H 1 -0.1669 0.6331 0.7559 0.7563 0.574 -0.3138 0.6326 -0.5193 0.5746 -0.0115 -0.0071 0.0187 -1.547 -0.958 2.505 -0.552 -0.342 0.894 -0.516 -0.32 0.836 20 C 13 -0.3877 0.8157 0.4294 0.9213 0.3575 0.1526 0.029 -0.4548 0.8901 -0.0025 -0.0018 0.0044 -1.355 -0.969 2.324 -0.483 -0.346 0.829 -0.452 -0.323 0.775 21 H 1 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-0.0065 0.0185 -1.622 -0.866 2.488 -0.579 -0.309 0.888 -0.541 -0.289 0.83 28 C 13 -0.007 0.5721 0.8202 0.8184 0.4746 -0.3241 -0.5747 0.6689 -0.4714 -0.0028 -0.0017 0.0045 -1.474 -0.908 2.382 -0.526 -0.324 0.85 -0.492 -0.303 0.795 29 H 1 -0.4017 0.8672 0.2944 0.8789 0.4554 -0.1422 0.2574 -0.2016 0.945 -0.0026 -0.0018 0.0044 -1.368 -0.957 2.324 -0.488 -0.341 0.829 -0.456 -0.319 0.775 30 H 1 -0.229 0.6635 0.7123 0.9491 0.3147 0.012 0.2162 -0.6788 0.7018 -0.0063 -6.0E-4 0.0069 -3.386 -0.316 3.701 -1.208 -0.113 1.321 -1.129 -0.105 1.235 31 H 1 -0.4261 0.6674 0.6107 0.7096 0.6653 -0.232 0.5612 -0.3345 0.7571 -0.0116 -0.0071 0.0186 -1.556 -0.946 2.503 -0.555 -0.338 0.893 -0.519 -0.316 0.835 32 C 13 -0.1783 0.4333 0.8834 0.9598 0.2744 0.0591 -0.2168 0.8584 -0.4648 -0.0025 -0.0018 0.0044 -1.36 -0.967 2.326 -0.485 -0.345 0.83 -0.453 -0.323 0.776 33 H 1 -0.1517 0.9136 0.3772 0.9834 0.1013 0.1502 -0.099 -0.3937 0.9139 -0.0027 -0.0017 0.0045 -1.448 -0.928 2.376 -0.517 -0.331 0.848 -0.483 -0.309 0.793 34 H 1 -5.70286028e-02 1.25147818e-01 1.29441912e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 6 1 1 1 53 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.000985482 0.000540755 0.000148587 -0.002636289 0.002094049 -0.002824913 0.019561460 -0.009763651 0.013168971 -0.005996540 -0.002783123 0.000018752 0.007240687 0.019158584 -0.015467059 -0.000255176 -0.003489710 0.002649862 -0.000288712 -0.000114607 0.000006396 0.000372628 -0.000525818 0.000601176 -0.000131931 0.000655384 -0.000572803 0.000981477 -0.002136611 -0.002169152 0.006010092 0.002763057 -0.000066382 -0.017760516 0.005490986 -0.017536181 -0.006997464 -0.019492469 0.015193178 0.002533784 -0.001793563 0.003110789 0.000456679 0.002989007 -0.003185691 -0.001083607 -0.000330771 0.000079588 -0.000351641 0.000466826 -0.000666696 0.000087942 -0.000546973 0.000674750 0.000277705 0.000139746 0.000013540 -0.023822728 0.012357485 -0.015507645 -0.001947713 0.000249740 0.014977039 0.001240758 -0.014980247 -0.001558639 0.009158861 -0.000231360 0.001775226 -0.008646924 -0.022816386 0.019130073 -0.004438508 -0.002110789 -0.014309149 -0.007325382 0.012964572 0.002401482 0.006781443 0.005298140 -0.003371449 0.008031055 0.023872877 -0.018102171 0.010402627 -0.010971959 0.000514159 0.000004999 0.003350011 0.014710687 -0.006280876 -0.006474175 0.002223097 0.021233121 -0.006319053 0.021725978 -0.004789066 0.014325521 0.000379892 0.005500903 0.000161513 -0.014071120 -0.008108628 -0.001996988 -0.004094170 0.023872877 0.009166192 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7728 0.7784 0.7759 0.7779 0.7763 0.7755 0.7779 0.7771 0.7761 0.7758 0.7768 0.7768 0.7763 0.7767 0.7766 0.7767 0.7767 0.7766 0.7766 0.7766 0.7766 open 1 1 1 -631.708929677357 -631.708934312561 -0.000004635205 -631.708934457860 -0.000000145298 -631.708934463350 -0.000000005491 -631.708934468869 -0.000000005518 -631.708934469051 -0.000000000183 -631.708934469136 -0.000000000084 -631.708934469150 -0.000000000014 -631.708934469151 -0.000000000001 -631.708934469155 -0.000000000005 -631.708934469155 0.000000000000 -631.708934469 11 0.7766 6.210474455953e+02 -3.519749784673e+03 1.236836773378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294448625 LenY= 4294193095 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. 0.7766 (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 C C C C C C H H H I C C C C C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 127 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.00389 0.02301 0.00377 0.23077 0.00264 0.02270 0.00067 0.00192 0.00185 0.00001 0.23131 0.00298 0.00346 0.02282 0.02297 -0.00390 0.00188 0.00190 0.00067 0.00689 -0.00070 -0.00038 -0.00048 0.00639 -0.00038 -0.00068 -0.00043 0.00674 -0.00038 -0.00070 -0.00046 0.00659 -0.00038 -0.00044 -0.00069 -4.36825 25.86406 4.24034 259.43339 2.97091 25.52161 3.00983 8.57727 8.26149 0.00747 260.03735 3.35102 3.88427 25.65603 25.82130 -4.38478 8.38190 8.49516 3.00876 7.74477 -3.11759 -1.71711 -2.12986 7.17872 -1.69421 -3.03094 -1.90020 7.57838 -1.71360 -3.10814 -2.05395 7.40362 -1.70135 -1.97229 -3.07342 -1.55870 9.22894 1.51306 92.57228 1.06010 9.10674 1.07398 3.06058 2.94790 0.00267 92.78779 1.19573 1.38601 9.15471 9.21368 -1.56460 2.99087 3.03128 1.07360 2.76353 -1.11243 -0.61271 -0.75999 2.56155 -0.60453 -1.08151 -0.67804 2.70415 -0.61145 -1.10906 -0.73290 2.64180 -0.60708 -0.70376 -1.09667 -1.45709 8.62732 1.41443 86.53766 0.99099 8.51309 1.00397 2.86107 2.75574 0.00249 86.73912 1.11778 1.29565 8.55793 8.61306 -1.46261 2.79590 2.83368 1.00361 2.58338 -1.03992 -0.57277 -0.71044 2.39456 -0.56513 -1.01101 -0.63384 2.52787 -0.57159 -1.03676 -0.68512 2.46958 -0.56751 -0.65789 -1.02518 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 0.014108 0.023654 0.004936 0.421786 0.047077 0.027844 0.001172 -0.001020 0.003306 0.000946 0.337815 -0.014165 0.017853 0.017647 0.021812 0.008846 -0.001499 0.002499 0.000423 0.000797 -0.001898 -0.001507 -0.000702 -0.006316 0.000462 -0.001248 -0.002038 -0.006344 0.000085 -0.001299 -0.001518 0.001549 -0.001607 -0.002182 -0.000122 -0.005245 -0.008842 -0.005958 -0.164106 -0.021421 -0.012138 -0.000557 0.001444 -0.002297 0.000077 -0.076553 0.036052 -0.025411 -0.001099 -0.006611 -0.002006 0.002344 -0.002526 0.000066 -0.002419 -0.001243 0.000961 0.002700 0.005846 -0.000453 0.003137 -0.001748 0.003600 -0.001033 -0.002209 0.003151 -0.003891 0.001310 -0.002017 0.001614 -0.008863 -0.014812 0.001022 -0.257681 -0.025656 -0.015706 -0.000614 -0.000424 -0.001009 -0.001023 -0.261263 -0.021887 0.007557 -0.016548 -0.015202 -0.006840 -0.000845 0.000027 -0.000489 0.001622 0.003141 0.000546 -0.001998 0.000469 -0.000010 -0.001889 0.003786 0.002744 0.000948 0.003508 -0.001633 0.002341 0.000297 0.004199 -0.001492 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 0.006969 0.017622 0.024773 0.261035 -0.020797 0.012830 0.000332 0.002495 -0.001668 0.000464 0.330123 0.032876 0.012467 0.021576 0.018577 0.011728 0.002616 -0.000605 0.000971 -0.005348 0.000260 0.000382 -0.002708 0.002071 -0.001524 -0.001359 -0.000136 0.001613 -0.000959 -0.000102 -0.001926 -0.004898 0.000359 0.000010 -0.002221 0.004390 -0.008073 -0.019970 -0.052932 0.025492 -0.002703 -0.000009 -0.001800 0.003258 -0.001471 0.028786 0.006971 0.053773 -0.002098 0.003480 0.009821 -0.001197 0.004093 0.000798 0.010153 0.002282 0.000050 0.001246 0.000712 0.002274 0.001915 0.000849 0.000452 0.002568 0.000737 0.001442 0.010306 0.000269 0.001675 0.001254 -0.016134 0.003591 -0.053403 0.026310 -0.031874 0.005931 -0.001020 -0.003627 -0.001375 0.003220 0.065636 -0.041270 -0.017681 0.006330 0.009041 -0.013528 -0.003407 -0.000917 -0.000634 -0.009986 -0.003137 -0.003375 -0.002821 -0.013862 -0.002398 -0.002994 -0.003230 -0.014285 -0.002215 -0.003527 -0.003076 -0.009683 -0.003323 -0.002510 -0.003650 -0.1996 0.663 0.7215 0.2861 -0.6648 0.69 0.9372 0.3442 -0.057 -0.0249 0.0085 0.0164 -3.342 1.141 2.201 -1.192 0.407 0.785 -1.115 0.381 0.734 1 C 13 0.3628 -0.6424 0.6751 -0.1757 0.6643 0.7265 0.9151 0.3822 -0.1281 -0.0226 -0.0096 0.0321 -3.028 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1223 0.2534 0.2534 0.3786 -105.9677 -110.0670 -114.2997 4.0424 5.0002 -8.7631 4.1438 0.0445 -4.1883 4.0424 5.0002 -8.7631 -427.6636 -1515.9044 36.8105 -101.2859 -464.7506 33.0352 -147.1059 -518.8893 -72.6206 14.7741 -6701.4790 -15899.1721 -1039.9621 -2859.7314 80.9381 -2751.0163 -160.5385 -138.6897 504.6439 -3459.5253 -1349.6746 -2863.0396 195.1196 -110.2580 -1061.9521 0 -631.7089345 0.776632 0. 0.750314 6.318E-9 1.554E-6 3.0807974,0.0330784,-3.1138759,3.0054617,3.717492,-6.5151249 C01 [X(C16H18I1)] -0.0481286 0.099682 0.0996925 0.000000021 -0.000000386 0.000000579 0.000000163 -0.000000336 0.000000396 -0.000000395 -0.000000667 0.000000487 0.000000305 -0.000002065 0.000002730 -0.000000615 -0.000000726 0.000000350 0.000000151 -0.000000644 0.000000214 0.000000266 -0.000000621 0.000000790 0.000000429 -0.000000202 0.000000574 -0.000000060 -0.000000657 0.000000509 -0.000002869 0.000005517 -0.000005922 0.000000882 -0.000001187 0.000001021 -0.000001013 -0.000001131 0.000002933 -0.000000755 0.000000265 -0.000002838 -0.000001752 0.000001496 0.000001192 0.000000783 -0.000000507 -0.000002773 -0.000000190 0.000001081 -0.000000645 -0.000000395 0.000000330 -0.000000608 0.000000224 0.000000869 -0.000000898 -0.000000304 0.000000670 -0.000000849 0.000001301 0.000000295 0.000000591 0.000000771 0.000000105 0.000000151 0.000000457 0.000000452 0.000000522 0.000000474 -0.000000060 0.000000528 0.000000162 0.000000044 0.000001245 -0.000000495 -0.000000790 0.000000505 0.000000099 -0.000000647 0.000000011 0.000000500 -0.000001126 -0.000000781 0.000004162 -0.000001587 0.000003496 -0.000000708 -0.000000870 0.000001110 -0.000000288 0.000000376 0.000000051 0.000000321 0.000003193 0.000001003 0.000002010 -0.000001161 -0.000006323 -0.000002497 0.000000611 -0.000002092 -0.000000266 0.000000474 0.000000241 -0.000000882 -0.000000406 0.000002498 319.0756699999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;20;24;28;32;10;7;8;9;17;18;19;21;22;23;25;26;27;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0I0C0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3664,2.6265,.0344;-2.3704,2.0596,.8194;-1.0469,2.5103,.7428;-.7952,3.5365,-.1606;-1.7551,4.1465,-.9598;-3.0624,3.6585,-.8445;-4.385,2.2648,.1104;-2.6115,1.2564,1.5077;-3.8432,4.1018,-1.4536;1.4256,4.2987,-.3518;3.4377,5.5027,-.1162;3.6331,6.5964,-.9517;4.3384,5.0671,.8488;4.8456,7.2816,-.8061;5.5348,5.7872,.9534;5.7857,6.8814,.1351;5.0428,8.1388,-1.4413;6.2693,5.4792,1.6901;6.7169,7.4268,.2336;.0191,1.8893,1.6077;.4926,2.6411,2.2431;-.4111,1.1166,2.2449;.8055,1.4383,.9981;-1.4451,5.2728,-1.9112;-2.3505,5.5973,-2.424;-1.0217,6.1271,-1.378;-.713,4.9635,-2.6607;4.0792,3.8881,1.7503;4.9179,3.7378,2.43;3.1744,4.0421,2.3427;3.9347,2.9742,1.1696;2.6212,7.0499,-1.9715;2.9852,7.9293,-2.5029;2.4189,6.2623,-2.701;1.6715,7.3003,-1.4934; Gaussian 16 GINC-NODE012 QSB14101 2-iodo-m-xylene plus mXy radical - scan for TS - 17 as ts 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 0 319.0756699999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;20;24;28;32;10;7;8;9;17;18;19;21;22;23;25;26;27;29;30;31;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0I0C0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3664,2.6265,.0344;-2.3704,2.0596,.8194;-1.0469,2.5103,.7428;-.7952,3.5365,-.1606;-1.7551,4.1465,-.9598;-3.0624,3.6585,-.8445;-4.385,2.2648,.1104;-2.6115,1.2564,1.5077;-3.8432,4.1018,-1.4536;1.4256,4.2987,-.3518;3.4377,5.5027,-.1162;3.6331,6.5964,-.9517;4.3384,5.0671,.8488;4.8456,7.2816,-.8061;5.5348,5.7872,.9534;5.7857,6.8814,.1351;5.0428,8.1388,-1.4413;6.2693,5.4792,1.6901;6.7169,7.4268,.2336;.0191,1.8893,1.6077;.4926,2.6411,2.2431;-.4111,1.1166,2.2449;.8055,1.4383,.9981;-1.4451,5.2728,-1.9112;-2.3505,5.5973,-2.424;-1.0217,6.1271,-1.378;-.713,4.9635,-2.6607;4.0792,3.8881,1.7503;4.9179,3.7378,2.43;3.1744,4.0421,2.3427;3.9347,2.9742,1.1696;2.6212,7.0499,-1.9715;2.9852,7.9293,-2.5029;2.4189,6.2623,-2.701;1.6715,7.3003,-1.4934; 2-iodo-m-xylene plus mXy radical - scan for TS - 17 as ts 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 12 12 12 12 12 12 1 1 1 127 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 5 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXy_rad_mXyIabs.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 1 1 1 2 2 3 3 4 4 5 5 6 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 24 24 24 28 28 28 32 32 32 2 6 7 3 8 4 20 5 10 6 24 9 11 12 13 14 32 15 28 16 17 16 18 19 21 22 23 25 26 27 29 30 31 33 34 35 1.3891 1.3892 1.0836 1.4002 1.0849 1.3902 1.5066 1.3901 2.3558 1.4002 1.5066 1.0849 2.3567 1.3901 1.3901 1.4003 1.5066 1.4003 1.5066 1.3892 1.0849 1.3892 1.0849 1.0836 1.0924 1.09 1.0924 1.09 1.0924 1.0925 1.09 1.0924 1.0925 1.09 1.0924 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 21 21 22 5 5 5 25 25 26 13 13 13 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 7 7 3 8 8 4 20 20 5 10 10 6 24 24 5 9 9 11 12 13 13 14 32 32 15 28 28 16 17 17 16 18 18 15 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 120.2483 119.8767 119.8747 121.03 120.0852 118.8846 116.3735 120.3102 123.3162 124.9329 117.5312 117.5358 116.384 123.3036 120.3124 121.0224 120.0793 118.8981 164.1736 117.5108 117.5482 124.9409 116.3748 123.3168 120.3083 116.3751 123.3092 120.3156 121.0274 118.8908 120.0815 121.0251 118.8898 120.0848 120.2479 119.8783 119.8735 110.9096 110.4006 111.0508 108.5965 107.2561 108.5214 110.4066 110.8667 111.0657 108.5934 108.5517 107.2516 110.4042 110.8992 111.0573 108.5848 108.5319 107.2575 110.3978 111.058 110.8942 108.5423 108.5902 107.2529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 2 4 4 4 3 3 10 10 3 5 4 4 24 24 4 4 4 6 6 6 4 4 10 10 13 13 10 10 12 12 11 11 32 32 11 11 11 14 14 14 11 11 28 28 11 11 11 15 15 15 12 12 17 17 13 13 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 20 20 5 5 5 5 10 10 6 6 6 6 24 24 24 24 24 24 11 11 12 12 12 12 13 13 13 13 14 14 14 14 32 32 32 32 32 32 15 15 15 15 28 28 28 28 28 28 16 16 16 16 16 16 16 16 3 8 3 8 5 9 5 9 4 20 4 20 5 10 5 10 21 22 23 21 22 23 6 24 6 24 11 11 1 9 1 9 25 26 27 25 26 27 12 13 14 32 14 32 15 28 15 28 16 17 16 17 33 34 35 33 34 35 16 18 16 18 29 30 31 29 30 31 15 19 15 19 14 19 14 19 -0.0682 179.7671 -179.8572 -0.0218 0.0673 -179.7719 179.8562 0.017 -0.4761 179.6376 179.6866 -0.1997 1.1043 -178.8805 -179.0131 1.0021 -121.3327 -0.9138 119.5034 58.7892 179.2081 -60.3748 -1.1053 178.9425 178.8795 -1.0727 -95.2212 84.7929 0.478 -179.681 -179.5683 0.2727 -179.5223 -59.1314 60.0086 0.5274 120.9183 -119.9418 -87.9765 91.9208 -179.0149 0.8985 1.0962 -178.9904 179.0229 -0.8852 -1.0883 179.0037 -0.4888 179.6929 179.5951 -0.2233 179.5081 -60.0455 59.1091 -0.5818 119.8646 -120.9808 0.4726 -179.6955 -179.6164 0.2155 -179.5574 -59.1576 60.0055 0.538 120.9378 -119.899 -0.0444 -179.8409 179.7718 -0.0247 0.0529 179.8494 -179.777 0.0195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01487 0.00028 0.00152 0.00170 0.00176 0.00233 0.00251 0.01214 0.01289 0.01533 0.01537 0.01760 0.01764 0.01813 0.01936 0.01959 0.01967 0.02004 0.02034 0.02504 0.02511 0.02515 0.02521 0.02828 0.02866 0.02879 0.05620 0.05623 0.05645 0.05650 0.05708 0.05717 0.05749 0.05783 0.07080 0.10973 0.10991 0.11939 0.11958 0.12062 0.12071 0.12209 0.12231 0.12295 0.12332 0.13152 0.13327 0.14408 0.14422 0.14487 0.14498 0.15000 0.15254 0.15951 0.16002 0.17153 0.18599 0.18782 0.18802 0.19121 0.19256 0.22664 0.22733 0.23000 0.23347 0.31827 0.31882 0.32079 0.32198 0.32772 0.33197 0.34034 0.34044 0.34053 0.34055 0.34659 0.34678 0.34988 0.35132 0.35157 0.35167 0.35176 0.35415 0.36099 0.36127 0.36159 0.36178 0.36438 0.36497 0.44057 0.44194 0.44311 0.44383 0.47159 0.47173 0.49153 0.49450 0.51517 0.51670 R9 R13 A10 A22 A7 1 0.70257 -0.69682 0.05713 -0.05584 -0.02976 A13 A23 A11 A26 A20 Angle between quadratic step and forces= 84.65 degrees. 1 2 0.00055147 0.00000044 0.00000006 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 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 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 2.62509 2.62518 2.04768 2.64609 2.05022 2.62702 2.84707 2.62682 4.45175 2.64601 2.84700 2.05022 4.45346 2.62684 2.62689 2.64613 2.84709 2.64619 2.84711 2.62518 2.05021 2.62518 2.05024 2.04768 2.06429 2.05977 2.06442 2.05977 2.06430 2.06444 2.05976 2.06428 2.06444 2.05979 2.06439 2.06433 2.09873 2.09224 2.09221 2.11237 2.09588 2.07493 2.03110 2.09981 2.15227 2.18049 2.05131 2.05139 2.03128 2.15205 2.09985 2.11224 2.09578 2.07516 2.86537 2.05095 2.05160 2.18063 2.03112 2.15228 2.09978 2.03113 2.15215 2.09990 2.11233 2.07504 2.09582 2.11229 2.07502 2.09588 2.09872 2.09227 2.09219 1.93574 1.92685 1.93820 1.89537 1.87197 1.89406 1.92696 1.93499 1.93846 1.89531 1.89459 1.87189 1.92692 1.93556 1.93832 1.89516 1.89424 1.87200 1.92680 1.93833 1.93547 1.89442 1.89526 1.87192 -0.00119 3.13753 -3.13910 -0.00038 0.00117 -3.13761 3.13908 0.00030 -0.00831 3.13527 3.13612 -0.00349 0.01927 -3.12205 -3.12437 0.01749 -2.11765 -0.01595 2.08573 1.02606 3.12777 -1.05374 -0.01929 3.12314 3.12204 -0.01872 -1.66192 1.47991 0.00834 -3.13602 -3.13406 0.00476 -3.13325 -1.03204 1.04735 0.00920 2.11042 -2.09338 -1.53548 1.60432 -3.12440 0.01568 0.01913 -3.12397 3.12454 -0.01545 -0.01899 3.12420 -0.00853 3.13623 3.13453 -0.00390 3.13301 -1.04799 1.03165 -0.01015 2.09203 -2.11151 0.00825 -3.13628 -3.13490 0.00376 -3.13387 -1.03250 1.04729 0.00939 2.11076 -2.09263 -0.00077 -3.13882 3.13761 -0.00043 0.00092 3.13896 -3.13770 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -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 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-0.00003 -0.00004 -0.00004 -0.00007 -0.00003 -0.00003 -0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 2.62509 2.62518 2.04768 2.64609 2.05022 2.62701 2.84707 2.62682 4.45175 2.64601 2.84700 2.05022 4.45346 2.62685 2.62689 2.64613 2.84710 2.64619 2.84712 2.62518 2.05021 2.62518 2.05024 2.04768 2.06429 2.05977 2.06442 2.05977 2.06430 2.06445 2.05976 2.06429 2.06443 2.05979 2.06439 2.06434 2.09873 2.09224 2.09221 2.11237 2.09588 2.07493 2.03110 2.09982 2.15226 2.18050 2.05133 2.05136 2.03128 2.15205 2.09985 2.11224 2.09578 2.07516 2.86539 2.05090 2.05165 2.18063 2.03113 2.15228 2.09977 2.03112 2.15216 2.09990 2.11233 2.07504 2.09582 2.11229 2.07502 2.09587 2.09872 2.09227 2.09219 1.93574 1.92685 1.93820 1.89537 1.87197 1.89406 1.92696 1.93500 1.93846 1.89532 1.89458 1.87189 1.92694 1.93554 1.93831 1.89516 1.89425 1.87199 1.92683 1.93833 1.93544 1.89442 1.89526 1.87192 -0.00119 3.13753 -3.13910 -0.00038 0.00118 -3.13761 3.13908 0.00030 -0.00831 3.13526 3.13612 -0.00349 0.01928 -3.12203 -3.12436 0.01752 -2.11774 -0.01603 2.08565 1.02598 3.12769 -1.05382 -0.01929 3.12315 3.12201 -0.01873 -1.65985 1.48201 0.00834 -3.13603 -3.13408 0.00474 -3.13308 -1.03186 1.04753 0.00939 2.11062 -2.09318 -1.53747 1.60234 -3.12441 0.01565 0.01912 -3.12400 3.12449 -0.01554 -0.01903 3.12412 -0.00848 3.13625 3.13459 -0.00386 3.13290 -1.04809 1.03154 -0.01028 2.09192 -2.11164 0.00831 -3.13625 -3.13480 0.00383 -3.13387 -1.03249 1.04727 0.00935 2.11072 -2.09270 -0.00081 -3.13885 3.13761 -0.00043 0.00090 3.13894 -3.13769 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001516 0.000552 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.652273e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 24 24 24 28 28 28 32 32 32 2 6 7 3 8 4 20 5 10 6 24 9 11 12 13 14 32 15 28 16 17 16 18 19 21 22 23 25 26 27 29 30 31 33 34 35 1.3891 1.3892 1.0836 1.4002 1.0849 1.3902 1.5066 1.3901 2.3558 1.4002 1.5066 1.0849 2.3567 1.3901 1.3901 1.4003 1.5066 1.4003 1.5066 1.3892 1.0849 1.3892 1.0849 1.0836 1.0924 1.09 1.0924 1.09 1.0924 1.0925 1.09 1.0924 1.0925 1.09 1.0924 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 21 21 22 5 5 5 25 25 26 13 13 13 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 7 7 3 8 8 4 20 20 5 10 10 6 24 24 5 9 9 11 12 13 13 14 32 32 15 28 28 16 17 17 16 18 18 15 19 19 21 22 23 22 23 23 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 120.2483 119.8767 119.8747 121.03 120.0852 118.8846 116.3735 120.3102 123.3162 124.9329 117.5312 117.5358 116.384 123.3036 120.3124 121.0224 120.0793 118.8981 164.1736 117.5108 117.5482 124.9409 116.3748 123.3168 120.3083 116.3751 123.3092 120.3156 121.0274 118.8908 120.0815 121.0251 118.8898 120.0848 120.2479 119.8783 119.8735 110.9096 110.4006 111.0508 108.5965 107.2561 108.5214 110.4066 110.8667 111.0657 108.5934 108.5517 107.2516 110.4042 110.8992 111.0573 108.5848 108.5319 107.2575 110.3978 111.058 110.8942 108.5423 108.5902 107.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 2 4 4 4 3 3 10 10 3 5 4 4 24 24 4 4 4 6 6 6 4 4 10 10 13 13 10 10 12 12 11 11 32 32 11 11 11 14 14 14 11 11 28 28 11 11 11 15 15 15 12 12 17 17 13 13 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 20 20 5 5 5 5 10 10 6 6 6 6 24 24 24 24 24 24 11 11 12 12 12 12 13 13 13 13 14 14 14 14 32 32 32 32 32 32 15 15 15 15 28 28 28 28 28 28 16 16 16 16 16 16 16 3 8 3 8 5 9 5 9 4 20 4 20 5 10 5 10 21 22 23 21 22 23 6 24 6 24 11 11 1 9 1 9 25 26 27 25 26 27 12 13 14 32 14 32 15 28 15 28 16 17 16 17 33 34 35 33 34 35 16 18 16 18 29 30 31 29 30 31 15 19 15 19 14 19 14 -0.0682 179.7671 -179.8572 -0.0218 0.0673 -179.7719 179.8562 0.017 -0.4761 179.6376 179.6866 -0.1997 1.1043 -178.8805 -179.0131 1.0021 -121.3327 -0.9138 119.5034 58.7892 179.2081 -60.3748 -1.1053 178.9425 178.8795 -1.0727 -95.2212 84.7929 0.478 -179.681 -179.5683 0.2727 -179.5223 -59.1314 60.0086 0.5274 120.9183 -119.9418 -87.9765 91.9208 -179.0149 0.8985 1.0962 -178.9904 179.0229 -0.8852 -1.0883 179.0037 -0.4888 179.6929 179.5951 -0.2233 179.5081 -60.0455 59.1091 -0.5818 119.8646 -120.9808 0.4726 -179.6955 -179.6164 0.2155 -179.5574 -59.1576 60.0055 0.538 120.9378 -119.899 -0.0444 -179.8409 179.7718 -0.0247 0.0529 179.8494 -179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.389136 0.000000 2.428123 1.400248 0.000000 2.734441 2.371211 1.390157 0.000000 2.428037 2.810588 2.465323 1.390051 0.000000 1.389183 2.409099 2.810744 2.371221 1.400208 0.000000 1.083586 2.145575 3.406395 3.818026 3.406316 2.145595 0.000000 2.148899 1.084929 2.146026 3.358703 3.895511 3.392068 2.472770 0.000000 2.148879 3.392022 3.895668 3.358762 2.146136 1.084930 2.472687 4.287451 0.000000 5.090085 4.560124 3.241861 2.355763 3.241852 4.560135 6.173642 5.386243 5.386339 0.000000 7.388645 6.816508 5.459325 4.667561 5.432900 6.795847 8.469437 7.567163 7.534116 2.356671 0.000000 8.107185 7.730558 6.439720 5.440535 5.919039 7.312544 9.175079 8.576711 7.897498 3.242311 1.390064 0.000000 8.123081 7.352134 5.962351 5.451243 6.422578 7.721641 9.192208 7.953432 8.554026 3.242914 1.390089 2.465363 0.000000 9.477029 9.054401 7.738591 6.801601 7.309013 8.698584 10.545775 9.862337 9.275005 4.560772 2.371170 1.400273 2.810717 0.000000 9.490334 8.740991 7.355320 6.809994 7.713279 9.037464 10.560350 9.337988 9.827537 4.561228 2.371222 2.810749 1.400305 2.409143 0.000000 10.093391 9.499497 8.133903 7.388178 8.095835 9.467658 11.169529 10.199941 10.147229 5.091010 2.734424 2.428157 2.428158 1.389187 1.389188 0.000000 10.162590 9.850001 8.575209 7.543480 7.898195 9.280301 11.215881 10.707591 9.760053 5.386784 3.358685 2.146111 3.895635 1.084924 3.392079 2.148901 0.000000 10.184636 9.332538 7.952244 7.556920 8.555064 9.839723 11.240235 9.835378 10.679060 5.387447 3.358743 3.895682 2.146142 3.392116 1.084940 2.148950 4.287520 0.000000 11.169394 10.570148 9.203624 8.468862 9.162894 10.535503 12.243924 11.256816 11.198975 6.174573 3.818007 3.406445 3.406424 2.145636 2.145586 1.083584 2.472782 2.472767 0.000000 3.805309 2.521889 1.506604 2.550126 3.851603 4.317255 4.666780 2.707488 5.402150 3.409278 5.264611 6.462878 5.415817 7.628828 6.785666 7.768165 8.578479 7.208330 8.798442 0.000000 4.446433 3.249903 2.153573 2.870188 4.192512 4.817300 5.336785 3.477633 5.881995 3.217393 4.735933 5.976102 4.756004 7.055528 6.081521 7.102183 8.031393 6.459949 8.104446 1.092375 0.000000 3.987510 2.600041 2.145408 3.433607 4.610518 4.799468 4.654734 2.324849 5.862508 4.499085 6.294927 7.523407 6.333466 8.657268 7.670448 8.722644 9.625139 7.997975 9.729899 1.089981 1.772217 0.000000 4.443612 3.241026 2.155381 2.882231 4.210046 4.825458 5.330349 3.459574 5.891932 3.223130 4.968889 6.197027 5.066737 7.329510 6.425058 7.427990 8.294672 6.830896 8.449302 1.092441 1.759179 1.771436 0.000000 3.805247 4.317058 3.851476 2.549852 1.506569 2.521851 4.666753 5.401952 2.707711 3.409011 5.207355 5.334864 6.411609 6.695453 7.562331 7.685008 7.108251 8.516066 8.709596 5.096515 5.285691 5.967925 5.313437 0.000000 3.987623 4.799470 4.610594 3.433469 2.145454 2.600098 4.654885 5.862550 2.325141 4.498812 6.232062 6.242609 7.465538 7.565635 8.580258 8.625341 7.879497 9.552011 9.624322 5.968119 6.213201 6.755447 6.242450 1.089984 0.000000 4.443741 4.815800 4.192800 2.871334 2.153013 3.247051 5.333396 5.880359 3.473999 3.222597 4.676329 4.697775 5.900225 6.007065 6.966901 7.014193 6.389741 7.936679 8.010695 5.287373 5.249500 6.213118 5.564976 1.092382 1.772191 0.000000 4.445888 4.826037 4.208775 2.879884 2.155547 3.243684 5.333487 5.892586 3.463782 3.216615 4.898345 4.947343 6.151786 6.301693 7.264661 7.329979 6.685723 8.243068 8.345545 5.310923 5.558271 6.241358 5.302807 1.092457 1.771788 1.759147 0.000000 7.744231 6.768079 5.402746 5.247392 6.438196 7.601843 8.773093 7.193753 8.548347 3.410144 2.550001 3.851577 1.506624 4.317248 2.522022 3.805426 5.402137 2.707764 4.666918 4.527704 3.828996 5.299810 4.157447 6.770630 7.854114 6.388881 6.601426 0.000000 8.695082 7.650481 6.319174 6.276297 7.495811 8.626375 9.700264 7.981252 9.590180 4.499943 3.433561 4.610659 2.145467 4.799624 2.600226 3.987761 5.862692 2.325165 4.655012 5.300183 4.563007 5.941624 4.924420 7.854300 8.935840 7.449043 7.689290 1.089978 0.000000 7.079130 6.082346 4.767039 4.720154 5.934406 7.014461 8.079990 6.475625 7.978791 3.222502 2.872161 4.193807 2.153459 4.816922 3.247668 4.444626 5.881549 3.474193 5.334217 3.889820 3.027275 4.628521 3.768175 6.399177 7.460848 5.983090 6.402727 1.092372 1.772082 0.000000 7.397045 6.380700 5.021297 4.945493 6.187290 7.313305 8.416833 6.776284 8.285401 3.219411 2.879899 4.208469 2.155488 4.825655 3.243506 4.445566 5.892152 3.463611 5.333129 4.086703 3.620970 4.846911 3.490021 6.611884 7.700552 6.402849 6.342699 1.092454 1.771560 1.759203 0.000000 7.709879 7.590034 6.436675 5.224548 5.348389 6.713837 8.736105 8.547022 7.123773 3.409159 2.550062 1.506615 3.851634 2.521896 4.317267 3.805348 2.707588 5.402172 4.666843 6.798110 6.460019 7.885253 6.603481 4.438050 5.199315 3.804509 3.993125 5.096598 5.968174 5.288297 5.310733 0.000000 8.654515 8.612380 7.493844 6.250986 6.257857 7.587079 9.655903 9.588310 7.897964 4.498975 3.433536 2.145393 4.610579 2.599945 4.799456 3.987481 2.324808 5.862530 4.654723 7.885205 7.530092 8.971542 7.690313 5.199447 5.823613 4.535223 4.743157 5.968073 6.755572 6.214992 6.240337 1.089995 0.000000 7.360148 7.279640 6.160279 4.920819 4.993051 6.345989 8.377234 8.250897 6.740773 3.218853 2.880242 2.155472 4.208806 3.243187 4.825845 4.445452 3.463065 5.892374 5.332949 6.591438 6.423984 7.677785 6.289444 4.066136 4.823566 3.688672 3.390800 5.311062 6.240602 5.562273 5.300046 1.092430 1.771670 0.000000 7.039829 7.010761 5.944273 4.693354 4.687489 6.007809 8.038047 7.992486 6.375245 3.220804 2.871890 2.153408 4.193573 3.247767 4.816795 4.444622 3.474449 5.881423 5.334295 6.451868 6.087644 7.519978 6.428131 3.741406 4.465731 2.939847 3.536830 5.287922 6.214858 5.252679 5.561422 1.092397 1.772176 1.759153 0.000000 0.8406280 0.1963854 0.1619177 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -631.708934469155 -631.708934469 1 0.7766 6.210474457401e+02 -3.519749784298e+03 1.236836772859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294448625 LenY= 4294193095 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. 0.7766 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10900 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= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.14D-14 1.00D-09 XBig12= 4.59D+02 8.86D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.14D-14 1.00D-09 XBig12= 2.59D+01 4.95D-01. 105 vectors produced by pass 2 Test12= 5.14D-14 1.00D-09 XBig12= 5.29D-01 1.14D-01. 105 vectors produced by pass 3 Test12= 5.14D-14 1.00D-09 XBig12= 5.77D-03 1.52D-02. 105 vectors produced by pass 4 Test12= 5.14D-14 1.00D-09 XBig12= 5.76D-05 9.64D-04. 105 vectors produced by pass 5 Test12= 5.14D-14 1.00D-09 XBig12= 5.48D-07 9.63D-05. 103 vectors produced by pass 6 Test12= 5.14D-14 1.00D-09 XBig12= 4.45D-09 5.17D-06. 47 vectors produced by pass 7 Test12= 5.14D-14 1.00D-09 XBig12= 2.88D-11 3.61D-07. 6 vectors produced by pass 8 Test12= 5.14D-14 1.00D-09 XBig12= 1.62D-13 2.88D-08. 3 vectors produced by pass 9 Test12= 5.14D-14 1.00D-09 XBig12= 1.16D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 789 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.046 79.813 251.776 26.091 -51.999 215.222 360.454 59.132 262.948 24.779 -50.359 235.955 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 C C C C C C H H H I C C C C C C H H H C H H H C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 127 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 -0.00389 0.02301 0.00377 0.23077 0.00264 0.02270 0.00067 0.00192 0.00185 0.00001 0.23131 0.00298 0.00346 0.02282 0.02297 -0.00390 0.00188 0.00190 0.00067 0.00689 -0.00070 -0.00038 -0.00048 0.00639 -0.00038 -0.00068 -0.00043 0.00674 -0.00038 -0.00070 -0.00046 0.00659 -0.00038 -0.00044 -0.00069 -4.36828 25.86410 4.24031 259.43344 2.97087 25.52164 3.00985 8.57726 8.26147 0.00747 260.03735 3.35100 3.88426 25.65605 25.82132 -4.38480 8.38189 8.49515 3.00876 7.74477 -3.11760 -1.71711 -2.12987 7.17873 -1.69421 -3.03095 -1.90021 7.57838 -1.71360 -3.10815 -2.05395 7.40363 -1.70135 -1.97230 -3.07343 -1.55871 9.22895 1.51305 92.57230 1.06008 9.10676 1.07399 3.06058 2.94790 0.00267 92.78779 1.19572 1.38600 9.15471 9.21369 -1.56461 2.99087 3.03128 1.07360 2.76353 -1.11244 -0.61271 -0.75999 2.56155 -0.60454 -1.08152 -0.67804 2.70416 -0.61145 -1.10906 -0.73290 2.64180 -0.60708 -0.70377 -1.09668 -1.45710 8.62733 1.41441 86.53768 0.99098 8.51310 1.00398 2.86107 2.75573 0.00249 86.73912 1.11777 1.29565 8.55794 8.61306 -1.46261 2.79590 2.83368 1.00362 2.58338 -1.03992 -0.57277 -0.71045 2.39457 -0.56513 -1.01101 -0.63384 2.52788 -0.57159 -1.03677 -0.68513 2.46958 -0.56751 -0.65789 -1.02519 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 0.014108 0.023654 0.004936 0.421786 0.047077 0.027844 0.001172 -0.001020 0.003306 0.000946 0.337815 -0.014165 0.017853 0.017647 0.021812 0.008846 -0.001499 0.002499 0.000423 0.000797 -0.001898 -0.001507 -0.000702 -0.006316 0.000462 -0.001248 -0.002038 -0.006344 0.000085 -0.001299 -0.001518 0.001549 -0.001607 -0.002182 -0.000122 -0.005245 -0.008842 -0.005958 -0.164106 -0.021421 -0.012138 -0.000557 0.001444 -0.002297 0.000077 -0.076553 0.036052 -0.025411 -0.001099 -0.006611 -0.002006 0.002344 -0.002526 0.000066 -0.002419 -0.001243 0.000961 0.002700 0.005846 -0.000453 0.003137 -0.001748 0.003600 -0.001033 -0.002209 0.003151 -0.003891 0.001310 -0.002017 0.001614 -0.008863 -0.014812 0.001022 -0.257681 -0.025656 -0.015706 -0.000614 -0.000424 -0.001009 -0.001023 -0.261262 -0.021887 0.007557 -0.016548 -0.015202 -0.006840 -0.000845 0.000027 -0.000489 0.001622 0.003141 0.000546 -0.001998 0.000469 -0.000010 -0.001889 0.003786 0.002744 0.000948 0.003508 -0.001633 0.002341 0.000297 0.004199 -0.001492 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 0.006969 0.017622 0.024773 0.261035 -0.020797 0.012830 0.000332 0.002495 -0.001668 0.000464 0.330123 0.032876 0.012467 0.021576 0.018577 0.011728 0.002616 -0.000605 0.000971 -0.005348 0.000260 0.000382 -0.002708 0.002071 -0.001524 -0.001359 -0.000136 0.001613 -0.000959 -0.000102 -0.001926 -0.004898 0.000359 0.000010 -0.002221 0.004390 -0.008074 -0.019970 -0.052932 0.025492 -0.002703 -0.000009 -0.001800 0.003258 -0.001471 0.028786 0.006971 0.053773 -0.002098 0.003480 0.009821 -0.001197 0.004093 0.000798 0.010153 0.002282 0.000050 0.001246 0.000712 0.002274 0.001915 0.000849 0.000452 0.002568 0.000737 0.001442 0.010306 0.000269 0.001675 0.001254 -0.016134 0.003591 -0.053403 0.026310 -0.031874 0.005931 -0.001020 -0.003627 -0.001375 0.003220 0.065636 -0.041270 -0.017681 0.006330 0.009041 -0.013528 -0.003407 -0.000917 -0.000634 -0.009986 -0.003137 -0.003375 -0.002821 -0.013862 -0.002398 -0.002994 -0.003230 -0.014285 -0.002215 -0.003527 -0.003076 -0.009683 -0.003323 -0.002510 -0.003650 -0.1996 0.663 0.7215 0.2861 -0.6648 0.69 0.9372 0.3442 -0.057 -0.0249 0.0085 0.0164 -3.342 1.141 2.201 -1.192 0.407 0.785 -1.115 0.381 0.734 1 C 13 0.3628 -0.6424 0.6751 -0.1757 0.6643 0.7265 0.9151 0.3822 -0.1281 -0.0226 -0.0096 0.0321 -3.028 -1.285 4.313 -1.081 -0.459 1.539 -1.01 -0.429 1.439 2 C 13 -0.0847 0.7439 0.6629 0.8874 -0.2462 0.3897 -0.4532 -0.6212 0.6393 -0.0564 -0.0107 0.0671 -7.563 -1.437 9.0 -2.699 -0.513 3.211 -2.523 -0.479 3.002 3 C 13 0.2885 -0.6632 0.6907 -0.2096 0.6601 0.7214 0.9343 0.3528 -0.0514 -0.3051 -0.2182 0.5233 -40.935 -29.284 70.219 -14.607 -10.449 25.056 -13.654 -9.768 23.423 4 C 13 -0.051 0.6632 0.7467 0.4923 0.6672 -0.559 0.869 -0.3391 0.3605 -0.0557 -0.0101 0.0658 -7.475 -1.35 8.825 -2.667 -0.482 3.149 -2.494 -0.45 2.944 5 C 13 0.2119 -0.6798 0.7021 -0.1822 0.6784 0.7118 0.9601 0.2788 -0.0199 -0.0223 -0.0094 0.0316 -2.988 -1.256 4.244 -1.066 -0.448 1.514 -0.997 -0.419 1.416 6 C 13 -0.081 0.7017 0.7078 0.281 -0.6653 0.6917 0.9563 0.2549 -0.1433 -0.0016 4.0E-4 0.0013 -0.867 0.194 0.673 -0.309 0.069 0.24 -0.289 0.065 0.224 7 H 1 -0.109 0.6437 0.7575 0.902 -0.2561 0.3475 0.4177 0.7212 -0.5527 -0.0032 -0.0024 0.0057 -1.732 -1.292 3.025 -0.618 -0.461 1.079 -0.578 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