Gaussian 16 GINC-NODE045 QSB14101 m-xylyl 2-radical attack benzene ES64L-G16RevC.01 23-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=403.15 168.14979999999997 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.982,.9284,3.8169;-.9221,.3839,4.5469;.2758,.0672,3.9001;.4275,.3151,2.546;-.6044,.9516,1.8196;-1.8431,1.1792,2.462;-2.9236,1.1403,4.3101;-1.0369,.1851,5.6056;1.0851,-.3899,4.4579;-2.6691,1.5919,1.8949;1.3532,.06,2.0439;.1692,3.0239,1.7067;.2523,3.6713,.493;.6993,4.997,.4935;1.0391,5.619,1.6921;.9372,4.9287,2.9;.4939,3.6048,2.9137;.7806,5.5395,-.4422;1.3844,6.646,1.6865;1.2027,5.4205,3.8294;-.5576,.968,.7363;-.129,2.9741,-.8262;-1.156,2.6762,-.7883;.0162,3.6508,-1.6422;.4879,2.1108,-.9646;.3701,2.8155,4.2302;-.6453,2.5069,4.3669;1.0025,1.9534,4.19;.6669,3.4378,5.0484; g16 Output=mXy_rad_PhHatt_d.log nprocshared=12 mem=48GB chk=mXy_rad_PhHatt_d #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-xylyl 2-radical attack benzene 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 27 3 8 27 4 9 28 5 11 6 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.3974 1.3849 1.0839 2.1402 1.3977 1.0833 2.1485 1.3849 1.0839 2.042 1.4134 1.0836 1.4138 1.0844 1.0836 1.3781 1.3784 1.3991 1.54 1.3925 1.0846 1.3949 1.0835 1.3962 1.0845 1.54 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 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 2 2 6 6 7 1 1 3 3 8 2 2 2 4 4 9 3 3 5 4 4 6 1 1 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 2 3 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 27 27 28 6 7 7 27 27 3 8 8 27 27 4 9 28 9 28 28 5 11 11 6 21 21 5 10 10 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 26 26 26 120.3674 119.8335 119.791 93.1643 106.3487 119.7794 120.106 120.0975 94.2843 106.0702 120.3781 119.8245 91.7221 119.7897 86.2476 92.9139 120.2125 120.2971 119.4425 118.593 119.259 119.2947 120.2165 120.3013 119.4289 123.9885 117.652 121.7884 120.5596 120.1 119.8386 120.0615 120.433 119.7777 119.7894 120.0615 119.9879 119.9506 117.7646 120.9074 121.328 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 140.5804 114.7029 122.6313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 2 2 7 7 27 27 6 7 1 1 1 8 8 8 27 27 27 3 8 2 2 9 9 28 28 2 4 9 3 3 11 11 4 4 21 21 17 17 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 17 17 28 28 29 29 17 27 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 3 3 3 3 3 27 27 4 4 4 4 4 4 28 28 28 5 5 5 5 6 6 6 6 13 13 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 3 8 3 8 5 10 5 10 5 10 26 26 4 9 28 4 9 28 4 9 28 26 26 5 11 5 11 5 11 26 26 26 6 21 6 21 1 10 1 10 14 22 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 1 2 1 2 1 2 3 3 3 -1.2193 -179.7146 177.7502 -0.7451 -3.31 179.3614 177.72 0.3914 66.8351 -110.4935 -60.2079 177.463 1.3055 -177.6844 87.965 179.8009 0.811 -93.5396 -68.8363 112.1738 17.8232 -22.2801 100.7384 3.1399 -179.3897 -177.8698 -0.3994 -86.6575 90.8129 -30.843 89.4916 -150.8261 -7.5296 -168.2847 174.9784 14.2234 7.6156 -175.0325 168.3636 -14.2845 0.2626 -179.7654 -0.1977 179.8065 -0.1527 179.85 179.8749 -0.1224 60.4314 -179.5686 -59.5686 -119.5973 0.4027 120.4027 -0.0078 -179.9797 179.9895 0.0175 0.0748 -179.934 -179.9532 0.0379 0.0223 -179.9818 -179.9688 0.027 -60.0 60.0 180.0 120.0043 -119.9957 0.0043 85.3102 121.6237 -34.6897 1.6237 -154.6898 -118.3763 -104.6592 15.3408 135.3408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.44510 0.00033 0.00071 0.00195 0.00392 0.00492 0.00806 0.01299 0.01426 0.01453 0.01593 0.01705 0.01772 0.01840 0.01926 0.02075 0.02096 0.02148 0.02288 0.02504 0.02720 0.02852 0.02866 0.03222 0.03719 0.04351 0.04864 0.05682 0.05815 0.06147 0.07252 0.07817 0.08661 0.09348 0.10242 0.10874 0.11733 0.11837 0.11880 0.12014 0.12327 0.14027 0.14537 0.14560 0.16193 0.17379 0.18161 0.18258 0.18727 0.19543 0.20264 0.25209 0.26699 0.27239 0.28364 0.29837 0.31561 0.35640 0.35947 0.36115 0.36199 0.36253 0.36347 0.36399 0.36419 0.36516 0.36588 0.37510 0.38780 0.38975 0.38991 0.39423 0.41418 0.42576 0.43616 0.44664 0.47011 0.48621 0.50493 0.51499 0.63290 2.396632059e-10 0.00000000e+00 Linear search 1 2 0.00026195 0.00000011 0.00000008 0.00000004 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 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 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 2.64560 2.61345 2.04844 5.25595 2.63840 2.04711 5.14309 2.61711 2.04886 5.53618 2.67792 2.04840 2.68226 2.04321 2.04917 2.62513 2.62047 2.64719 2.85567 2.62709 2.05138 2.62579 2.04798 2.64873 2.05162 2.84703 2.06400 2.06013 2.06629 2.06078 2.06428 2.06130 2.10235 2.09062 2.08987 1.46510 2.00905 2.08932 2.09577 2.09786 1.41802 1.96411 2.10206 2.09083 1.81157 2.09018 1.29360 1.61967 2.10416 2.09817 2.08084 2.06143 2.05278 2.07801 2.10242 2.09793 2.08263 2.17482 2.03736 2.15757 2.08824 2.10956 2.07903 2.09458 2.09673 2.09264 2.09373 2.11174 2.09465 2.07673 2.03574 2.15090 2.09651 1.94702 1.92335 1.94554 1.88455 1.88214 1.87868 1.93821 1.93862 1.92382 1.87257 1.89945 1.88955 2.56473 2.38582 1.81332 -0.00463 -3.12298 3.10871 -0.00964 -0.05897 3.10511 3.11086 -0.00825 1.09462 -2.02450 -0.60943 -2.70522 0.01774 -3.10755 1.40495 3.13606 0.01077 -1.75992 -1.20908 1.94882 0.17813 -0.07261 2.00697 0.03296 -3.11324 -3.12494 0.01206 -1.65849 1.47850 -0.53659 1.52636 -2.65926 -0.09396 -2.78674 3.05219 0.35941 0.10692 -3.05696 2.79308 -0.37079 0.02821 -3.10731 -0.03090 3.10278 -0.00563 -3.13979 3.13015 -0.00400 0.88723 2.98040 -1.21795 -2.24813 -0.15497 1.92987 -0.01214 -3.13933 3.12195 -0.00524 0.00927 -3.12075 3.13645 0.00643 0.01116 -3.12279 3.14130 0.00735 -0.78417 1.29828 -2.89061 2.34925 -1.85148 0.24281 0.94573 1.74504 -1.17583 -0.37653 3.06651 -2.41737 -1.72639 0.39492 2.44225 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 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 0.00028 0.00002 -0.00001 -0.00001 -0.00030 -0.00002 -0.00002 0.00002 0.00024 0.00000 -0.00010 -0.00015 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00034 0.00069 -0.00047 0.00002 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00035 -0.00035 0.00111 0.00104 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00005 -0.00015 -0.00017 -0.00014 0.00033 0.00020 0.00000 -0.00002 0.00002 0.00000 -0.00022 -0.00024 0.00029 0.00021 0.00027 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 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-0.00001 0.00004 0.00002 0.00005 -0.00015 -0.00017 -0.00014 0.00033 0.00020 0.00000 -0.00002 0.00002 0.00000 -0.00022 -0.00024 0.00029 0.00021 0.00027 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 0.00002 0.00039 0.00032 0.00033 0.00037 0.00030 0.00031 -0.00101 -0.00023 -0.00099 -0.00021 -0.00096 -0.00018 -0.00022 -0.00022 -0.00023 2.64560 2.61345 2.04843 5.25622 2.63842 2.04711 5.14257 2.61711 2.04886 5.53688 2.67792 2.04839 2.68226 2.04321 2.04917 2.62513 2.62047 2.64719 2.85567 2.62710 2.05138 2.62579 2.04798 2.64873 2.05162 2.84701 2.06400 2.06013 2.06629 2.06077 2.06427 2.06130 2.10234 2.09062 2.08988 1.46513 2.00933 2.08934 2.09576 2.09785 1.41773 1.96409 2.10205 2.09084 1.81180 2.09018 1.29350 1.61952 2.10416 2.09818 2.08084 2.06144 2.05277 2.07801 2.10241 2.09793 2.08263 2.17482 2.03735 2.15757 2.08824 2.10956 2.07903 2.09458 2.09673 2.09263 2.09373 2.11174 2.09466 2.07674 2.03575 2.15090 2.09651 1.94702 1.92335 1.94554 1.88456 1.88214 1.87868 1.93824 1.93862 1.92383 1.87250 1.89947 1.88955 2.56507 2.38651 1.81284 -0.00461 -3.12301 3.10872 -0.00968 -0.05899 3.10509 3.11086 -0.00826 1.09427 -2.02485 -0.60832 -2.70417 0.01773 -3.10758 1.40495 3.13610 0.01079 -1.75987 -1.20923 1.94865 0.17798 -0.07228 2.00717 0.03296 -3.11325 -3.12491 0.01206 -1.65871 1.47826 -0.53630 1.52657 -2.65899 -0.09397 -2.78676 3.05220 0.35940 0.10693 -3.05695 2.79311 -0.37076 0.02822 -3.10730 -0.03091 3.10275 -0.00563 -3.13978 3.13015 -0.00401 0.88733 2.98050 -1.21785 -2.24802 -0.15485 1.92998 -0.01215 -3.13932 3.12194 -0.00524 0.00927 -3.12074 3.13644 0.00643 0.01117 -3.12276 3.14129 0.00737 -0.78378 1.29861 -2.89028 2.34962 -1.85118 0.24312 0.94472 1.74481 -1.17682 -0.37674 3.06554 -2.41756 -1.72661 0.39470 2.44201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001009 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.289087e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 27 3 8 27 4 9 28 5 11 6 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4 1.383 1.084 2.7813 1.3962 1.0833 2.7216 1.3849 1.0842 2.9296 1.4171 1.084 1.4194 1.0812 1.0844 1.3892 1.3867 1.4008 1.5112 1.3902 1.0855 1.3895 1.0837 1.4016 1.0857 1.5066 1.0922 1.0902 1.0934 1.0905 1.0924 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 6 7 1 1 3 3 8 2 2 2 4 4 9 3 3 5 4 4 6 1 1 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 2 3 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 27 27 28 6 7 7 27 27 3 8 8 27 27 4 9 28 9 28 28 5 11 11 6 21 21 5 10 10 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 26 26 26 120.4559 119.7836 119.7408 83.9441 115.11 119.7093 120.0785 120.1987 81.2468 112.5352 120.4394 119.7955 103.7951 119.7586 74.1178 92.8005 120.5597 120.2165 119.2233 118.111 117.6154 119.061 120.4595 120.2023 119.3258 124.6082 116.7319 123.6196 119.6476 120.8687 119.1195 120.0104 120.1339 119.8992 119.9618 120.9939 120.0148 118.9881 116.6396 123.2377 120.1212 111.5561 110.1997 111.471 107.977 107.8384 107.6405 111.0514 111.0745 110.2267 107.2905 108.8305 108.2633 146.9482 136.6972 103.8954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 27 27 6 7 1 1 1 8 8 8 27 27 27 3 8 2 2 9 9 28 28 2 4 9 3 3 11 11 4 4 21 21 17 17 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 17 17 28 28 29 29 17 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 3 3 3 3 3 27 27 4 4 4 4 4 4 28 28 28 5 5 5 5 6 6 6 6 13 13 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 27 27 27 27 27 27 28 28 3 8 3 8 5 10 5 10 5 10 26 26 4 9 28 4 9 28 4 9 28 26 26 5 11 5 11 5 11 26 26 26 6 21 6 21 1 10 1 10 14 22 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 1 2 1 2 1 2 3 3 -0.2654 -178.9335 178.116 -0.5521 -3.3786 177.9094 178.2392 -0.4727 62.7169 -115.9951 -34.9176 -154.9975 1.0165 -178.0492 80.4977 179.683 0.6173 -100.8358 -69.2752 111.659 10.206 -4.1603 114.9907 1.8883 -178.3754 -179.0456 0.6907 -95.0244 84.7119 -30.7441 87.4538 -152.3643 -5.3837 -159.6684 174.8774 20.5927 6.1259 -175.1509 160.0319 -21.245 1.6166 -178.036 -1.7706 177.7763 -0.3228 -179.8965 179.3443 -0.2294 50.8344 170.7641 -69.7837 -128.8086 -8.8788 110.5734 -0.6956 -179.8701 178.8743 -0.3002 0.5312 -178.8058 179.7052 0.3682 0.6393 -178.9226 179.983 0.4211 -44.9295 74.3861 -165.6199 134.6023 -106.082 13.9119 54.1866 99.9833 -67.3702 -21.5734 175.6979 -138.5053 -98.9151 22.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 25 27 28 29 1 2 3 4 5 6 12 13 14 15 16 17 22 26 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 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 29 29 29 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.982,.9284,3.817;-.9221,.3839,4.5469;.2758,.0672,3.9001;.4275,.3151,2.546;-.6044,.9516,1.8196;-1.8431,1.1793,2.462;-2.9236,1.1403,4.3101;-1.0369,.1851,5.6056;1.0851,-.3899,4.4579;-2.6691,1.5919,1.8949;1.3532,.06,2.0439;.1692,3.0239,1.7067;.2523,3.6713,.493;.6993,4.997,.4935;1.0391,5.619,1.6921;.9372,4.9287,2.9;.4939,3.6048,2.9137;.7806,5.5395,-.4422;1.3844,6.646,1.6865;1.2027,5.4205,3.8294;-.5576,.968,.7363;-.129,2.9741,-.8262;-1.156,2.6762,-.7883;.0162,3.6508,-1.6422;.4879,2.1108,-.9646;.3701,2.8155,4.2302;-.6453,2.5069,4.3669;1.0025,1.9534,4.19;.6669,3.4378,5.0484; 0.000000 1.397367 0.000000 2.417899 1.397695 0.000000 2.792279 2.414423 1.384945 0.000000 2.426475 2.803823 2.426054 1.413382 0.000000 1.384945 2.414009 2.791875 2.430880 1.413811 0.000000 1.083869 2.152751 3.399414 3.875906 3.408376 2.141132 0.000000 2.155199 1.083327 2.155405 3.394452 3.886980 3.394160 2.480001 0.000000 3.399361 2.153017 1.083949 2.141185 3.408039 3.875549 4.293387 2.480089 0.000000 2.146322 3.397697 3.875343 3.412172 2.163006 1.083618 2.470201 4.290974 4.958873 0.000000 3.875710 3.398038 2.146249 1.083583 2.162738 3.412272 4.959201 4.291145 2.470134 4.306699 0.000000 3.670349 4.028281 3.682985 2.847597 2.214830 2.832355 4.459899 4.971395 4.479061 3.184570 3.209398 0.000000 4.854260 5.349781 4.959689 3.938252 3.144903 3.804968 5.573352 6.320941 5.736495 3.850109 4.081522 1.378085 0.000000 5.898148 6.351377 6.007299 5.119344 4.452394 4.991423 6.524269 7.232063 6.699595 4.990463 5.215931 2.376192 1.399111 0.000000 5.970141 6.277082 6.023262 5.406909 4.949922 5.348886 6.527988 7.010827 6.615008 5.478003 5.578971 2.737071 2.418806 1.392477 0.000000 5.036341 5.179264 5.007170 4.655194 4.400155 4.688318 5.589842 5.806842 5.544078 5.014951 4.960886 2.375353 2.800702 2.419164 1.394872 0.000000 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4.317347 3.851984 2.701383 4.664312 5.402835 2.425814 0.000000 4.571573 5.516940 5.398594 4.302965 2.970626 3.200457 5.107977 6.555431 6.381478 2.665814 4.664810 2.841962 2.165499 3.294283 4.485015 4.827793 4.170865 3.541989 5.387438 5.891888 2.257058 1.092221 0.000000 6.157389 6.994808 6.695815 5.472132 4.313263 4.799664 6.732633 8.050033 7.589739 4.339112 5.573891 3.432142 2.147037 2.593597 3.979981 4.789755 4.599897 2.320528 4.646830 5.852202 3.500596 1.090175 1.765338 0.000000 5.416439 6.007015 5.466015 4.137826 3.194802 4.074734 6.192139 7.090114 6.267961 3.954461 4.068011 2.957247 2.165365 3.189161 4.411567 4.838818 4.267565 3.366603 5.276927 5.908441 2.197448 1.093432 1.766417 1.762541 0.000000 3.742938 3.593911 3.363484 3.268951 3.382874 3.674570 4.431986 4.200102 3.855043 4.333921 3.717234 2.546157 3.844900 4.315488 3.804756 2.520680 1.506582 5.400829 4.666869 2.707032 4.137747 5.099582 5.243879 5.957263 5.405315 0.000000 2.781331 2.721608 2.863558 3.036904 3.052390 2.972679 3.386685 3.292494 3.507394 3.670631 3.765414 2.788642 4.129404 4.813719 4.496205 3.317718 2.153912 5.877302 5.411030 3.589776 3.975712 5.196405 5.110901 6.111342 5.546341 1.090519 0.000000 4.025816 3.533080 2.929620 2.877505 3.425032 4.005270 4.858124 4.115888 3.173101 4.830875 3.099161 2.969925 4.275493 4.831246 4.386051 3.157198 2.155603 5.900835 5.243890 3.319140 4.168470 5.432866 5.648429 6.350411 5.524888 1.092372 1.758018 0.000000 4.553265 4.376697 4.270757 4.327214 4.456385 4.622370 5.088747 4.798018 4.634597 5.204470 4.737197 3.417929 4.590618 4.791227 3.989784 2.607976 2.143820 5.853524 4.662101 2.346823 5.199963 5.951185 6.129774 6.719500 6.335482 1.090794 1.773965 1.769163 0.000000 1.2516239 0.4958754 0.4065923 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= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 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= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 1 0.7809 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8951 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= 920000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 3.95D-14 1.11D-09 XBig12= 2.64D-01 1.16D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.95D-14 1.11D-09 XBig12= 2.98D-02 2.79D-02. 84 vectors produced by pass 2 Test12= 3.95D-14 1.11D-09 XBig12= 6.55D-04 4.18D-03. 84 vectors produced by pass 3 Test12= 3.95D-14 1.11D-09 XBig12= 8.58D-06 3.73D-04. 84 vectors produced by pass 4 Test12= 3.95D-14 1.11D-09 XBig12= 9.18D-08 3.74D-05. 84 vectors produced by pass 5 Test12= 3.95D-14 1.11D-09 XBig12= 8.59D-10 3.32D-06. 84 vectors produced by pass 6 Test12= 3.95D-14 1.11D-09 XBig12= 7.77D-12 2.05D-07. 40 vectors produced by pass 7 Test12= 3.95D-14 1.11D-09 XBig12= 6.19D-14 1.84D-08. 3 vectors produced by pass 8 Test12= 3.95D-14 1.11D-09 XBig12= 4.85D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 631 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 179.613 11.038 208.976 -2.599 -23.331 240.551 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 C C C C C C H H H H H C C C C C C H H H H C H H 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 1 1 1 13 1 1 1 -0.01930 0.02564 -0.02029 0.03070 -0.00200 0.02931 0.00100 -0.00318 0.00103 -0.00279 -0.00303 0.42320 0.00484 0.03490 -0.00513 0.02783 -0.00762 0.00233 0.00073 0.00229 0.01236 0.01403 -0.00091 -0.00038 -0.00085 0.01552 -0.00078 -0.00084 -0.00042 -21.69778 28.82512 -22.81345 34.51657 -2.24301 32.94462 4.48760 -14.22460 4.60325 -12.45460 -13.53042 475.75560 5.44570 39.23186 -5.76571 31.28294 -8.56266 10.43303 3.28062 10.25438 55.22812 15.76856 -4.05757 -1.70122 -3.78996 17.44304 -3.49576 -3.75490 -1.86999 -7.74231 10.28552 -8.14041 12.31637 -0.80036 11.75546 1.60129 -5.07569 1.64255 -4.44411 -4.82799 169.76143 1.94316 13.99890 -2.05735 11.16253 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0.004272 -0.014403 -0.052480 -0.004838 -0.001829 0.005320 0.040361 -0.005515 -0.000109 0.004726 0.008582 0.010194 -0.000080 -0.002560 0.002896 -0.009275 -0.003299 -0.001836 0.001866 0.3087 0.92 0.2413 0.9482 -0.2777 -0.1541 0.0747 -0.2764 0.9581 -0.0728 0.0322 0.0407 -9.775 4.317 5.458 -3.488 1.54 1.948 -3.261 1.44 1.821 1 C 13 0.9342 -0.3539 0.0448 -0.1091 -0.1637 0.9805 0.3397 0.9208 0.1915 -0.108 -0.0962 0.2041 -14.489 -12.906 27.395 -5.17 -4.605 9.775 -4.833 -4.305 9.138 2 C 13 0.3647 0.8992 0.2416 0.8801 -0.4176 0.2259 -0.304 -0.1302 0.9437 -0.076 0.0334 0.0426 -10.198 4.485 5.713 -3.639 1.6 2.039 -3.402 1.496 1.906 3 C 13 -0.1049 -0.1195 0.9873 0.9418 -0.3308 0.06 0.3194 0.9361 0.1473 -0.1056 -0.1007 0.2063 -14.165 -13.519 27.684 -5.054 -4.824 9.878 -4.725 -4.509 9.234 4 C 13 0.3473 0.9265 0.1448 0.9237 -0.3114 -0.223 0.1615 -0.2112 0.964 -0.1102 0.0545 0.0557 -14.787 7.318 7.469 -5.276 2.611 2.665 -4.933 2.441 2.491 5 C 13 -0.0453 -0.134 0.9899 0.9233 -0.3841 -0.0097 0.3815 0.9135 0.1412 -0.0975 -0.0928 0.1903 -13.081 -12.452 25.534 -4.668 -4.443 9.111 -4.363 -4.154 8.517 6 C 13 -0.1193 0.9079 0.4018 0.9799 0.1727 -0.0994 0.1596 -0.3819 0.9103 -0.0034 -9.0E-4 0.0043 -1.822 -0.459 2.281 -0.65 -0.164 0.814 -0.608 -0.153 0.761 7 H 1 0.9329 -0.3583 0.0368 0.3379 0.9059 0.2553 -0.1248 -0.2257 0.9662 -0.0155 -0.001 0.0165 -8.293 -0.518 8.811 -2.959 -0.185 3.144 -2.766 -0.173 2.939 8 H 1 0.691 0.5805 0.4307 -0.5793 0.8011 -0.1504 -0.4324 -0.1456 0.8899 -0.0034 -0.001 0.0045 -1.824 -0.556 2.38 -0.651 -0.198 0.849 -0.608 -0.185 0.794 9 H 1 -0.4086 0.2639 0.8737 0.2175 0.9579 -0.1876 0.8864 -0.1134 0.4488 -0.014 -0.001 0.015 -7.485 -0.525 8.01 -2.671 -0.187 2.858 -2.497 -0.175 2.672 10 H 1 0.4154 -0.0764 0.9064 0.4757 0.8676 -0.145 0.7753 -0.4914 -0.3967 -0.0149 -0.001 0.0159 -7.955 -0.555 8.51 -2.839 -0.198 3.036 -2.653 -0.185 2.839 11 H 1 0.1037 -0.0199 0.9944 0.9345 -0.3403 -0.1043 0.3405 0.9401 -0.0168 -0.4474 -0.316 0.7634 -60.041 -42.402 102.444 -21.424 -15.13 36.554 -20.028 -14.144 34.171 12 C 13 0.9488 -0.2952 -0.1126 0.2999 0.7296 0.6146 -0.0993 -0.6169 0.7807 -0.0797 -0.0123 0.092 -10.699 -1.649 12.348 -3.818 -0.588 4.406 -3.569 -0.55 4.119 13 C 13 0.1376 0.0504 0.9892 0.9638 -0.237 -0.122 0.2283 0.9702 -0.0812 -0.0302 -0.0089 0.039 -4.046 -1.193 5.239 -1.444 -0.426 1.869 -1.35 -0.398 1.747 14 C 13 0.9429 -0.3176 -0.1007 0.0963 -0.0295 0.9949 0.319 0.9478 -0.0028 -0.0413 0.015 0.0263 -5.539 2.006 3.532 -1.976 0.716 1.26 -1.847 0.669 1.178 15 C 13 0.0779 -0.124 0.9892 0.9086 -0.3996 -0.1217 0.4104 0.9082 0.0815 -0.0263 -0.0057 0.032 -3.529 -0.771 4.299 -1.259 -0.275 1.534 -1.177 -0.257 1.434 16 C 13 0.9484 -0.306 -0.0836 0.2059 0.7944 -0.5714 0.2412 0.5247 0.8164 -0.0757 -0.0112 0.0869 -10.154 -1.503 11.657 -3.623 -0.536 4.16 -3.387 -0.501 3.889 17 C 13 0.9837 -0.1758 0.0371 0.1042 0.7264 0.6793 -0.1464 -0.6644 0.7329 -0.0043 -0.0035 0.0078 -2.282 -1.883 4.165 -0.814 -0.672 1.486 -0.761 -0.628 1.389 18 H 1 0.9482 -0.3015 -0.1001 0.1602 0.1819 0.9702 0.2743 0.9359 -0.2208 -0.0021 0.001 0.0011 -1.135 0.549 0.585 -0.405 0.196 0.209 -0.378 0.183 0.195 19 H 1 0.8979 -0.4393 0.0273 -0.3286 -0.628 0.7054 0.2927 0.6424 0.7083 -0.0039 -0.0032 0.0072 -2.105 -1.714 3.818 -0.751 -0.612 1.362 -0.702 -0.572 1.274 20 H 1 -0.1943 -0.366 0.9101 0.9312 -0.3606 0.0538 0.3084 0.8579 0.4108 -0.0109 -0.003 0.0139 -5.819 -1.587 7.405 -2.076 -0.566 2.642 -1.941 -0.529 2.47 21 H 1 0.9438 -0.3152 -0.0995 0.2712 0.9105 -0.3122 0.189 0.2677 0.9448 -0.0172 -0.0119 0.0291 -2.312 -1.593 3.905 -0.825 -0.568 1.393 -0.771 -0.531 1.303 22 C 13 -0.4047 0.8947 0.1892 0.7845 0.446 -0.4309 0.47 0.0259 0.8823 -0.0055 -0.0034 0.0089 -2.952 -1.81 4.763 -1.053 -0.646 1.699 -0.985 -0.604 1.589 23 H 1 0.9411 -0.3226 -0.1011 0.3381 0.8941 0.2939 -0.0045 -0.3107 0.9505 -0.0039 -0.0023 0.0062 -2.062 -1.236 3.298 -0.736 -0.441 1.177 -0.688 -0.412 1.1 24 H 1 0.894 0.4452 0.0506 -0.4116 0.8606 -0.2999 -0.1771 0.2473 0.9526 -0.0055 -0.0035 0.009 -2.934 -1.864 4.798 -1.047 -0.665 1.712 -0.979 -0.622 1.6 25 H 1 0.8828 -0.3884 -0.2644 0.4423 0.8767 0.1889 0.1584 -0.2837 0.9457 -0.0161 -0.0076 0.0237 -2.166 -1.016 3.182 -0.773 -0.363 1.135 -0.722 -0.339 1.061 26 C 13 0.9686 -0.063 0.2406 -0.0364 0.921 0.3878 -0.246 -0.3844 0.8898 -0.0082 -9.0E-4 0.0091 -4.387 -0.466 4.854 -1.566 -0.166 1.732 -1.463 -0.156 1.619 27 H 1 -0.1433 0.9764 0.1618 0.9468 0.1828 -0.265 0.2883 -0.1152 0.9506 -0.0063 -0.0027 0.0089 -3.336 -1.428 4.764 -1.19 -0.51 1.7 -1.113 -0.476 1.589 28 H 1 -3.75325405e-02 -9.42889858e-02 -4.47894184e-02 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 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 1 1 6 1 1 1 -0.004214336 -0.009870994 -0.002530807 -0.004770777 -0.018210205 -0.002457648 -0.009172199 -0.017149668 -0.002822392 -0.001959509 -0.005707953 -0.001934065 0.001952878 0.000460772 -0.000143443 -0.001488883 0.000360099 0.000812057 -0.000139786 0.000193401 0.000178087 0.000171784 0.000492265 0.000280344 0.000300567 0.000155897 0.000363462 -0.000132856 -0.000023222 -0.000141213 0.000170445 0.000116517 -0.000100802 0.000504616 0.004569029 0.000432159 -0.004704807 -0.007482824 -0.020637037 0.000551624 -0.000401664 0.003691315 -0.000006679 -0.000287773 0.002386858 0.001365772 0.003991330 -0.007066981 -0.000668217 -0.011576953 0.023931840 -0.000201640 -0.000261717 -0.000675000 0.000008128 0.000390956 -0.000063644 -0.000041067 -0.000475636 0.000724943 -0.000265074 -0.001094525 0.001505778 0.008520988 0.016408441 0.027078302 -0.014394862 -0.005257720 -0.001631221 0.001265046 0.007349944 -0.011638811 0.007515099 -0.012528169 -0.004182192 0.010741329 0.038550618 -0.024144019 -0.001604880 0.004539503 0.003280340 0.006536254 0.002804814 0.004078001 0.004161040 0.009945438 0.011425790 0.038550618 0.008649210 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7821 0.7824 0.7826 0.7827 0.7828 0.7829 0.7829 0.7829 0.7829 0.7827 0.7813 0.7814 0.7808 0.7821 0.7835 0.7839 0.7852 0.7823 0.7798 0.7822 0.7826 0.7824 0.7830 0.7826 0.7827 0.7828 0.7822 0.7824 0.7828 0.7829 0.7824 0.7822 0.7829 0.7829 0.7829 0.7829 0.7828 0.7825 0.7828 0.7828 0.7828 open 1 1 1 -542.319918211706 -542.319920178479 -0.000001966772 -542.319920240255 -0.000000061776 -542.319920245439 -0.000000005184 -542.319920247597 -0.000000002159 -542.319920247723 -0.000000000126 -542.319920247785 -0.000000000062 -542.319920247807 -0.000000000022 -542.319920247803 0.000000000004 -542.319920247813 -0.000000000010 -542.319920248 10 0.7828 5.399628135575e+02 -2.905320198184e+03 9.990168655635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442077295 LenY= 6441894525 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. 0.7828 (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 C C C C C C H H H H H C C C C C C H H H H C H H 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 1 1 1 13 1 1 1 -0.02058 0.02731 -0.02127 0.03028 -0.00887 0.03322 0.00104 -0.00339 0.00108 -0.00312 -0.00339 0.39363 0.00073 0.03179 -0.00512 0.03002 -0.00216 0.00221 0.00077 0.00226 0.01714 0.01063 -0.00071 -0.00043 -0.00077 0.01340 -0.00084 -0.00098 -0.00042 -23.13562 30.70194 -23.90938 34.03850 -9.96765 37.34343 4.66079 -15.15945 4.83669 -13.96144 -15.14112 442.52001 0.82252 35.73378 -5.75955 33.74417 -2.43257 9.89916 3.43703 10.10736 76.61806 11.95222 -3.15308 -1.93041 -3.44080 15.05855 -3.74243 -4.39527 -1.88849 -8.25536 10.95522 -8.53146 12.14578 -3.55670 13.32506 1.66309 -5.40927 1.72585 -4.98179 -5.40273 157.90214 0.29349 12.75070 -2.05515 12.04076 -0.86800 3.53227 1.22642 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AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1319,.6935,3.5966;-1.2053,.0256,4.4061;.0952,-.1822,3.9427;.4796,.2863,2.6974;-.4278,1.0178,1.8912;-1.766,1.1531,2.3446;-3.1503,.8286,3.9425;-1.5033,-.3471,5.3786;.8048,-.7271,4.5551;-2.496,1.6399,1.7074;1.4823,.1001,2.3301;.2184,3.1058,1.8125;.1821,3.6808,.5485;.6433,4.9993,.4426;1.1047,5.6855,1.5601;1.1001,5.0717,2.8067;.6448,3.7551,2.9612;.6307,5.4871,-.5271;1.456,6.7059,1.4605;1.4427,5.616,3.6813;-.2246,1.072,.8307;-.3272,2.966,-.6816;-1.3119,2.5254,-.5108;-.4108,3.6638,-1.515;.3501,2.164,-.9876;.6258,3.117,4.3258;-.316,2.596,4.5016;1.4273,2.3817,4.4268;.7581,3.8753,5.0987; Gaussian 16 GINC-NODE045 QSB14101 m-xylyl 2-radical attack benzene 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1319,.6935,3.5966;-1.2053,.0256,4.4061;.0952,-.1822,3.9427;.4796,.2863,2.6974;-.4278,1.0178,1.8912;-1.766,1.1531,2.3446;-3.1503,.8286,3.9425;-1.5033,-.3471,5.3786;.8048,-.7271,4.5551;-2.496,1.6399,1.7074;1.4823,.1001,2.3301;.2184,3.1058,1.8125;.1821,3.6808,.5485;.6433,4.9993,.4426;1.1047,5.6855,1.5601;1.1001,5.0717,2.8067;.6448,3.7551,2.9612;.6307,5.4871,-.5271;1.456,6.7059,1.4605;1.4427,5.616,3.6813;-.2245,1.072,.8307;-.3272,2.966,-.6816;-1.3119,2.5254,-.5108;-.4108,3.6638,-1.515;.3501,2.164,-.9876;.6258,3.117,4.3258;-.316,2.596,4.5016;1.4273,2.3817,4.4268;.7581,3.8753,5.0987; m-xylyl 2-radical attack benzene 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 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 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 1.0078250 1.0078250 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 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 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 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_PhHatt_d.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 27 3 8 27 4 9 28 5 11 6 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4 1.383 1.084 2.7813 1.3962 1.0833 2.7216 1.3849 1.0842 2.9296 1.4171 1.084 1.4194 1.0812 1.0844 1.3892 1.3867 1.4008 1.5112 1.3902 1.0855 1.3895 1.0837 1.4016 1.0857 1.5066 1.0922 1.0902 1.0934 1.0905 1.0924 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 6 7 1 1 3 3 8 2 2 2 4 4 9 3 3 5 4 4 6 1 1 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 2 3 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 27 27 28 6 7 7 27 27 3 8 8 27 27 4 9 28 9 28 28 5 11 11 6 21 21 5 10 10 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 26 26 26 120.4559 119.7836 119.7408 83.9441 115.11 119.7093 120.0785 120.1987 81.2468 112.5352 120.4394 119.7955 103.7951 119.7586 74.1178 92.8005 120.5597 120.2165 119.2233 118.111 117.6154 119.061 120.4595 120.2023 119.3258 124.6082 116.7319 123.6196 119.6476 120.8687 119.1195 120.0104 120.1339 119.8992 119.9618 120.9939 120.0148 118.9881 116.6396 123.2377 120.1212 111.5561 110.1997 111.471 107.977 107.8384 107.6405 111.0514 111.0745 110.2267 107.2905 108.8305 108.2633 146.9482 136.6972 103.8954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 2 2 7 7 27 27 6 7 1 1 1 8 8 8 27 27 27 3 8 2 2 9 9 28 28 2 4 9 3 3 11 11 4 4 21 21 17 17 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 17 17 28 28 29 29 17 27 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 3 3 3 3 3 27 27 4 4 4 4 4 4 28 28 28 5 5 5 5 6 6 6 6 13 13 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 3 8 3 8 5 10 5 10 5 10 26 26 4 9 28 4 9 28 4 9 28 26 26 5 11 5 11 5 11 26 26 26 6 21 6 21 1 10 1 10 14 22 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 1 2 1 2 1 2 3 3 3 -0.2654 -178.9335 178.116 -0.5521 -3.3786 177.9094 178.2392 -0.4727 62.7169 -115.9951 -34.9176 -154.9975 1.0165 -178.0492 80.4977 179.683 0.6173 -100.8358 -69.2752 111.659 10.206 -4.1603 114.9907 1.8883 -178.3754 -179.0456 0.6907 -95.0244 84.7119 -30.7441 87.4538 -152.3643 -5.3837 -159.6684 174.8774 20.5927 6.1259 -175.1509 160.0319 -21.245 1.6166 -178.036 -1.7706 177.7763 -0.3228 -179.8965 179.3443 -0.2294 50.8344 170.7641 -69.7837 -128.8086 -8.8788 110.5734 -0.6956 -179.8701 178.8743 -0.3002 0.5312 -178.8058 179.7052 0.3682 0.6393 -178.9226 179.983 0.4211 -44.9295 74.3861 -165.6199 134.6023 -106.082 13.9119 54.1866 99.9833 -67.3702 -21.5734 175.6979 -138.5053 -98.9151 22.6271 139.9306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.39261 0.00041 0.00080 0.00188 0.00375 0.00587 0.00642 0.01231 0.01379 0.01435 0.01561 0.01679 0.01741 0.01836 0.01913 0.01957 0.02073 0.02123 0.02161 0.02321 0.02495 0.02675 0.02816 0.03116 0.03760 0.04366 0.04811 0.05732 0.05828 0.06427 0.07117 0.07673 0.08732 0.09313 0.10027 0.10977 0.11759 0.11821 0.11972 0.12086 0.12210 0.14373 0.14402 0.14899 0.16447 0.17651 0.18515 0.18686 0.18879 0.19489 0.20246 0.25813 0.27682 0.28440 0.30175 0.31655 0.32018 0.32576 0.33852 0.34447 0.34681 0.35093 0.35237 0.35975 0.36053 0.36086 0.36259 0.36331 0.36418 0.36467 0.36742 0.37181 0.41415 0.42781 0.42896 0.45202 0.46880 0.47906 0.50815 0.51129 0.74578 D79 A48 A50 D74 A40 1 0.32832 -0.29888 0.20879 -0.20392 -0.18808 R11 A51 R13 A26 A15 Angle between quadratic step and forces= 85.23 degrees. 1 2 0.00025507 0.00000011 0.00000007 0.00000003 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 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 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 2.64560 2.61345 2.04844 5.25595 2.63840 2.04711 5.14309 2.61711 2.04886 5.53618 2.67792 2.04840 2.68226 2.04321 2.04917 2.62513 2.62047 2.64719 2.85567 2.62709 2.05138 2.62579 2.04798 2.64873 2.05162 2.84703 2.06400 2.06013 2.06629 2.06078 2.06428 2.06130 2.10235 2.09062 2.08987 1.46510 2.00905 2.08932 2.09577 2.09786 1.41802 1.96411 2.10206 2.09083 1.81157 2.09018 1.29360 1.61967 2.10416 2.09817 2.08084 2.06143 2.05278 2.07801 2.10242 2.09793 2.08263 2.17482 2.03736 2.15757 2.08824 2.10956 2.07903 2.09458 2.09673 2.09264 2.09373 2.11174 2.09465 2.07673 2.03574 2.15090 2.09651 1.94702 1.92335 1.94554 1.88455 1.88214 1.87868 1.93821 1.93862 1.92382 1.87257 1.89945 1.88955 2.56473 2.38582 1.81332 -0.00463 -3.12298 3.10871 -0.00964 -0.05897 3.10511 3.11086 -0.00825 1.09462 -2.02450 -0.60943 -2.70522 0.01774 -3.10755 1.40495 3.13606 0.01077 -1.75992 -1.20908 1.94882 0.17813 -0.07261 2.00697 0.03296 -3.11324 -3.12494 0.01206 -1.65849 1.47850 -0.53659 1.52636 -2.65926 -0.09396 -2.78674 3.05219 0.35941 0.10692 -3.05696 2.79308 -0.37079 0.02821 -3.10731 -0.03090 3.10278 -0.00563 -3.13979 3.13015 -0.00400 0.88723 2.98040 -1.21795 -2.24813 -0.15497 1.92987 -0.01214 -3.13933 3.12195 -0.00524 0.00927 -3.12075 3.13645 0.00643 0.01116 -3.12279 3.14130 0.00735 -0.78417 1.29828 -2.89061 2.34925 -1.85148 0.24281 0.94573 1.74504 -1.17583 -0.37653 3.06651 -2.41737 -1.72639 0.39492 2.44225 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 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00024 0.00020 0.00019 -0.00099 -0.00029 -0.00100 -0.00030 -0.00095 -0.00025 -0.00018 -0.00015 -0.00018 -0.00000 0.00000 -0.00000 0.00024 0.00001 0.00000 -0.00050 -0.00000 -0.00000 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00006 0.00023 0.00002 -0.00001 -0.00001 -0.00025 -0.00004 -0.00001 0.00001 0.00020 0.00000 -0.00010 -0.00012 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00002 -0.00000 -0.00007 0.00001 -0.00001 0.00024 0.00062 -0.00044 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00031 -0.00030 0.00112 0.00104 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00016 -0.00017 -0.00016 0.00042 0.00031 -0.00000 -0.00001 0.00001 0.00000 -0.00019 -0.00020 0.00029 0.00022 0.00027 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00000 0.00002 0.00027 0.00023 0.00022 0.00024 0.00020 0.00019 -0.00099 -0.00029 -0.00100 -0.00030 -0.00095 -0.00025 -0.00018 -0.00015 -0.00018 2.64560 2.61345 2.04843 5.25619 2.63842 2.04711 5.14260 2.61711 2.04886 5.53685 2.67792 2.04839 2.68226 2.04321 2.04917 2.62513 2.62047 2.64719 2.85567 2.62709 2.05138 2.62579 2.04798 2.64873 2.05162 2.84701 2.06400 2.06013 2.06629 2.06078 2.06427 2.06130 2.10234 2.09062 2.08988 1.46516 2.00928 2.08934 2.09575 2.09785 1.41777 1.96407 2.10205 2.09084 1.81177 2.09018 1.29350 1.61956 2.10416 2.09818 2.08084 2.06144 2.05276 2.07801 2.10241 2.09793 2.08263 2.17482 2.03736 2.15757 2.08824 2.10956 2.07903 2.09458 2.09673 2.09263 2.09373 2.11174 2.09465 2.07673 2.03575 2.15092 2.09650 1.94702 1.92335 1.94554 1.88456 1.88214 1.87868 1.93826 1.93863 1.92382 1.87251 1.89946 1.88954 2.56497 2.38644 1.81288 -0.00461 -3.12300 3.10872 -0.00967 -0.05899 3.10509 3.11085 -0.00825 1.09430 -2.02480 -0.60831 -2.70418 0.01773 -3.10757 1.40493 3.13609 0.01079 -1.75989 -1.20924 1.94865 0.17797 -0.07219 2.00727 0.03295 -3.11325 -3.12492 0.01206 -1.65868 1.47830 -0.53630 1.52658 -2.65899 -0.09396 -2.78676 3.05220 0.35940 0.10693 -3.05696 2.79312 -0.37077 0.02822 -3.10730 -0.03091 3.10275 -0.00564 -3.13979 3.13014 -0.00401 0.88733 2.98050 -1.21785 -2.24802 -0.15485 1.92998 -0.01214 -3.13932 3.12194 -0.00524 0.00927 -3.12075 3.13644 0.00642 0.01116 -3.12276 3.14129 0.00737 -0.78390 1.29851 -2.89039 2.34949 -1.85128 0.24300 0.94474 1.74475 -1.17683 -0.37682 3.06556 -2.41762 -1.72658 0.39476 2.44207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001005 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.266198e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 27 3 8 27 4 9 28 5 11 6 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4 1.383 1.084 2.7813 1.3962 1.0833 2.7216 1.3849 1.0842 2.9296 1.4171 1.084 1.4194 1.0812 1.0844 1.3892 1.3867 1.4008 1.5112 1.3902 1.0855 1.3895 1.0837 1.4016 1.0857 1.5066 1.0922 1.0902 1.0934 1.0905 1.0924 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 6 7 1 1 3 3 8 2 2 2 4 4 9 3 3 5 4 4 6 1 1 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 2 3 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 27 27 28 6 7 7 27 27 3 8 8 27 27 4 9 28 9 28 28 5 11 11 6 21 21 5 10 10 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 26 26 26 120.4559 119.7836 119.7408 83.9441 115.11 119.7093 120.0785 120.1987 81.2468 112.5352 120.4394 119.7955 103.7951 119.7586 74.1178 92.8005 120.5597 120.2165 119.2233 118.111 117.6154 119.061 120.4595 120.2023 119.3258 124.6082 116.7319 123.6196 119.6476 120.8687 119.1195 120.0104 120.1339 119.8992 119.9618 120.9939 120.0148 118.9881 116.6396 123.2377 120.1212 111.5561 110.1997 111.471 107.977 107.8384 107.6405 111.0514 111.0745 110.2267 107.2905 108.8305 108.2633 146.9482 136.6972 103.8954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 27 27 6 7 1 1 1 8 8 8 27 27 27 3 8 2 2 9 9 28 28 2 4 9 3 3 11 11 4 4 21 21 17 17 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 17 17 28 28 29 29 17 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 6 6 27 27 3 3 3 3 3 3 3 3 3 27 27 4 4 4 4 4 4 28 28 28 5 5 5 5 6 6 6 6 13 13 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 27 27 27 27 27 27 28 28 3 8 3 8 5 10 5 10 5 10 26 26 4 9 28 4 9 28 4 9 28 26 26 5 11 5 11 5 11 26 26 26 6 21 6 21 1 10 1 10 14 22 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 1 2 1 2 1 2 3 3 -0.2654 -178.9335 178.116 -0.5521 -3.3786 177.9094 178.2392 -0.4727 62.7169 -115.9951 -34.9176 -154.9975 1.0165 -178.0492 80.4977 179.683 0.6173 -100.8358 -69.2752 111.659 10.206 -4.1603 114.9907 1.8883 -178.3754 -179.0456 0.6907 -95.0244 84.7119 -30.7441 87.4538 -152.3643 -5.3837 -159.6684 174.8774 20.5927 6.1259 -175.1509 160.0319 -21.245 1.6166 -178.036 -1.7706 177.7763 -0.3228 -179.8965 179.3443 -0.2294 50.8344 170.7641 -69.7837 -128.8086 -8.8788 110.5734 -0.6956 -179.8701 178.8743 -0.3002 0.5312 -178.8058 179.7052 0.3682 0.6393 -178.9226 179.983 0.4211 -44.9295 74.3861 -165.6199 134.6023 -106.082 13.9119 54.1866 99.9833 -67.3702 -21.5734 175.6979 -138.5053 -98.9151 22.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.399991 0.000000 2.418003 1.396182 0.000000 2.791818 2.413821 1.384915 0.000000 2.432588 2.813090 2.433476 1.417092 0.000000 1.382976 2.415652 2.793015 2.432755 1.419391 0.000000 1.083985 2.154676 3.399270 3.875616 3.414051 2.138928 0.000000 2.157235 1.083284 2.155079 3.394411 3.896338 3.394838 2.481379 0.000000 3.400159 2.151563 1.084211 2.141045 3.414692 3.876917 4.293953 2.479850 0.000000 2.144134 3.399228 3.876944 3.415552 2.167535 1.084372 2.466232 4.290871 4.960568 0.000000 3.875371 3.396824 2.145689 1.083964 2.164023 3.414710 4.958965 4.290341 2.468616 4.311039 0.000000 3.811278 4.270990 3.919657 2.966599 2.187123 2.834388 4.590294 5.253917 4.749401 3.086632 3.301409 0.000000 4.854863 5.492451 5.143065 4.028521 3.044139 3.662029 5.546170 6.511141 5.989218 3.560936 4.205471 1.389160 0.000000 6.015781 6.623080 6.276894 5.227183 4.370184 4.920945 6.636002 7.586608 7.052023 4.768657 5.316825 2.375451 1.400833 0.000000 6.288309 6.743215 6.412961 5.552997 4.924013 5.422070 6.882659 7.600985 7.083907 5.417828 5.650843 2.739390 2.427619 1.390198 0.000000 5.498936 5.773790 5.468438 4.826682 4.427930 4.876807 6.112333 6.538791 6.063825 5.090869 5.008915 2.372870 2.806530 2.408920 1.389509 0.000000 4.181726 4.406812 4.094850 3.482747 3.128598 3.600309 4.891851 5.223593 4.759854 3.988728 3.802434 1.386695 2.457817 2.809215 2.429231 1.401646 0.000000 6.900387 7.585239 7.239258 6.121146 5.190721 5.724875 7.481689 8.571433 8.029684 5.437778 6.156973 3.363709 2.149592 1.085542 2.149569 3.392225 3.894689 0.000000 7.320131 7.770830 7.447073 6.610177 6.007394 6.480434 7.869012 8.593793 8.077741 6.429816 6.662804 3.823133 3.406713 2.146897 1.083742 2.146942 3.408418 2.473364 0.000000 6.084073 6.228212 5.958487 5.504687 5.277005 5.656851 6.639573 6.864276 6.434691 5.934516 5.679084 3.360445 3.892133 3.392475 2.149101 1.085669 2.149007 4.288021 2.473839 0.000000 3.381077 3.852336 3.370425 2.144209 1.081221 2.162087 4.278197 4.932841 4.262390 2.500090 2.471058 2.301378 2.655332 4.040707 4.856250 4.653640 3.534647 4.697631 5.912812 5.617251 0.000000 5.169545 5.941530 5.610121 4.387371 3.228805 3.809802 5.824190 7.006151 6.507208 3.488441 4.534069 2.556944 1.511158 2.517979 3.804165 4.317347 3.851984 2.701383 4.664312 5.402835 2.425814 0.000000 4.571573 5.516940 5.398594 4.302965 2.970626 3.200457 5.107977 6.555431 6.381478 2.665814 4.664810 2.841962 2.165499 3.294283 4.485015 4.827793 4.170865 3.541989 5.387438 5.891888 2.257058 1.092221 0.000000 6.157389 6.994808 6.695815 5.472132 4.313263 4.799664 6.732633 8.050033 7.589739 4.339112 5.573891 3.432142 2.147037 2.593597 3.979981 4.789755 4.599897 2.320528 4.646830 5.852202 3.500596 1.090175 1.765338 0.000000 5.416439 6.007015 5.466015 4.137826 3.194802 4.074734 6.192139 7.090114 6.267961 3.954461 4.068011 2.957247 2.165365 3.189161 4.411567 4.838818 4.267565 3.366603 5.276927 5.908441 2.197448 1.093432 1.766417 1.762541 0.000000 3.742938 3.593911 3.363484 3.268951 3.382874 3.674570 4.431986 4.200102 3.855043 4.333921 3.717234 2.546157 3.844900 4.315488 3.804756 2.520680 1.506582 5.400829 4.666869 2.707032 4.137747 5.099582 5.243879 5.957263 5.405315 0.000000 2.781331 2.721608 2.863558 3.036904 3.052390 2.972679 3.386685 3.292494 3.507394 3.670631 3.765414 2.788642 4.129404 4.813719 4.496205 3.317718 2.153912 5.877302 5.411030 3.589776 3.975712 5.196405 5.110901 6.111342 5.546341 1.090519 0.000000 4.025816 3.533080 2.929620 2.877505 3.425032 4.005270 4.858124 4.115888 3.173101 4.830875 3.099161 2.969925 4.275493 4.831246 4.386051 3.157198 2.155603 5.900835 5.243890 3.319140 4.168470 5.432866 5.648429 6.350411 5.524888 1.092372 1.758018 0.000000 4.553265 4.376697 4.270757 4.327214 4.456385 4.622370 5.088747 4.798018 4.634597 5.204470 4.737197 3.417929 4.590618 4.791227 3.989784 2.607976 2.143820 5.853524 4.662101 2.346823 5.199963 5.951185 6.129774 6.719500 6.335482 1.090794 1.773965 1.769163 0.000000 1.2516239 0.4958754 0.4065923 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= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -542.319920247804 -542.319920248 1 0.7828 5.399628132248e+02 -2.905320199771e+03 9.990168674832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442077295 LenY= 6441894525 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. 0.7828 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8951 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= 910000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.97D-14 1.11D-09 XBig12= 2.53D+02 5.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.97D-14 1.11D-09 XBig12= 3.13D+01 8.62D-01. 87 vectors produced by pass 2 Test12= 3.97D-14 1.11D-09 XBig12= 4.69D-01 1.26D-01. 87 vectors produced by pass 3 Test12= 3.97D-14 1.11D-09 XBig12= 5.04D-03 1.02D-02. 87 vectors produced by pass 4 Test12= 3.97D-14 1.11D-09 XBig12= 5.93D-05 8.77D-04. 87 vectors produced by pass 5 Test12= 3.97D-14 1.11D-09 XBig12= 6.27D-07 6.79D-05. 86 vectors produced by pass 6 Test12= 3.97D-14 1.11D-09 XBig12= 4.52D-09 3.91D-06. 39 vectors produced by pass 7 Test12= 3.97D-14 1.11D-09 XBig12= 3.03D-11 3.39D-07. 3 vectors produced by pass 8 Test12= 3.97D-14 1.11D-09 XBig12= 1.99D-13 3.03D-08. 3 vectors produced by pass 9 Test12= 3.97D-14 1.11D-09 XBig12= 1.28D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.284 27.737 221.813 -3.481 -39.984 214.980 184.527 16.475 217.672 -1.313 -32.067 234.253 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 C C C C C C H H H H H C C C C C C H H H H C H H 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 1 1 1 13 1 1 1 -0.02058 0.02731 -0.02127 0.03028 -0.00887 0.03322 0.00104 -0.00339 0.00108 -0.00312 -0.00339 0.39363 0.00073 0.03179 -0.00512 0.03002 -0.00216 0.00221 0.00077 0.00226 0.01714 0.01063 -0.00071 -0.00043 -0.00077 0.01340 -0.00084 -0.00098 -0.00042 -23.13554 30.70185 -23.90931 34.03845 -9.96757 37.34334 4.66076 -15.15942 4.83666 -13.96140 -15.14110 442.52021 0.82249 35.73381 -5.75958 33.74420 -2.43261 9.89915 3.43704 10.10735 76.61804 11.95223 -3.15310 -1.93041 -3.44080 15.05857 -3.74245 -4.39527 -1.88849 -8.25533 10.95518 -8.53144 12.14576 -3.55668 13.32503 1.66308 -5.40926 1.72584 -4.98178 -5.40272 157.90222 0.29348 12.75071 -2.05516 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