Gaussian 16 GINC-NODE035 QSB14101 m-terphenyl 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=403.15 288.2567999999998 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.982,.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;.3701,2.8155,4.2302;-.8252,2.8415,4.9493;1.4528,2.0745,4.7037;-.9375,2.1272,6.1419;-1.6784,3.4264,4.5761;1.3404,1.3592,5.8962;2.3949,2.0538,4.137;.1456,1.3855,6.6154;-1.8794,2.1481,6.7091;2.1941,.7747,6.2691;.0568,.8223,7.5557;-.129,2.9741,-.8262;.8366,2.2731,-1.5491;-1.4397,3.0433,-1.2982;.4917,1.642,-2.7441;1.8701,2.2193,-1.1771;-1.7851,2.4112,-2.493;-2.201,3.5956,-.7285;-.8197,1.7108,-3.2161;1.2529,1.09,-3.3143;-2.8187,2.4656,-2.8647;-1.0914,1.2131,-4.1583; g16 Output=mterPh_rad_PhHatt_d.log nprocshared=12 mem=48GB chk=mterPh_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-terphenyl 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 8 8 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 21 10 25 29 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3974 1.3849 1.0839 1.3977 1.0833 1.3849 1.0839 1.4134 1.0836 1.4138 1.0844 1.0836 2.0172 1.9644 1.3781 1.3784 1.3991 1.54 1.3925 1.0846 1.3949 1.0835 1.3962 1.0845 1.54 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 8 8 23 23 29 24 24 29 8 8 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 25 25 27 27 27 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 21 21 5 10 10 25 29 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 23 30 29 30 30 29 31 31 27 32 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.3674 119.8335 119.791 119.7794 120.106 120.0975 120.3781 119.8245 119.7897 120.2125 120.2971 119.4425 118.593 119.259 119.2947 120.2165 120.3013 119.4289 94.4718 109.0542 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 121.328 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 105.6451 96.5022 119.9942 120.0128 119.993 120.0047 119.984 120.0113 103.83 94.4771 119.994 119.9811 120.0249 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 7 7 2 2 7 7 1 1 8 8 1 1 3 3 2 2 9 9 3 3 11 11 4 4 21 21 2 2 2 2 17 17 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 22 26 26 26 22 22 28 28 23 23 30 30 24 24 24 31 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 25 25 29 29 13 13 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 25 29 25 29 5 11 5 11 6 21 6 21 1 10 1 10 23 30 27 32 14 33 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 8 29 30 8 29 30 29 31 29 31 27 32 27 32 8 25 32 8 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -1.2193 -179.7146 177.7502 -0.7451 -3.31 179.3614 177.72 0.3914 1.3055 -177.6844 179.8009 0.811 -73.9803 -113.2816 107.5292 68.2279 3.1399 -179.3897 -177.8698 -0.3994 -7.5296 -168.2847 174.9784 14.2234 7.6156 -175.0325 168.3636 -14.2845 2.3279 126.0194 -43.1794 -165.6025 0.2626 -179.7654 -0.1977 179.8065 -0.1527 179.85 179.8749 -0.1224 -89.8972 90.0976 90.074 -89.9312 -0.0078 -179.9797 179.9895 0.0175 0.0748 -179.934 -179.9532 0.0379 0.0223 -179.9818 -179.9688 0.027 -90.0426 89.9521 89.9617 -90.0436 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -72.7257 -0.0568 179.9619 107.3534 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 76.4446 0.0131 -179.9563 -103.568 -179.9995 0.0311 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.64991 0.00038 0.00221 0.00703 0.01330 0.01395 0.01531 0.01625 0.01655 0.01719 0.01738 0.01772 0.01797 0.01839 0.01893 0.01937 0.02078 0.02143 0.02207 0.02262 0.02328 0.02369 0.02407 0.02442 0.02477 0.02510 0.02534 0.02555 0.02598 0.02647 0.02678 0.02846 0.02871 0.02896 0.03005 0.03113 0.03439 0.03898 0.05041 0.07178 0.07482 0.08266 0.09470 0.10244 0.10643 0.10787 0.10976 0.11072 0.11106 0.11331 0.11425 0.11454 0.11751 0.11797 0.12011 0.12054 0.12129 0.12349 0.12381 0.13413 0.14302 0.15951 0.16269 0.16948 0.17701 0.17942 0.18225 0.18560 0.18775 0.18949 0.18970 0.19094 0.19295 0.19383 0.20896 0.24236 0.25079 0.26519 0.26764 0.26905 0.27799 0.30226 0.32907 0.33041 0.33058 0.33143 0.33179 0.33184 0.33303 0.33331 0.33348 0.33481 0.35489 0.35638 0.36057 0.36168 0.36209 0.36315 0.36329 0.36448 0.36561 0.36729 0.37617 0.41128 0.41633 0.41670 0.41854 0.42009 0.43168 0.43602 0.44477 0.46023 0.46913 0.47336 0.47379 0.48620 0.48982 0.50849 0.51284 0.51489 0.72583 0.93098 1.08274 3.421529726e-11 0.00000000e+00 Linear search 1 2 0.00012452 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.64049 2.61244 2.04851 2.64410 2.04714 2.60997 2.04902 2.68995 2.04813 2.68764 2.04786 2.04914 7.78094 6.81236 2.63345 2.62983 2.64972 2.80844 2.62444 2.05071 2.62660 2.04736 2.64845 2.05088 2.80658 2.64230 2.63591 2.62616 2.05031 2.62836 2.04880 2.63319 2.04827 2.62866 2.04869 2.04804 2.64219 2.64092 2.62709 2.04941 2.62924 2.04963 2.63164 2.04809 2.63016 2.04789 2.04747 2.10121 2.09103 2.09078 2.09024 2.09618 2.09670 2.10238 2.09002 2.09063 2.10706 2.09659 2.07952 2.05196 2.05392 2.05901 2.10812 2.09819 2.07654 1.39963 1.56894 2.13798 2.06066 2.13655 2.08574 2.10565 2.07837 2.09894 2.09398 2.09454 2.09430 2.10875 2.09846 2.07572 2.05842 2.14310 2.08114 2.10904 2.09599 2.07748 2.10337 2.08288 2.09669 2.10292 2.07900 2.10127 1.63547 2.03762 2.09555 2.09167 2.09597 2.09749 2.09006 2.09562 1.24427 1.69423 2.08944 2.09625 2.09749 2.09778 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0.00001 2.64049 2.61244 2.04851 2.64410 2.04713 2.60997 2.04902 2.68995 2.04813 2.68765 2.04786 2.04914 7.78034 6.81217 2.63345 2.62983 2.64972 2.80844 2.62444 2.05071 2.62660 2.04736 2.64845 2.05088 2.80656 2.64229 2.63592 2.62616 2.05031 2.62836 2.04880 2.63317 2.04827 2.62866 2.04869 2.04804 2.64219 2.64092 2.62709 2.04941 2.62924 2.04963 2.63164 2.04809 2.63016 2.04789 2.04747 2.10121 2.09103 2.09078 2.09024 2.09617 2.09671 2.10237 2.09003 2.09063 2.10706 2.09659 2.07952 2.05197 2.05392 2.05902 2.10812 2.09819 2.07654 1.39974 1.56904 2.13797 2.06066 2.13655 2.08574 2.10565 2.07837 2.09894 2.09398 2.09454 2.09430 2.10875 2.09846 2.07572 2.05842 2.14311 2.08113 2.10902 2.09601 2.07747 2.10337 2.08287 2.09670 2.10292 2.07900 2.10127 1.63542 2.03756 2.09556 2.09166 2.09597 2.09750 2.09006 2.09561 1.24439 1.69431 2.08942 2.09626 2.09750 2.09778 2.11133 2.07403 2.10592 2.07529 2.10181 2.10382 2.08404 2.09515 2.09588 2.09146 2.09582 2.09765 2.09013 2.09537 2.08903 2.09716 2.09699 -0.00715 -3.13620 3.11547 -0.01358 -0.05853 3.11109 3.10204 -0.01153 0.01454 -3.10797 -3.13960 0.02107 -1.05305 -1.34701 2.10113 1.80717 0.04371 -3.09314 -3.11697 0.02937 -0.10557 -2.73444 3.03132 0.40245 0.11301 -3.05626 2.74037 -0.42890 0.07052 2.27363 -1.01682 -3.10287 -0.03826 3.07973 0.04192 -3.06438 0.00347 3.12223 -3.11523 0.00353 -0.82737 2.32510 2.29029 -0.84042 0.02600 3.13855 -3.09249 0.02006 -0.02217 3.09470 -3.13472 -0.01786 -0.01100 3.09659 -3.12818 -0.02059 -2.27352 0.90805 0.90380 -2.19781 -3.11862 0.04674 -0.01660 -3.13442 3.10960 -0.03276 0.00728 -3.13509 -0.96606 0.01310 -3.12763 2.15158 3.13074 -0.00999 0.00555 3.14156 -3.13526 0.00075 -0.00011 3.13731 3.14062 -0.00515 1.61221 -0.00918 3.13660 -1.52378 3.13801 0.00060 -3.13917 -0.01690 -0.00822 3.11405 3.13907 -0.02283 0.00820 3.12949 0.00216 3.13603 -3.11982 0.01405 -0.00214 3.13204 -3.12330 0.01089 0.00403 -3.14036 -3.12982 0.00898 -0.00404 3.14035 -3.13821 0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000491 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.022814e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 8 8 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 21 10 25 29 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3973 1.3824 1.084 1.3992 1.0833 1.3811 1.0843 1.4235 1.0838 1.4222 1.0837 1.0844 4.1175 3.6049 1.3936 1.3916 1.4022 1.4862 1.3888 1.0852 1.3899 1.0834 1.4015 1.0853 1.4852 1.3982 1.3949 1.3897 1.085 1.3909 1.0842 1.3934 1.0839 1.391 1.0841 1.0838 1.3982 1.3975 1.3902 1.0845 1.3913 1.0846 1.3926 1.0838 1.3918 1.0837 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 8 8 23 23 29 24 24 29 8 8 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 25 25 27 27 27 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 21 21 5 10 10 25 29 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 23 30 29 30 30 29 31 31 27 32 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.3907 119.8075 119.7929 119.7617 120.1022 120.1322 120.4572 119.7496 119.7842 120.7259 120.1257 119.1479 117.5689 117.6809 117.9726 120.7864 120.2173 118.9772 80.1928 89.8935 122.497 118.0671 122.4151 119.5041 120.6448 119.0819 120.2604 119.9762 120.0083 119.9946 120.8223 120.2328 118.93 117.9387 122.7906 119.2405 120.8392 120.0912 119.0307 120.5143 119.34 120.1317 120.4884 119.1179 120.3937 93.7057 116.7473 120.066 119.8436 120.0904 120.1773 119.7515 120.0704 71.2915 97.0722 119.716 120.1061 120.1775 120.194 120.9701 118.833 120.6604 118.9052 120.4251 120.5399 119.4067 120.0432 120.0853 119.8318 120.0814 120.1868 119.7559 120.056 119.6925 120.1584 120.1488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 7 7 2 2 7 7 1 1 8 8 1 1 3 3 2 2 9 9 3 3 11 11 4 4 21 21 2 2 2 2 17 17 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 22 26 26 26 22 22 28 28 23 23 30 30 24 24 24 31 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 25 25 29 29 13 13 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 25 29 25 29 5 11 5 11 6 21 6 21 1 10 1 10 23 30 27 32 14 33 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 8 29 30 8 29 30 29 31 29 31 27 32 27 32 8 25 32 8 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 -0.408 -179.6892 178.5042 -0.777 -3.353 178.252 177.7346 -0.6604 0.8315 -178.0754 -179.8875 1.2056 -60.3295 -77.1695 120.392 103.552 2.5039 -177.2221 -178.5897 1.6844 -6.0464 -156.668 173.6822 23.0605 6.4729 -175.1125 157.0078 -24.5776 4.0355 130.2685 -58.2636 -177.7869 -2.1918 176.4572 2.4012 -175.5783 0.1994 178.8912 -178.4902 0.2016 -47.4058 133.2186 131.2245 -48.1511 1.4887 179.8251 -177.1877 1.1487 -1.2699 177.3133 -179.6065 -1.0233 -0.6299 177.4235 -179.2313 -1.1779 -130.2632 52.0247 51.7826 -125.9296 -178.6872 2.6754 -0.9512 -179.5885 178.1715 -1.8745 0.4181 -179.6278 -55.3434 0.7503 -179.1995 123.2831 179.3768 -0.573 0.3163 179.9968 -179.6372 0.0433 -0.0063 179.7548 179.9434 -0.2955 92.3826 -0.5246 179.7145 -87.2969 179.7959 0.035 -179.8604 -0.9685 -0.4715 178.4204 179.8545 -1.3089 0.4705 179.3071 0.1238 179.6813 -178.7512 0.8063 -0.1227 179.453 -178.9519 0.6239 0.2313 -179.9293 -179.325 0.5144 -0.2319 179.9287 -179.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 7 8 9 10 11 18 19 20 21 26 28 30 31 32 37 39 41 42 43 1 2 3 4 5 6 12 13 14 15 16 17 22 23 24 25 27 29 33 34 35 36 38 40 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 43 43 43 1.00e+00 60 F C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.982,.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;.3701,2.8155,4.2302;-.8252,2.8415,4.9493;1.4528,2.0745,4.7037;-.9375,2.1272,6.1419;-1.6784,3.4264,4.5761;1.3404,1.3592,5.8962;2.3949,2.0538,4.137;.1455,1.3855,6.6154;-1.8794,2.1481,6.7091;2.1941,.7747,6.2691;.0568,.8223,7.5558;-.129,2.9741,-.8262;.8366,2.2731,-1.5491;-1.4397,3.0433,-1.2982;.4917,1.642,-2.7441;1.8701,2.2193,-1.1771;-1.7851,2.4112,-2.493;-2.201,3.5956,-.7285;-.8197,1.7108,-3.2161;1.2529,1.09,-3.3143;-2.8187,2.4656,-2.8647;-1.0914,1.2131,-4.1583; 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3.865782 4.280284 2.150170 0.000000 7.393811 7.592310 6.657954 5.322353 5.025223 6.220069 8.313353 8.624287 7.124497 6.368433 4.707753 5.168322 4.287431 5.127077 6.488682 7.083983 6.530372 4.909902 7.233112 8.167919 4.071213 7.618139 8.747015 7.780442 9.849510 8.875774 9.006615 7.101140 9.968788 10.739917 9.330284 10.935355 2.801299 2.411013 2.412544 1.392606 3.396484 1.391818 3.395082 0.000000 7.130533 6.933503 5.733393 4.542119 4.832198 6.219679 8.171750 7.863725 5.905600 6.710833 3.609805 5.122102 4.645909 5.717913 6.928062 7.229180 6.437518 5.774291 7.791130 8.260789 4.222174 7.253959 8.529149 7.027449 9.447583 8.914927 8.121617 6.163023 9.268502 10.437124 8.212939 10.148458 3.402064 2.146232 3.865012 1.083804 2.478585 3.391323 4.949570 2.151048 0.000000 8.012881 8.551207 7.893038 6.552504 5.817498 6.693561 8.758035 9.618691 8.562894 6.484457 6.220577 5.762651 4.654650 5.089509 6.429335 7.265461 6.998174 4.609466 6.979398 8.317006 4.741448 8.251007 9.176736 8.746952 10.403531 9.048095 10.031097 8.259812 10.794242 11.166715 10.543291 11.809712 3.400665 3.862618 2.146355 3.391199 4.946925 1.083696 2.472214 2.149981 4.288930 0.000000 8.245277 8.384010 7.408687 6.124457 5.932101 7.115372 9.165544 9.386373 7.794359 7.278340 5.446080 6.227754 5.370904 6.185282 7.555238 8.167320 7.598003 5.904224 8.272695 9.251115 4.990956 8.650800 9.781215 8.755976 10.853878 9.922808 9.944734 8.045842 10.930761 11.745137 10.212256 11.872819 3.884773 3.393444 3.394704 2.151591 4.293171 2.150781 4.290167 1.083476 2.480186 2.478764 0.000000 0.4587538 0.1790538 0.1457344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 682 682 682 682 682 MxSgAt= 43 MxSgA2= 43. 1 0.7807 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13340 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= 840000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 9.33D-14 1.00D-09 XBig12= 4.46D-01 1.31D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.33D-14 1.00D-09 XBig12= 4.64D-02 2.69D-02. 126 vectors produced by pass 2 Test12= 9.33D-14 1.00D-09 XBig12= 1.07D-03 3.98D-03. 126 vectors produced by pass 3 Test12= 9.33D-14 1.00D-09 XBig12= 1.07D-05 4.08D-04. 126 vectors produced by pass 4 Test12= 9.33D-14 1.00D-09 XBig12= 1.77D-07 4.54D-05. 126 vectors produced by pass 5 Test12= 9.33D-14 1.00D-09 XBig12= 2.32D-09 2.99D-06. 126 vectors produced by pass 6 Test12= 9.33D-14 1.00D-09 XBig12= 1.91D-11 2.73D-07. 91 vectors produced by pass 7 Test12= 9.33D-14 1.00D-09 XBig12= 1.33D-13 2.07D-08. 6 vectors produced by pass 8 Test12= 9.33D-14 1.00D-09 XBig12= 9.29D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 979 with 132 vectors. 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-0.000438416 0.003662303 0.002576126 0.004783449 0.009097402 0.054440746 0.010934257 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7810 0.7790 0.7821 0.7862 0.7846 0.7830 0.7837 0.7872 0.7879 0.7883 0.7880 0.7869 0.7863 0.7863 0.7874 0.7879 0.7877 0.7879 0.7863 0.7851 0.7853 0.7863 0.7859 0.7855 0.7844 0.7819 0.7849 0.7863 0.7887 0.7874 0.7871 0.7846 0.7799 0.7855 0.7860 0.7852 0.7867 0.7866 0.7855 0.7858 0.7863 0.7863 0.7871 0.7864 0.7863 0.7861 0.7865 0.7862 0.7864 0.7863 0.7863 0.7863 0.7867 0.7866 0.7846 0.7865 0.7865 0.7864 0.7864 0.7862 0.7864 0.7864 0.7864 0.7864 open 1 1 1 -925.742497324945 -925.742503823285 -0.000006498340 -925.742503976107 -0.000000152822 -925.742504048855 -0.000000072748 -925.742504053420 -0.000000004565 -925.742504054283 -0.000000000863 -925.742504054294 -0.000000000012 -925.742504054307 -0.000000000013 -925.742504054307 0.000000000000 -925.742504054312 -0.000000000005 -925.742504054278 0.000000000033 -925.742504054 11 0.7864 9.217982629641e+02 -5.906000274543e+03 2.179156095485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441498361 LenY= 6441028451 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. 0.7864 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H H H H H C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.02377 0.03146 -0.02405 0.03287 -0.01078 0.03226 0.00120 -0.00405 0.00124 -0.00371 -0.00355 0.39944 -0.00077 0.02629 -0.00431 0.02598 -0.00252 0.00210 0.00068 0.00199 0.01741 0.01126 -0.00186 -0.00123 0.00012 0.00013 0.00240 0.00004 0.00063 -0.00000 -0.00002 0.00000 0.01050 -0.00138 -0.00178 0.00026 0.00003 0.00033 0.00013 -0.00032 0.00005 -0.00002 0.00005 -26.72601 35.36329 -27.03926 36.94935 -12.11681 36.26156 5.38370 -18.08870 5.53276 -16.59618 -15.86033 449.04894 -0.86888 29.55109 -4.84322 29.20317 -2.83459 9.37156 3.05146 8.90928 77.80762 12.65426 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-0.000001935 -0.000003993 0.000002168 0.000001385 -0.000003525 0.000002940 -0.000000510 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9143,.6463,3.9957;-.9787,-.3792,4.1559;-.0722,-.6591,3.1275;-.0845,.0822,1.9622;-.9813,1.1765,1.8059;-1.9436,1.3906,2.8311;-2.6328,.8478,4.782;-.9632,-.9628,5.0684;.6331,-1.4751,3.2393;-2.6889,2.1669,2.6982;.5896,-.1678,1.1513;.0825,3.0323,1.7865;.0556,3.6807,.5533;.1684,5.0783,.5401;.307,5.7884,1.7255;.366,5.1113,2.9379;.2607,3.7146,2.9863;.1677,5.5986,-.4122;.3962,6.8679,1.7032;.5179,5.6586,3.8627;-1.2384,1.4765,.7968;.386,3.0224,4.2943;-.3859,3.4175,5.3912;1.3156,1.9951,4.4557;-.2437,2.7829,6.6193;-1.1153,4.2115,5.2696;1.4664,1.3669,5.6874;1.9192,1.6918,3.6077;.6843,1.7546,6.7704;-.8569,3.0893,7.4589;2.1926,.5697,5.7994;.7986,1.2619,7.729;-.0578,2.9434,-.7321;.7545,1.8326,-.9796;-.9621,3.3499,-1.717;.6586,1.1376,-2.1798;1.4748,1.5318,-.2268;-1.0587,2.6548,-2.9184;-1.6047,4.2035,-1.5303;-.2508,1.5459,-3.1522;1.2985,.2815,-2.3596;-1.7706,2.9758,-3.6698;-.3273,1.0043,-4.0875; Gaussian 16 GINC-NODE035 QSB14101 m-terphenyl 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9143,.6463,3.9957;-.9787,-.3792,4.1559;-.0722,-.6591,3.1275;-.0845,.0822,1.9622;-.9813,1.1765,1.8059;-1.9436,1.3906,2.8311;-2.6328,.8478,4.782;-.9632,-.9628,5.0684;.6331,-1.4751,3.2393;-2.689,2.1669,2.6982;.5896,-.1678,1.1513;.0825,3.0323,1.7865;.0556,3.6807,.5533;.1684,5.0783,.5401;.307,5.7884,1.7255;.366,5.1113,2.9379;.2607,3.7146,2.9863;.1677,5.5986,-.4122;.3962,6.8679,1.7032;.5179,5.6586,3.8627;-1.2384,1.4765,.7968;.386,3.0224,4.2943;-.3859,3.4175,5.3912;1.3156,1.9951,4.4557;-.2437,2.7829,6.6193;-1.1153,4.2115,5.2696;1.4664,1.3669,5.6874;1.9192,1.6918,3.6077;.6843,1.7546,6.7704;-.8569,3.0893,7.4589;2.1926,.5697,5.7994;.7986,1.2619,7.729;-.0578,2.9434,-.7321;.7545,1.8326,-.9796;-.9621,3.3499,-1.717;.6586,1.1376,-2.1798;1.4748,1.5318,-.2268;-1.0587,2.6548,-2.9184;-1.6047,4.2035,-1.5303;-.2508,1.5459,-3.1522;1.2985,.2815,-2.3596;-1.7706,2.9758,-3.6698;-.3273,1.0043,-4.0875; m-terphenyl 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mterPh_rad_PhHatt_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 8 8 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 21 10 25 29 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3973 1.3824 1.084 1.3992 1.0833 1.3811 1.0843 1.4235 1.0838 1.4222 1.0837 1.0844 4.1175 3.6049 1.3936 1.3916 1.4022 1.4862 1.3888 1.0852 1.3899 1.0834 1.4015 1.0853 1.4852 1.3982 1.3949 1.3897 1.085 1.3909 1.0842 1.3934 1.0839 1.391 1.0841 1.0838 1.3982 1.3975 1.3902 1.0845 1.3913 1.0846 1.3926 1.0838 1.3918 1.0837 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 8 8 23 23 29 24 24 29 8 8 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 25 25 27 27 27 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 21 21 5 10 10 25 29 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 23 30 29 30 30 29 31 31 27 32 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.3907 119.8075 119.7929 119.7617 120.1022 120.1322 120.4572 119.7496 119.7842 120.7259 120.1257 119.1479 117.5689 117.6809 117.9726 120.7864 120.2173 118.9772 80.1928 89.8935 122.497 118.0671 122.4151 119.5041 120.6448 119.0819 120.2604 119.9762 120.0083 119.9946 120.8223 120.2328 118.93 117.9387 122.7906 119.2405 120.8392 120.0912 119.0307 120.5143 119.34 120.1317 120.4884 119.1179 120.3937 93.7057 116.7473 120.066 119.8436 120.0904 120.1773 119.7515 120.0704 71.2915 97.0722 119.716 120.1061 120.1775 120.194 120.9701 118.833 120.6604 118.9052 120.4251 120.5399 119.4067 120.0432 120.0853 119.8318 120.0814 120.1868 119.7559 120.056 119.6925 120.1584 120.1488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 7 7 2 2 7 7 1 1 8 8 1 1 3 3 2 2 9 9 3 3 11 11 4 4 21 21 2 2 2 2 17 17 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 22 26 26 26 22 22 28 28 23 23 30 30 24 24 24 31 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 25 25 29 29 13 13 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 25 29 25 29 5 11 5 11 6 21 6 21 1 10 1 10 23 30 27 32 14 33 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 8 29 30 8 29 30 29 31 29 31 27 32 27 32 8 25 32 8 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -0.408 -179.6892 178.5042 -0.777 -3.353 178.252 177.7346 -0.6604 0.8315 -178.0754 -179.8875 1.2056 -60.3295 -77.1695 120.392 103.552 2.5039 -177.2221 -178.5897 1.6844 -6.0464 -156.668 173.6822 23.0605 6.4729 -175.1125 157.0078 -24.5776 4.0355 130.2685 -58.2636 -177.7869 -2.1918 176.4572 2.4012 -175.5783 0.1994 178.8912 -178.4902 0.2016 -47.4058 133.2186 131.2245 -48.1511 1.4887 179.8251 -177.1877 1.1487 -1.2699 177.3133 -179.6065 -1.0233 -0.6299 177.4235 -179.2313 -1.1779 -130.2632 52.0247 51.7826 -125.9296 -178.6872 2.6754 -0.9512 -179.5885 178.1715 -1.8745 0.4181 -179.6278 -55.3434 0.7503 -179.1995 123.2831 179.3768 -0.573 0.3163 179.9968 -179.6372 0.0433 -0.0063 179.7548 179.9434 -0.2955 92.3826 -0.5246 179.7145 -87.2969 179.7959 0.035 -179.8604 -0.9685 -0.4715 178.4204 179.8545 -1.3089 0.4705 179.3071 0.1238 179.6813 -178.7512 0.8063 -0.1227 179.453 -178.9519 0.6239 0.2313 -179.9293 -179.325 0.5144 -0.2319 179.9287 -179.8064 0.3542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -1.07605 0.00043 0.00233 0.00664 0.01026 0.01091 0.01488 0.01553 0.01560 0.01622 0.01663 0.01701 0.01772 0.01819 0.01831 0.01854 0.01879 0.02068 0.02163 0.02181 0.02209 0.02252 0.02291 0.02346 0.02393 0.02415 0.02462 0.02472 0.02499 0.02533 0.02580 0.02622 0.02686 0.02725 0.02834 0.02847 0.02905 0.03156 0.04332 0.04859 0.06264 0.06653 0.07091 0.09256 0.09925 0.10694 0.10852 0.10962 0.11193 0.11222 0.11464 0.11579 0.11607 0.11688 0.11771 0.12034 0.12098 0.12167 0.12277 0.12507 0.12510 0.16773 0.17581 0.18040 0.18305 0.18591 0.18682 0.18754 0.19000 0.19072 0.19133 0.19287 0.19412 0.19645 0.19793 0.25169 0.26626 0.26964 0.27536 0.28092 0.31426 0.33203 0.34454 0.35141 0.35921 0.36017 0.36048 0.36104 0.36222 0.36242 0.36275 0.36312 0.36332 0.36347 0.36370 0.36417 0.36447 0.36487 0.36538 0.36554 0.36607 0.36982 0.39570 0.40395 0.41137 0.41841 0.42384 0.42603 0.43789 0.45102 0.46327 0.46686 0.47139 0.47798 0.47933 0.48039 0.49517 0.51051 0.51892 0.51942 0.63706 0.95227 1.14883 A19 A20 A46 A54 A55 1 -0.30095 -0.29695 -0.26858 -0.25561 0.22479 D83 D29 A47 R10 R8 Angle between quadratic step and forces= 66.80 degrees. 1 2 0.00024312 0.00000004 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.64049 2.61244 2.04851 2.64410 2.04714 2.60997 2.04902 2.68995 2.04813 2.68764 2.04786 2.04914 7.78094 6.81236 2.63345 2.62983 2.64972 2.80844 2.62444 2.05071 2.62660 2.04736 2.64845 2.05088 2.80658 2.64230 2.63591 2.62616 2.05031 2.62836 2.04880 2.63319 2.04827 2.62866 2.04869 2.04804 2.64219 2.64092 2.62709 2.04941 2.62924 2.04963 2.63164 2.04809 2.63016 2.04789 2.04747 2.10121 2.09103 2.09078 2.09024 2.09618 2.09670 2.10238 2.09002 2.09063 2.10706 2.09659 2.07952 2.05196 2.05392 2.05901 2.10812 2.09819 2.07654 1.39963 1.56894 2.13798 2.06066 2.13655 2.08574 2.10565 2.07837 2.09894 2.09398 2.09454 2.09430 2.10875 2.09846 2.07572 2.05842 2.14310 2.08114 2.10904 2.09599 2.07748 2.10337 2.08288 2.09669 2.10292 2.07900 2.10127 1.63547 2.03762 2.09555 2.09167 2.09597 2.09749 2.09006 2.09562 1.24427 1.69423 2.08944 2.09625 2.09749 2.09778 2.11133 2.07403 2.10592 2.07529 2.10181 2.10382 2.08404 2.09515 2.09588 2.09146 2.09582 2.09765 2.09013 2.09537 2.08903 2.09716 2.09699 -0.00712 -3.13617 3.11549 -0.01356 -0.05852 3.11108 3.10205 -0.01153 0.01451 -3.10800 -3.13963 0.02104 -1.05295 -1.34686 2.10124 1.80732 0.04370 -3.09311 -3.11698 0.02940 -0.10553 -2.73437 3.03133 0.40248 0.11297 -3.05629 2.74030 -0.42896 0.07043 2.27361 -1.01689 -3.10297 -0.03825 3.07976 0.04191 -3.06442 0.00348 3.12224 -3.11524 0.00352 -0.82739 2.32510 2.29030 -0.84040 0.02598 3.13854 -3.09251 0.02005 -0.02216 3.09470 -3.13473 -0.01786 -0.01099 3.09662 -3.12818 -0.02056 -2.27352 0.90800 0.90378 -2.19789 -3.11868 0.04670 -0.01660 -3.13441 3.10968 -0.03272 0.00730 -3.13510 -0.96592 0.01310 -3.12762 2.15170 3.13072 -0.01000 0.00552 3.14154 -3.13526 0.00076 -0.00011 3.13731 3.14060 -0.00516 1.61238 -0.00916 3.13661 -1.52362 3.13803 0.00061 -3.13916 -0.01690 -0.00823 3.11402 3.13905 -0.02285 0.00821 3.12950 0.00216 3.13603 -3.11980 0.01407 -0.00214 3.13205 -3.12330 0.01089 0.00404 -3.14036 -3.12981 0.00898 -0.00405 3.14035 -3.13821 0.00618 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00034 0.00035 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00030 -0.00001 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 -0.00015 -0.00020 -0.00007 -0.00012 -0.00000 0.00004 -0.00008 -0.00004 0.00015 0.00011 0.00019 0.00016 -0.00010 -0.00016 -0.00015 -0.00020 0.00002 -0.00006 0.00005 -0.00002 -0.00017 -0.00019 -0.00010 -0.00011 0.00016 0.00012 0.00018 0.00013 0.00009 -0.00006 0.00006 0.00015 -0.00005 -0.00005 0.00006 0.00012 -0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00006 -0.00006 -0.00006 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00009 -0.00001 -0.00007 -0.00014 -0.00001 -0.00008 0.00005 0.00013 0.00013 0.00000 -0.00000 -0.00017 -0.00012 -0.00003 0.00001 -0.00013 0.00002 0.00000 -0.00012 0.00003 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00010 0.00001 -0.00007 -0.00032 -0.00002 0.00006 -0.00032 -0.00001 0.00007 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.64050 2.61243 2.04851 2.64409 2.04712 2.60997 2.04902 2.68995 2.04813 2.68765 2.04785 2.04914 7.78015 6.81219 2.63345 2.62983 2.64972 2.80844 2.62444 2.05071 2.62660 2.04736 2.64845 2.05088 2.80657 2.64230 2.63592 2.62616 2.05031 2.62837 2.04880 2.63317 2.04827 2.62866 2.04869 2.04804 2.64219 2.64092 2.62709 2.04941 2.62924 2.04963 2.63164 2.04809 2.63016 2.04789 2.04747 2.10121 2.09103 2.09079 2.09024 2.09613 2.09674 2.10237 2.09003 2.09063 2.10706 2.09660 2.07952 2.05197 2.05392 2.05901 2.10810 2.09820 2.07655 1.39997 1.56929 2.13797 2.06067 2.13654 2.08574 2.10564 2.07837 2.09894 2.09398 2.09454 2.09430 2.10876 2.09845 2.07572 2.05841 2.14314 2.08110 2.10903 2.09601 2.07746 2.10338 2.08287 2.09669 2.10292 2.07900 2.10126 1.63530 2.03764 2.09556 2.09164 2.09598 2.09749 2.09006 2.09562 1.24432 1.69453 2.08942 2.09625 2.09750 2.09778 2.11133 2.07403 2.10592 2.07529 2.10181 2.10382 2.08404 2.09515 2.09588 2.09146 2.09582 2.09765 2.09014 2.09537 2.08903 2.09716 2.09699 -0.00727 -3.13637 3.11541 -0.01368 -0.05853 3.11113 3.10197 -0.01156 0.01466 -3.10789 -3.13944 0.02120 -1.05305 -1.34702 2.10108 1.80712 0.04372 -3.09316 -3.11693 0.02937 -0.10570 -2.73456 3.03123 0.40237 0.11314 -3.05617 2.74048 -0.42883 0.07052 2.27356 -1.01683 -3.10282 -0.03830 3.07971 0.04197 -3.06429 0.00348 3.12225 -3.11524 0.00353 -0.82744 2.32504 2.29024 -0.84046 0.02602 3.13855 -3.09249 0.02005 -0.02218 3.09466 -3.13472 -0.01788 -0.01102 3.09654 -3.12819 -0.02062 -2.27366 0.90800 0.90370 -2.19783 -3.11855 0.04682 -0.01660 -3.13441 3.10951 -0.03283 0.00726 -3.13508 -0.96605 0.01312 -3.12762 2.15157 3.13075 -0.01000 0.00556 3.14158 -3.13527 0.00075 -0.00013 3.13722 3.14061 -0.00523 1.61206 -0.00917 3.13667 -1.52394 3.13802 0.00068 -3.13916 -0.01689 -0.00822 3.11404 3.13906 -0.02283 0.00821 3.12951 0.00216 3.13603 -3.11982 0.01405 -0.00214 3.13205 -3.12331 0.01088 0.00404 -3.14036 -3.12981 0.00898 -0.00405 3.14035 -3.13821 0.00618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001188 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.366540e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 8 8 12 12 13 13 14 14 15 15 16 16 17 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 6 7 3 8 4 9 5 11 6 21 10 25 29 13 17 14 33 15 18 16 19 17 20 22 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.3973 1.3824 1.084 1.3992 1.0833 1.3811 1.0843 1.4235 1.0838 1.4222 1.0837 1.0844 4.1175 3.6049 1.3936 1.3916 1.4022 1.4862 1.3888 1.0852 1.3899 1.0834 1.4015 1.0853 1.4852 1.3982 1.3949 1.3897 1.085 1.3909 1.0842 1.3934 1.0839 1.391 1.0841 1.0838 1.3982 1.3975 1.3902 1.0845 1.3913 1.0846 1.3926 1.0838 1.3918 1.0837 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 23 22 22 25 22 22 27 8 8 23 23 29 24 24 29 8 8 25 25 27 13 13 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 25 25 27 27 27 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 6 7 7 3 8 8 4 9 9 5 11 11 6 21 21 5 10 10 25 29 17 14 33 33 15 18 18 16 19 19 17 20 20 16 22 22 23 24 24 25 26 26 27 28 28 23 30 29 30 30 29 31 31 27 32 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.3907 119.8075 119.7929 119.7617 120.1022 120.1322 120.4572 119.7496 119.7842 120.7259 120.1257 119.1479 117.5689 117.6809 117.9726 120.7864 120.2173 118.9772 80.1928 89.8935 122.497 118.0671 122.4151 119.5041 120.6448 119.0819 120.2604 119.9762 120.0083 119.9946 120.8223 120.2328 118.93 117.9387 122.7906 119.2405 120.8392 120.0912 119.0307 120.5143 119.34 120.1317 120.4884 119.1179 120.3937 93.7057 116.7473 120.066 119.8436 120.0904 120.1773 119.7515 120.0704 71.2915 97.0722 119.716 120.1061 120.1775 120.194 120.9701 118.833 120.6604 118.9052 120.4251 120.5399 119.4067 120.0432 120.0853 119.8318 120.0814 120.1868 119.7559 120.056 119.6925 120.1584 120.1488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 7 7 2 2 7 7 1 1 8 8 1 1 3 3 2 2 9 9 3 3 11 11 4 4 21 21 2 2 2 2 17 17 13 13 12 12 33 33 12 12 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 16 16 17 17 24 24 17 17 23 23 22 22 22 26 26 26 22 22 28 28 23 23 30 30 24 24 24 31 31 31 13 13 35 35 13 13 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 25 25 29 29 13 13 17 17 14 14 14 14 33 33 33 33 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 8 3 8 5 10 5 10 4 9 4 9 25 29 25 29 5 11 5 11 6 21 6 21 1 10 1 10 23 30 27 32 14 33 16 22 15 18 15 18 34 35 34 35 16 19 16 19 17 20 17 20 12 22 12 22 23 24 23 24 25 26 25 26 27 28 27 28 8 29 30 8 29 30 29 31 29 31 27 32 27 32 8 25 32 8 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 -0.408 -179.6892 178.5042 -0.777 -3.353 178.252 177.7346 -0.6604 0.8315 -178.0754 -179.8875 1.2056 -60.3295 -77.1695 120.392 103.552 2.5039 -177.2221 -178.5897 1.6844 -6.0464 -156.668 173.6822 23.0605 6.4729 -175.1125 157.0078 -24.5776 4.0355 130.2685 -58.2636 -177.7869 -2.1918 176.4572 2.4012 -175.5783 0.1994 178.8912 -178.4902 0.2016 -47.4058 133.2186 131.2245 -48.1511 1.4887 179.8251 -177.1877 1.1487 -1.2699 177.3133 -179.6065 -1.0233 -0.6299 177.4235 -179.2313 -1.1779 -130.2632 52.0247 51.7826 -125.9296 -178.6872 2.6754 -0.9512 -179.5885 178.1715 -1.8745 0.4181 -179.6278 -55.3434 0.7503 -179.1995 123.2831 179.3768 -0.573 0.3163 179.9968 -179.6372 0.0433 -0.0063 179.7548 179.9434 -0.2955 92.3826 -0.5246 179.7145 -87.2969 179.7959 0.035 -179.8604 -0.9685 -0.4715 178.4204 179.8545 -1.3089 0.4705 179.3071 0.1238 179.6813 -178.7512 0.8063 -0.1227 179.453 -178.9519 0.6239 0.2313 -179.9293 -179.325 0.5144 -0.2319 179.9287 -179.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.397286 0.000000 2.418913 1.399198 0.000000 2.793036 2.413383 1.381134 0.000000 2.438573 2.818225 2.437774 1.423460 0.000000 1.382445 2.412055 2.791311 2.433708 1.422238 0.000000 1.084025 2.152530 3.400716 3.876935 3.419384 2.139037 0.000000 2.155063 1.083299 2.157104 3.392944 3.901357 3.391906 2.479497 0.000000 3.400196 2.153856 1.084294 2.137990 3.419356 3.875314 4.294372 2.481132 0.000000 2.143803 3.395879 3.875320 3.416212 2.166306 1.084358 2.466824 4.288459 4.959097 0.000000 3.875951 3.395873 2.141216 1.083826 2.168822 3.415807 4.959580 4.287985 2.463869 4.311948 0.000000 3.815847 4.286946 3.930469 2.960011 2.139167 2.809168 4.595356 5.274908 4.767630 3.043201 3.301738 0.000000 4.993802 5.525449 5.047454 3.867013 2.985815 3.798624 5.756204 6.556348 5.842126 3.797956 3.931155 1.393563 0.000000 5.993413 6.646256 6.298392 5.200648 4.260008 4.827832 6.613341 7.634114 7.102674 4.614957 5.298333 2.397259 1.402171 0.000000 6.043990 6.752697 6.609111 5.724538 4.789174 5.062476 6.511052 7.639846 7.426784 4.799752 5.990567 2.765960 2.424870 1.388794 0.000000 5.123977 5.782458 5.790148 5.142640 4.310385 4.380570 5.529034 6.572691 6.598735 4.249686 5.577782 2.393429 2.798146 2.406165 1.389939 0.000000 3.894144 4.434311 4.388650 3.789726 3.062325 3.206896 4.451437 5.264151 5.209219 3.343507 4.306821 1.391645 2.441832 2.802061 2.427418 1.401501 0.000000 6.949027 7.610144 7.193426 6.010950 5.078834 5.716922 7.575684 8.623609 7.974129 5.441595 5.989469 3.380435 2.150098 1.085191 2.150661 3.391189 3.886818 0.000000 7.021648 7.773463 7.674947 6.807668 5.856676 6.062056 7.409165 8.630944 8.486607 5.710389 7.060041 3.849373 3.405416 2.146520 1.083414 2.147405 3.407084 2.477568 0.000000 5.572897 6.227428 6.387714 5.922094 5.154377 5.033834 5.823711 6.891356 7.161888 4.881845 6.426893 3.376075 3.883078 3.390942 2.151474 1.085280 2.147929 4.289645 2.478068 0.000000 3.373260 3.846319 3.369442 2.152625 1.083678 2.154753 4.268604 4.926676 4.263821 2.489148 2.484202 2.268202 2.567487 3.875240 4.673703 4.513338 3.471318 4.519935 5.706223 5.474891 0.000000 3.320675 3.667777 3.889118 3.782159 3.386617 3.198608 3.752325 4.278056 4.626247 3.568627 4.483064 2.526084 3.812814 4.285718 3.775648 2.490674 1.485177 5.369823 4.637016 2.674553 4.154634 0.000000 3.458789 4.036354 4.673498 4.792963 4.269736 3.617851 3.467397 4.429976 5.441215 3.757700 5.637648 3.655298 4.865087 5.157299 4.420207 3.074494 2.507976 6.224322 5.110623 2.859307 5.059865 1.398246 0.000000 3.530367 3.315295 3.276432 3.440455 3.601039 3.691536 4.124655 3.783882 3.740061 4.376658 4.015527 3.117802 4.433685 5.114031 4.781253 3.593898 2.495743 6.164316 5.671518 3.795994 4.492141 1.394866 2.407008 0.000000 3.773565 4.075261 4.906119 5.385861 5.127728 4.379386 3.581650 4.117494 5.506765 4.661993 6.269051 4.850200 6.139390 6.511121 5.769351 4.398349 3.784383 7.585442 6.423805 4.055680 6.049604 2.420672 1.389705 2.780935 0.000000 3.869427 4.725825 5.422155 5.389998 4.607196 3.819704 3.722246 5.180476 6.286232 3.642704 6.248673 3.867420 4.888346 4.976612 4.131557 2.905195 2.711789 5.987669 4.696856 2.596256 5.244148 2.149178 1.084978 3.388842 2.149943 0.000000 3.848424 3.372384 3.609014 4.234663 4.592777 4.448285 4.229964 3.422526 3.842493 5.180972 4.868308 4.461550 5.805437 6.477127 6.049018 4.774002 3.776452 7.536485 6.876109 4.759030 5.589789 2.418431 2.779199 1.390867 2.407944 3.864138 0.000000 3.992437 3.603809 3.118161 3.051727 3.453282 3.951622 4.776194 4.181960 3.437903 4.721051 3.355566 2.913261 4.093693 4.893198 4.787948 3.815030 2.688628 5.872845 5.721840 4.214856 4.232954 2.143099 3.387146 1.084179 3.865096 4.280103 2.153094 0.000000 3.959869 3.762265 4.435003 5.148454 5.268319 4.749429 3.972340 3.604943 4.785675 5.304003 5.939666 5.180164 6.538971 7.080228 6.470355 5.104606 4.282663 8.162919 7.204633 4.870764 6.281595 2.797815 2.411061 2.411337 1.393423 3.395250 1.391025 3.395883 0.000000 4.368157 4.791181 5.781684 6.312904 5.969174 5.048134 3.917166 4.705927 6.392141 5.183849 7.244865 5.749962 6.990729 7.271663 6.442983 5.101307 4.652418 8.324708 6.998389 4.628651 6.865173 3.400639 2.145993 3.864819 1.083898 2.473755 3.391589 4.948970 2.151956 0.000000 4.486148 3.695765 3.711893 4.488483 5.137110 5.156803 4.939272 3.583553 3.628734 5.999813 4.971772 5.159436 6.462715 7.216925 6.883812 5.670141 4.640711 8.244602 7.724872 5.696719 6.133495 3.397765 3.863308 2.146242 3.392044 4.948247 1.084120 2.477386 2.149771 4.289696 0.000000 4.655785 4.315000 5.061852 5.952043 6.185326 5.614763 4.542095 3.890018 5.260831 6.187965 6.734552 6.241775 7.608749 8.163394 7.534747 6.161085 5.366416 9.245710 8.240133 5.861572 7.228442 3.881590 3.393379 3.394041 2.152021 4.290872 2.150619 4.292541 1.083776 2.480481 2.479033 0.000000 5.574533 5.981622 5.279675 3.930229 3.227443 4.320172 6.436381 7.051500 5.981020 4.392362 3.694067 2.524100 1.486163 2.495457 3.777204 4.283535 3.810826 2.683830 4.640975 5.368075 2.425531 5.046569 6.150349 5.449644 7.355521 6.224675 6.783692 4.930402 7.632314 8.231229 7.304738 8.668958 0.000000 5.769168 5.853977 4.874469 3.524537 3.347042 4.690042 6.755674 6.880607 5.362361 5.049268 2.927396 3.089059 2.500742 3.631431 4.813175 5.123294 4.417447 3.853397 5.716663 6.175974 2.693340 5.418996 6.663271 5.466592 7.722903 6.943169 6.721058 4.734938 7.750762 8.682457 7.044015 8.727391 1.398187 0.000000 6.391474 6.956767 6.350858 4.998483 4.139426 5.048492 7.161561 8.039930 7.098600 4.886228 4.796812 3.669710 2.509835 3.059396 4.405465 5.151199 4.873281 2.834656 5.091090 6.217213 3.147242 6.169298 7.131787 6.717548 8.386393 7.041167 8.040829 6.277231 8.791607 9.180239 8.612651 9.832916 1.397516 2.406789 0.000000 6.707996 6.717251 5.650590 4.338466 4.310049 5.651911 7.706023 7.718621 6.016052 6.004984 3.578362 4.433203 3.781634 4.813224 6.083224 6.485931 5.786815 4.823458 6.926992 7.547948 3.545914 6.748367 7.975468 6.722807 8.996957 8.251579 7.911842 5.949013 8.971484 9.950412 8.145108 9.910524 2.422809 1.390197 2.781242 0.000000 5.486253 5.373895 4.294659 3.053583 3.207888 4.588660 6.513620 6.340737 4.665116 5.127904 2.360319 2.871123 2.690845 3.856471 4.826442 4.904907 4.069681 4.275728 5.776054 5.888185 2.900375 4.883387 6.211228 4.707994 7.168505 6.640731 5.916451 3.863417 7.045230 8.181245 6.144549 7.988994 2.144049 1.084502 3.385998 2.153089 0.000000 7.250569 7.697827 6.964789 5.602504 4.950801 5.952972 8.064646 8.768387 7.604962 5.868701 5.219829 4.856030 3.787677 4.397739 5.766336 6.508505 6.142375 4.055907 6.420737 7.582331 3.901725 7.365126 8.371553 7.774926 9.573318 8.334827 9.060591 7.237745 9.885443 10.388385 9.535113 10.897535 2.421758 2.778937 1.391332 2.407638 3.863247 0.000000 6.579266 7.329772 6.905741 5.611972 4.547728 5.200906 7.222377 8.405066 7.746204 4.817034 5.578066 3.901283 2.715008 2.862852 4.094786 4.967209 4.911045 2.517448 4.643105 5.975586 3.603651 6.267707 7.071795 7.016958 8.383741 6.817510 8.341081 6.717590 8.952082 9.088884 9.019356 10.008181 2.148940 3.389720 1.084617 3.865782 4.280284 2.150170 0.000000 7.393811 7.592310 6.657954 5.322353 5.025223 6.220069 8.313353 8.624287 7.124497 6.368433 4.707753 5.168322 4.287431 5.127077 6.488682 7.083983 6.530372 4.909902 7.233112 8.167919 4.071213 7.618139 8.747015 7.780442 9.849510 8.875774 9.006615 7.101140 9.968788 10.739917 9.330284 10.935355 2.801299 2.411013 2.412544 1.392606 3.396484 1.391818 3.395082 0.000000 7.130533 6.933503 5.733393 4.542119 4.832198 6.219679 8.171750 7.863725 5.905600 6.710833 3.609805 5.122102 4.645909 5.717913 6.928062 7.229180 6.437518 5.774291 7.791130 8.260789 4.222174 7.253959 8.529149 7.027449 9.447583 8.914927 8.121617 6.163023 9.268502 10.437124 8.212939 10.148458 3.402064 2.146232 3.865012 1.083804 2.478585 3.391323 4.949570 2.151048 0.000000 8.012881 8.551207 7.893038 6.552504 5.817498 6.693561 8.758035 9.618691 8.562894 6.484457 6.220577 5.762651 4.654650 5.089509 6.429335 7.265461 6.998174 4.609466 6.979398 8.317006 4.741448 8.251007 9.176736 8.746952 10.403531 9.048095 10.031097 8.259812 10.794242 11.166715 10.543291 11.809712 3.400665 3.862618 2.146355 3.391199 4.946925 1.083696 2.472214 2.149981 4.288930 0.000000 8.245277 8.384010 7.408687 6.124457 5.932101 7.115372 9.165544 9.386373 7.794359 7.278340 5.446080 6.227754 5.370904 6.185282 7.555238 8.167320 7.598003 5.904224 8.272695 9.251115 4.990956 8.650800 9.781215 8.755976 10.853878 9.922808 9.944734 8.045842 10.930761 11.745137 10.212256 11.872819 3.884773 3.393444 3.394704 2.151591 4.293171 2.150781 4.290167 1.083476 2.480186 2.478764 0.000000 0.4587538 0.1790538 0.1457344 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= 682 682 682 682 682 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -925.742504054326 -925.742504054 1 0.7864 9.217982628373e+02 -5.906000274913e+03 2.179156095980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441498361 LenY= 6441028451 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. 0.7864 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13340 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= 840000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 9.32D-14 1.00D-09 XBig12= 5.15D+02 5.90D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.32D-14 1.00D-09 XBig12= 5.13D+01 6.82D-01. 129 vectors produced by pass 2 Test12= 9.32D-14 1.00D-09 XBig12= 1.05D+00 1.26D-01. 129 vectors produced by pass 3 Test12= 9.32D-14 1.00D-09 XBig12= 1.45D-02 1.11D-02. 129 vectors produced by pass 4 Test12= 9.32D-14 1.00D-09 XBig12= 1.56D-04 1.05D-03. 129 vectors produced by pass 5 Test12= 9.32D-14 1.00D-09 XBig12= 1.57D-06 7.22D-05. 129 vectors produced by pass 6 Test12= 9.32D-14 1.00D-09 XBig12= 1.30D-08 6.59D-06. 75 vectors produced by pass 7 Test12= 9.32D-14 1.00D-09 XBig12= 9.63D-11 5.56D-07. 5 vectors produced by pass 8 Test12= 9.32D-14 1.00D-09 XBig12= 6.63D-13 5.83D-08. 3 vectors produced by pass 9 Test12= 9.32D-14 1.00D-09 XBig12= 5.41D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 986 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.45 Bohr**3. 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