Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 28-Mar-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.5574,.8374,-1.0503;1.7023,.2263,-.1086;1.997,-1.0553,.4025;3.9514,-1.1443,-1.015;1.3365,-1.502,1.1386;4.8326,-1.6723,-1.367;.5235,.9283,.2907;-.7134,.9972,.6209;2.2195,2.2493,-1.4866;1.6074,2.206,-2.3962;3.1402,2.7795,-1.7586;1.4523,3.0084,-.4183;.509,3.4573,-.7189;1.9409,3.3258,.8167;3.2813,2.8701,1.3236;3.8868,3.746,1.5905;3.1578,2.2852,2.2447;3.8442,2.2694,.6086;1.1725,4.2024,1.7666;.9106,3.6514,2.679;1.802,5.0456,2.0793;.2536,4.5933,1.3253;-2.6583,-2.9493,-.0792;-4.1305,-3.194,.9852;-4.5967,-4.1593,.7626;-3.8286,-3.1673,2.0357;-4.8501,-2.391,.8032;-1.5745,-4.3925,.2477;-2.122,-5.3236,.0673;-.7031,-4.3475,-.4113;-1.2346,-4.3642,1.2866;-3.2576,-3.1692,-1.7977;-3.9674,-2.3738,-2.0402;-2.4117,-3.1104,-2.488;-3.7488,-4.1419,-1.9033;-1.5945,-.915,.2727;3.1152,-1.7392,-.0636;3.3421,-2.7279,.3225;3.6759,.1397,-1.4974;4.3473,.6075,-2.2123;-1.8136,2.3841,1.2484;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,7,14,1,2,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-49070.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS1-2-5exo_more #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDisper 1/14=-1,18=20,19=15,26=3,38=1/1,3 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=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 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 /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 4 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4111 1.5159 1.392 1.4109 1.4288 1.0852 1.3913 1.0858 1.3994 1.399 1.2821 2.134 1.8783 1.0972 1.0967 1.5186 1.0871 1.3655 1.5038 1.5038 1.0978 1.0981 1.0904 1.0976 1.0977 1.0918 1.8331 1.8342 1.8331 2.3225 1.0948 1.0934 1.0936 1.0951 1.0934 1.0934 1.0934 1.0933 1.0948 1.0854 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 117.4069 118.9618 123.6034 120.5653 118.2721 121.1523 119.51 119.5426 120.9351 119.9018 119.6261 120.459 153.4154 107.9486 133.6982 118.3147 109.0381 109.5516 112.072 106.3663 108.7256 110.9043 116.76 124.864 117.6885 123.6006 121.5983 114.7831 109.379 110.1146 113.956 106.4444 108.319 108.3422 110.7565 109.5514 112.5453 106.6062 108.3557 108.8305 105.4284 105.4143 113.3808 105.4179 113.0458 113.3815 109.9766 109.4438 109.4974 109.5433 109.4764 108.8843 110.1328 109.3385 109.4322 109.5213 109.5044 108.8909 109.4465 109.4229 110.1036 108.8482 109.4865 109.5122 119.9389 119.7761 120.2803 120.495 119.4768 120.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 8 8 36 36 23 23 4 4 -1 -2 182.9035 estimate D2E/DX2|estimate D2E/DX2 180.2369 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -176.2689 4.8809 1.8785 -176.9718 -93.2756 150.6928 27.1483 88.6707 -27.3609 -150.9055 -0.3364 -179.1754 177.6888 -1.1501 178.9676 -2.2989 -2.2157 176.5179 141.7734 -37.0698 1.1613 -179.6247 179.8764 -0.9097 179.0503 -0.1596 0.3672 -178.8427 -179.4731 -0.6405 -0.7864 178.0462 -8.7702 173.6104 155.0206 35.0853 -85.7255 -27.0438 -146.979 92.2101 -126.1738 63.5802 -5.5686 -175.8146 111.0444 -59.2016 -4.8169 173.5587 -174.9804 3.3952 122.2362 -121.1227 0.8452 -56.2399 60.4011 -177.6309 117.1929 -125.4896 -4.272 -64.2973 53.0202 174.2378 -56.7515 63.632 -177.0862 54.4825 174.866 -65.8522 179.0717 -60.5447 58.737 55.627 176.0142 -64.7986 -55.6045 64.7827 -176.0301 -179.9855 -59.5983 59.5889 65.0149 -175.7906 -55.3795 176.2564 -64.5492 55.862 -59.5739 59.6206 -179.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 212 246 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 50 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00014674 0.00000001 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 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 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 2.65583 2.85801 2.62915 2.64555 2.79974 2.05092 2.63916 2.05239 2.64603 2.64446 2.57260 3.91638 3.68154 2.07133 2.06832 2.92590 2.05947 2.76551 2.80198 2.80209 2.08617 2.06486 2.06130 2.07894 2.07349 2.05890 3.46889 3.46990 3.46897 4.42112 2.06919 2.06678 2.06675 2.06880 2.06684 2.06671 2.06646 2.06681 2.06886 2.05245 2.05304 1.94152 2.10792 2.23352 2.09642 1.92306 2.26367 2.10662 2.07705 2.09949 2.09096 2.09016 2.10182 2.19451 2.22154 2.07632 1.98029 1.94491 1.96949 1.82797 1.87047 1.90042 1.95077 1.99846 2.05977 1.95912 2.13352 2.11788 2.03028 1.84315 1.95386 1.98916 1.87249 1.85925 1.93700 1.91756 1.89549 1.97653 1.84629 1.89186 1.93167 1.83245 1.82966 2.00581 1.82735 1.96891 1.98252 1.92562 1.91091 1.90941 1.91010 1.90947 1.89810 1.92823 1.90634 1.91076 1.91049 1.91020 1.89753 1.90965 1.90951 1.92520 1.89777 1.91086 1.91061 2.10526 2.08625 2.09156 2.07683 2.10273 2.10352 3.12002 3.15956 -3.07202 0.06133 0.04815 -3.10168 -1.87036 2.30741 0.18162 1.29458 -0.81084 -2.93663 -0.01655 3.14045 3.09971 -0.02647 3.08682 -0.04680 -0.04473 3.10484 2.66206 -0.48879 0.01510 3.14028 -3.11855 0.00662 3.13409 0.00897 0.01622 -3.10891 -3.13334 -0.00717 -0.01546 3.11072 -0.05144 -3.07778 2.67233 0.56589 -1.50101 -0.59067 -2.69711 1.51917 -2.45805 1.45933 -0.37591 -2.74171 1.68712 -0.67868 -0.43836 2.64216 -2.82057 0.25995 1.51747 -2.73356 -0.51719 -1.56593 0.46622 2.68259 1.80205 -2.46936 -0.31610 -1.39717 0.61461 2.76786 -0.95723 1.14597 -3.05870 0.96331 3.06651 -1.13816 -3.13090 -1.02769 1.05082 0.97061 3.07303 -1.13428 -0.95159 1.15082 -3.05648 -3.11576 -1.01335 1.06253 1.15001 -3.05577 -0.95308 3.07423 -1.13154 0.97115 -1.05351 1.02390 3.12659 0.00002 -0.00011 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00014 0.00006 0.00008 -0.00005 -0.00002 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00016 0.00003 -0.00011 0.00009 0.00006 0.00006 -0.00021 -0.00001 0.00006 0.00005 0.00009 -0.00017 0.00007 -0.00018 0.00001 0.00017 -0.00004 0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00014 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00003 0.00003 0.00006 -0.00001 0.00002 -0.00002 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0.00003 0.00005 0.00000 0.00005 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00006 0.00005 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00003 2.65587 2.85801 2.62915 2.64555 2.79970 2.05092 2.63916 2.05239 2.64602 2.64446 2.57259 3.91635 3.68151 2.07133 2.06832 2.92590 2.05946 2.76547 2.80198 2.80213 2.08621 2.06485 2.06127 2.07893 2.07350 2.05891 3.46887 3.46990 3.46896 4.42113 2.06919 2.06678 2.06675 2.06879 2.06684 2.06671 2.06646 2.06681 2.06886 2.05245 2.05303 1.94155 2.10789 2.23352 2.09644 1.92308 2.26363 2.10662 2.07705 2.09949 2.09096 2.09014 2.10184 2.19461 2.22149 2.07631 1.98034 1.94492 1.96949 1.82798 1.87046 1.90041 1.95078 1.99850 2.05966 1.95916 2.13349 2.11791 2.03027 1.84309 1.95386 1.98922 1.87248 1.85925 1.93700 1.91759 1.89550 1.97650 1.84627 1.89185 1.93170 1.83246 1.82966 2.00589 1.82736 1.96887 1.98246 1.92559 1.91092 1.90942 1.91010 1.90947 1.89808 1.92826 1.90631 1.91077 1.91050 1.91020 1.89753 1.90964 1.90949 1.92522 1.89777 1.91086 1.91061 2.10525 2.08626 2.09156 2.07683 2.10275 2.10350 3.12002 3.15952 -3.07206 0.06132 0.04813 -3.10168 -1.87034 2.30743 0.18163 1.29459 -0.81084 -2.93664 -0.01655 3.14045 3.09974 -0.02645 3.08682 -0.04678 -0.04475 3.10483 2.66200 -0.48883 0.01509 3.14026 -3.11855 0.00663 3.13410 0.00897 0.01622 -3.10891 -3.13335 -0.00716 -0.01545 3.11073 -0.05137 -3.07769 2.67234 0.56588 -1.50098 -0.59066 -2.69713 1.51920 -2.45809 1.45931 -0.37594 -2.74172 1.68708 -0.67870 -0.43839 2.64211 -2.82057 0.25993 1.51750 -2.73358 -0.51716 -1.56588 0.46622 2.68264 1.80208 -2.46933 -0.31606 -1.39716 0.61461 2.76788 -0.95723 1.14598 -3.05870 0.96333 3.06653 -1.13814 -3.13090 -1.02769 1.05082 0.97060 3.07302 -1.13430 -0.95162 1.15080 -3.05652 -3.11570 -1.01329 1.06258 1.15005 -3.05574 -0.95305 3.07429 -1.13150 0.97119 -1.05353 1.02387 3.12656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000042 0.000563 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.561700e-07 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 1 1 1 2 2 3 3 4 4 4 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4054 1.5124 1.3913 1.4 1.4816 1.0853 1.3966 1.0861 1.4002 1.3994 1.3614 2.0725 1.9482 1.0961 1.0945 1.5483 1.0898 1.4634 1.4827 1.4828 1.104 1.0927 1.0908 1.1001 1.0972 1.0895 1.8357 1.8362 1.8357 2.3396 1.095 1.0937 1.0937 1.0948 1.0937 1.0937 1.0935 1.0937 1.0948 1.0861 1.0864 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.2407 120.7749 127.9711 120.1158 110.1835 129.6987 120.7002 119.0061 120.2921 119.8035 119.7575 120.4251 125.736 127.2847 118.9644 113.4622 111.4352 112.8434 104.7352 107.1698 108.8863 111.771 114.5033 118.016 112.2495 122.2417 121.3455 116.3267 105.6047 111.9478 113.9706 107.2859 106.5273 110.9819 109.8681 108.6038 113.2469 105.7848 108.3955 110.6768 104.9919 104.8317 114.9247 104.6994 112.8103 113.59 110.3299 109.4869 109.4012 109.4404 109.4044 108.7531 110.4797 109.2251 109.4783 109.4631 109.4466 108.7202 109.4146 109.4071 110.3059 108.7341 109.4844 109.4697 120.6226 119.5334 119.8374 118.9934 120.4777 120.523 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 8 36 23 4 -1 178.7638 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -176.0138 3.5142 2.7589 -177.7132 -107.1636 132.2048 10.4059 74.1741 -46.4575 -168.2564 -0.9484 179.9346 177.6004 -1.5166 176.8615 -2.6817 -2.5626 177.8942 152.5251 -28.0056 0.865 179.9245 -178.68 0.3795 179.5704 0.5137 0.9292 -178.1274 -179.5273 -0.4108 -0.8856 178.231 -2.9473 -176.3439 153.1133 32.423 -86.0017 -33.843 -154.5332 87.042 -140.8361 83.6134 -21.5381 -157.0886 96.6649 -38.8856 -25.1163 151.3847 -161.607 14.894 86.9448 -156.6214 -29.633 -89.7213 26.7125 153.7009 103.2496 -141.484 -18.1114 -80.0521 35.2143 158.5869 -54.8452 65.6595 -175.2508 55.1936 175.6984 -65.2119 -179.3871 -58.8823 60.2074 55.6119 176.0714 -64.9895 -54.5223 65.9372 -175.1237 -178.5202 -58.0607 60.8785 65.8905 -175.0828 -54.6077 176.1406 -64.8326 55.6425 -60.3617 58.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0507821160 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 500.01551099999995 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0.000000 1.405406 0.000000 2.430941 1.399965 0.000000 2.404447 2.788802 2.429664 0.000000 3.418447 2.165456 1.085298 3.413045 0.000000 3.389892 3.874859 3.409950 1.086078 4.304992 0.000000 2.367911 1.481557 2.608565 4.254485 2.908129 5.339230 0.000000 3.629588 2.530673 3.214668 5.250641 3.075438 6.325416 1.361362 0.000000 1.512391 2.408857 3.729950 3.851800 4.571635 4.754065 2.466071 3.727919 0.000000 2.168039 3.067959 4.350068 4.318948 5.190257 5.148514 3.037558 4.101240 1.096100 0.000000 2.184150 3.239397 4.465995 4.233710 5.344206 5.007644 3.359335 4.654268 1.094507 1.762864 0.000000 2.424013 2.435912 3.800795 4.767957 4.330507 5.789015 1.581476 2.643822 1.548321 2.167352 2.202800 0.000000 3.325692 3.327691 4.679794 5.697145 5.123265 6.710404 2.225542 2.845253 2.232646 2.385851 2.835612 1.089827 0.000000 3.202283 3.024781 4.162685 5.279866 4.538432 6.277132 2.230968 3.132261 2.582174 3.453093 2.763399 1.463445 2.130067 0.000000 3.221958 3.184854 4.024987 4.808302 4.473547 5.692213 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5.436274 8.926713 9.285670 9.857801 8.030477 8.251761 8.145405 8.616369 9.706858 8.521156 8.363919 8.265345 7.435851 9.138719 8.517067 2.430075 1.093691 1.786692 0.000000 8.466101 7.175544 6.819102 9.015693 5.958628 9.849431 6.682362 5.446126 8.982190 9.142322 9.991925 8.079015 8.093056 8.438620 9.162847 10.205802 9.223220 8.964983 8.521233 7.796828 9.496931 8.554735 2.428899 1.093678 1.786284 1.778030 0.000000 6.855506 5.648115 4.631033 6.391910 3.769446 6.961895 6.007960 5.390223 7.946462 8.270091 8.875081 7.577567 8.061404 7.940172 8.119685 9.134360 8.256997 7.497148 8.603394 8.035064 9.478869 9.002983 1.836194 2.912917 3.056938 3.140038 3.873881 0.000000 7.881613 6.709836 5.668450 7.282125 4.836906 7.762536 7.081684 6.426981 8.990537 9.271672 9.928106 8.647667 9.103804 9.031845 9.209074 10.222133 9.331351 8.573435 9.674675 9.083117 10.553992 10.054355 2.444736 3.065910 2.806007 3.403945 4.063416 1.094760 0.000000 6.206835 5.122809 4.020154 5.504312 3.331056 6.000888 5.714101 5.314926 7.402472 7.699028 8.311806 7.235625 7.789117 7.693533 7.795059 8.749702 8.037079 7.067720 8.525278 8.076537 9.389308 8.948781 2.427017 3.872949 4.058646 4.151200 4.740002 1.093722 1.786798 0.000000 6.885249 5.613558 4.538327 6.430230 3.554540 7.021272 5.955109 5.369796 7.983182 8.441142 8.843465 7.526571 8.082455 7.687003 7.745488 8.789202 7.750258 7.152354 8.285321 7.637630 9.086443 8.783731 2.430419 3.133821 3.383926 2.967563 4.149823 1.093656 1.786562 1.777672 0.000000 7.286500 6.245652 5.743211 7.367369 5.177763 8.022874 6.254436 5.402173 8.047138 8.004353 9.115969 7.658370 7.789974 8.421779 9.041939 9.981033 9.405917 8.556037 8.996299 8.569605 10.032022 9.054715 1.835701 2.909398 3.055759 3.871956 3.130648 2.907236 3.049623 3.132248 3.869805 0.000000 7.556471 6.550182 6.264521 7.937173 5.749145 8.658705 6.340971 5.376472 8.129305 7.995176 9.217761 7.643420 7.620825 8.467864 9.249328 10.166112 9.639612 8.867308 8.927588 8.521944 9.995878 8.857495 2.429013 3.137095 3.394756 4.150835 2.964617 3.869919 4.053877 4.144068 4.739896 1.093524 0.000000 6.699886 5.797922 5.291056 6.636279 4.898496 7.228553 5.991937 5.342681 7.526607 7.422345 8.587015 7.337315 7.519542 8.213182 8.780805 9.658600 9.245636 8.212638 8.944251 8.632768 9.972525 9.018492 2.429040 3.870932 4.053563 4.740478 4.147200 3.124550 3.371211 2.954990 4.142292 1.093707 1.777706 0.000000 8.251891 7.206107 6.580487 8.130150 5.962960 8.703126 7.285944 6.436029 9.081658 9.051110 10.141168 8.718140 8.875172 9.442343 10.002476 10.958847 10.323692 9.481620 10.010143 9.537481 11.032280 10.096392 2.441974 3.050347 2.791787 4.052447 3.378221 3.056334 2.793837 3.395751 4.053969 1.094793 1.786899 1.786886 0.000000 4.800755 3.511350 3.390905 5.633983 2.766253 6.593328 3.092998 2.072461 5.361249 5.631974 6.360048 4.590091 4.831117 5.075354 5.746393 6.741156 6.029389 5.450985 5.556002 5.086652 6.565015 5.736946 2.339558 3.530285 4.490576 3.668375 3.678900 3.489412 4.460708 3.604395 3.634361 3.504387 3.647555 3.631984 4.470786 0.000000 2.782924 2.409662 1.396582 1.400220 2.158098 2.156823 3.836102 4.569952 4.282988 4.840475 4.855321 4.773204 5.702140 5.163583 4.762308 5.406112 5.295195 3.742715 6.479966 6.493134 7.091195 7.102964 5.608321 7.241632 7.853068 7.245267 7.836618 5.093602 6.013462 4.265200 5.055711 6.370081 7.016792 5.757377 7.096175 4.602918 0.000000 3.868834 3.394467 2.150691 2.157211 2.479413 2.480427 4.744477 5.308216 5.367594 5.914507 5.921832 5.795902 6.717870 6.100716 5.618936 6.297510 6.018458 4.591853 7.354585 7.261290 7.948476 8.020522 5.559404 7.146993 7.637129 7.130505 7.865391 4.699960 5.515814 3.821619 4.620666 6.338302 7.118717 5.747601 6.923929 4.979992 1.086110 0.000000 1.391286 2.431417 2.820351 1.399387 3.905361 2.155583 3.686906 4.877187 2.610028 3.049711 2.915244 3.780325 4.662998 4.434417 4.116592 4.321907 5.018118 3.226117 5.911982 6.335527 6.416836 6.386287 7.264005 8.929614 9.662739 9.001829 9.306979 7.181174 8.137702 6.374859 7.241711 7.794064 8.194129 7.078990 8.672183 5.726819 2.429707 3.410986 0.000000 2.156220 3.417467 3.906620 2.163999 4.991468 2.490236 4.522774 5.765341 2.884356 3.142870 2.880839 4.296663 5.092805 4.973401 4.621676 4.573210 5.577119 3.830954 6.442405 7.002270 6.849972 6.860199 8.284715 9.969642 10.698205 10.067802 10.317461 8.216080 9.149298 7.375776 8.306372 8.710784 9.074547 7.941845 9.589168 6.731425 3.416059 4.310069 1.086421 0.000000 5.144935 4.300296 5.140063 7.071523 4.965361 8.154005 2.866611 1.948186 4.724018 4.938836 5.508760 3.315489 2.905623 3.605762 4.905420 5.676416 5.187269 5.253549 3.320590 3.021412 4.379792 2.972160 5.500918 6.083527 7.160313 6.026204 5.739549 6.813097 7.767791 6.935440 6.782378 6.388567 6.060558 6.528030 7.408764 3.362374 6.491601 7.249942 6.498874 7.252586 0.000000 0.2905416 0.1573548 0.1119630 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 352 352 352 352 352 MxSgAt= 41 MxSgA2= 41. 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 -4.83604915e-01 -1.98278995e+00 -1.19566661e-01 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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 0.000051954 -0.000187630 0.000028489 -0.000119976 0.000220757 0.000055440 -0.000038522 0.000258178 -0.000059055 -0.000233166 0.000046344 0.000129086 -0.000050300 -0.000013993 0.000029304 -0.000020864 -0.000013001 0.000005531 -0.000033336 0.000660176 0.000005681 0.000390448 -0.000150936 -0.000108229 0.000122431 0.000151560 -0.000006514 0.000012546 0.000026318 -0.000003314 -0.000110909 -0.000028953 0.000029970 -0.000424418 -0.000501052 -0.000097309 0.000009444 -0.000015741 0.000001999 -0.000018093 -0.000111044 0.000230655 0.000017343 -0.000073524 0.000100584 -0.000070640 -0.000045142 -0.000058094 0.000015607 0.000023348 -0.000027546 -0.000031394 0.000019652 0.000030480 -0.000225113 -0.000194354 0.000035890 0.000013219 0.000031214 -0.000055971 0.000091818 0.000070989 0.000025959 0.000006791 -0.000039947 0.000016841 0.000125514 0.000075282 0.000055077 -0.000186029 0.000069146 -0.000102797 -0.000004206 -0.000013924 -0.000000860 0.000046551 0.000008258 0.000061994 0.000120842 -0.000112218 0.000018648 -0.000125490 -0.000127878 -0.000044040 0.000083708 0.000089629 0.000032977 0.000014106 0.000008752 -0.000009014 0.000004665 -0.000010037 0.000000283 -0.000081038 -0.000090749 -0.000076770 -0.000002867 0.000001126 -0.000006821 0.000061565 0.000036073 -0.000020691 -0.000030231 -0.000003148 0.000006355 0.000057260 0.000295372 0.000284768 0.000130891 -0.000099646 -0.000113987 -0.000029699 -0.000023575 0.000027286 0.000345498 -0.000030821 -0.000313749 -0.000102208 -0.000055137 0.000102137 0.000216298 -0.000149723 -0.000210674 0.000660176 0.000137753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.15202998397 -1113.15202998456 -0.000000000581 -1113.15202998446 0.000000000091 -1113.15202998470 -0.000000000239 -1113.15202998471 -0.000000000004 -1113.15202998 5 1.009116598705e+03 -5.921717933405e+03 2.110353957356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT64836.200S 2022-03-28T14:16:37.000 Mulliken charges: 1 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.142873 0.084938 -0.144397 -0.113299 0.198806 0.168959 0.175591 -0.367253 -0.359804 0.195310 0.187775 -0.244528 0.172754 0.229836 -0.522805 0.185630 0.186184 0.175454 -0.511782 0.183343 0.177679 0.176081 0.667970 -0.657447 0.210368 0.222211 0.223195 -0.657355 0.210506 0.221619 0.221187 -0.654800 0.222005 0.221685 0.210177 -0.040353 -0.153635 0.168358 -0.198511 0.164959 0.020518 1.00000 -10.22067 -10.21947 -10.21803 -10.21787 -10.21539 -10.20730 -10.20541 -10.20443 -10.20363 -10.20174 -10.20147 -10.20118 -6.60817 -4.76969 -4.76967 -4.76738 -4.17779 -2.36650 -2.34495 -2.34410 -0.92496 -0.87472 -0.83475 -0.81583 -0.79885 -0.78077 -0.75538 -0.74698 -0.73488 -0.72060 -0.72014 -0.67964 -0.64308 -0.60530 -0.58097 -0.57607 -0.56141 -0.52086 -0.50572 -0.50265 -0.49407 -0.47588 -0.46617 -0.46382 -0.45548 -0.45515 -0.44851 -0.44490 -0.44025 -0.43539 -0.42966 -0.42886 -0.42397 -0.41839 -0.41468 -0.41057 -0.39807 -0.38894 -0.38247 -0.37365 -0.37259 -0.36904 -0.35838 -0.35806 -0.33111 -0.32432 -0.32160 -0.31797 -0.31615 -0.30121 -0.28681 -0.27143 -0.25979 -0.24251 -0.13497 -0.06363 -0.03504 -0.02125 -0.01806 -0.01501 -0.00694 0.01795 0.02742 0.04467 0.05142 0.05562 0.08137 0.08691 0.08992 0.09502 0.09638 0.09773 0.10598 0.11035 0.11173 0.11786 0.12197 0.12430 0.13415 0.14023 0.14196 0.14531 0.14736 0.15261 0.16112 0.16496 0.16647 0.17030 0.17399 0.17877 0.18268 0.18681 0.19135 0.19622 0.20243 0.20726 0.21257 0.22764 0.23516 0.24129 0.25075 0.25748 0.26069 0.28091 0.29343 0.32114 0.32693 0.32708 0.33362 0.36263 0.37250 0.39298 0.39560 0.39607 0.43793 0.44164 0.45632 0.46589 0.47516 0.48292 0.49024 0.49489 0.49778 0.51243 0.52772 0.53324 0.53572 0.54051 0.55428 0.56393 0.56530 0.57712 0.58702 0.58916 0.59490 0.59961 0.60554 0.60934 0.61515 0.62466 0.62738 0.63008 0.63567 0.64716 0.65294 0.66376 0.67100 0.67609 0.68725 0.68828 0.69094 0.70237 0.70848 0.71238 0.72812 0.73414 0.74445 0.75986 0.77679 0.78797 0.78903 0.79719 0.80108 0.80529 0.81041 0.81714 0.82429 0.83281 0.84032 0.84166 0.84846 0.85284 0.85989 0.86265 0.86921 0.87370 0.88497 0.88633 0.89259 0.89822 0.90408 0.91198 0.91589 0.92009 0.92857 0.93015 0.93484 0.94691 0.95142 0.95653 0.97193 0.97926 0.98679 1.00200 1.00875 1.02228 1.03052 1.03459 1.05158 1.06055 1.07450 1.10114 1.12069 1.12900 1.13932 1.15616 1.17010 1.20815 1.22788 1.24548 1.26524 1.27658 1.30276 1.31577 1.32746 1.34068 1.36257 1.37075 1.37959 1.38965 1.41185 1.41771 1.42911 1.45655 1.46782 1.48793 1.50667 1.53557 1.56939 1.62264 1.65871 1.67085 1.67586 1.68444 1.71592 1.72066 1.73301 1.75943 1.76360 1.79334 1.80182 1.80989 1.82363 1.85107 1.85973 1.87021 1.87412 1.89270 1.90778 1.91172 1.93644 1.95662 1.97584 2.00209 2.01467 2.01948 2.03673 2.06821 2.08188 2.09011 2.10281 2.11615 2.13589 2.15723 2.19170 2.19747 2.20756 2.20872 2.21550 2.22047 2.22639 2.23363 2.23983 2.24232 2.24376 2.25859 2.25892 2.26315 2.27050 2.28542 2.28741 2.30734 2.35428 2.36486 2.42600 2.45888 2.46893 2.49839 2.52396 2.54140 2.58956 2.63868 2.64626 2.70003 2.70641 2.72987 2.76368 2.76887 2.79235 2.81922 2.84489 2.90238 2.97588 3.17385 3.40988 19.77841 43.62943 43.69075 43.90162 87.89812 Mulliken charges: 1 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.094542 0.112023 -0.180405 -0.134877 0.195683 0.157253 0.014997 -0.273677 -0.338721 0.200486 0.186256 -0.221807 0.206408 0.273789 -0.531353 0.235383 0.214260 0.222515 -0.526401 0.243779 0.221075 0.211560 0.653090 -0.656354 0.204592 0.217288 0.218290 -0.657832 0.205192 0.217626 0.216269 -0.653762 0.217834 0.217851 0.204560 -0.091070 -0.153028 0.157308 -0.187397 0.156410 -0.069634 1.00000 9.84006519e-01 1.90463111e-01 8.67083992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5011 0.4841 2.2039 3.3685 -101.4764 -78.8759 -133.5581 40.1465 1.0492 8.7243 3.1604 25.7609 -28.9213 40.1465 1.0492 8.7243 4.2402 -5.6592 4.6588 -8.4788 -37.8868 -14.3126 13.8882 19.3130 35.2561 18.3879 -4502.9188 -4203.7208 -982.1657 -743.0287 192.0487 -631.8169 -112.7408 298.7823 -218.3256 -1258.6913 -918.7222 -885.8637 -34.3443 142.6228 -269.6318 0 -1113.15203 3.241E-9 3.089E-5 2.3496785,19.152596,-21.5022745,29.8479724,0.7800586,6.4863001 C01 [X(C16H22Au1Br1P1)] 0.5931144 0.459978 0.8933718 0.000007721 0.000041541 0.000019132 -0.000042227 0.000070224 0.000066922 0.000033708 -0.000026067 -0.000002240 -0.000022543 0.000009430 -0.000012408 0.000011978 -0.000002800 -0.000006582 0.000006843 0.000009593 -0.000015814 0.000007584 0.000052757 -0.000106604 -0.000112486 -0.000010554 0.000057425 0.000036260 -0.000053684 -0.000033548 -0.000002751 0.000015995 0.000014752 -0.000012439 -0.000021840 0.000043053 0.000037588 0.000039444 0.000005654 -0.000041357 -0.000068960 -0.000001149 0.000079192 0.000096302 0.000081310 -0.000035546 -0.000048061 -0.000044534 0.000021090 0.000017545 -0.000051403 0.000033585 -0.000017162 -0.000001434 -0.000017831 -0.000032816 0.000003654 -0.000023911 -0.000031155 -0.000031005 0.000006018 -0.000033646 0.000013158 0.000011550 0.000002864 0.000008799 -0.000002798 -0.000017915 0.000004181 -0.000025603 -0.000049946 -0.000038063 0.000003810 -0.000005034 0.000012013 0.000010075 0.000008410 -0.000006382 0.000006817 0.000003433 0.000002576 0.000005370 0.000010408 0.000013173 -0.000006594 -0.000003344 -0.000010856 -0.000008290 -0.000008842 -0.000001398 0.000000549 -0.000003240 -0.000003129 0.000006097 0.000004261 -0.000001383 -0.000001267 -0.000001283 0.000000686 -0.000014763 0.000002711 0.000000544 -0.000014434 0.000012832 0.000004911 -0.000005607 0.000011796 0.000006088 -0.000001422 0.000020975 0.000026345 -0.000004600 -0.000011495 -0.000005016 -0.000002803 0.000001684 -0.000014069 0.000012135 0.000001011 -0.000020932 0.000001667 -0.000009709 -0.000013124 0.000059636 0.000024337 0.000036695 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.752,.9431,-1.1931;1.7537,.3612,-.3932;1.8452,-.9864,-.025;3.8804,-1.1751,-1.3386;1.1069,-1.4322,.6337;4.7057,-1.7799,-1.7031;.7183,1.366,-.0564;-.5883,1.1,.2181;2.5052,2.4225,-1.3877;2.1618,2.6408,-2.4054;3.3989,3.0292,-1.2111;1.3712,2.7669,-.3914;.6324,3.4711,-.7734;1.7379,3.0474,.9973;2.9767,2.5123,1.6119;3.7674,3.2443,1.3717;2.9027,2.4599,2.7008;3.301,1.5575,1.196;.921,3.9503,1.8436;.3118,3.3581,2.5424;1.5951,4.5491,2.4688;.2563,4.5941,1.2685;-2.5631,-2.8417,.0564;-4.018,-3.047,1.1566;-4.4339,-4.0547,1.0532;-3.7163,-2.8826,2.1949;-4.7811,-2.3099,.8912;-1.431,-4.2163,.5042;-1.9438,-5.1794,.4146;-.5646,-4.2012,-.163;-1.0843,-4.0827,1.5328;-3.1769,-3.271,-1.6195;-3.9172,-2.5311,-1.9361;-2.3426,-3.258,-2.3266;-3.6344,-4.2657,-1.6133;-1.5316,-.7447,.1668;2.9088,-1.7503,-.5106;2.9888,-2.7963,-.2294;3.8108,.181,-1.6768;4.5793,.6355,-2.2957;-1.8079,2.5863,.5324;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.752,.9431,-1.1931;1.7537,.3612,-.3932;1.8452,-.9864,-.025;3.8804,-1.1751,-1.3386;1.1069,-1.4322,.6337;4.7057,-1.7799,-1.7031;.7183,1.366,-.0564;-.5883,1.1,.2181;2.5052,2.4225,-1.3877;2.1618,2.6408,-2.4054;3.3989,3.0292,-1.2111;1.3712,2.7669,-.3914;.6324,3.4711,-.7734;1.7379,3.0474,.9973;2.9767,2.5123,1.6119;3.7674,3.2443,1.3717;2.9027,2.4599,2.7008;3.301,1.5575,1.196;.921,3.9503,1.8436;.3118,3.3581,2.5424;1.5951,4.5491,2.4688;.2563,4.5941,1.2685;-2.5631,-2.8417,.0564;-4.018,-3.047,1.1566;-4.4339,-4.0547,1.0532;-3.7163,-2.8826,2.1949;-4.7811,-2.3099,.8912;-1.431,-4.2163,.5042;-1.9438,-5.1794,.4146;-.5646,-4.2012,-.163;-1.0843,-4.0827,1.5328;-3.1769,-3.271,-1.6195;-3.9172,-2.5311,-1.9361;-2.3426,-3.258,-2.3266;-3.6344,-4.2657,-1.6133;-1.5316,-.7447,.1668;2.9088,-1.7503,-.5106;2.9888,-2.7963,-.2294;3.8108,.181,-1.6768;4.5793,.6355,-2.2957;-1.8079,2.5863,.5324;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS1-2-5exo_more.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 1 1 1 2 2 3 3 4 4 4 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4054 1.5124 1.3913 1.4 1.4816 1.0853 1.3966 1.0861 1.4002 1.3994 1.3614 2.0725 1.9482 1.0961 1.0945 1.5483 1.0898 1.4634 1.4827 1.4828 1.104 1.0927 1.0908 1.1001 1.0972 1.0895 1.8357 1.8362 1.8357 2.3396 1.095 1.0937 1.0937 1.0948 1.0937 1.0937 1.0935 1.0937 1.0948 1.0861 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.2407 120.7749 127.9711 120.1158 110.1835 129.6987 120.7002 119.0061 120.2921 119.8035 119.7575 120.4251 125.736 127.2847 118.9644 113.4622 111.4352 112.8434 104.7352 107.1698 108.8863 111.771 114.5033 118.016 112.2495 122.2417 121.3455 116.3267 105.6047 111.9478 113.9706 107.2859 106.5273 110.9819 109.8681 108.6038 113.2469 105.7848 108.3955 110.6768 104.9919 104.8317 114.9247 104.6994 112.8103 113.59 110.3299 109.4869 109.4012 109.4404 109.4044 108.7531 110.4797 109.2251 109.4783 109.4631 109.4466 108.7202 109.4146 109.4071 110.3059 108.7341 109.4844 109.4697 120.6226 119.5334 119.8374 118.9934 120.4777 120.523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 8 8 36 36 23 23 4 4 -1 -2 178.7638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0292 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -176.0138 3.5142 2.7589 -177.7132 -107.1636 132.2048 10.4059 74.1741 -46.4575 -168.2564 -0.9484 179.9346 177.6004 -1.5166 176.8615 -2.6817 -2.5626 177.8942 152.5251 -28.0056 0.865 179.9245 -178.68 0.3795 179.5704 0.5137 0.9292 -178.1274 -179.5273 -0.4108 -0.8856 178.231 -2.9473 -176.3439 153.1133 32.423 -86.0017 -33.843 -154.5332 87.042 -140.8361 83.6134 -21.5381 -157.0886 96.6649 -38.8856 -25.1163 151.3847 -161.607 14.894 86.9448 -156.6214 -29.633 -89.7213 26.7125 153.7009 103.2496 -141.484 -18.1114 -80.0521 35.2143 158.5869 -54.8452 65.6595 -175.2508 55.1936 175.6984 -65.2119 -179.3871 -58.8823 60.2074 55.6119 176.0714 -64.9895 -54.5223 65.9372 -175.1237 -178.5202 -58.0607 60.8785 65.8905 -175.0828 -54.6077 176.1406 -64.8326 55.6425 -60.3617 58.6651 179.1402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00068 0.00138 0.00168 0.00188 0.00221 0.00284 0.00559 0.00816 0.01200 0.01313 0.01719 0.01773 0.01909 0.01939 0.02059 0.02156 0.02343 0.02504 0.02773 0.02818 0.03115 0.03444 0.03483 0.04030 0.04065 0.04138 0.04212 0.04240 0.04369 0.04655 0.04722 0.04969 0.05260 0.05563 0.05661 0.05835 0.06115 0.07058 0.07664 0.07757 0.09062 0.09486 0.09986 0.10406 0.10547 0.11168 0.11432 0.11442 0.11610 0.11676 0.11691 0.11958 0.12235 0.12364 0.12491 0.12536 0.12743 0.12855 0.13074 0.13482 0.13816 0.14577 0.15185 0.15344 0.15561 0.15845 0.16997 0.17726 0.19059 0.19262 0.19382 0.20009 0.20649 0.21599 0.21635 0.21684 0.22155 0.24364 0.27331 0.28106 0.28958 0.31270 0.32359 0.32918 0.33315 0.33518 0.34095 0.34268 0.34307 0.34315 0.34328 0.34507 0.34531 0.34542 0.34588 0.34864 0.35045 0.35065 0.35094 0.35115 0.35121 0.35572 0.36048 0.36113 0.36343 0.36440 0.36648 0.41623 0.43766 0.45485 0.45978 0.47514 0.50825 0.58470 0.87157 1.53975 4.95784 Angle between quadratic step and forces= 79.95 degrees. 1 2 3 0.01798685 0.00026036 0.00000007 0.00023911 0.00000093 0.00000093 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 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 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 2.65583 2.85801 2.62915 2.64555 2.79974 2.05092 2.63916 2.05239 2.64603 2.64446 2.57260 3.91638 3.68154 2.07133 2.06832 2.92590 2.05947 2.76551 2.80198 2.80209 2.08617 2.06486 2.06130 2.07894 2.07349 2.05890 3.46889 3.46990 3.46897 4.42112 2.06919 2.06678 2.06675 2.06880 2.06684 2.06671 2.06646 2.06681 2.06886 2.05245 2.05304 1.94152 2.10792 2.23352 2.09642 1.92306 2.26367 2.10662 2.07705 2.09949 2.09096 2.09016 2.10182 2.19451 2.22154 2.07632 1.98029 1.94491 1.96949 1.82797 1.87047 1.90042 1.95077 1.99846 2.05977 1.95912 2.13352 2.11788 2.03028 1.84315 1.95386 1.98916 1.87249 1.85925 1.93700 1.91756 1.89549 1.97653 1.84629 1.89186 1.93167 1.83245 1.82966 2.00581 1.82735 1.96891 1.98252 1.92562 1.91091 1.90941 1.91010 1.90947 1.89810 1.92823 1.90634 1.91076 1.91049 1.91020 1.89753 1.90965 1.90951 1.92520 1.89777 1.91086 1.91061 2.10526 2.08625 2.09156 2.07683 2.10273 2.10352 3.12002 3.15956 -3.07202 0.06133 0.04815 -3.10168 -1.87036 2.30741 0.18162 1.29458 -0.81084 -2.93663 -0.01655 3.14045 3.09971 -0.02647 3.08682 -0.04680 -0.04473 3.10484 2.66206 -0.48879 0.01510 3.14028 -3.11855 0.00662 3.13409 0.00897 0.01622 -3.10891 -3.13334 -0.00717 -0.01546 3.11072 -0.05144 -3.07778 2.67233 0.56589 -1.50101 -0.59067 -2.69711 1.51917 -2.45805 1.45933 -0.37591 -2.74171 1.68712 -0.67868 -0.43836 2.64216 -2.82057 0.25995 1.51747 -2.73356 -0.51719 -1.56593 0.46622 2.68259 1.80205 -2.46936 -0.31610 -1.39717 0.61461 2.76786 -0.95723 1.14597 -3.05870 0.96331 3.06651 -1.13816 -3.13090 -1.02769 1.05082 0.97061 3.07303 -1.13428 -0.95159 1.15082 -3.05648 -3.11576 -1.01335 1.06253 1.15001 -3.05577 -0.95308 3.07423 -1.13154 0.97115 -1.05351 1.02390 3.12659 0.00002 -0.00011 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00014 0.00006 0.00008 -0.00005 -0.00002 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00016 0.00003 -0.00011 0.00009 0.00006 0.00006 -0.00021 -0.00001 0.00006 0.00005 0.00009 -0.00017 0.00007 -0.00018 0.00001 0.00017 -0.00004 0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00014 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00003 0.00003 0.00006 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00022 0.00000 0.00027 -0.00073 -0.00005 -0.00008 0.00002 0.00008 -0.00004 -0.00034 0.00049 -0.00012 -0.00011 -0.00007 0.00042 0.00006 0.00020 -0.00050 -0.00108 0.00021 -0.00060 0.00093 0.00014 0.00031 -0.00024 -0.00008 0.00010 -0.00001 0.00032 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00014 0.00008 0.00006 -0.00012 0.00030 -0.00018 -0.00023 0.00006 0.00017 0.00001 -0.00014 0.00011 0.00009 -0.00158 0.00005 0.00107 0.00071 -0.00106 0.00005 0.00045 0.00090 -0.00100 0.00040 -0.00260 0.00015 -0.00309 0.00048 0.00265 0.00086 0.00228 -0.00295 0.00347 -0.00290 -0.00053 -0.00103 -0.00061 0.00092 -0.00039 0.00105 -0.00004 -0.00019 -0.00030 0.00011 0.00001 0.00044 -0.00012 -0.00027 0.00002 -0.00006 0.00019 0.00009 0.00003 -0.00005 0.00017 -0.00009 -0.00002 0.00002 -0.00002 0.00006 0.00010 -0.00021 0.00001 -0.00010 0.00014 -0.00008 0.00005 0.00004 -0.00006 0.00017 -0.00012 -0.00078 0.00353 0.00126 0.00034 0.00069 -0.00023 -0.00124 -0.00158 0.00021 -0.00062 -0.00096 0.00083 -0.00039 -0.00006 -0.00107 -0.00073 -0.00032 -0.00056 0.00081 0.00057 0.00068 -0.00036 0.00014 0.00009 -0.00010 -0.00015 -0.00030 -0.00025 0.00016 0.00021 0.00042 0.00008 -0.00003 -0.00037 -0.01128 -0.00612 0.00621 0.00483 0.00532 -0.00080 -0.00219 -0.00170 0.00179 0.00416 0.00308 0.00546 0.00360 0.00598 -0.00012 0.00066 0.00206 0.00285 -0.04001 -0.03420 -0.03545 -0.04070 -0.03489 -0.03613 0.00999 0.00863 0.00876 0.01054 0.00918 0.00931 -0.00111 -0.00102 -0.00101 -0.00128 -0.00120 -0.00118 -0.00160 -0.00151 -0.00149 -0.00100 -0.00095 -0.00093 -0.00061 -0.00056 -0.00054 -0.00073 -0.00068 -0.00065 -0.00082 -0.00072 -0.00061 -0.00114 -0.00104 -0.00093 -0.00066 -0.00056 -0.00045 0.00002 -0.00022 0.00000 0.00027 -0.00073 -0.00005 -0.00008 0.00002 0.00008 -0.00004 -0.00034 0.00049 -0.00012 -0.00011 -0.00007 0.00042 0.00006 0.00020 -0.00050 -0.00108 0.00021 -0.00060 0.00093 0.00014 0.00031 -0.00024 -0.00008 0.00010 -0.00001 0.00032 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00014 0.00008 0.00006 -0.00012 0.00030 -0.00018 -0.00023 0.00006 0.00017 0.00001 -0.00014 0.00011 0.00009 -0.00159 0.00005 0.00107 0.00071 -0.00106 0.00005 0.00045 0.00090 -0.00100 0.00039 -0.00260 0.00015 -0.00309 0.00048 0.00265 0.00085 0.00228 -0.00295 0.00346 -0.00291 -0.00053 -0.00103 -0.00061 0.00092 -0.00039 0.00105 -0.00004 -0.00019 -0.00030 0.00011 0.00001 0.00044 -0.00012 -0.00027 0.00002 -0.00006 0.00019 0.00009 0.00003 -0.00005 0.00017 -0.00009 -0.00002 0.00002 -0.00002 0.00006 0.00010 -0.00021 0.00001 -0.00010 0.00014 -0.00008 0.00005 0.00004 -0.00006 0.00017 -0.00012 -0.00078 0.00353 0.00126 0.00034 0.00069 -0.00023 -0.00124 -0.00158 0.00021 -0.00062 -0.00096 0.00083 -0.00039 -0.00006 -0.00107 -0.00073 -0.00032 -0.00056 0.00081 0.00056 0.00068 -0.00036 0.00014 0.00009 -0.00010 -0.00015 -0.00030 -0.00025 0.00016 0.00021 0.00042 0.00008 -0.00003 -0.00037 -0.01129 -0.00612 0.00621 0.00483 0.00532 -0.00080 -0.00219 -0.00170 0.00179 0.00416 0.00308 0.00546 0.00360 0.00598 -0.00012 0.00066 0.00206 0.00285 -0.04001 -0.03420 -0.03545 -0.04070 -0.03488 -0.03614 0.00999 0.00863 0.00876 0.01054 0.00918 0.00931 -0.00111 -0.00102 -0.00101 -0.00128 -0.00120 -0.00118 -0.00160 -0.00151 -0.00149 -0.00100 -0.00095 -0.00093 -0.00061 -0.00056 -0.00054 -0.00073 -0.00068 -0.00066 -0.00082 -0.00072 -0.00061 -0.00114 -0.00104 -0.00093 -0.00066 -0.00056 -0.00045 2.65585 2.85778 2.62915 2.64582 2.79901 2.05087 2.63908 2.05241 2.64611 2.64442 2.57226 3.91688 3.68142 2.07122 2.06825 2.92632 2.05953 2.76572 2.80149 2.80101 2.08638 2.06426 2.06224 2.07908 2.07380 2.05866 3.46881 3.47001 3.46896 4.42145 2.06915 2.06676 2.06674 2.06881 2.06684 2.06673 2.06647 2.06677 2.06887 2.05243 2.05304 1.94137 2.10799 2.23357 2.09629 1.92336 2.26349 2.10639 2.07710 2.09967 2.09098 2.09003 2.10193 2.19460 2.21995 2.07637 1.98135 1.94562 1.96843 1.82802 1.87091 1.90132 1.94977 1.99885 2.05717 1.95927 2.13043 2.11836 2.03293 1.84400 1.95613 1.98621 1.87596 1.85635 1.93647 1.91653 1.89489 1.97745 1.84591 1.89291 1.93163 1.83227 1.82936 2.00592 1.82736 1.96935 1.98240 1.92535 1.91093 1.90935 1.91029 1.90955 1.89813 1.92818 1.90651 1.91067 1.91047 1.91022 1.89750 1.90970 1.90962 1.92499 1.89777 1.91077 1.91074 2.10518 2.08630 2.09159 2.07676 2.10290 2.10341 3.11924 3.16309 -3.07076 0.06167 0.04885 -3.10191 -1.87160 2.30583 0.18183 1.29396 -0.81180 -2.93580 -0.01695 3.14040 3.09864 -0.02720 3.08650 -0.04736 -0.04392 3.10540 2.66274 -0.48915 0.01524 3.14037 -3.11865 0.00647 3.13379 0.00872 0.01638 -3.10870 -3.13292 -0.00708 -0.01549 3.11035 -0.06272 -3.08390 2.67854 0.57072 -1.49570 -0.59147 -2.69930 1.51747 -2.45627 1.46349 -0.37283 -2.73626 1.69073 -0.67270 -0.43848 2.64282 -2.81851 0.26280 1.47746 -2.76775 -0.55264 -1.60663 0.43134 2.64645 1.81203 -2.46073 -0.30735 -1.38663 0.62379 2.77717 -0.95834 1.14495 -3.05971 0.96203 3.06532 -1.13934 -3.13249 -1.02920 1.04932 0.96961 3.07207 -1.13521 -0.95220 1.15026 -3.05702 -3.11649 -1.01403 1.06187 1.14918 -3.05649 -0.95370 3.07309 -1.13258 0.97022 -1.05417 1.02334 3.12614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000042 0.108565 0.017973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.039426e-06 Grimme-D3 -0.0514209659 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.405406 0.000000 2.430941 1.399965 0.000000 2.404447 2.788802 2.429664 0.000000 3.418447 2.165456 1.085298 3.413045 0.000000 3.389892 3.874859 3.409950 1.086078 4.304992 0.000000 2.367911 1.481557 2.608565 4.254485 2.908129 5.339230 0.000000 3.629588 2.530673 3.214668 5.250641 3.075438 6.325416 1.361362 0.000000 1.512391 2.408857 3.729950 3.851800 4.571635 4.754065 2.466071 3.727919 0.000000 2.168039 3.067959 4.350068 4.318948 5.190257 5.148514 3.037558 4.101240 1.096100 0.000000 2.184150 3.239397 4.465995 4.233710 5.344206 5.007644 3.359335 4.654268 1.094507 1.762864 0.000000 2.424013 2.435912 3.800795 4.767957 4.330507 5.789015 1.581476 2.643822 1.548321 2.167352 2.202800 0.000000 3.325692 3.327691 4.679794 5.697145 5.123265 6.710404 2.225542 2.845253 2.232646 2.385851 2.835612 1.089827 0.000000 3.202283 3.024781 4.162685 5.279866 4.538432 6.277132 2.230968 3.132261 2.582174 3.453093 2.763399 1.463445 2.130067 0.000000 3.221958 3.184854 4.024987 4.808302 4.473547 5.692213 3.032795 4.080049 3.037719 4.101143 2.900779 2.579821 3.479165 1.482746 0.000000 3.592311 3.934708 4.852207 5.185535 5.430734 5.964588 3.855498 4.990138 3.143666 4.148348 2.617778 3.013010 3.805441 2.073133 1.103953 0.000000 4.181625 3.911190 4.519422 5.521472 4.758861 6.373429 3.683842 4.494505 4.107915 5.162862 3.984094 3.464276 4.271615 2.145596 1.092676 1.769042 0.000000 2.527227 2.520084 3.175121 3.771943 3.750843 4.638522 2.876770 4.036399 2.838487 3.929621 2.823052 2.776097 3.829125 2.168533 1.090794 1.758879 1.799259 0.000000 4.649455 4.310193 5.358762 6.719733 5.519928 7.728996 3.213979 3.611711 3.909614 4.616105 4.039748 2.568664 2.676047 1.482803 2.519398 2.970443 2.623585 3.436463 0.000000 5.073597 4.435991 5.274225 6.953285 5.217498 7.983069 3.299664 3.363305 4.597010 5.330911 4.871103 3.174765 3.333190 2.125507 2.946709 3.650397 2.746759 3.740380 1.100127 0.000000 5.267972 5.074883 6.076442 7.244751 6.275526 8.193673 4.156665 4.661502 4.497047 5.265066 4.370993 3.377418 3.549717 2.107308 2.606069 2.761412 2.475544 3.671491 1.097244 1.752412 0.000000 5.061433 4.787542 5.944703 7.294911 6.119059 8.321953 3.519875 3.745076 4.102312 4.576461 4.298072 2.708644 2.360422 2.158951 3.442727 3.763111 3.689141 4.300767 1.089524 1.775907 1.798678 0.000000 6.643460 5.393957 4.783504 6.800145 3.973442 7.553670 5.337066 4.411608 7.448737 7.644757 8.462744 6.865491 7.123953 7.352886 7.859645 8.879421 8.060688 7.418811 7.839849 7.272001 8.816677 8.044159 0.000000 8.202173 6.879715 6.326167 8.492102 5.398657 9.267511 6.586258 5.462728 8.884898 9.123049 9.876079 8.077244 8.236354 8.384408 8.946511 10.012011 8.978180 8.647043 8.592327 7.854487 9.535745 8.756088 1.835657 0.000000 9.036662 7.738119 7.071425 9.118187 6.144403 9.813500 7.560421 6.485088 9.801160 10.014750 10.800964 9.073040 9.254257 9.409250 9.917413 10.983556 9.948909 9.557507 9.663266 8.926809 10.600844 9.840998 2.442382 1.094968 0.000000 8.243431 6.865969 6.281321 8.550586 5.272984 9.345657 6.541002 5.436274 8.926713 9.285670 9.857801 8.030477 8.251761 8.145405 8.616369 9.706858 8.521156 8.363919 8.265345 7.435851 9.138719 8.517067 2.430075 1.093691 1.786692 0.000000 8.466101 7.175544 6.819102 9.015693 5.958628 9.849431 6.682362 5.446126 8.982190 9.142322 9.991925 8.079015 8.093056 8.438620 9.162847 10.205802 9.223220 8.964983 8.521233 7.796828 9.496931 8.554735 2.428899 1.093678 1.786284 1.778030 0.000000 6.855506 5.648115 4.631033 6.391910 3.769446 6.961895 6.007960 5.390223 7.946462 8.270091 8.875081 7.577567 8.061404 7.940172 8.119685 9.134360 8.256997 7.497148 8.603394 8.035064 9.478869 9.002983 1.836194 2.912917 3.056938 3.140038 3.873881 0.000000 7.881613 6.709836 5.668450 7.282125 4.836906 7.762536 7.081684 6.426981 8.990537 9.271672 9.928106 8.647667 9.103804 9.031845 9.209074 10.222133 9.331351 8.573435 9.674675 9.083117 10.553992 10.054355 2.444736 3.065910 2.806007 3.403945 4.063416 1.094760 0.000000 6.206835 5.122809 4.020154 5.504312 3.331056 6.000888 5.714101 5.314926 7.402472 7.699028 8.311806 7.235625 7.789117 7.693533 7.795059 8.749702 8.037079 7.067720 8.525278 8.076537 9.389308 8.948781 2.427017 3.872949 4.058646 4.151200 4.740002 1.093722 1.786798 0.000000 6.885249 5.613558 4.538327 6.430230 3.554540 7.021272 5.955109 5.369796 7.983182 8.441142 8.843465 7.526571 8.082455 7.687003 7.745488 8.789202 7.750258 7.152354 8.285321 7.637630 9.086443 8.783731 2.430419 3.133821 3.383926 2.967563 4.149823 1.093656 1.786562 1.777672 0.000000 7.286500 6.245652 5.743211 7.367369 5.177763 8.022874 6.254436 5.402173 8.047138 8.004353 9.115969 7.658370 7.789974 8.421779 9.041939 9.981033 9.405917 8.556037 8.996299 8.569605 10.032022 9.054715 1.835701 2.909398 3.055759 3.871956 3.130648 2.907236 3.049623 3.132248 3.869805 0.000000 7.556471 6.550182 6.264521 7.937173 5.749145 8.658705 6.340971 5.376472 8.129305 7.995176 9.217761 7.643420 7.620825 8.467864 9.249328 10.166112 9.639612 8.867308 8.927588 8.521944 9.995878 8.857495 2.429013 3.137095 3.394756 4.150835 2.964617 3.869919 4.053877 4.144068 4.739896 1.093524 0.000000 6.699886 5.797922 5.291056 6.636279 4.898496 7.228553 5.991937 5.342681 7.526607 7.422345 8.587015 7.337315 7.519542 8.213182 8.780805 9.658600 9.245636 8.212638 8.944251 8.632768 9.972525 9.018492 2.429040 3.870932 4.053563 4.740478 4.147200 3.124550 3.371211 2.954990 4.142292 1.093707 1.777706 0.000000 8.251891 7.206107 6.580487 8.130150 5.962960 8.703126 7.285944 6.436029 9.081658 9.051110 10.141168 8.718140 8.875172 9.442343 10.002476 10.958847 10.323692 9.481620 10.010143 9.537481 11.032280 10.096392 2.441974 3.050347 2.791787 4.052447 3.378221 3.056334 2.793837 3.395751 4.053969 1.094793 1.786899 1.786886 0.000000 4.800755 3.511350 3.390905 5.633983 2.766253 6.593328 3.092998 2.072461 5.361249 5.631974 6.360048 4.590091 4.831117 5.075354 5.746393 6.741156 6.029389 5.450985 5.556002 5.086652 6.565015 5.736946 2.339558 3.530285 4.490576 3.668375 3.678900 3.489412 4.460708 3.604395 3.634361 3.504387 3.647555 3.631984 4.470786 0.000000 2.782924 2.409662 1.396582 1.400220 2.158098 2.156823 3.836102 4.569952 4.282988 4.840475 4.855321 4.773204 5.702140 5.163583 4.762308 5.406112 5.295195 3.742715 6.479966 6.493134 7.091195 7.102964 5.608321 7.241632 7.853068 7.245267 7.836618 5.093602 6.013462 4.265200 5.055711 6.370081 7.016792 5.757377 7.096175 4.602918 0.000000 3.868834 3.394467 2.150691 2.157211 2.479413 2.480427 4.744477 5.308216 5.367594 5.914507 5.921832 5.795902 6.717870 6.100716 5.618936 6.297510 6.018458 4.591853 7.354585 7.261290 7.948476 8.020522 5.559404 7.146993 7.637129 7.130505 7.865391 4.699960 5.515814 3.821619 4.620666 6.338302 7.118717 5.747601 6.923929 4.979992 1.086110 0.000000 1.391286 2.431417 2.820351 1.399387 3.905361 2.155583 3.686906 4.877187 2.610028 3.049711 2.915244 3.780325 4.662998 4.434417 4.116592 4.321907 5.018118 3.226117 5.911982 6.335527 6.416836 6.386287 7.264005 8.929614 9.662739 9.001829 9.306979 7.181174 8.137702 6.374859 7.241711 7.794064 8.194129 7.078990 8.672183 5.726819 2.429707 3.410986 0.000000 2.156220 3.417467 3.906620 2.163999 4.991468 2.490236 4.522774 5.765341 2.884356 3.142870 2.880839 4.296663 5.092805 4.973401 4.621676 4.573210 5.577119 3.830954 6.442405 7.002270 6.849972 6.860199 8.284715 9.969642 10.698205 10.067802 10.317461 8.216080 9.149298 7.375776 8.306372 8.710784 9.074547 7.941845 9.589168 6.731425 3.416059 4.310069 1.086421 0.000000 5.144935 4.300296 5.140063 7.071523 4.965361 8.154005 2.866611 1.948186 4.724018 4.938836 5.508760 3.315489 2.905623 3.605762 4.905420 5.676416 5.187269 5.253549 3.320590 3.021412 4.379792 2.972160 5.500918 6.083527 7.160313 6.026204 5.739549 6.813097 7.767791 6.935440 6.782378 6.388567 6.060558 6.528030 7.408764 3.362374 6.491601 7.249942 6.498874 7.252586 0.000000 0.2905416 0.1573548 0.1119630 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.15202998469 -1113.15202998 1 1.009116598389e+03 -5.921717929485e+03 2.110353953752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. MDV= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1608022716. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.26D+02 9.32D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 5.15D+01 1.20D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.29D-01 1.10D-01. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 4.10D-03 7.37D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.43D-06 2.95D-04. 89 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 6.72D-09 5.86D-06. 11 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 5.83D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 5.72D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 718 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.293 23.682 388.979 -32.153 28.127 245.263 457.402 16.868 450.011 -38.121 22.557 299.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6125S 2022-03-28T14:21:48.000 -10.22067 -10.21947 -10.21803 -10.21787 -10.21539 -10.20730 -10.20541 -10.20443 -10.20363 -10.20174 -10.20147 -10.20118 -6.60817 -4.76969 -4.76967 -4.76738 -4.17779 -2.36650 -2.34495 -2.34410 -0.92496 -0.87472 -0.83475 -0.81583 -0.79885 -0.78077 -0.75538 -0.74698 -0.73488 -0.72060 -0.72014 -0.67964 -0.64308 -0.60530 -0.58097 -0.57607 -0.56141 -0.52086 -0.50572 -0.50265 -0.49407 -0.47588 -0.46617 -0.46382 -0.45548 -0.45515 -0.44851 -0.44490 -0.44025 -0.43539 -0.42966 -0.42886 -0.42397 -0.41839 -0.41468 -0.41057 -0.39807 -0.38894 -0.38247 -0.37365 -0.37259 -0.36904 -0.35838 -0.35806 -0.33111 -0.32432 -0.32160 -0.31797 -0.31615 -0.30121 -0.28681 -0.27143 -0.25979 -0.24251 -0.13497 -0.06363 -0.03504 -0.02125 -0.01806 -0.01501 -0.00694 0.01795 0.02742 0.04467 0.05142 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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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.094542 0.112023 -0.180405 -0.134877 0.195683 0.157253 0.014998 -0.273678 -0.338721 0.200486 0.186256 -0.221808 0.206408 0.273789 -0.531353 0.235383 0.214260 0.222515 -0.526401 0.243779 0.221075 0.211560 0.653090 -0.656354 0.204592 0.217288 0.218290 -0.657832 0.205192 0.217626 0.216269 -0.653762 0.217834 0.217851 0.204560 -0.091069 -0.153029 0.157308 -0.187397 0.156410 -0.069634 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.094542 0.112023 0.015278 0.022376 0.014998 -0.273678 0.048021 -0.015400 0.273789 0.140806 0.150013 0.653090 -0.016185 -0.018744 -0.013518 -0.091069 0.004280 -0.030987 -0.069634 1.00000 9.84008192e-01 1.90463027e-01 8.67082731e-01 3.96292864e+02 2.36815723e+01 3.88979344e+02 -3.21534314e+01 2.81266693e+01 2.45263492e+02 -10.9090 -6.1216 -0.0016 -0.0015 -0.0009 8.9407 21.9725 30.5325 34.1638 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1288 28.5749 33.6920 48.2646 65.5064 71.6928 87.5602 103.4821 114.0829 122.6782 152.0001 166.5076 169.3804 180.1183 185.9253 191.7952 201.1187 212.6935 218.3417 221.7396 245.9770 251.3143 253.9937 283.1458 337.0046 347.9129 363.7646 420.7201 440.6614 452.1608 474.1431 506.1531 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