Gaussian 09 GINC-G5NODES1 G23BLIMBURG product2.5 ES64L-G09RevD.01 12-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=n,n-dimethylformamide) nosymm Int=Grid=UltraFine 343.2147095999998 0 1 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9209,1.1632,-.1665;2.092,.2966,.0678;1.8758,-.7477,-.7545;2.7262,-.8417,-1.9147;1.1867,.2621,1.2572;.554,-1.0526,1.6491;1.406,-1.9405,2.6153;2.56,-2.6592,1.9335;3.5012,-1.8421,1.3902;3.2205,-3.4729,2.8029;2.1184,-3.4566,.9259;1.805,-1.195,3.8749;2.9567,-.4006,3.9675;3.2244,.3274,5.1228;2.3254,.2808,6.1994;2.5714,1.0641,7.371;2.7623,1.7111,8.3201;1.1657,-.5067,6.1175;.9212,-1.2392,4.9623;1.0566,1.4302,1.9244;.2321,1.7529,3.0997;.7901,2.5835,4.0888;.0701,2.9149,5.236;-1.237,2.4491,5.4014;-1.8208,1.6614,4.4041;-1.0945,1.3144,3.2653;2.4354,-1.7673,-2.411;3.776,-.881,-1.6155;2.5636,.0124,-2.5766;.3107,-1.6409,.7634;-.378,-.8783,2.1804;.7463,-2.7612,2.9137;3.6495,-.3334,3.1384;4.1148,.9431,5.186;.4676,-.5339,6.9466;.022,-1.844,4.8962;1.6757,2.2498,1.5649;1.8038,2.9515,3.9618;.5288,3.537,5.9986;-1.8012,2.7098,6.2919;-2.8468,1.321,4.5098;-1.573,.7299,2.4875; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3357943.1.iqtc06.q/Gau-33525.inp" -scrdir="/scratch/3357943.1.iqtc06.q/" nprocshared=16 mem=200GB #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf= 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=1,72=148,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=148/2,8 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=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=148,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=148/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 product2.5 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 16 12 16 12 12 12 12 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /aplic/Gaussian/g09d01_prebuilt/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 R42 R43 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 2 3 5 4 27 28 29 6 20 7 30 31 8 12 32 9 10 11 13 19 14 33 15 34 16 18 17 19 35 36 21 37 22 26 23 38 24 39 25 40 26 41 42 1.2219 1.3466 1.4952 1.4415 1.0898 1.0923 1.0927 1.5108 1.3514 1.5645 1.0908 1.0869 1.5209 1.5171 1.0945 1.3596 1.3617 1.3587 1.4021 1.402 1.3915 1.0825 1.4033 1.0844 1.4306 1.4042 1.1644 1.3895 1.0842 1.0857 1.4714 1.0883 1.407 1.4069 1.3944 1.0859 1.3974 1.0858 1.3986 1.086 1.3945 1.0861 1.0842 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 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 1 1 3 2 3 3 3 27 27 28 2 2 6 5 5 5 7 7 30 6 6 6 8 8 12 7 7 7 9 9 10 7 7 13 12 12 14 13 13 15 14 14 16 15 15 19 12 12 18 5 5 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 5 5 4 27 28 29 28 29 29 6 20 20 7 30 31 30 31 31 8 12 32 12 32 32 9 10 11 10 11 11 13 19 19 14 33 33 15 34 34 16 18 18 19 35 35 18 36 36 21 37 37 22 26 26 23 38 38 24 39 39 25 40 40 26 41 41 25 42 42 122.8098 125.4229 111.7582 116.5721 105.3421 110.4206 110.4081 110.5258 110.3782 109.699 118.6842 115.5417 125.7126 115.2152 110.6164 110.2631 108.4731 104.8462 106.9819 113.8658 112.1538 105.4084 113.8814 103.0161 107.493 114.8573 111.3617 111.2947 106.1657 106.3407 106.2872 123.317 117.563 118.9725 120.6156 120.6782 118.7032 119.7567 120.2265 120.0076 119.9971 120.1932 119.7898 119.305 120.0802 120.6132 121.1505 119.501 119.3417 129.6314 115.6608 114.6728 117.9549 123.6417 118.3671 120.9269 119.2157 119.8441 120.0744 119.7291 120.1965 119.5881 120.1996 120.2059 120.3351 120.0935 119.5702 120.6428 119.9758 119.347 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 15 15 16 16 17 17 23 23 -1 -2 179.3098 estimate D2E/DX2|estimate D2E/DX2 179.98 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 1 5 1 1 3 3 2 2 2 2 2 2 20 20 20 2 2 6 6 5 5 5 30 30 30 31 31 31 6 6 6 12 12 12 32 32 32 6 6 8 8 32 32 7 7 19 19 7 7 13 13 12 12 33 33 13 13 34 34 14 14 16 16 15 15 35 35 5 5 37 37 20 20 26 26 20 20 22 22 21 21 38 38 22 22 39 39 23 23 40 40 24 24 41 41 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 5 5 5 5 4 4 4 6 6 6 6 6 6 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 6 20 6 20 27 28 29 7 30 31 7 30 31 21 37 21 37 8 12 32 8 12 32 8 12 32 9 10 11 9 10 11 9 10 11 13 19 13 19 13 19 14 33 14 33 18 36 18 36 15 34 15 34 16 18 16 18 19 35 19 35 12 36 12 36 22 26 22 26 23 38 23 38 25 42 25 42 24 39 24 39 25 40 25 40 26 41 26 41 21 42 21 42 3.0928 -177.9485 -160.2573 17.0546 20.8167 -161.8714 176.8988 57.5508 -63.9351 87.84 -35.6193 -153.7527 -89.1727 147.3681 29.2347 178.3018 -3.9894 -4.6027 173.1061 -76.3572 54.7993 171.47 48.2292 179.3858 -63.9435 162.2536 -66.5898 50.0808 62.675 -176.616 -58.2137 -67.6292 53.0798 171.4822 176.2829 -63.0081 55.3942 -86.9941 88.5392 44.1546 -140.3121 157.5951 -26.8717 175.8508 -3.5178 0.3771 -178.9915 -175.3762 3.6789 0.3577 179.4127 -0.8435 -179.7377 178.5374 -0.3568 -177.786 0.5854 1.1107 179.4821 0.1351 -179.4166 178.5099 -1.0418 -0.6096 -179.6661 178.9397 -0.1169 139.8665 -42.3638 -37.8608 139.9088 -179.1687 -0.4941 2.9414 -178.384 -179.7941 -1.9398 -2.0331 175.8213 -1.6332 178.4671 179.7004 -0.1993 -0.6352 -179.709 179.264 0.1902 1.5335 -178.0787 -179.3927 0.9951 -0.1763 -178.044 179.4379 1.5702 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|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-06 220 252 0.10000e-02 0.10000e-05 F 42 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. NBasis= 574 RedAO= T EigKep= 1.25D-06 NBF= 574 NBsUse= 572 1.00D-06 EigRej= 8.67D-07 NBFU= 572 Berny optimization. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00496 0.00605 0.00810 0.00959 0.01100 0.01463 0.01541 0.01631 0.01810 0.02011 0.02043 0.02062 0.02074 0.02094 0.02106 0.02107 0.02115 0.02124 0.02126 0.02133 0.02142 0.02144 0.02156 0.02173 0.02194 0.02386 0.03085 0.03878 0.04186 0.04818 0.05091 0.05509 0.05657 0.06274 0.06891 0.07179 0.08240 0.08585 0.09779 0.10105 0.10634 0.14028 0.15621 0.15987 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16008 0.16031 0.16075 0.16167 0.19777 0.21848 0.21991 0.22033 0.22328 0.22887 0.23076 0.23786 0.23846 0.24473 0.24807 0.24901 0.24987 0.24993 0.25020 0.25162 0.25518 0.27035 0.27278 0.30090 0.30822 0.31649 0.33207 0.33732 0.34297 0.34502 0.34522 0.34776 0.34839 0.35018 0.35087 0.35263 0.35286 0.35289 0.35300 0.35315 0.35455 0.35480 0.35527 0.35830 0.36957 0.39535 0.40244 0.40962 0.41372 0.41609 0.41996 0.42232 0.44990 0.45158 0.45216 0.45589 0.45920 0.46102 0.46530 0.47320 0.51430 0.53009 0.53748 0.54832 0.55198 0.68956 0.93016 1.24908 -1.16826559e-08 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 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 D90 D91 D92 D93 D94 D95 2.31075 2.54383 2.82542 2.72539 2.05939 2.06407 2.06483 2.85494 2.55446 2.95601 2.06112 2.05343 2.87206 2.86648 2.06779 2.57094 2.57532 2.56807 2.64979 2.64990 2.62961 2.04592 2.65208 2.04928 2.70260 2.65438 2.20074 2.62585 2.04904 2.05155 2.77981 2.05639 2.65977 2.65925 2.63531 2.05226 2.64116 2.05198 2.64340 2.05232 2.63531 2.05249 2.04847 2.14240 2.18887 1.95174 2.03627 1.83867 1.92785 1.92723 1.92826 1.92497 1.91581 2.07122 2.01490 2.19599 2.01008 1.93148 1.92696 1.89296 1.82932 1.86526 1.98650 1.95615 1.83938 1.98805 1.79954 1.87692 2.00608 1.94554 1.94405 1.85098 1.85390 1.85367 2.15286 2.05036 2.07723 2.10527 2.10720 2.07063 2.08916 2.09907 2.09477 2.09339 2.09900 2.09044 2.08170 2.09649 2.10497 2.11392 2.08515 2.08397 2.26709 2.01852 1.99692 2.05514 2.16164 2.06583 2.11081 2.08033 2.09180 2.09549 2.08948 2.09821 2.08707 2.09828 2.09775 2.10082 2.09593 2.08643 2.10527 2.09553 2.08192 3.13135 3.14077 0.04868 -3.11192 -2.78888 0.30575 0.37233 -2.81622 3.08998 1.00749 -1.11495 1.54069 -0.61383 -2.67537 -1.54861 2.58006 0.51852 3.11280 -0.07016 -0.07960 3.02062 -1.33087 0.95688 2.99326 0.84392 3.13167 -1.11513 2.83143 -1.16400 0.87238 1.08448 -3.09200 -1.02494 -1.18750 0.91921 2.98627 3.06744 -1.10904 0.95802 -1.52456 1.53668 0.76240 -2.45954 2.74496 -0.47698 3.06545 -0.06211 0.00538 -3.12218 -3.05843 0.06493 0.00642 3.12977 -0.01326 -3.13431 3.11459 -0.00645 -3.10356 0.00954 0.01754 3.13063 0.00203 -3.13217 3.11517 -0.01903 -0.01006 -3.13342 3.12411 0.00074 2.46676 -0.71197 -0.63387 2.47058 -3.12682 -0.00898 0.04982 -3.11552 -3.13853 -0.02982 -0.03429 3.07442 -0.02770 3.11478 3.13780 -0.00291 -0.01081 -3.13818 3.12990 0.00252 0.02617 -3.11172 -3.12964 0.01566 -0.00322 -3.11218 3.13469 0.02573 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 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0.00037 0.00035 0.00010 0.00006 0.00008 0.00012 0.00008 0.00009 -0.00004 -0.00008 -0.00005 -0.00010 -0.00033 -0.00022 -0.00021 -0.00027 -0.00017 -0.00016 -0.00031 -0.00020 -0.00019 -0.00022 -0.00016 -0.00018 -0.00034 -0.00029 -0.00030 -0.00031 -0.00026 -0.00027 0.00007 0.00005 0.00020 0.00018 0.00010 0.00008 0.00001 0.00007 0.00002 0.00008 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 0.00004 -0.00007 -0.00002 -0.00001 0.00002 -0.00006 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00005 0.00004 0.00003 -0.00013 -0.00018 -0.00008 -0.00014 -0.00007 -0.00008 -0.00002 -0.00003 0.00010 0.00006 0.00004 0.00001 -0.00003 0.00005 -0.00002 0.00006 0.00005 0.00002 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00003 2.31077 2.54385 2.82538 2.72536 2.05939 2.06409 2.06483 2.85493 2.55447 2.95599 2.06111 2.05341 2.87207 2.86650 2.06777 2.57096 2.57535 2.56811 2.64982 2.64991 2.62960 2.04591 2.65209 2.04927 2.70258 2.65438 2.20075 2.62587 2.04904 2.05154 2.77982 2.05638 2.65977 2.65926 2.63532 2.05226 2.64116 2.05198 2.64340 2.05232 2.63532 2.05249 2.04846 2.14238 2.18892 1.95171 2.03624 1.83866 1.92784 1.92724 1.92825 1.92497 1.91584 2.07123 2.01487 2.19601 2.01011 1.93151 1.92695 1.89296 1.82929 1.86525 1.98656 1.95620 1.83932 1.98805 1.79945 1.87694 2.00608 1.94551 1.94400 1.85104 1.85390 1.85370 2.15289 2.05036 2.07720 2.10529 2.10720 2.07061 2.08915 2.09908 2.09477 2.09339 2.09901 2.09043 2.08169 2.09651 2.10496 2.11394 2.08514 2.08396 2.26709 2.01853 1.99691 2.05516 2.16161 2.06584 2.11080 2.08033 2.09181 2.09550 2.08948 2.09820 2.08706 2.09828 2.09776 2.10083 2.09593 2.08642 2.10526 2.09554 2.08192 3.13168 3.14077 0.04870 -3.11192 -2.78876 0.30586 0.37247 -2.81609 3.09033 1.00786 -1.11460 1.54079 -0.61377 -2.67530 -1.54849 2.58014 0.51861 3.11277 -0.07024 -0.07965 3.02052 -1.33120 0.95665 2.99305 0.84365 3.13150 -1.11529 2.83113 -1.16421 0.87219 1.08426 -3.09217 -1.02512 -1.18784 0.91892 2.98597 3.06713 -1.10929 0.95775 -1.52450 1.53673 0.76260 -2.45936 2.74506 -0.47690 3.06546 -0.06205 0.00541 -3.12210 -3.05846 0.06490 0.00638 3.12973 -0.01327 -3.13427 3.11453 -0.00647 -3.10357 0.00956 0.01748 3.13060 0.00199 -3.13220 3.11516 -0.01902 -0.01000 -3.13337 3.12414 0.00078 2.46664 -0.71215 -0.63395 2.47044 -3.12689 -0.00906 0.04980 -3.11555 -3.13843 -0.02976 -0.03425 3.07443 -0.02773 3.11482 3.13778 -0.00285 -0.01076 -3.13816 3.12986 0.00247 0.02615 -3.11176 -3.12964 0.01564 -0.00325 -3.11218 3.13468 0.02575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001239 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.958028e-08 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 2 3 5 4 27 28 29 6 20 7 30 31 8 12 32 9 10 11 13 19 14 33 15 34 16 18 17 19 35 36 21 37 22 26 23 38 24 39 25 40 26 41 42 1.2228 1.3461 1.4951 1.4422 1.0898 1.0923 1.0927 1.5108 1.3518 1.5643 1.0907 1.0866 1.5198 1.5169 1.0942 1.3605 1.3628 1.359 1.4022 1.4023 1.3915 1.0827 1.4034 1.0844 1.4302 1.4046 1.1646 1.3895 1.0843 1.0856 1.471 1.0882 1.4075 1.4072 1.3945 1.086 1.3976 1.0859 1.3988 1.086 1.3945 1.0861 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 3 3 3 27 27 28 2 2 6 5 5 5 7 7 30 6 6 6 8 8 12 7 7 7 9 9 10 7 7 13 12 12 14 13 13 15 14 14 16 15 15 19 12 12 18 5 5 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 5 5 4 27 28 29 28 29 29 6 20 20 7 30 31 30 31 31 8 12 32 12 32 32 9 10 11 10 11 11 13 19 19 14 33 33 15 34 34 16 18 18 19 35 35 18 36 36 21 37 37 22 26 26 23 38 38 24 39 39 25 40 40 26 41 41 25 42 42 122.7505 125.4132 111.8264 116.6697 105.3481 110.4576 110.4222 110.4812 110.2926 109.768 118.6722 115.4451 125.821 115.1688 110.6659 110.4067 108.4587 104.8121 106.8717 113.8178 112.0793 105.3885 113.9068 103.106 107.5395 114.9397 111.471 111.3859 106.0535 106.2207 106.2076 123.3497 117.4771 119.0164 120.623 120.7337 118.6385 119.6999 120.2681 120.0215 119.9425 120.2639 119.7735 119.2725 120.1203 120.6058 121.1189 119.4705 119.4024 129.8949 115.6527 114.4151 117.7508 123.8527 118.3635 120.9404 119.1943 119.8514 120.063 119.7186 120.2184 119.5801 120.2225 120.1924 120.3681 120.0879 119.5436 120.6231 120.0653 119.2852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 17 23 -1 179.413 -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 1 5 1 1 3 3 2 2 2 2 2 2 20 20 20 2 2 6 6 5 5 5 30 30 30 31 31 31 6 6 6 12 12 12 32 32 32 6 6 8 8 32 32 7 7 19 19 7 7 13 13 12 12 33 33 13 13 34 34 14 14 16 16 15 15 35 35 5 5 37 37 20 20 26 26 20 20 22 22 21 21 38 38 22 22 39 39 23 23 40 40 24 24 41 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 5 5 5 5 4 4 4 6 6 6 6 6 6 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 6 20 6 20 27 28 29 7 30 31 7 30 31 21 37 21 37 8 12 32 8 12 32 8 12 32 9 10 11 9 10 11 9 10 11 13 19 13 19 13 19 14 33 14 33 18 36 18 36 15 34 15 34 16 18 16 18 19 35 19 35 12 36 12 36 22 26 22 26 23 38 23 38 25 42 25 42 24 39 24 39 25 40 25 40 26 41 26 41 21 42 21 2.7893 -178.3 -159.7913 17.5184 21.3328 -161.3575 177.0428 57.7249 -63.8819 88.275 -35.1698 -153.2875 -88.7286 147.8265 29.7088 178.3505 -4.0201 -4.5608 173.0686 -76.2533 54.8251 171.5014 48.3533 179.4317 -63.892 162.2291 -66.6925 49.9838 62.1359 -177.1587 -58.7249 -68.0385 52.6668 171.1007 175.7514 -63.5433 54.8905 -87.351 88.0453 43.6822 -140.9215 157.2747 -27.329 175.6376 -3.5588 0.3083 -178.888 -175.2349 3.72 0.368 179.3229 -0.7599 -179.5826 178.4531 -0.3697 -177.8208 0.5464 1.0048 179.3721 0.1162 -179.4602 178.4862 -1.0902 -0.5762 -179.5318 178.998 0.0424 141.3351 -40.7927 -36.3181 141.5541 -179.1537 -0.5144 2.8545 -178.5062 -179.8248 -1.7088 -1.9649 176.1511 -1.5871 178.4636 179.7825 -0.1668 -0.6193 -179.8046 179.3298 0.1444 1.4992 -178.2886 -179.3152 0.897 -0.1844 -178.3149 179.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1037591008 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 343.2147095999998 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9209,1.1632,-.1665;2.092,.2966,.0678;1.8758,-.7477,-.7545;2.7262,-.8417,-1.9147;1.1867,.2622,1.2572;.554,-1.0526,1.6491;1.406,-1.9405,2.6153;2.56,-2.6592,1.9335;3.5012,-1.8422,1.3902;3.2205,-3.4729,2.8029;2.1184,-3.4566,.9259;1.805,-1.195,3.8749;2.9567,-.4006,3.9675;3.2244,.3274,5.1228;2.3254,.2808,6.1994;2.5714,1.0641,7.371;2.7623,1.7111,8.3201;1.1657,-.5067,6.1175;.9212,-1.2392,4.9623;1.0566,1.4302,1.9244;.2321,1.7529,3.0997;.79,2.5835,4.0887;.0701,2.9149,5.236;-1.237,2.4491,5.4014;-1.8208,1.6614,4.4041;-1.0945,1.3144,3.2653;2.4354,-1.7673,-2.411;3.776,-.881,-1.6155;2.5636,.0124,-2.5766;.3107,-1.6409,.7634;-.378,-.8783,2.1804;.7463,-2.7612,2.9137;3.6495,-.3334,3.1384;4.1148,.9431,5.186;.4676,-.5339,6.9466;.022,-1.844,4.8962;1.6757,2.2498,1.5649;1.8038,2.9515,3.9618;.5288,3.537,5.9986;-1.8012,2.7098,6.2919;-2.8468,1.321,4.5098;-1.573,.7299,2.4875; 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5.563402 4.739769 2.473420 0.000000 8.144808 7.730189 8.675149 10.028542 6.351810 6.440542 6.748071 8.176660 8.530537 8.691679 9.079022 5.831426 6.120225 5.642141 4.737277 4.721198 5.008307 4.342648 4.965264 5.373989 3.904561 3.404052 2.158929 1.086040 2.159679 3.407384 10.673562 10.331119 10.243722 7.368695 5.668035 6.933065 6.976228 6.222959 3.970429 5.100889 5.879672 4.300019 2.490820 0.000000 7.433540 6.726406 7.375873 8.783969 5.290449 5.037054 5.660109 7.167331 7.725760 7.885730 7.759876 5.278905 6.029741 6.115943 5.450842 6.032962 6.689540 4.596713 4.504638 4.685084 3.413783 3.872749 3.402681 2.158644 1.086130 2.148990 9.245815 9.294483 9.021256 5.736433 4.048066 5.643872 6.808167 6.940408 4.399945 4.217064 5.480968 4.958677 4.304306 2.489554 0.000000 5.251903 4.420909 4.963766 6.359280 3.055884 2.878471 3.958972 5.337368 5.764135 6.339161 5.776515 4.067423 4.849061 5.430070 5.324955 6.336385 7.258036 4.622649 3.942391 2.784379 2.164197 3.404630 3.877371 3.399853 2.144468 1.084005 6.808772 6.938859 6.593639 3.479762 1.997324 4.164269 5.337600 6.248688 4.967678 3.776280 3.718496 4.303864 4.963192 4.294352 2.460472 0.000000 0.3287269 0.1599803 0.1323616 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= 569 569 569 569 569 MxSgAt= 42 MxSgA2= 42. 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. NBasis= 574 RedAO= T EigKep= 1.25D-06 NBF= 574 NBsUse= 572 1.00D-06 EigRej= 8.56D-07 NBFU= 572 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= 569 569 569 569 569 MxSgAt= 42 MxSgA2= 42. 1 -2.13696006e+00 -1.30376142e+00 -1.32482314e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 6 8 6 6 6 6 6 9 9 9 6 6 6 6 6 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000856455 0.000718297 -0.000315353 -0.001064542 -0.000974658 0.000432836 0.000068941 0.000500245 0.000281519 0.000136373 0.000012119 -0.000133116 -0.000016895 -0.000212037 0.000005352 0.000077665 0.000136089 0.000078587 -0.000076105 -0.000290509 -0.000041885 -0.001584857 0.000956982 0.000455052 0.000565826 -0.000144732 -0.000370784 0.000611172 -0.000458134 0.000162593 0.000367290 -0.000202106 -0.000197581 0.000082345 -0.000027976 -0.000262469 -0.000011944 -0.000074416 0.000117794 0.000370654 0.000207633 -0.000018184 0.000188220 0.000101140 0.000091824 -0.000144641 -0.000328357 -0.000764994 0.000099210 0.000168420 0.000394706 -0.000257968 0.000040389 0.000192243 -0.000463465 -0.000158642 0.000108136 0.000117847 0.000030063 -0.000177817 -0.000006259 0.000034298 -0.000019044 0.000381696 0.000147859 -0.000096581 0.000052436 0.000071597 0.000076184 -0.000115353 0.000053112 0.000178937 -0.000134637 -0.000002329 -0.000018816 -0.000131263 -0.000136689 -0.000381028 0.000049494 0.000062517 -0.000106640 0.000049699 -0.000093317 -0.000050219 -0.000059547 -0.000091905 -0.000120707 -0.000105262 -0.000024661 0.000162722 0.000028637 -0.000166146 0.000013657 -0.000022689 0.000195984 -0.000098145 0.000070978 0.000153869 0.000048423 -0.000009941 0.000074627 -0.000011974 -0.000069353 -0.000111043 0.000025344 0.000015064 0.000024435 -0.000083491 -0.000061077 0.000133098 0.000216928 0.000066008 -0.000039778 0.000020759 0.000059973 0.000025641 0.000026750 -0.000046271 -0.000036720 0.000057499 0.000032204 -0.000087412 0.000012391 0.000033879 -0.000186847 0.000108594 0.001584857 0.000302858 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1276.68492697610 -1276.68492981092 -0.000002834823 -1276.68492980097 0.000000009949 -1276.68492984950 -0.000000048528 -1276.68492985073 -0.000000001232 -1276.68492985160 -0.000000000870 -1276.68492985155 0.000000000057 -1276.68492985159 -0.000000000046 -1276.68492985152 0.000000000069 -1276.68492985149 0.000000000029 -1276.68492985142 0.000000000077 -1276.68492985136 0.000000000053 -1276.68492985136 -0.000000000001 -1276.68492985150 -0.000000000139 -1276.68492985132 0.000000000186 -1276.68492985139 -0.000000000077 -1276.68492985155 -0.000000000153 -1276.68492985 17 1.265202877163e+03 -7.790167821437e+03 2.843081791331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13712769307. IVT= 1007082 IEndB= 1007082 NGot= 26843545600 MDV= 13225830694 LenX= 13225830694 LenY= 13225500644 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT58967.400S 2025-03-12T07:59:26.000 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 42 O C O C C C C C F F F C C C C C N C C C C C C C C C H H H H H H H H H H H H H H H H -0.492106 0.767357 -0.258090 -0.156941 -0.498145 -0.768496 0.307430 0.785359 -0.284903 -0.323734 -0.314074 0.109699 -0.335582 -0.802972 0.941221 -0.408391 -0.555780 -0.035687 0.106069 0.206012 0.186313 -0.112141 -0.117247 -0.139480 -0.124808 -0.391643 0.170388 0.174983 0.172910 0.191892 0.168787 0.208345 0.168413 0.177414 0.173901 0.162400 0.171214 0.148321 0.152997 0.155944 0.157664 0.155189 0.00000 -14.35447 -10.45029 -10.32210 -10.25090 -10.23905 -10.23394 -10.23155 -10.22403 -10.21508 -10.21498 -10.21347 -10.21076 -10.20929 -10.20635 -10.20555 -10.20424 -10.19704 -10.19610 -10.19595 -10.19507 -10.19445 -1.32261 -1.23693 -1.23490 -1.10874 -1.01838 -0.92499 -0.88659 -0.86614 -0.84548 -0.81161 -0.77314 -0.76706 -0.75913 -0.75028 -0.72385 -0.70901 -0.67387 -0.63846 -0.63277 -0.62707 -0.60913 -0.60160 -0.60042 -0.58547 -0.56134 -0.55250 -0.54308 -0.51571 -0.50880 -0.49210 -0.48796 -0.48292 -0.47991 -0.47597 -0.46523 -0.46116 -0.45680 -0.45231 -0.44777 -0.43792 -0.43224 -0.43070 -0.42855 -0.42499 -0.42216 -0.41902 -0.40675 -0.40583 -0.39902 -0.38974 -0.38318 -0.38044 -0.36990 -0.36487 -0.36059 -0.35310 -0.35048 -0.34494 -0.34314 -0.34189 -0.30876 -0.29971 -0.28069 -0.27378 -0.26632 -0.25433 -0.23791 -0.06546 -0.05903 -0.02596 -0.01541 -0.00237 0.00236 0.01130 0.01454 0.01753 0.02034 0.02950 0.03291 0.03324 0.03905 0.04262 0.04541 0.05121 0.05256 0.05758 0.06144 0.06287 0.06466 0.06880 0.07182 0.07695 0.08234 0.08333 0.08440 0.08933 0.09302 0.09687 0.10227 0.10849 0.11141 0.11251 0.11691 0.11849 0.12437 0.12827 0.13097 0.13222 0.13816 0.13902 0.14170 0.14617 0.15015 0.15505 0.15646 0.15757 0.16290 0.16585 0.16965 0.17241 0.17499 0.17605 0.18072 0.18272 0.18455 0.19034 0.19163 0.19365 0.19689 0.19978 0.20112 0.20555 0.20953 0.21192 0.21339 0.21537 0.21827 0.21941 0.22403 0.22634 0.22818 0.22989 0.23347 0.23609 0.23701 0.24280 0.24503 0.24775 0.24987 0.25158 0.25547 0.25668 0.26013 0.26209 0.26326 0.26881 0.26996 0.27290 0.27618 0.28144 0.28220 0.28705 0.28806 0.28856 0.29346 0.29657 0.29847 0.30078 0.30360 0.30789 0.31136 0.31228 0.31398 0.31996 0.32218 0.32559 0.32989 0.33646 0.33788 0.33980 0.34219 0.34847 0.35285 0.35354 0.35716 0.36307 0.36834 0.36959 0.37438 0.37837 0.38108 0.38366 0.38545 0.39258 0.39864 0.40054 0.40482 0.40694 0.41445 0.41669 0.42310 0.43154 0.43536 0.44367 0.44760 0.45747 0.46498 0.47388 0.48627 0.49906 0.50568 0.51679 0.52873 0.54280 0.55262 0.55831 0.57384 0.58236 0.59943 0.62450 0.62976 0.64252 0.66638 0.67462 0.68678 0.69071 0.69660 0.70967 0.71853 0.71899 0.72804 0.73073 0.73963 0.74773 0.75134 0.76344 0.77060 0.77639 0.77793 0.78558 0.78673 0.79106 0.80422 0.80733 0.81315 0.81682 0.82403 0.82868 0.83443 0.83891 0.84606 0.85363 0.86006 0.86287 0.87563 0.88309 0.88970 0.90009 0.90878 0.91171 0.91931 0.92567 0.93832 0.94709 0.95204 0.95469 0.96252 0.96688 0.97414 0.97892 0.99167 0.99582 1.00419 1.00801 1.01717 1.02326 1.02833 1.03160 1.04082 1.05012 1.05354 1.05821 1.07344 1.08055 1.08582 1.09924 1.10322 1.10903 1.12692 1.13519 1.15231 1.15751 1.16201 1.17574 1.17776 1.18562 1.19315 1.19621 1.20987 1.22422 1.22960 1.24230 1.24415 1.25314 1.25852 1.26417 1.27890 1.29335 1.30146 1.31160 1.31491 1.32279 1.33378 1.35423 1.35645 1.36975 1.37291 1.37973 1.38069 1.39226 1.39474 1.40132 1.41011 1.41745 1.42239 1.44026 1.44596 1.44802 1.46688 1.46746 1.47311 1.47887 1.49048 1.49920 1.52913 1.53062 1.54810 1.55111 1.56181 1.56833 1.57747 1.61242 1.62679 1.64171 1.65009 1.65625 1.66913 1.67099 1.68710 1.69294 1.71340 1.72151 1.72345 1.73877 1.74476 1.75772 1.77345 1.78211 1.78548 1.79354 1.79946 1.80464 1.81334 1.82209 1.83080 1.83614 1.84425 1.85486 1.86181 1.86778 1.87138 1.87837 1.88448 1.88964 1.89820 1.90912 1.91818 1.92319 1.92998 1.93366 1.94004 1.95188 1.96123 1.96276 1.96850 1.97281 1.97730 1.98633 1.99381 1.99779 2.00464 2.00681 2.01239 2.01893 2.02741 2.03784 2.04029 2.04450 2.05380 2.05711 2.06765 2.07278 2.07483 2.09021 2.09531 2.10190 2.10561 2.11033 2.13013 2.14389 2.15259 2.15925 2.17755 2.19321 2.19889 2.20648 2.20965 2.22794 2.26282 2.26975 2.28659 2.30580 2.31157 2.31790 2.32757 2.33194 2.35983 2.37620 2.39087 2.39941 2.40504 2.41109 2.41963 2.42351 2.42855 2.44083 2.44462 2.45344 2.46077 2.47274 2.48176 2.48473 2.49569 2.50865 2.51681 2.52180 2.53361 2.53724 2.55864 2.56446 2.57198 2.57263 2.58750 2.59395 2.60465 2.60852 2.61268 2.61365 2.62776 2.63317 2.63641 2.64650 2.66151 2.67186 2.68650 2.69621 2.70388 2.71175 2.72453 2.74967 2.75642 2.77005 2.79481 2.80310 2.80710 2.81887 2.83485 2.84009 2.85732 2.86740 2.88009 2.88116 2.90133 2.91886 2.93762 2.96639 2.99991 3.04688 3.06114 3.07033 3.08009 3.09535 3.11014 3.14716 3.18257 3.20875 3.22695 3.23023 3.24774 3.26441 3.27882 3.28785 3.29012 3.30986 3.31207 3.34251 3.34895 3.35795 3.40841 3.42925 3.44623 3.46084 3.48129 3.52193 3.53835 3.54877 3.55626 3.59015 3.84366 3.90418 4.32263 4.34571 4.35904 4.37616 4.39757 4.41462 4.42354 4.44924 4.48897 4.51709 4.52474 4.53883 4.59593 4.60510 4.63241 4.64946 4.69281 4.70749 4.76330 4.80704 4.88337 4.91024 4.94431 6.29661 6.59433 7.30687 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 42 O C O C C C C C F F F C C C C C N C C C C C C C C C H H H H H H H H H H H H H H H H -0.494344 0.768741 -0.258121 -0.158443 -0.508479 -0.765282 0.286329 0.792718 -0.285385 -0.324431 -0.314450 0.120383 -0.327813 -0.809136 0.974922 -0.441354 -0.552171 -0.051865 0.114137 0.215928 0.215980 -0.133365 -0.107542 -0.141096 -0.114882 -0.410941 0.170469 0.175137 0.173060 0.192351 0.168406 0.208971 0.168209 0.177613 0.173794 0.162140 0.170621 0.148399 0.152726 0.155904 0.157354 0.154811 0.00000 -2.14563651e+00 -1.30598982e+00 -1.32804237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4537 -3.3195 -3.3755 7.2219 -160.4690 -160.4646 -196.1012 -0.6582 -32.6852 -15.7070 11.8759 11.8803 -23.7563 -0.6582 -32.6852 -15.7070 -717.6040 -5.4767 -2054.9548 -263.0077 -5.5278 -537.2727 -483.3475 -177.3640 -515.2995 -18.4128 -4138.1129 -3103.9606 -21374.9161 520.6392 -2032.8924 636.7884 -855.5390 -4386.0858 -2399.7183 -1323.4456 -3756.3730 -3316.1314 -281.7589 -774.8437 -293.4953 0 -1276.6849299 4.33E-9 7.816E-6 8.8294732,8.8327296,-17.6622028,-0.4893658,-24.3006653,-11.6777821 C01 [X(C20H16F3N1O2)] -2.1456365 -1.3059898 -1.3280424 0.000015570 0.000015060 -0.000004747 -0.000020219 0.000012500 0.000020317 0.000008372 -0.000008896 -0.000015060 -0.000005746 0.000016701 0.000006672 -0.000004143 -0.000011995 -0.000008488 0.000010206 0.000001840 0.000000202 -0.000006920 0.000008077 -0.000009937 0.000001560 0.000005016 0.000013565 0.000008054 0.000010692 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0.000000098 -0.000005569 0.000000104 0.000000764 0.000007328 -0.000000362 -0.000003164 0.000004356 -0.000002449 -0.000001694 0.000004530 -0.000001954 -0.000004740 0.000002124 -0.000000557 -0.000003157 -0.000000566 0.000001444 0.000005167 0.000004802 343.2147095999998 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9305,1.1567,-.1616;2.0957,.2927,.0662;1.8721,-.7414,-.7661;2.7153,-.8271,-1.933;1.1916,.2539,1.2563;.5593,-1.0624,1.6437;1.4084,-1.9483,2.6138;2.5682,-2.6607,1.9377;3.505,-1.8399,1.3904;3.2364,-3.4657,2.8111;2.1364,-3.4672,.9328;1.7972,-1.201,3.8753;2.9492,-.4081,3.9774;3.205,.3251,5.1322;2.2937,.2831,6.1986;2.5279,1.0708,7.3691;2.7103,1.7201,8.3185;1.1335,-.5036,6.1079;.9007,-1.2402,4.9529;1.0636,1.4207,1.9268;.2445,1.7474,3.1041;.8013,2.6033,4.0729;.0901,2.9428,5.2234;-1.2074,2.459,5.4129;-1.7901,1.6445,4.4362;-1.0727,1.2899,3.2941;2.4162,-1.7453,-2.4382;3.7668,-.8765,-1.6415;2.5526,.0344,-2.5851;.322,-1.6512,.7568;-.3765,-.893,2.1694;.7493,-2.7708,2.9077;3.651,-.3433,3.1555;4.0943,.9417,5.2024;.4266,-.5274,6.9297;.001,-1.8429,4.8774;1.6835,2.2402,1.5687;1.8079,2.9841,3.9275;.5484,3.5847,5.9698;-1.7647,2.7243,6.3064;-2.8078,1.2868,4.5619;-1.5507,.6807,2.5356; Gaussian 09 GINC-G5NODES1 G23BLIMBURG product2.5 ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) 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 0 343.2147095999998 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9305,1.1567,-.1616;2.0957,.2927,.0662;1.8721,-.7414,-.7661;2.7153,-.8271,-1.933;1.1916,.2539,1.2563;.5593,-1.0624,1.6437;1.4084,-1.9483,2.6138;2.5682,-2.6607,1.9377;3.505,-1.8399,1.3904;3.2364,-3.4657,2.8111;2.1364,-3.4672,.9328;1.7972,-1.201,3.8753;2.9492,-.4081,3.9774;3.205,.3251,5.1322;2.2937,.2831,6.1986;2.5279,1.0708,7.3691;2.7103,1.7201,8.3185;1.1336,-.5036,6.1079;.9007,-1.2402,4.9529;1.0636,1.4207,1.9268;.2445,1.7474,3.1041;.8013,2.6033,4.0729;.0901,2.9428,5.2234;-1.2074,2.459,5.4129;-1.7901,1.6445,4.4362;-1.0727,1.2899,3.2941;2.4162,-1.7453,-2.4382;3.7668,-.8765,-1.6415;2.5526,.0344,-2.5851;.322,-1.6512,.7568;-.3765,-.893,2.1694;.7493,-2.7708,2.9077;3.651,-.3433,3.1555;4.0943,.9417,5.2024;.4266,-.5274,6.9297;.001,-1.8429,4.8774;1.6835,2.2402,1.5687;1.8079,2.9841,3.9275;.5484,3.5847,5.9698;-1.7647,2.7243,6.3064;-2.8079,1.2868,4.5619;-1.5507,.6807,2.5356; product2.5 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 42 16 12 16 12 12 12 12 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3357943.1.iqtc06.q/Gau-33526.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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 2 3 5 4 27 28 29 6 20 7 30 31 8 12 32 9 10 11 13 19 14 33 15 34 16 18 17 19 35 36 21 37 22 26 23 38 24 39 25 40 26 41 42 1.2228 1.3461 1.4951 1.4422 1.0898 1.0923 1.0927 1.5108 1.3518 1.5643 1.0907 1.0866 1.5198 1.5169 1.0942 1.3605 1.3628 1.359 1.4022 1.4023 1.3915 1.0827 1.4034 1.0844 1.4302 1.4046 1.1646 1.3895 1.0843 1.0856 1.471 1.0882 1.4075 1.4072 1.3945 1.086 1.3976 1.0859 1.3988 1.086 1.3945 1.0861 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 3 3 3 27 27 28 2 2 6 5 5 5 7 7 30 6 6 6 8 8 12 7 7 7 9 9 10 7 7 13 12 12 14 13 13 15 14 14 16 15 15 19 12 12 18 5 5 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 5 5 4 27 28 29 28 29 29 6 20 20 7 30 31 30 31 31 8 12 32 12 32 32 9 10 11 10 11 11 13 19 19 14 33 33 15 34 34 16 18 18 19 35 35 18 36 36 21 37 37 22 26 26 23 38 38 24 39 39 25 40 40 26 41 41 25 42 42 122.7505 125.4132 111.8264 116.6697 105.3481 110.4576 110.4222 110.4812 110.2926 109.768 118.6722 115.4451 125.821 115.1688 110.6659 110.4067 108.4587 104.8121 106.8717 113.8178 112.0793 105.3885 113.9068 103.106 107.5395 114.9397 111.471 111.3859 106.0535 106.2207 106.2076 123.3497 117.4771 119.0164 120.623 120.7337 118.6385 119.6999 120.2681 120.0215 119.9425 120.2639 119.7735 119.2725 120.1203 120.6058 121.1189 119.4705 119.4024 129.8949 115.6527 114.4151 117.7508 123.8527 118.3635 120.9404 119.1943 119.8514 120.063 119.7186 120.2184 119.5801 120.2225 120.1924 120.3681 120.0879 119.5436 120.6231 120.0653 119.2852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 16 16 17 17 23 23 -1 -2 179.413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9527 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 1 5 1 1 3 3 2 2 2 2 2 2 20 20 20 2 2 6 6 5 5 5 30 30 30 31 31 31 6 6 6 12 12 12 32 32 32 6 6 8 8 32 32 7 7 19 19 7 7 13 13 12 12 33 33 13 13 34 34 14 14 16 16 15 15 35 35 5 5 37 37 20 20 26 26 20 20 22 22 21 21 38 38 22 22 39 39 23 23 40 40 24 24 41 41 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 5 5 5 5 4 4 4 6 6 6 6 6 6 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 6 20 6 20 27 28 29 7 30 31 7 30 31 21 37 21 37 8 12 32 8 12 32 8 12 32 9 10 11 9 10 11 9 10 11 13 19 13 19 13 19 14 33 14 33 18 36 18 36 15 34 15 34 16 18 16 18 19 35 19 35 12 36 12 36 22 26 22 26 23 38 23 38 25 42 25 42 24 39 24 39 25 40 25 40 26 41 26 41 21 42 21 42 2.7893 -178.3 -159.7913 17.5184 21.3328 -161.3575 177.0428 57.7249 -63.8819 88.275 -35.1698 -153.2875 -88.7286 147.8265 29.7088 178.3505 -4.0201 -4.5608 173.0686 -76.2533 54.8251 171.5014 48.3533 179.4317 -63.892 162.2291 -66.6925 49.9838 62.1359 -177.1587 -58.7249 -68.0385 52.6668 171.1007 175.7514 -63.5433 54.8905 -87.351 88.0453 43.6822 -140.9215 157.2747 -27.329 175.6376 -3.5588 0.3083 -178.888 -175.2349 3.72 0.368 179.3229 -0.7599 -179.5826 178.4531 -0.3697 -177.8208 0.5464 1.0048 179.3721 0.1162 -179.4602 178.4862 -1.0902 -0.5762 -179.5318 178.998 0.0424 141.3351 -40.7927 -36.3181 141.5541 -179.1537 -0.5144 2.8545 -178.5062 -179.8248 -1.7088 -1.9649 176.1511 -1.5871 178.4636 179.7825 -0.1668 -0.6193 -179.8046 179.3298 0.1444 1.4992 -178.2886 -179.3152 0.897 -0.1844 -178.3149 179.6046 1.4741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00204 0.00430 0.00483 0.00668 0.00855 0.01391 0.01538 0.01667 0.01681 0.01714 0.01752 0.01775 0.01896 0.01936 0.02130 0.02292 0.02309 0.02408 0.02497 0.02545 0.02648 0.02754 0.02793 0.02834 0.02850 0.02891 0.03474 0.03777 0.04109 0.04680 0.04803 0.05242 0.06650 0.07063 0.07437 0.07965 0.08051 0.08406 0.09454 0.09768 0.10391 0.10706 0.11309 0.11438 0.11655 0.11850 0.12114 0.12228 0.12412 0.12670 0.12735 0.12882 0.13495 0.15629 0.16846 0.16907 0.17672 0.18318 0.18857 0.19113 0.19221 0.19271 0.19287 0.19391 0.19702 0.20377 0.21560 0.21946 0.22756 0.23369 0.23444 0.23888 0.25692 0.26212 0.26743 0.29021 0.29893 0.30834 0.31570 0.31846 0.32232 0.33317 0.33503 0.34067 0.34281 0.34333 0.34766 0.35105 0.35680 0.35882 0.35967 0.36042 0.36125 0.36214 0.36273 0.36287 0.36456 0.36555 0.36822 0.37336 0.37631 0.39020 0.41064 0.41427 0.42160 0.43365 0.43994 0.45769 0.46120 0.46546 0.46614 0.46992 0.50404 0.50818 0.51625 0.58131 0.73691 0.81128 1.22175 Angle between quadratic step and forces= 79.64 degrees. 1 2 3 0.00101943 0.00000117 0.00000000 0.00000112 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 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 D90 D91 D92 D93 D94 D95 2.31075 2.54383 2.82542 2.72539 2.05939 2.06407 2.06483 2.85494 2.55446 2.95601 2.06112 2.05343 2.87206 2.86648 2.06779 2.57094 2.57532 2.56807 2.64979 2.64990 2.62961 2.04592 2.65208 2.04928 2.70260 2.65438 2.20074 2.62585 2.04904 2.05155 2.77981 2.05639 2.65977 2.65925 2.63531 2.05226 2.64116 2.05198 2.64340 2.05232 2.63531 2.05249 2.04847 2.14240 2.18887 1.95174 2.03627 1.83867 1.92785 1.92723 1.92826 1.92497 1.91581 2.07122 2.01490 2.19599 2.01008 1.93148 1.92696 1.89296 1.82932 1.86526 1.98650 1.95615 1.83938 1.98805 1.79954 1.87692 2.00608 1.94554 1.94405 1.85098 1.85390 1.85367 2.15286 2.05036 2.07723 2.10527 2.10720 2.07063 2.08916 2.09907 2.09477 2.09339 2.09900 2.09044 2.08170 2.09649 2.10497 2.11392 2.08515 2.08397 2.26709 2.01852 1.99692 2.05514 2.16164 2.06583 2.11081 2.08033 2.09180 2.09549 2.08948 2.09821 2.08707 2.09828 2.09775 2.10082 2.09593 2.08643 2.10527 2.09553 2.08192 3.13135 3.14077 0.04868 -3.11192 -2.78888 0.30575 0.37233 -2.81622 3.08998 1.00749 -1.11495 1.54069 -0.61383 -2.67537 -1.54861 2.58006 0.51852 3.11280 -0.07016 -0.07960 3.02062 -1.33087 0.95688 2.99326 0.84392 3.13167 -1.11513 2.83143 -1.16400 0.87238 1.08448 -3.09200 -1.02494 -1.18750 0.91921 2.98627 3.06744 -1.10904 0.95802 -1.52456 1.53668 0.76240 -2.45954 2.74496 -0.47698 3.06545 -0.06211 0.00538 -3.12218 -3.05843 0.06493 0.00642 3.12977 -0.01326 -3.13431 3.11459 -0.00645 -3.10356 0.00954 0.01754 3.13063 0.00203 -3.13217 3.11517 -0.01903 -0.01006 -3.13342 3.12411 0.00074 2.46676 -0.71197 -0.63387 2.47058 -3.12682 -0.00898 0.04982 -3.11552 -3.13853 -0.02982 -0.03429 3.07442 -0.02770 3.11478 3.13780 -0.00291 -0.01081 -3.13818 3.12990 0.00252 0.02617 -3.11172 -3.12964 0.01566 -0.00322 -3.11218 3.13469 0.02573 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00069 0.00061 0.00240 0.00259 0.00252 0.00006 0.00001 0.00007 0.00015 0.00010 0.00016 0.00012 0.00000 0.00003 -0.00008 -0.00061 -0.00056 -0.00048 -0.00057 -0.00052 -0.00044 -0.00061 -0.00056 -0.00048 -0.00029 -0.00020 -0.00023 -0.00040 -0.00032 -0.00035 -0.00038 -0.00029 -0.00032 0.00036 0.00038 0.00044 0.00045 0.00033 0.00034 0.00002 0.00005 0.00000 0.00004 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00003 0.00004 -0.00017 -0.00016 -0.00006 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00005 0.00000 0.00008 0.00004 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 2.31077 2.54388 2.82537 2.72535 2.05940 2.06410 2.06480 2.85491 2.55447 2.95599 2.06112 2.05342 2.87206 2.86649 2.06777 2.57096 2.57534 2.56816 2.64981 2.64989 2.62959 2.04592 2.65211 2.04927 2.70258 2.65436 2.20075 2.62588 2.04904 2.05154 2.77984 2.05638 2.65976 2.65925 2.63532 2.05226 2.64115 2.05198 2.64340 2.05232 2.63532 2.05249 2.04845 2.14237 2.18890 1.95175 2.03619 1.83867 1.92776 1.92731 1.92814 1.92503 1.91588 2.07125 2.01486 2.19600 2.01011 1.93149 1.92694 1.89297 1.82932 1.86522 1.98651 1.95625 1.83934 1.98801 1.79945 1.87696 2.00610 1.94555 1.94399 1.85103 1.85388 1.85368 2.15282 2.05042 2.07721 2.10529 2.10718 2.07063 2.08914 2.09909 2.09477 2.09339 2.09901 2.09044 2.08169 2.09652 2.10495 2.11393 2.08515 2.08397 2.26708 2.01855 1.99690 2.05515 2.16161 2.06585 2.11079 2.08033 2.09181 2.09550 2.08948 2.09820 2.08706 2.09828 2.09776 2.10083 2.09593 2.08642 2.10526 2.09554 2.08192 3.13156 3.14076 0.04860 -3.11200 -2.78819 0.30637 0.37301 -2.81561 3.09238 1.01008 -1.11243 1.54075 -0.61382 -2.67530 -1.54846 2.58016 0.51867 3.11292 -0.07016 -0.07957 3.02054 -1.33148 0.95632 2.99278 0.84336 3.13116 -1.11557 2.83083 -1.16456 0.87190 1.08419 -3.09221 -1.02517 -1.18790 0.91889 2.98592 3.06706 -1.10933 0.95770 -1.52420 1.53706 0.76284 -2.45909 2.74529 -0.47664 3.06547 -0.06206 0.00539 -3.12215 -3.05847 0.06488 0.00639 3.12974 -0.01326 -3.13426 3.11457 -0.00644 -3.10358 0.00955 0.01748 3.13061 0.00198 -3.13220 3.11517 -0.01901 -0.01000 -3.13336 3.12414 0.00078 2.46659 -0.71213 -0.63393 2.47053 -3.12682 -0.00901 0.04982 -3.11555 -3.13851 -0.02983 -0.03427 3.07441 -0.02773 3.11483 3.13780 -0.00283 -0.01077 -3.13814 3.12985 0.00249 0.02615 -3.11174 -3.12966 0.01564 -0.00324 -3.11217 3.13467 0.02574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005043 0.001019 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.340678e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 42 42 42 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1039649314 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.222797 0.000000 2.255721 1.346135 0.000000 2.668302 2.373785 1.442214 0.000000 2.418584 1.495150 2.354603 3.696296 0.000000 3.715653 2.585625 2.762944 4.182919 1.510769 0.000000 4.434044 3.461950 3.618805 4.861999 2.596037 1.564252 0.000000 4.371632 3.528311 3.388114 4.285636 3.294626 2.583968 1.519830 0.000000 3.423239 2.878910 2.919538 3.562941 3.123203 3.057150 2.429930 1.360485 0.000000 5.504264 4.791835 4.698893 5.453455 4.520434 3.782312 2.383983 1.362802 2.175680 0.000000 4.817588 3.858776 3.222825 3.939363 3.852827 2.962407 2.379695 1.358965 2.174997 2.176665 0.000000 4.810354 4.102399 4.664714 5.892310 3.056538 2.555702 1.516877 2.545451 3.082163 2.886687 3.729466 0.000000 4.424980 4.064180 4.875696 5.929915 3.306334 3.403818 2.570158 3.062643 3.008657 3.285113 4.391873 1.402209 0.000000 5.365735 5.186140 6.140335 7.175272 4.368196 4.592834 3.838995 4.418662 4.333385 4.445027 5.758268 2.427011 1.391527 0.000000 6.451439 6.135641 7.052284 8.217909 5.063742 5.056228 4.314319 5.186163 5.393868 5.139823 6.466679 2.801204 2.416836 1.403422 0.000000 7.541956 7.356965 8.360367 9.495632 6.310208 6.419161 5.742861 6.589786 6.721045 6.469742 7.884935 4.231007 3.723984 2.453275 1.430155 0.000000 8.501677 8.397402 9.449444 10.563273 7.370925 7.544658 6.906165 7.741164 7.829720 7.582947 9.043539 5.395228 4.840578 3.513356 2.594702 1.164582 0.000000 6.729922 6.169432 6.917637 8.201384 4.910641 4.535488 3.790895 4.909309 5.446516 4.905637 6.047287 2.431296 2.800806 2.435078 1.404637 2.452229 3.509667 0.000000 6.001890 5.259032 5.822292 7.132934 3.997634 3.331460 2.496017 3.726825 4.453463 3.872439 4.758888 1.402266 2.416621 2.791374 2.410921 3.718368 4.833760 1.389538 0.000000 2.813628 2.408204 3.546846 4.762268 1.351764 2.549530 3.455551 4.349933 4.108548 5.420346 5.102025 3.347836 3.332418 4.007564 4.588635 5.646689 6.607222 4.603155 4.032841 0.000000 4.269545 3.843491 4.880811 6.173048 2.557709 3.182266 3.905523 5.117796 5.141741 6.017845 5.957039 3.420337 3.567134 3.860184 3.989893 4.884831 5.768097 3.857427 3.574086 1.471015 0.000000 4.955533 4.802910 5.979088 7.176518 3.688461 4.404135 4.818086 5.948991 5.852221 6.659943 6.963722 3.937421 3.700139 3.477138 3.482697 4.024251 4.738131 3.728812 3.944151 2.464349 1.407490 0.000000 6.344821 6.135349 7.254202 8.504059 4.917420 5.392203 5.698276 6.952414 7.016322 7.535780 7.980275 4.680023 4.577713 4.069867 3.588984 3.748472 4.235596 3.707904 4.269384 3.759286 2.438060 1.394548 0.000000 7.063472 6.647535 7.609544 8.952531 5.281440 5.452266 5.839531 7.248600 7.541058 7.849730 8.146815 4.978617 5.249513 4.909329 4.196308 4.439106 4.933250 3.839192 4.282426 4.288109 2.818553 2.418874 1.397641 0.000000 6.607709 6.001971 6.794733 8.183804 4.575523 4.543652 5.143852 6.616035 7.032550 7.349927 7.336242 4.613043 5.185025 5.213107 4.651522 5.251249 5.944043 3.994542 3.978556 3.806665 2.433985 2.786806 2.416673 1.398828 0.000000 5.290122 4.631685 5.411417 6.793651 3.217528 3.304564 4.135668 5.541000 5.863042 6.435611 6.205112 3.844235 4.418739 4.754765 4.558695 5.442143 6.303990 4.000090 3.612015 2.539762 1.407213 2.417258 2.793984 2.423609 1.394547 0.000000 3.724079 3.244692 2.024751 1.089785 4.375621 4.536114 5.155571 4.473268 3.981528 5.584582 3.795711 6.367066 6.575137 7.887900 8.872638 10.204203 11.304959 8.730526 7.561702 5.559316 6.901642 7.994500 9.278418 9.614807 8.743025 7.365028 0.000000 2.650123 2.660013 2.091453 1.092261 4.038183 4.595101 4.981816 4.175042 3.192012 5.177887 3.999671 5.866792 5.697364 6.902292 8.061121 9.301475 10.346977 8.193004 7.199424 5.031582 6.466258 7.318267 8.673629 9.253696 8.612331 7.243862 1.792667 0.000000 2.697322 2.702726 2.091321 1.092659 4.081345 4.801998 5.680603 5.264990 4.497180 6.468151 4.981040 6.620683 6.589362 7.750240 8.791034 10.008028 11.034268 8.824441 7.821384 4.949363 6.374126 7.348137 8.688829 9.164239 8.411315 7.020286 1.790945 1.787241 0.000000 3.941056 2.720613 2.355817 3.693512 2.152933 1.090699 2.171843 2.731112 3.250913 4.000763 2.573070 3.479051 4.338171 5.600085 6.102630 7.483132 8.616775 5.532575 4.255662 3.369785 4.131176 5.415416 6.411661 6.396194 5.372226 4.127122 3.821292 4.268271 4.357207 0.000000 4.535571 3.455641 3.700921 5.137493 2.146627 1.086627 2.120549 3.442326 4.070600 4.481476 3.803963 2.780238 3.816304 4.805063 4.974654 6.271214 7.359867 4.235915 3.082074 2.736070 2.868991 4.151425 4.925244 4.737700 3.684501 2.552364 5.454872 5.629389 5.660885 1.748810 0.000000 5.440941 4.390057 4.344720 5.574599 3.474431 2.133691 1.094227 2.064320 3.280694 2.584208 2.511805 2.121005 3.400924 4.534637 4.747763 6.150188 7.300000 3.940654 2.558958 4.316224 4.550572 5.499185 6.200182 6.120004 5.317869 4.467414 5.692914 5.778324 6.425931 2.462225 2.310525 0.000000 3.711132 3.516764 4.324596 5.196460 3.164213 3.515826 2.810430 2.832975 2.318849 3.168576 4.122288 2.165636 1.082653 2.133682 3.390402 4.584222 5.639031 3.883199 3.405641 3.363912 3.997245 4.200545 5.268240 6.045770 5.932654 4.999895 5.897469 4.827956 5.856947 4.306529 4.182684 3.791276 0.000000 5.492991 5.549431 6.587384 7.479598 4.946728 5.401533 4.718736 5.095472 4.755619 5.087153 6.442102 3.410086 2.152573 1.084432 2.160669 2.676794 3.497401 3.416841 3.875769 4.488216 4.457945 3.857577 4.476480 5.518543 5.975551 5.519081 8.271279 7.088814 7.990269 6.380914 5.705505 5.498806 2.457072 0.000000 7.706647 7.111016 7.833325 9.158385 5.777771 5.314649 4.648584 5.835824 6.471741 5.787203 6.894050 3.414910 3.885045 3.417203 2.162710 2.676277 3.492158 1.084305 2.154233 5.406479 4.454548 4.254766 3.881643 3.726818 3.981051 4.332168 9.653964 9.205631 9.765602 6.275229 4.841356 4.616608 4.967338 4.312053 0.000000 6.555269 5.665410 6.046820 7.401456 4.350437 3.373092 2.667520 3.987620 4.943472 4.167925 4.770524 2.154730 3.400128 3.876978 3.394419 4.591664 5.645941 2.142570 1.085632 4.526198 4.011749 4.588716 4.799034 4.500301 3.945206 3.670635 7.704597 7.590205 8.107055 4.137529 2.894438 2.302298 4.305358 4.961355 2.474601 0.000000 2.392289 2.494042 3.791704 4.768179 2.070037 3.489513 4.325680 4.993808 4.471861 6.042574 5.760601 4.144289 3.797023 4.322168 5.063454 5.977036 6.847246 5.332433 4.917154 1.088193 2.161335 2.679758 4.048401 4.814831 4.543493 3.387764 5.698798 4.935501 4.782789 4.201926 3.797613 5.270323 3.614337 4.549907 6.162789 5.518202 0.000000 4.617426 4.715522 5.992776 7.049456 3.868947 4.811275 5.119882 6.033300 5.708630 6.699750 7.120050 4.185368 3.579338 3.236276 3.562151 4.002912 4.657554 4.167990 4.440530 2.645935 2.156760 1.086010 2.152178 3.402018 3.872792 3.401338 7.953554 7.053716 7.188136 5.809212 4.784781 5.939614 3.881256 3.320292 4.821971 5.240884 2.476443 0.000000 7.011664 6.934224 8.114136 9.306658 5.807233 6.349002 6.528025 7.703340 7.690182 8.179888 8.810300 5.371092 5.067072 4.287685 3.741464 3.492241 3.696894 4.132195 4.943400 4.614526 3.417569 2.150638 1.085860 2.158736 3.403611 3.879826 10.128710 9.391007 9.476659 7.391932 5.945387 7.057501 5.742348 4.488629 4.224388 5.563402 4.739769 2.473420 0.000000 8.144808 7.730189 8.675149 10.028542 6.351810 6.440542 6.748071 8.176660 8.530537 8.691679 9.079022 5.831426 6.120225 5.642141 4.737277 4.721198 5.008307 4.342648 4.965264 5.373989 3.904561 3.404052 2.158929 1.086040 2.159679 3.407384 10.673562 10.331119 10.243722 7.368695 5.668035 6.933065 6.976228 6.222959 3.970429 5.100889 5.879672 4.300019 2.490820 0.000000 7.433540 6.726406 7.375873 8.783969 5.290449 5.037054 5.660109 7.167331 7.725760 7.885730 7.759876 5.278905 6.029741 6.115943 5.450842 6.032962 6.689540 4.596713 4.504638 4.685084 3.413783 3.872749 3.402681 2.158644 1.086130 2.148990 9.245815 9.294483 9.021256 5.736433 4.048066 5.643872 6.808167 6.940408 4.399945 4.217064 5.480968 4.958677 4.304306 2.489554 0.000000 5.251903 4.420909 4.963766 6.359280 3.055884 2.878471 3.958972 5.337368 5.764135 6.339161 5.776515 4.067423 4.849061 5.430070 5.324955 6.336385 7.258036 4.622649 3.942391 2.784379 2.164197 3.404630 3.877371 3.399853 2.144468 1.084005 6.808772 6.938859 6.593639 3.479762 1.997324 4.164269 5.337600 6.248688 4.967678 3.776280 3.718496 4.303864 4.963192 4.294352 2.460472 0.000000 0.3287269 0.1599803 0.1323616 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. NBasis= 574 RedAO= T EigKep= 1.25D-06 NBF= 574 NBsUse= 572 1.00D-06 EigRej= 8.56D-07 NBFU= 572 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= 569 569 569 569 569 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1276.68492985145 -1276.68492985140 0.000000000043 -1276.68492985133 0.000000000071 -1276.68492985136 -0.000000000030 -1276.68492985 4 1.265202877163e+03 -7.790167821438e+03 2.843081791332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13712769307. IVT= 1007082 IEndB= 1007082 NGot= 26843545600 MDV= 13225830694 LenX= 13225830694 LenY= 13225500644 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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= 26843544604 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=13711780244. 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 2.60D+02 5.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 4.03D+01 9.20D-01. 126 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 5.46D-01 8.38D-02. 126 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 3.05D-03 5.43D-03. 126 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 8.22D-06 2.59D-04. 116 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.43D-08 8.86D-06. 39 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 1.89D-11 2.67D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 4.85D-14 1.34D-08. 3 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 1.34D-14 7.60D-09. 2 vectors produced by pass 9 Test12= 4.45D-14 1.00D-09 XBig12= 5.44D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 793 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.390 26.247 318.702 -42.407 102.217 421.811 361.693 46.259 348.225 -41.535 112.617 447.113 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT48535.900S 2025-03-12T08:53:53.000 -14.35447 -10.45029 -10.32210 -10.25090 -10.23905 -10.23394 -10.23155 -10.22403 -10.21508 -10.21498 -10.21347 -10.21076 -10.20929 -10.20635 -10.20555 -10.20424 -10.19704 -10.19610 -10.19595 -10.19507 -10.19445 -1.32261 -1.23693 -1.23490 -1.10874 -1.01838 -0.92499 -0.88659 -0.86614 -0.84548 -0.81161 -0.77314 -0.76706 -0.75913 -0.75028 -0.72385 -0.70901 -0.67387 -0.63846 -0.63277 -0.62707 -0.60913 -0.60160 -0.60042 -0.58547 -0.56134 -0.55250 -0.54308 -0.51571 -0.50880 -0.49210 -0.48796 -0.48292 -0.47991 -0.47597 -0.46523 -0.46116 -0.45680 -0.45231 -0.44777 -0.43792 -0.43224 -0.43070 -0.42855 -0.42499 -0.42216 -0.41902 -0.40675 -0.40583 -0.39902 -0.38974 -0.38318 -0.38044 -0.36990 -0.36487 -0.36059 -0.35310 -0.35048 -0.34494 -0.34314 -0.34189 -0.30876 -0.29971 -0.28069 -0.27378 -0.26632 -0.25433 -0.23791 -0.06546 -0.05903 -0.02596 -0.01541 -0.00237 0.00236 0.01130 0.01454 0.01753 0.02034 0.02950 0.03291 0.03324 0.03905 0.04262 0.04541 0.05121 0.05256 0.05758 0.06144 0.06287 0.06466 0.06880 0.07182 0.07695 0.08234 0.08333 0.08440 0.08933 0.09302 0.09687 0.10227 0.10849 0.11141 0.11251 0.11691 0.11849 0.12437 0.12827 0.13097 0.13222 0.13816 0.13902 0.14170 0.14617 0.15015 0.15505 0.15646 0.15757 0.16290 0.16585 0.16965 0.17241 0.17499 0.17605 0.18072 0.18272 0.18455 0.19034 0.19163 0.19365 0.19689 0.19978 0.20112 0.20555 0.20953 0.21192 0.21339 0.21537 0.21827 0.21941 0.22403 0.22634 0.22818 0.22989 0.23347 0.23609 0.23701 0.24280 0.24503 0.24775 0.24987 0.25158 0.25547 0.25668 0.26013 0.26209 0.26326 0.26881 0.26996 0.27290 0.27618 0.28144 0.28220 0.28705 0.28806 0.28856 0.29346 0.29657 0.29847 0.30078 0.30360 0.30789 0.31136 0.31228 0.31398 0.31996 0.32218 0.32559 0.32989 0.33646 0.33788 0.33980 0.34219 0.34847 0.35285 0.35354 0.35716 0.36307 0.36834 0.36959 0.37438 0.37837 0.38108 0.38366 0.38545 0.39258 0.39864 0.40054 0.40482 0.40694 0.41445 0.41669 0.42310 0.43154 0.43536 0.44367 0.44760 0.45747 0.46498 0.47388 0.48627 0.49906 0.50568 0.51679 0.52873 0.54280 0.55262 0.55831 0.57384 0.58236 0.59943 0.62450 0.62976 0.64252 0.66638 0.67462 0.68678 0.69071 0.69660 0.70967 0.71853 0.71899 0.72804 0.73073 0.73963 0.74773 0.75134 0.76344 0.77060 0.77639 0.77793 0.78558 0.78673 0.79106 0.80422 0.80733 0.81315 0.81682 0.82403 0.82868 0.83443 0.83891 0.84606 0.85363 0.86006 0.86287 0.87563 0.88309 0.88970 0.90009 0.90878 0.91171 0.91931 0.92567 0.93832 0.94709 0.95204 0.95469 0.96252 0.96688 0.97414 0.97892 0.99167 0.99582 1.00419 1.00801 1.01717 1.02326 1.02833 1.03160 1.04082 1.05012 1.05354 1.05821 1.07344 1.08055 1.08582 1.09924 1.10322 1.10903 1.12692 1.13519 1.15231 1.15751 1.16201 1.17574 1.17776 1.18562 1.19315 1.19621 1.20987 1.22422 1.22960 1.24230 1.24415 1.25314 1.25852 1.26417 1.27890 1.29335 1.30146 1.31160 1.31491 1.32279 1.33378 1.35423 1.35645 1.36975 1.37291 1.37973 1.38069 1.39226 1.39474 1.40132 1.41011 1.41745 1.42239 1.44026 1.44596 1.44802 1.46688 1.46746 1.47311 1.47887 1.49048 1.49920 1.52913 1.53062 1.54810 1.55111 1.56181 1.56833 1.57747 1.61242 1.62679 1.64171 1.65009 1.65625 1.66913 1.67099 1.68710 1.69294 1.71340 1.72151 1.72345 1.73877 1.74476 1.75772 1.77345 1.78211 1.78548 1.79354 1.79946 1.80464 1.81334 1.82209 1.83080 1.83614 1.84425 1.85486 1.86181 1.86778 1.87138 1.87837 1.88448 1.88964 1.89820 1.90912 1.91818 1.92319 1.92998 1.93366 1.94004 1.95188 1.96123 1.96276 1.96850 1.97281 1.97730 1.98633 1.99381 1.99779 2.00464 2.00681 2.01239 2.01893 2.02741 2.03784 2.04029 2.04450 2.05380 2.05711 2.06765 2.07278 2.07483 2.09021 2.09531 2.10190 2.10561 2.11033 2.13013 2.14389 2.15259 2.15925 2.17755 2.19321 2.19889 2.20648 2.20965 2.22794 2.26282 2.26975 2.28659 2.30580 2.31157 2.31790 2.32757 2.33194 2.35983 2.37620 2.39087 2.39941 2.40504 2.41109 2.41963 2.42351 2.42855 2.44083 2.44462 2.45344 2.46077 2.47274 2.48176 2.48473 2.49569 2.50865 2.51681 2.52180 2.53361 2.53724 2.55864 2.56446 2.57198 2.57263 2.58750 2.59395 2.60465 2.60852 2.61268 2.61365 2.62776 2.63317 2.63641 2.64650 2.66151 2.67186 2.68650 2.69621 2.70388 2.71175 2.72453 2.74967 2.75642 2.77005 2.79481 2.80310 2.80710 2.81887 2.83485 2.84009 2.85732 2.86740 2.88009 2.88116 2.90133 2.91886 2.93762 2.96639 2.99991 3.04688 3.06114 3.07033 3.08009 3.09535 3.11014 3.14716 3.18257 3.20875 3.22695 3.23023 3.24774 3.26441 3.27882 3.28785 3.29012 3.30986 3.31207 3.34251 3.34895 3.35795 3.40841 3.42925 3.44623 3.46084 3.48129 3.52193 3.53835 3.54877 3.55626 3.59015 3.84366 3.90418 4.32263 4.34571 4.35904 4.37616 4.39757 4.41462 4.42354 4.44924 4.48897 4.51709 4.52474 4.53883 4.59593 4.60510 4.63241 4.64946 4.69281 4.70749 4.76330 4.80704 4.88337 4.91024 4.94431 6.29661 6.59433 7.30687 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 42 O C O C C C C C F F F C C C C C N C C C C C C C C C H H H H H H H H H H H H H H H H -0.494344 0.768741 -0.258121 -0.158443 -0.508479 -0.765282 0.286329 0.792718 -0.285385 -0.324431 -0.314450 0.120383 -0.327813 -0.809136 0.974922 -0.441354 -0.552171 -0.051865 0.114137 0.215928 0.215980 -0.133365 -0.107542 -0.141096 -0.114882 -0.410941 0.170469 0.175137 0.173060 0.192351 0.168406 0.208971 0.168209 0.177613 0.173793 0.162140 0.170621 0.148399 0.152726 0.155904 0.157354 0.154811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O C O C C C C C F F F C C C C C N C C C C C C C C C -0.494344 0.768741 -0.258121 0.360223 -0.508479 -0.404525 0.495301 0.792718 -0.285385 -0.324431 -0.314450 0.120383 -0.159605 -0.631524 0.974922 -0.441354 -0.552171 0.121928 0.276277 0.386550 0.215980 0.015034 0.045184 0.014808 0.042472 -0.256131 0.00000 -2.14563651e+00 -1.30598982e+00 -1.32804237e+00 3.27389803e+02 2.62473406e+01 3.18702063e+02 -4.24073887e+01 1.02216611e+02 4.21810891e+02 -18.8987 -16.5831 -14.4852 -0.0005 -0.0004 -0.0002 14.3346 34.5046 42.8941 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|A|A|A 10.6710 34.4604 42.7718 51.2971 58.8180 65.1048 68.7117 80.0257 101.3713 116.1509 120.3332 120.8382 132.5403 155.9238 172.8538 197.5114 220.2078 266.9656 272.8714 287.1873 290.4141 312.1534 339.8401 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