Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 180.11919999999992 1 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;3;4;1;2;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/rA:39nO0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4428,.6296,-.1501;-5.4415,.6286,.1585;1.7805,.5226,-.5436;-1.7844,.5225,.5384;3.0502,.516,.1832;-3.0498,.5165,-.1814;.6581,.529,.3813;-.6586,.5341,-.3894;3.1645,-.7227,1.0916;-3.166,-.721,-1.0914;4.1963,.5669,-.8326;-4.1932,.5653,.8375;3.104,-2.044,.3348;-3.1029,-2.0434,-.3367;3.1203,1.4072,.8213;-3.1242,1.4078,-.8189;.7074,1.4083,1.036;.6408,-.3654,1.0111;-.6444,-.3549,-1.0269;-.7077,1.4195,-1.0356;1.7339,1.3427,-1.1478;-1.7348,1.339,1.1472;4.1261,-.6853,1.6205;2.4198,-.7161,1.8939;-2.4244,-.7132,-1.8965;-4.1293,-.6833,-1.617;4.1197,1.4623,-1.4604;4.2107,-.2967,-1.5042;-4.1157,1.4597,1.4665;-4.2057,-.2993,1.5078;2.1796,-2.1465,-.241;3.139,-2.8749,1.0478;3.9544,-2.1688,-.3412;-2.1764,-2.1468,.2355;-3.1405,-2.8733,-1.0507;-3.9508,-2.1693,.3422;5.4324,1.4256,.4083;-5.433,1.4257,-.3984;1.7043,-.0982,-1.3367; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 37 12 38 5 7 21 39 6 8 22 9 11 15 10 12 16 8 17 18 19 20 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4225 0.9724 1.4224 0.9724 1.463 1.4544 1.0197 1.01 1.4558 1.4589 1.0197 1.5403 1.5323 1.0983 1.5405 1.5323 1.0983 1.5257 1.0974 1.094 1.094 1.0972 1.5239 1.0981 1.0947 1.5239 1.0946 1.098 1.0962 1.0941 1.0962 1.0941 1.0939 1.0954 1.0935 1.0938 1.0954 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 11 12 5 5 5 7 7 21 6 6 8 3 3 3 9 9 11 4 4 4 10 10 12 3 3 3 8 8 17 4 4 4 7 7 19 5 5 5 13 13 23 6 6 6 14 14 25 1 1 1 5 5 27 2 2 2 6 6 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 37 38 7 21 39 21 39 39 8 22 22 9 11 15 11 15 15 10 12 16 12 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 107.5918 107.5891 110.7233 109.7335 116.9247 109.7551 116.3464 91.4661 110.8757 109.9243 109.6208 111.1616 108.6415 109.8981 111.233 107.7678 108.0862 111.1588 108.6448 110.03 111.2297 107.6931 108.0328 110.1692 110.3808 112.0055 109.7228 106.2534 108.1996 110.1632 111.9706 110.2688 106.2861 109.8049 108.2469 113.6683 108.7623 112.1418 107.6678 110.0111 104.0353 113.6675 112.1885 108.7458 110.0219 107.649 104.0078 109.8048 107.4574 108.5282 110.7636 112.9886 107.1034 109.8073 107.4364 108.5178 110.7805 113.0013 107.1004 112.0992 109.4606 112.0302 107.3699 108.7291 106.9154 112.0963 109.4636 112.0417 107.3628 108.7309 106.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 37 37 37 38 38 38 7 7 7 21 21 21 39 39 39 5 5 5 21 21 21 39 39 39 8 8 8 22 22 22 6 6 6 22 22 22 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 27 28 6 29 30 9 11 15 9 11 15 9 11 15 8 17 18 8 17 18 8 17 18 10 12 16 10 12 16 7 19 20 7 19 20 13 23 24 13 23 24 13 23 24 1 27 28 1 27 28 1 27 28 14 25 26 14 25 26 14 25 26 2 29 30 2 29 30 2 29 30 4 19 20 4 19 20 4 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -58.8522 61.6946 177.1969 -58.8715 61.6845 177.167 59.5545 -177.7319 -59.6624 -179.1373 -56.4237 61.6458 -76.8586 45.855 163.9245 -179.9305 58.738 -61.8931 58.7741 -62.5574 176.8114 -43.2426 -164.5741 74.7947 59.6937 -177.5966 -59.5137 -178.9401 -56.2304 61.8525 -179.5497 -61.4974 59.0933 58.9058 176.9581 -62.4512 60.3776 -179.6979 -65.1946 -60.8291 59.0954 173.5987 -179.1393 -59.2148 55.2885 177.0843 58.5596 -61.6062 -60.2453 -178.7699 61.0642 57.8729 -60.6518 179.1824 60.3786 -65.2466 -179.7327 -60.8281 173.5468 59.0606 -179.0256 55.3493 -59.1369 177.0803 58.5695 -61.6131 -60.2528 -178.7635 61.0538 57.7396 -60.7711 179.0462 179.2461 57.7462 -59.1208 -59.0309 179.4692 62.6022 57.7206 -63.7793 179.3537 -58.0698 -177.0958 64.4881 -178.6123 62.3617 -56.0545 68.6272 -50.3988 -168.815 -58.1374 -177.1547 64.4291 68.6306 -50.3867 -168.8029 -178.6456 62.3371 -56.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00161 0.00193 0.00263 0.00283 0.00334 0.00394 0.00426 0.00443 0.00510 0.00609 0.00810 0.01104 0.02735 0.03350 0.03409 0.03651 0.03904 0.04222 0.04349 0.04606 0.04684 0.04800 0.04867 0.04926 0.04939 0.04978 0.05064 0.05242 0.05366 0.05497 0.05610 0.05631 0.05709 0.05793 0.05925 0.05987 0.06191 0.08275 0.08761 0.08893 0.08958 0.09381 0.11307 0.11730 0.11814 0.12254 0.12389 0.12548 0.12593 0.13128 0.14011 0.14071 0.15598 0.15675 0.15816 0.16005 0.16073 0.16095 0.16183 0.16370 0.17056 0.17986 0.18412 0.19321 0.20421 0.21710 0.22474 0.22721 0.23418 0.24105 0.25091 0.26307 0.28754 0.29192 0.29593 0.30080 0.30455 0.31059 0.32262 0.33755 0.33768 0.33875 0.33982 0.34009 0.34085 0.34109 0.34168 0.34190 0.34210 0.34278 0.34300 0.34331 0.34387 0.34435 0.34490 0.34510 0.34587 0.34686 0.34912 0.36006 0.37214 0.38478 0.39995 0.42209 0.43246 0.44421 0.45656 0.46668 0.52910 0.53035 -1.25073605e-12 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.67143 1.82886 2.68683 1.82828 2.88227 2.85298 1.93841 1.93754 2.78577 2.75729 1.92557 2.89640 2.91612 2.06723 2.91125 2.90741 2.09269 2.88844 2.06362 2.05774 2.06827 2.08729 2.89893 2.06690 2.06818 2.89504 2.07238 2.06966 2.07701 2.06746 2.08135 2.06738 2.07132 2.06564 2.06644 2.06636 2.06856 2.06896 1.89088 1.87765 2.02188 1.89364 1.90639 1.88838 1.90437 1.84053 1.99878 1.89158 1.88555 1.95364 1.88320 1.82526 1.99032 1.90781 1.89561 1.95788 1.87787 1.93218 1.96031 1.86983 1.86409 1.93646 1.85671 1.88375 1.95038 1.92972 1.90417 1.89144 1.90089 1.97899 1.90228 1.92182 1.86718 2.03017 1.82926 1.91091 1.90874 1.92391 1.85050 2.01248 1.90327 1.86529 1.90980 1.91823 1.84731 1.93641 1.94984 1.86049 1.91162 1.92683 1.87728 1.97299 1.93682 1.85591 1.90392 1.91867 1.87253 1.97421 1.90782 1.95734 1.85829 1.88640 1.87466 1.93961 1.92833 1.95097 1.88775 1.88118 1.87334 -1.28050 0.85807 2.90417 -1.11715 1.02837 3.05921 1.19386 -2.88560 -0.86972 -2.96236 -0.75864 1.25724 -0.96441 1.23931 -3.02799 3.08933 0.96451 -1.07711 0.95956 -1.16526 3.07631 -1.03454 3.12383 1.08221 1.31030 -2.80835 -0.77739 -2.86674 -0.70221 1.32875 -2.97353 -0.90631 1.17033 1.20019 -3.01579 -0.93914 1.04920 -3.12408 -1.14563 -1.09488 1.01503 2.99348 3.06299 -1.11029 0.86816 3.12577 0.96519 -1.09880 -0.97539 -3.13597 1.08323 1.15664 -1.00394 -3.06793 1.00446 -1.15161 -3.14107 -1.11340 3.01371 1.02425 3.12822 0.97215 -1.01731 -3.11815 1.00135 -1.04741 -0.95509 -3.11877 1.11565 1.08990 -1.07378 -3.12254 -3.13401 1.08284 -0.96030 -1.06497 -3.13130 1.10875 1.05968 -1.00665 -3.04979 -1.12041 3.09562 1.01856 3.09578 1.02862 -1.04844 1.06784 -0.99931 -3.07637 -0.97958 -3.07523 1.12299 1.17304 -0.92261 -3.00757 -3.08869 1.09884 -0.98612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.67143 1.82886 2.68683 1.82828 2.88227 2.85298 1.93841 1.93754 2.78577 2.75729 1.92557 2.89640 2.91612 2.06723 2.91125 2.90741 2.09269 2.88844 2.06362 2.05774 2.06827 2.08729 2.89893 2.06690 2.06817 2.89504 2.07238 2.06966 2.07701 2.06746 2.08135 2.06738 2.07132 2.06564 2.06644 2.06636 2.06856 2.06896 1.89088 1.87765 2.02188 1.89364 1.90639 1.88838 1.90437 1.84053 1.99878 1.89158 1.88555 1.95364 1.88320 1.82526 1.99031 1.90781 1.89561 1.95787 1.87787 1.93218 1.96031 1.86983 1.86409 1.93646 1.85671 1.88375 1.95038 1.92972 1.90417 1.89144 1.90089 1.97899 1.90228 1.92182 1.86718 2.03017 1.82926 1.91091 1.90874 1.92391 1.85050 2.01248 1.90327 1.86529 1.90980 1.91823 1.84731 1.93641 1.94984 1.86049 1.91162 1.92683 1.87728 1.97299 1.93682 1.85591 1.90392 1.91867 1.87253 1.97421 1.90782 1.95734 1.85829 1.88640 1.87466 1.93961 1.92833 1.95097 1.88775 1.88118 1.87334 -1.28050 0.85807 2.90417 -1.11717 1.02836 3.05920 1.19384 -2.88561 -0.86974 -2.96238 -0.75865 1.25723 -0.96443 1.23930 -3.02801 3.08930 0.96449 -1.07713 0.95954 -1.16528 3.07629 -1.03456 3.12381 1.08219 1.31031 -2.80834 -0.77738 -2.86673 -0.70220 1.32876 -2.97352 -0.90631 1.17034 1.20019 -3.01578 -0.93913 1.04919 -3.12408 -1.14563 -1.09489 1.01502 2.99347 3.06298 -1.11029 0.86816 3.12577 0.96519 -1.09879 -0.97539 -3.13597 1.08323 1.15664 -1.00394 -3.06793 1.00446 -1.15161 -3.14107 -1.11340 3.01372 1.02426 3.12822 0.97215 -1.01731 -3.11815 1.00135 -1.04741 -0.95509 -3.11877 1.11565 1.08990 -1.07378 -3.12254 -3.13401 1.08284 -0.96030 -1.06497 -3.13130 1.10875 1.05968 -1.00665 -3.04979 -1.12042 3.09561 1.01855 3.09577 1.02861 -1.04844 1.06784 -0.99932 -3.07638 -0.97957 -3.07522 1.12300 1.17304 -0.92261 -3.00757 -3.08868 1.09885 -0.98611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000066 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.455022e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 37 12 38 5 7 21 39 6 8 22 9 11 15 10 12 16 8 17 18 19 20 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4137 0.9678 1.4218 0.9675 1.5252 1.5097 1.0258 1.0253 1.4742 1.4591 1.019 1.5327 1.5431 1.0939 1.5406 1.5385 1.1074 1.5285 1.092 1.0889 1.0945 1.1045 1.534 1.0938 1.0944 1.532 1.0967 1.0952 1.0991 1.0941 1.1014 1.094 1.0961 1.0931 1.0935 1.0935 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 5 5 5 7 7 21 6 6 8 3 3 3 9 9 11 4 4 4 10 10 12 3 3 3 8 8 17 4 4 4 7 7 19 5 5 5 13 13 23 6 6 6 14 14 25 1 1 1 5 5 27 2 2 2 6 6 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 37 38 7 21 39 21 39 39 8 22 22 9 11 15 11 15 15 10 12 16 12 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.3395 107.5816 115.8451 108.4978 109.2282 108.1962 109.1126 105.4547 114.5215 108.3797 108.0342 111.9351 107.8993 104.5796 114.0367 109.3094 108.6106 112.178 107.5939 110.7056 112.3173 107.1334 106.8045 110.951 106.3815 107.9307 111.7488 110.565 109.1012 108.3713 108.9128 113.388 108.9926 110.1122 106.9816 116.3201 104.8087 109.4869 109.3625 110.2321 106.0257 115.3064 109.0493 106.8731 109.4237 109.9063 105.8429 110.9479 111.7178 106.5981 109.5279 110.3992 107.5604 113.0438 110.9714 106.3358 109.0868 109.9317 107.2878 113.1138 109.3098 112.1473 106.4722 108.083 107.4099 111.1316 110.485 111.7821 108.16 107.7834 107.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 37 37 37 38 38 38 7 7 7 21 21 21 39 39 39 5 5 5 21 21 21 39 39 39 8 8 8 22 22 22 6 6 6 22 22 22 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 27 28 6 29 30 9 11 15 9 11 15 9 11 15 8 17 18 8 17 18 8 17 18 10 12 16 10 12 16 7 19 20 7 19 20 13 23 24 13 23 24 13 23 24 1 27 28 1 27 28 1 27 28 14 25 26 14 25 26 14 25 26 2 29 30 2 29 30 2 29 30 4 19 20 4 19 20 4 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -73.3671 49.1637 166.3967 -64.0082 58.9214 175.2798 68.403 -165.3328 -49.8315 -169.731 -43.4668 72.0346 -55.2568 71.0074 -173.4913 177.0053 55.2622 -61.7138 54.9789 -66.7642 176.2598 -59.2746 178.9823 62.0063 75.0749 -160.9064 -44.541 -164.2521 -40.2335 76.132 -170.3706 -51.9279 67.0552 68.7656 -172.7918 -53.8086 60.1147 -178.9963 -65.6395 -62.7322 58.1568 171.5136 175.4963 -63.6147 49.7421 179.0935 55.3013 -62.9564 -55.8856 -179.6778 62.0645 66.2706 -57.5216 -175.7793 57.5512 -65.9826 -179.9702 -63.7932 172.6731 58.6855 179.2338 55.7001 -58.2876 -178.657 57.3733 -60.0119 -54.7229 -178.6925 63.9222 62.4465 -61.5231 -178.9084 -179.5657 62.0422 -55.0211 -61.0182 -179.4103 63.5264 60.7152 -57.6769 -174.7402 -64.1949 177.3657 58.3591 177.375 58.9356 -60.0711 61.1829 -57.2565 -176.2631 -56.1257 -176.1978 64.3428 67.2102 -52.8619 -172.3213 -176.9688 62.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 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-48.4636 3.3693 -990.9742 -1029.5468 -174.4530 -4.8757 16.8637 4.3451 0 -655.9405161 9.897E-9 1.721E-6 -1.5444903,3.135082,-1.5905917,1.1956069,5.3107739,0.1610504 C01 [X(C10H25N2O2)] 3.4453178 2.1868039 -0.7724231 0.000000473 -0.000003559 0.000002958 0.000000564 0.000003433 -0.000002331 0.000000471 -0.000000948 0.000001195 0.000000306 0.000001022 -0.000000753 0.000000072 -0.000002207 0.000001717 0.000000545 0.000002167 -0.000001217 0.000000138 -0.000000482 0.000000440 0.000000687 0.000000616 0.000000029 -0.000001036 -0.000002636 0.000001279 -0.000000054 0.000002380 -0.000001978 0.000001051 -0.000002325 0.000002386 0.000000201 0.000002539 -0.000001691 -0.000001289 -0.000002017 0.000000859 -0.000001306 0.000002161 -0.000002379 0.000000262 -0.000002257 0.000001936 0.000001372 0.000002455 -0.000001065 0.000000265 -0.000000857 0.000000785 -0.000000622 -0.000000714 0.000000044 0.000000440 0.000000950 -0.000000396 0.000001529 0.000000837 0.000000280 0.000001403 -0.000000770 0.000001445 0.000000443 0.000000756 -0.000000281 -0.000001194 -0.000003238 0.000001726 -0.000001469 -0.000002266 0.000000773 0.000000181 0.000002397 -0.000001672 0.000000190 0.000003365 -0.000002374 0.000001686 -0.000002106 0.000002686 0.000000870 -0.000002200 0.000002204 0.000000798 0.000002148 -0.000001183 -0.000000535 0.000002110 -0.000001897 -0.000001134 -0.000001342 0.000000309 -0.000002127 -0.000002464 0.000000526 -0.000000886 -0.000002360 0.000001231 -0.000001576 0.000001335 -0.000001977 -0.000001647 0.000002404 -0.000002853 -0.000001593 0.000002351 -0.000002764 0.000000703 -0.000003782 0.000003282 0.000001312 0.000003844 -0.000001989 0.000000506 -0.000000741 0.000000710 180.11919999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;3;4;1;2;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/rA:39nO0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5247,.8385,.0624;-5.5433,.8116,.0367;1.8294,.4992,-.4362;-1.8516,.5329,.3703;3.1402,.4173,.3393;-3.1312,.4542,-.3574;.5692,.4312,.3923;-.6713,.5969,-.4851;3.3551,-.9694,.9558;-3.3745,-.9442,-.9562;4.2768,.87,-.6012;-4.2462,.8752,.6155;3.4179,-2.1474,-.0249;-3.3686,-2.0982,.0514;3.0337,1.1561,1.139;-3.1493,1.1762,-1.1969;.6471,1.2259,1.1372;.553,-.5322,.8995;-.7105,-.2259,-1.2057;-.6022,1.5328,-1.0676;1.8183,1.3782,-.9647;-1.8644,1.3686,.9532;4.3054,-.8928,1.4919;2.5918,-1.1522,1.7185;-2.6258,-1.1356,-1.7343;-4.3394,-.9053,-1.4729;4.0509,1.8709,-.9952;4.3593,.1903,-1.4544;-4.032,1.8877,.9924;-4.2612,.2034,1.4788;2.4774,-2.309,-.5641;3.62,-3.0681,.5286;4.2159,-2.0275,-.7628;-2.4332,-2.1227,.6172;-3.4809,-3.0573,-.4639;-4.1914,-2.0152,.769;5.558,1.5797,.6837;-5.5735,1.4561,-.6842;1.8077,-.2442,-1.142; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 180.11919999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;3;4;1;2;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/rA:39nO0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5247,.8385,.0624;-5.5433,.8116,.0367;1.8294,.4992,-.4362;-1.8516,.5329,.3703;3.1402,.4173,.3393;-3.1312,.4542,-.3574;.5692,.4312,.3923;-.6713,.5969,-.4851;3.3551,-.9694,.9558;-3.3745,-.9442,-.9562;4.2768,.87,-.6012;-4.2462,.8752,.6155;3.4179,-2.1474,-.0249;-3.3686,-2.0982,.0514;3.0337,1.1561,1.139;-3.1493,1.1762,-1.1969;.6471,1.2259,1.1372;.553,-.5322,.8995;-.7105,-.2259,-1.2057;-.6022,1.5328,-1.0676;1.8183,1.3782,-.9647;-1.8644,1.3686,.9532;4.3054,-.8928,1.4919;2.5918,-1.1522,1.7185;-2.6258,-1.1356,-1.7343;-4.3394,-.9053,-1.4729;4.0509,1.8709,-.9952;4.3593,.1903,-1.4544;-4.032,1.8877,.9924;-4.2612,.2034,1.4788;2.4774,-2.309,-.5641;3.62,-3.0681,.5286;4.2159,-2.0275,-.7628;-2.4332,-2.1227,.6172;-3.4809,-3.0573,-.4639;-4.1914,-2.0152,.769;5.558,1.5797,.6837;-5.5735,1.4561,-.6842;1.8077,-.2442,-1.142; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 37 12 38 5 7 21 39 6 8 22 9 11 15 10 12 16 8 17 18 19 20 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4137 0.9678 1.4218 0.9675 1.5252 1.5097 1.0258 1.0253 1.4742 1.4591 1.019 1.5327 1.5431 1.0939 1.5406 1.5385 1.1074 1.5285 1.092 1.0889 1.0945 1.1045 1.534 1.0938 1.0944 1.532 1.0967 1.0952 1.0991 1.0941 1.1014 1.094 1.0961 1.0931 1.0935 1.0935 1.0946 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 5 5 5 7 7 21 6 6 8 3 3 3 9 9 11 4 4 4 10 10 12 3 3 3 8 8 17 4 4 4 7 7 19 5 5 5 13 13 23 6 6 6 14 14 25 1 1 1 5 5 27 2 2 2 6 6 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 37 38 7 21 39 21 39 39 8 22 22 9 11 15 11 15 15 10 12 16 12 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.3395 107.5816 115.8451 108.4978 109.2282 108.1962 109.1126 105.4547 114.5215 108.3797 108.0342 111.9351 107.8993 104.5796 114.0367 109.3094 108.6106 112.178 107.5939 110.7056 112.3173 107.1334 106.8045 110.951 106.3815 107.9307 111.7488 110.565 109.1012 108.3713 108.9128 113.388 108.9926 110.1122 106.9816 116.3201 104.8087 109.4869 109.3625 110.2321 106.0257 115.3064 109.0493 106.8731 109.4237 109.9063 105.8429 110.9479 111.7178 106.5981 109.5279 110.3992 107.5604 113.0438 110.9714 106.3358 109.0868 109.9317 107.2878 113.1138 109.3098 112.1473 106.4722 108.083 107.4099 111.1316 110.485 111.7821 108.16 107.7834 107.3345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 37 37 37 38 38 38 7 7 7 21 21 21 39 39 39 5 5 5 21 21 21 39 39 39 8 8 8 22 22 22 6 6 6 22 22 22 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 27 28 6 29 30 9 11 15 9 11 15 9 11 15 8 17 18 8 17 18 8 17 18 10 12 16 10 12 16 7 19 20 7 19 20 13 23 24 13 23 24 13 23 24 1 27 28 1 27 28 1 27 28 14 25 26 14 25 26 14 25 26 2 29 30 2 29 30 2 29 30 4 19 20 4 19 20 4 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -73.3671 49.1637 166.3967 -64.0082 58.9214 175.2798 68.403 -165.3328 -49.8315 -169.731 -43.4668 72.0346 -55.2568 71.0074 -173.4913 177.0053 55.2622 -61.7138 54.9789 -66.7642 176.2598 -59.2746 178.9823 62.0063 75.0749 -160.9064 -44.541 -164.2521 -40.2335 76.132 -170.3706 -51.9279 67.0552 68.7656 -172.7918 -53.8086 60.1147 -178.9963 -65.6395 -62.7322 58.1568 171.5136 175.4963 -63.6147 49.7421 179.0935 55.3013 -62.9564 -55.8856 -179.6778 62.0645 66.2706 -57.5216 -175.7793 57.5512 -65.9826 -179.9702 -63.7932 172.6731 58.6855 179.2338 55.7001 -58.2876 -178.657 57.3733 -60.0119 -54.7229 -178.6925 63.9222 62.4465 -61.5231 -178.9084 -179.5657 62.0422 -55.0211 -61.0182 -179.4103 63.5264 60.7152 -57.6769 -174.7402 -64.1949 177.3657 58.3591 177.375 58.9356 -60.0711 61.1829 -57.2565 -176.2631 -56.1257 -176.1978 64.3428 67.2102 -52.8619 -172.3213 -176.9688 62.9591 -56.5003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00073 0.00153 0.00169 0.00216 0.00289 0.00317 0.00349 0.00368 0.00402 0.00434 0.00494 0.00567 0.00617 0.02205 0.03427 0.03560 0.03625 0.03821 0.03942 0.03957 0.04022 0.04248 0.04291 0.04393 0.04539 0.04590 0.04623 0.04660 0.04682 0.04834 0.04904 0.04979 0.05146 0.05263 0.05349 0.05524 0.06327 0.06490 0.07099 0.07422 0.07551 0.07670 0.08565 0.10325 0.10366 0.10545 0.10705 0.10795 0.11221 0.12157 0.12184 0.12973 0.13326 0.13832 0.14250 0.14368 0.14536 0.15152 0.15742 0.16301 0.16666 0.17006 0.17308 0.17702 0.18265 0.18974 0.20102 0.21791 0.21894 0.22695 0.23463 0.23807 0.24484 0.26346 0.27635 0.27875 0.27909 0.28624 0.28860 0.29765 0.30121 0.30915 0.31332 0.31579 0.32172 0.32392 0.33124 0.33274 0.33477 0.33589 0.33772 0.33802 0.33887 0.33932 0.34083 0.34126 0.34287 0.34595 0.34648 0.34745 0.34834 0.35130 0.35639 0.37294 0.38704 0.40021 0.42666 0.43111 0.43611 0.51980 0.52039 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00001577 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.67143 1.82886 2.68683 1.82828 2.88227 2.85298 1.93841 1.93754 2.78577 2.75729 1.92557 2.89640 2.91612 2.06723 2.91125 2.90741 2.09269 2.88844 2.06362 2.05774 2.06827 2.08729 2.89893 2.06690 2.06818 2.89504 2.07238 2.06966 2.07701 2.06746 2.08135 2.06738 2.07132 2.06564 2.06644 2.06636 2.06856 2.06896 1.89088 1.87765 2.02188 1.89364 1.90639 1.88838 1.90437 1.84053 1.99878 1.89158 1.88555 1.95364 1.88320 1.82526 1.99032 1.90781 1.89561 1.95788 1.87787 1.93218 1.96031 1.86983 1.86409 1.93646 1.85671 1.88375 1.95038 1.92972 1.90417 1.89144 1.90089 1.97899 1.90228 1.92182 1.86718 2.03017 1.82926 1.91091 1.90874 1.92391 1.85050 2.01248 1.90327 1.86529 1.90980 1.91823 1.84731 1.93641 1.94984 1.86049 1.91162 1.92683 1.87728 1.97299 1.93682 1.85591 1.90392 1.91867 1.87253 1.97421 1.90782 1.95734 1.85829 1.88640 1.87466 1.93961 1.92833 1.95097 1.88775 1.88118 1.87334 -1.28050 0.85807 2.90417 -1.11715 1.02837 3.05921 1.19386 -2.88560 -0.86972 -2.96236 -0.75864 1.25724 -0.96441 1.23931 -3.02799 3.08933 0.96451 -1.07711 0.95956 -1.16526 3.07631 -1.03454 3.12383 1.08221 1.31030 -2.80835 -0.77739 -2.86674 -0.70221 1.32875 -2.97353 -0.90631 1.17033 1.20019 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-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 2.67143 1.82886 2.68683 1.82828 2.88227 2.85298 1.93841 1.93754 2.78577 2.75729 1.92557 2.89640 2.91612 2.06723 2.91125 2.90741 2.09269 2.88844 2.06362 2.05774 2.06827 2.08729 2.89893 2.06690 2.06818 2.89504 2.07238 2.06966 2.07701 2.06746 2.08135 2.06738 2.07132 2.06564 2.06644 2.06636 2.06856 2.06896 1.89088 1.87765 2.02188 1.89364 1.90639 1.88838 1.90437 1.84053 1.99878 1.89158 1.88555 1.95364 1.88320 1.82526 1.99031 1.90781 1.89561 1.95788 1.87787 1.93218 1.96031 1.86983 1.86409 1.93646 1.85671 1.88375 1.95038 1.92972 1.90417 1.89144 1.90089 1.97899 1.90228 1.92182 1.86718 2.03017 1.82926 1.91091 1.90874 1.92391 1.85050 2.01248 1.90327 1.86529 1.90980 1.91823 1.84731 1.93641 1.94984 1.86049 1.91162 1.92683 1.87728 1.97299 1.93682 1.85591 1.90392 1.91867 1.87253 1.97421 1.90782 1.95734 1.85829 1.88640 1.87466 1.93961 1.92833 1.95097 1.88775 1.88118 1.87334 -1.28050 0.85807 2.90417 -1.11716 1.02836 3.05920 1.19385 -2.88561 -0.86973 -2.96238 -0.75865 1.25723 -0.96442 1.23930 -3.02800 3.08931 0.96450 -1.07712 0.95955 -1.16527 3.07630 -1.03455 3.12382 1.08220 1.31031 -2.80834 -0.77738 -2.86673 -0.70220 1.32876 -2.97353 -0.90632 1.17033 1.20018 -3.01579 -0.93914 1.04920 -3.12408 -1.14563 -1.09489 1.01502 2.99347 3.06299 -1.11029 0.86816 3.12577 0.96519 -1.09879 -0.97539 -3.13597 1.08323 1.15664 -1.00394 -3.06793 1.00446 -1.15161 -3.14107 -1.11340 3.01372 1.02426 3.12822 0.97215 -1.01731 -3.11815 1.00135 -1.04741 -0.95509 -3.11877 1.11565 1.08990 -1.07378 -3.12254 -3.13401 1.08284 -0.96030 -1.06497 -3.13130 1.10875 1.05968 -1.00665 -3.04979 -1.12042 3.09561 1.01855 3.09577 1.02862 -1.04844 1.06784 -0.99932 -3.07638 -0.97957 -3.07523 1.12300 1.17304 -0.92261 -3.00757 -3.08868 1.09885 -0.98611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.130852e-12 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 37 12 38 5 7 21 39 6 8 22 9 11 15 10 12 16 8 17 18 19 20 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 1.4137 0.9678 1.4218 0.9675 1.5252 1.5097 1.0258 1.0253 1.4742 1.4591 1.019 1.5327 1.5431 1.0939 1.5406 1.5385 1.1074 1.5285 1.092 1.0889 1.0945 1.1045 1.534 1.0938 1.0944 1.532 1.0967 1.0952 1.0991 1.0941 1.1014 1.094 1.0961 1.0931 1.0935 1.0935 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 5 5 5 7 7 21 6 6 8 3 3 3 9 9 11 4 4 4 10 10 12 3 3 3 8 8 17 4 4 4 7 7 19 5 5 5 13 13 23 6 6 6 14 14 25 1 1 1 5 5 27 2 2 2 6 6 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 37 38 7 21 39 21 39 39 8 22 22 9 11 15 11 15 15 10 12 16 12 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.3395 107.5816 115.8451 108.4978 109.2282 108.1962 109.1126 105.4547 114.5215 108.3797 108.0342 111.9351 107.8993 104.5796 114.0367 109.3094 108.6106 112.178 107.5939 110.7056 112.3173 107.1334 106.8045 110.951 106.3815 107.9307 111.7488 110.565 109.1012 108.3713 108.9128 113.388 108.9926 110.1122 106.9816 116.3201 104.8087 109.4869 109.3625 110.2321 106.0257 115.3064 109.0493 106.8731 109.4237 109.9063 105.8429 110.9479 111.7178 106.5981 109.5279 110.3992 107.5604 113.0438 110.9714 106.3358 109.0868 109.9317 107.2878 113.1138 109.3098 112.1473 106.4722 108.083 107.4099 111.1316 110.485 111.7821 108.16 107.7834 107.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 37 37 37 38 38 38 7 7 7 21 21 21 39 39 39 5 5 5 21 21 21 39 39 39 8 8 8 22 22 22 6 6 6 22 22 22 3 3 3 11 11 11 15 15 15 3 3 3 9 9 9 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 27 28 6 29 30 9 11 15 9 11 15 9 11 15 8 17 18 8 17 18 8 17 18 10 12 16 10 12 16 7 19 20 7 19 20 13 23 24 13 23 24 13 23 24 1 27 28 1 27 28 1 27 28 14 25 26 14 25 26 14 25 26 2 29 30 2 29 30 2 29 30 4 19 20 4 19 20 4 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -73.3671 49.1637 166.3967 -64.0082 58.9214 175.2798 68.403 -165.3328 -49.8315 -169.731 -43.4668 72.0346 -55.2568 71.0074 -173.4913 177.0053 55.2622 -61.7138 54.9789 -66.7642 176.2598 -59.2746 178.9823 62.0063 75.0749 -160.9064 -44.541 -164.2521 -40.2335 76.132 -170.3706 -51.9279 67.0552 68.7656 -172.7918 -53.8086 60.1147 -178.9963 -65.6395 -62.7322 58.1568 171.5136 175.4963 -63.6147 49.7421 179.0935 55.3013 -62.9564 -55.8856 -179.6778 62.0645 66.2706 -57.5216 -175.7793 57.5512 -65.9826 -179.9702 -63.7932 172.6731 58.6855 179.2338 55.7001 -58.2876 -178.657 57.3733 -60.0119 -54.7229 -178.6925 63.9222 62.4465 -61.5231 -178.9084 -179.5657 62.0422 -55.0211 -61.0182 -179.4103 63.5264 60.7152 -57.6769 -174.7402 -64.1949 177.3657 58.3591 177.375 58.9356 -60.0711 61.1829 -57.2565 -176.2631 -56.1257 -176.1978 64.3428 67.2102 -52.8619 -172.3213 -176.9688 62.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 39 39 39 1.00e+00 60 F 0.000000 11.068001 0.000000 3.744115 7.394470 0.000000 7.389011 3.717181 3.768522 0.000000 2.437122 8.697733 1.525233 4.993281 0.000000 8.674543 2.470051 4.961463 1.474164 6.310123 0.000000 4.983113 6.134613 1.509730 2.423034 2.571632 3.775638 0.000000 6.224835 4.904499 2.503171 1.459097 3.903864 2.467298 1.528499 0.000000 2.962036 9.121308 2.534183 5.450675 1.532708 6.769301 3.168694 4.554354 0.000000 9.132980 2.961758 5.425413 2.502217 6.780445 1.540569 4.388992 3.147111 6.996049 0.000000 1.413658 9.840956 2.480805 6.214093 1.543144 7.423670 3.863423 4.957042 2.580169 7.871512 0.000000 9.786576 1.421808 6.177459 2.431332 7.405778 1.538535 4.840975 3.750804 7.829348 2.557450 8.609421 0.000000 3.655383 9.437277 3.113975 5.925225 2.605287 7.054763 3.865027 4.946240 1.534049 6.960774 3.189827 8.263479 0.000000 9.365617 3.632606 5.831281 3.053820 6.983970 2.595778 4.692577 3.850563 6.877557 1.531990 8.227330 3.151098 6.787143 0.000000 2.732216 8.654357 2.088785 4.984481 1.093930 6.382586 2.675199 4.083822 2.157482 7.061611 2.157645 7.304072 3.523560 7.263779 0.000000 8.771368 2.717685 5.081792 2.133985 6.518728 1.107403 4.111878 2.642400 7.179474 2.145898 7.456228 2.139761 7.453054 3.511115 6.609499 0.000000 5.009603 6.301058 2.098032 2.704008 2.739771 4.135778 1.092020 2.183067 3.490838 5.026448 4.040237 4.933487 4.517445 5.324876 2.387616 4.456741 0.000000 5.224663 6.301985 2.115951 2.682685 2.812338 4.015746 1.088910 2.165950 2.836575 4.363376 4.252673 5.009396 3.416275 4.307040 3.010240 4.584816 1.776647 0.000000 6.451203 5.096661 2.751196 2.088565 4.198680 2.653702 2.150137 1.094484 4.664120 2.770456 5.141950 4.126853 4.704264 3.485907 4.628864 2.813156 3.072472 2.474328 0.000000 6.268825 5.114044 2.716683 2.151391 4.150936 2.839622 2.171959 1.104546 5.100633 3.719380 4.945927 4.067412 5.549189 4.699937 4.269798 2.575109 2.552706 3.077167 1.767505 0.000000 3.883694 7.450975 1.025762 3.995648 2.090759 5.071527 2.073320 2.653082 3.400212 5.688557 2.536640 6.287174 3.983997 6.326327 2.439646 4.977126 2.410988 2.954018 3.004379 2.427699 0.000000 7.461421 3.832052 4.041161 1.018970 5.131114 2.039299 2.667545 2.021838 5.719254 3.357947 6.354464 2.455708 6.420438 3.885183 4.906192 2.512149 2.522239 3.075717 2.921530 2.388292 4.152222 0.000000 2.554915 10.100454 3.433012 6.418678 2.098202 7.780572 4.113558 5.558417 1.093756 8.060850 2.736685 8.776334 2.159210 7.900541 2.437199 8.190394 4.242437 3.815942 5.734189 6.043196 4.168695 6.593236 0.000000 3.912429 8.536070 2.819726 4.939742 2.160124 6.296231 2.890808 4.308541 1.094431 6.541763 3.508483 7.217017 2.170784 6.261064 2.420562 6.846954 3.126531 2.282928 4.507122 5.017365 3.768379 5.176658 1.747859 0.000000 8.576430 3.929324 4.920029 2.795179 6.321280 2.163061 4.145515 2.895180 6.560143 1.096655 7.276858 3.491552 6.361770 2.160337 6.748138 2.430542 4.953181 4.172023 2.185267 3.414665 5.163535 3.751520 7.649094 6.256630 0.000000 10.134005 2.583707 6.411090 3.413983 7.808889 2.133615 5.418457 4.084989 8.069000 1.095216 8.840317 2.745974 7.988491 2.165423 8.089117 2.413549 6.018283 5.450085 3.701647 4.480521 6.587155 4.145185 9.139105 7.634664 1.748696 0.000000 2.087191 9.707469 2.670020 6.204375 2.173296 7.348207 4.014996 4.917584 3.515387 7.941244 1.099108 8.510434 4.182020 8.479285 2.469923 7.236407 4.068049 4.647614 5.206881 4.665969 2.286478 6.248142 3.726751 4.316491 7.359596 8.850577 0.000000 2.019649 10.033470 2.744522 6.482486 2.180636 7.575004 4.222965 5.139291 2.856989 7.832467 1.094052 8.877423 2.897361 8.199118 3.068553 7.577414 4.644318 4.533322 5.092908 5.154534 2.847405 6.776420 3.139548 3.872163 7.115331 8.767467 1.769348 0.000000 9.658954 2.087001 6.190754 2.641307 7.350485 2.165276 4.863388 3.891431 7.920491 3.499900 8.521228 1.101406 8.533365 4.148844 7.104953 2.465419 4.727858 5.185282 4.509085 4.016561 6.189985 2.229233 8.803024 7.324139 4.307320 3.738058 8.323683 8.904055 0.000000 9.908216 2.023215 6.391459 2.672729 7.491701 2.170606 4.956320 4.110852 7.723829 2.834198 8.812971 1.094009 8.170448 2.851566 7.364661 3.056474 5.025278 4.904425 4.472012 4.651856 6.656694 2.716364 8.636473 6.989909 3.846003 3.154046 8.831317 9.105893 1.768079 0.000000 4.425496 8.627283 2.884772 5.262132 2.947567 6.255734 3.473403 4.285462 2.207913 6.021752 3.653155 7.532435 1.096096 5.882123 3.900872 6.648797 4.328975 3.000380 3.861783 4.949500 3.767031 5.888834 3.094215 2.561560 5.365507 7.018938 4.487018 3.252776 7.899832 7.476259 0.000000 4.371159 9.962869 4.106376 6.552149 3.523365 7.666140 4.644446 5.733719 2.158042 7.459127 4.149346 8.799658 1.093091 7.071691 4.308168 8.173991 5.258054 3.996799 5.462474 6.445465 5.024534 7.067045 2.475806 2.478667 6.918422 8.487389 5.186697 3.885386 9.128411 8.585945 1.753778 0.000000 3.256890 10.195168 3.490814 6.682416 2.889379 7.765517 4.547294 5.554277 2.194055 7.669820 2.902637 9.051692 1.093513 7.628477 3.892233 8.043525 5.189514 4.291381 5.264146 5.998640 4.169898 7.172765 2.525639 3.092032 6.967674 8.657823 3.908774 2.327488 9.297188 9.047844 1.772363 1.762358 0.000000 8.509088 4.314992 5.114114 2.729756 6.131261 2.842057 3.948087 3.422827 5.911831 2.179568 7.447525 3.503470 5.886318 1.093471 6.396068 3.832270 4.579497 3.395116 3.144636 4.422002 5.730150 3.553266 6.905566 5.235058 2.557519 3.079654 7.784120 7.468605 4.333615 3.081321 5.054162 6.127219 6.791540 0.000000 9.826192 4.412779 6.391305 4.029972 7.520459 3.530515 5.413495 4.609511 7.287365 2.172318 8.696246 4.149233 6.972350 1.094633 7.922221 4.309312 6.160340 4.950475 4.030165 5.451668 6.928675 4.920425 8.314821 6.728304 2.457212 2.527175 9.016495 8.543783 5.184449 3.875027 6.005905 7.169853 7.771147 1.772007 0.000000 10.151065 3.217813 6.635102 3.482286 7.736545 2.913841 5.365590 4.559225 7.620903 2.188719 9.050525 2.894987 7.651723 1.094845 7.899059 3.890430 5.835309 4.972450 4.383787 5.370604 7.115991 4.110821 8.601019 6.903478 3.080746 2.505966 9.281642 9.106134 3.912543 2.330421 6.807056 7.885643 8.545727 1.767951 1.763822 0.000000 0.967790 11.146578 4.040267 7.489697 2.704670 8.823385 5.127558 6.413761 3.380040 9.425985 1.948333 9.829675 4.355878 9.675263 2.599759 8.917139 4.944445 5.436593 6.791446 6.404511 4.091787 7.430242 2.887136 4.163173 8.955103 10.429983 2.274841 2.817652 9.599854 9.946972 5.115576 5.038104 4.111592 8.807465 10.223495 10.391346 0.000000 11.140423 0.967486 7.468699 3.977084 8.834979 2.660025 6.320018 4.980906 9.396486 3.266676 9.868125 1.946430 9.709088 4.246844 8.803313 2.493638 6.485882 6.632979 5.172108 4.986644 7.397600 4.055459 10.384922 8.902203 4.063131 2.778693 9.638385 10.042764 2.318133 2.823165 8.888649 10.317947 10.391120 4.935887 4.979871 4.008981 11.215924 0.000000 4.054468 7.519356 1.025301 4.035053 2.099432 5.049355 2.084272 2.699005 2.705772 5.232589 2.762362 6.402478 2.731847 5.626343 2.943964 5.156760 2.950098 2.413511 2.519037 2.995222 1.632160 4.524997 3.687364 3.101891 4.560834 6.191409 3.086628 2.607127 6.572886 6.625755 2.246278 3.748294 3.020494 4.960742 6.028451 6.540411 4.552435 7.588370 0.000000 1.5505650 0.1895628 0.1776257 1 -655.940516093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 7.92D+01 1.15D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.22D+00 2.13D-01. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 4.55D-02 2.13D-02. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.89D-05 8.14D-04. 117 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.18D-08 2.33D-05. 46 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.55D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.37D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 634 with 120 vectors. Isotropic polarizability for W= 0.000000 160.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10720.400S 2021-11-11T22:29:23.000 -10.26202 -10.25850 -10.23412 -10.23130 -10.21625 -10.20697 -10.19052 -10.17879 -10.16974 -1.04317 -1.02567 -1.02116 -0.92004 -0.82280 -0.78930 -0.75803 -0.73432 -0.70568 -0.68022 -0.64575 -0.64333 -0.62000 -0.60274 -0.56713 -0.53584 -0.52224 -0.51776 -0.50922 -0.49167 -0.48324 -0.47314 -0.45739 -0.44545 -0.43802 -0.43221 -0.42378 -0.41942 -0.40547 -0.40027 -0.39227 -0.38127 -0.37419 -0.36702 -0.36103 -0.35271 -0.34278 -0.34048 -0.33498 -0.31702 -0.29458 -0.27274 -0.23955 0.02292 0.05334 0.06520 0.07011 0.07530 0.08438 0.10551 0.11329 0.11528 0.11816 0.12058 0.13512 0.13903 0.14574 0.15171 0.15297 0.15769 0.16560 0.16714 0.17445 0.17935 0.18676 0.19303 0.19532 0.20231 0.20843 0.21090 0.21503 0.22292 0.22713 0.22958 0.23384 0.24667 0.25379 0.26055 0.26203 0.28834 0.31544 0.45309 0.47699 0.48204 0.48749 0.49672 0.50424 0.51506 0.52073 0.53349 0.55336 0.56120 0.57803 0.57980 0.58388 0.60661 0.61064 0.61511 0.62756 0.63996 0.64710 0.66737 0.68241 0.69964 0.71593 0.71972 0.72947 0.74876 0.76278 0.76755 0.77547 0.78537 0.79186 0.79754 0.80760 0.81439 0.82117 0.83174 0.84248 0.84466 0.84589 0.86183 0.86222 0.86544 0.87310 0.88518 0.89037 0.90666 0.91044 0.91872 0.92162 0.93207 0.94169 0.94321 0.95325 0.96181 0.96874 0.97607 0.98439 1.00040 1.00157 1.01371 1.02495 1.04460 1.05819 1.08032 1.11027 1.13886 1.16338 1.18126 1.18806 1.22347 1.25846 1.28667 1.31122 1.34033 1.35228 1.40787 1.42715 1.44951 1.46076 1.47268 1.48052 1.50183 1.51294 1.53373 1.55045 1.56762 1.58374 1.60375 1.61346 1.62218 1.64439 1.64640 1.67545 1.67913 1.68892 1.69867 1.73035 1.75910 1.76907 1.79154 1.80322 1.82111 1.82321 1.84536 1.84808 1.86216 1.86849 1.87489 1.87988 1.89910 1.90730 1.92449 1.94575 1.95777 1.97552 1.98049 1.99727 2.00637 2.02703 2.03594 2.04609 2.05546 2.06599 2.06833 2.09063 2.09171 2.10875 2.11272 2.12868 2.13423 2.14056 2.16414 2.18075 2.19451 2.20295 2.21499 2.22988 2.24469 2.25406 2.26732 2.27156 2.29952 2.30467 2.31702 2.32509 2.32742 2.33825 2.34826 2.35783 2.37780 2.38052 2.39306 2.40385 2.41126 2.44297 2.45787 2.48266 2.48875 2.50692 2.52661 2.54333 2.55048 2.56285 2.60382 2.61124 2.63294 2.63816 2.65693 2.66180 2.66570 2.67776 2.69999 2.70290 2.71660 2.72535 2.72627 2.74398 2.76185 2.77283 2.78022 2.80966 2.82358 2.83557 2.83904 2.84640 2.85401 2.86276 2.87705 2.88802 2.89905 2.90359 2.91153 2.92329 2.93633 2.94206 2.95644 2.96684 3.00512 3.01811 3.03427 3.17948 3.19916 3.21319 3.23644 3.25980 3.26612 3.28591 3.32352 3.33080 3.34265 3.34808 3.36614 3.39811 3.41296 3.41679 3.44513 3.46070 3.46999 3.47907 3.50869 3.51059 3.53243 3.53896 3.54991 3.56110 3.91542 3.93968 4.07919 4.15166 4.30572 4.33894 4.40619 4.46216 4.49447 4.59821 4.61872 4.62971 4.66771 4.71897 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 O O N N C 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 H H H H H H H H H -0.548053 -0.566842 -0.509537 -0.543091 -0.005695 0.053380 -0.084948 -0.054018 -0.190970 -0.168134 0.043190 0.041326 -0.351883 -0.324559 0.172135 0.080371 0.181906 0.185641 0.142188 0.118503 0.366862 0.261146 0.147348 0.133643 0.096477 0.102262 0.129756 0.141360 0.096458 0.117395 0.117851 0.135308 0.131705 0.111027 0.101878 0.107215 0.340961 0.327560 0.362880 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.207092 -0.239282 0.220204 -0.281945 0.166440 0.133751 0.282598 0.206673 0.090021 0.030604 0.314306 0.255179 0.032982 -0.004440 1.00000 177.669 0.642 156.626 3.739 0.064 147.702 179.369 0.789 166.334 3.992 0.692 165.958 -12.1498 -0.0002 0.0004 0.0008 8.9082 16.5739 33.0691 36.6317 43.3622 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 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 25.2501 35.1234 41.6285 54.5450 69.3308 77.4818 97.2374 125.2600 159.9398 173.2234 181.9003 202.7552 225.8563 245.2142 261.5728 271.0998 279.4530 312.1291 330.7443 341.0399 355.0889 418.9036 443.5642 534.1738 544.0115 565.2125 594.8686 767.5531 776.1716 778.6581 783.7501 802.8107 826.9246 896.2568 935.4315 960.7290 972.6133 977.6950 980.6304 995.3092 1010.4527 1061.2367 1068.7583 1078.9579 1091.6120 1099.2328 1109.4634 1133.9155 1136.0122 1147.4740 1163.7974 1186.0606 1215.1142 1234.3359 1241.1808 1307.5771 1318.1055 1324.1709 1329.1340 1349.3676 1369.0553 1373.7149 1386.5164 1395.2802 1399.0538 1403.1704 1411.4302 1422.5516 1428.8028 1437.3126 1439.3114 1451.1810 1457.6570 1471.7870 1490.9646 1491.4296 1499.7200 1505.7701 1509.7659 1513.7721 1514.3385 1521.2976 1524.7545 1526.1961 1531.7684 1676.6799 2917.0634 2960.4365 2993.0232 3023.8156 3046.5407 3048.4651 3048.8556 3074.6544 3086.0950 3089.2527 3094.7660 3099.9218 3105.9861 3110.7735 3112.3621 3112.7735 3122.8222 3127.9267 3135.7270 3184.6454 3435.9982 3488.6548 3492.9405 3800.3993 3803.4369 3.1914 3.9886 2.8011 3.5685 2.6485 2.8777 2.5900 2.2165 1.4859 3.8739 1.6725 3.0229 1.7341 1.8212 2.2974 2.1786 2.0658 2.1686 1.5211 1.3810 1.6751 4.6199 2.9422 2.7239 2.7293 2.3286 2.6760 1.3648 1.2248 1.6819 1.8607 1.5533 1.4287 1.4767 2.2849 3.2205 1.8435 2.2826 1.7986 1.5118 2.3780 2.2473 2.8813 2.0077 2.5436 2.1040 1.9941 2.1694 2.4232 1.6231 2.5842 1.6362 1.3382 1.4256 1.3897 1.1301 1.1561 1.1572 1.1723 1.2343 1.3405 1.4447 1.2642 1.2551 1.2914 1.2366 1.2283 1.3267 1.3444 1.2419 1.3300 1.3718 1.1764 1.2527 1.0684 1.0723 1.0456 1.0841 1.0767 1.0553 1.0669 1.1077 1.0874 1.0706 1.1892 1.0712 1.0817 1.0720 1.0709 1.0674 1.0595 1.0411 1.0424 1.0648 1.0957 1.0900 1.0882 1.0932 1.0952 1.0878 1.0752 1.0986 1.0999 1.1021 1.1028 1.1078 1.0534 1.0937 1.0740 1.0663 1.0666 0.0012 0.0029 0.0029 0.0063 0.0075 0.0102 0.0144 0.0205 0.0224 0.0685 0.0326 0.0732 0.0521 0.0645 0.0926 0.0943 0.0950 0.1245 0.0980 0.0946 0.1244 0.4776 0.3411 0.4579 0.4759 0.4383 0.5579 0.4737 0.4347 0.6008 0.6734 0.5898 0.5756 0.6989 1.1780 1.7513 1.0275 1.2856 1.0190 0.8824 1.4305 1.4912 1.9391 1.3770 1.7858 1.4979 1.4462 1.6434 1.8425 1.2592 2.0622 1.3562 1.1641 1.2797 1.2614 1.1384 1.1835 1.1955 1.2202 1.3242 1.4803 1.6063 1.4319 1.4397 1.4893 1.4345 1.4417 1.5819 1.6170 1.5116 1.6233 1.7021 1.4727 1.5988 1.3993 1.4053 1.3856 1.4482 1.4460 1.4248 1.4415 1.5105 1.4895 1.4692 1.6440 1.7742 5.4231 5.5357 5.6524 5.7505 5.7939 5.7002 5.7088 5.9305 6.1485 6.1290 6.1404 6.1896 6.2252 6.2021 6.1366 6.2718 6.3200 6.3529 6.3886 6.6194 7.3274 7.8430 7.7201 9.0741 9.0910 0.7977 1.8814 4.9658 4.4609 1.1503 7.7999 1.9532 1.2841 3.4448 6.1230 0.5251 3.4079 7.0451 8.2172 13.6867 5.0515 23.8796 12.7379 124.3339 152.0384 55.8272 26.3091 11.6301 20.0860 15.8471 2.9288 21.0143 56.4805 10.3861 12.0180 30.8107 11.6031 35.0194 28.3148 20.5743 22.8373 30.3109 16.4688 2.7562 1.9819 22.6005 19.7812 126.2240 77.7443 67.3767 34.0303 10.5784 24.0627 20.1686 0.3102 75.0189 4.7642 37.9401 18.8500 3.3805 1.0891 1.7754 3.3241 19.6550 14.7743 6.5892 5.7786 7.9922 2.5697 5.4519 75.4689 21.0575 15.7285 1.6080 17.9607 3.2105 9.6712 30.1747 121.0870 13.6519 2.9193 2.1079 14.3286 7.8361 8.1092 9.8945 15.4135 7.6597 7.1933 22.9990 84.8070 127.5125 102.7703 104.8943 59.0781 64.1689 27.0064 14.0703 18.5870 22.4344 20.4920 0.4986 55.3837 7.5515 20.6210 18.4546 86.7706 37.9385 55.7480 34.9188 7.8158 38.4605 86.7819 0.4803 36.0082 60.9968 -0.00 -0.01 0.14 -0.01 -0.05 -0.04 0.01 0.03 -0.02 0.00 0.07 -0.04 -0.01 -0.03 0.02 0.00 -0.02 -0.03 -0.00 0.05 -0.04 0.00 0.03 -0.05 -0.04 -0.09 -0.10 0.02 -0.08 0.10 0.02 0.04 0.10 0.00 0.05 -0.06 -0.02 -0.00 -0.20 0.03 0.02 0.22 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