Gaussian 16 GINC-JIGEN STEFANO prereaction ES64L-G16RevC.02 20-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=mix def2svp scf=xqc 382.20312199999984 1 2 AuxInfo=1/0/N:8,19,33,44,4,6,15,17,29,31,40,42,2,3,13,14,27,28,38,39,1,12,26,37,48,25,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4/rA:48nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23s24;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;/rC:2.4643,-.181,-1.2431;3.7425,-.7163,-1.062;2.3453,1.0008,-1.9914;4.869,-.1022,-1.6015;3.8652,-1.6347,-.4803;3.4702,1.6181,-2.5335;1.3742,1.4587,-2.1742;4.7362,1.0708,-2.3393;5.8536,-.5467,-1.4407;3.3514,2.5361,-3.1121;5.6177,1.5572,-2.7633;.5052,-2.2089,-1.8964;.2561,-3.5197,-1.4852;.4086,-1.8572,-3.2475;-.1093,-4.4868,-2.4209;.3329,-3.782,-.4266;.0413,-2.8287,-4.1775;.6125,-.8337,-3.5737;-.2202,-4.1387,-3.7653;-.3107,-5.5098,-2.0949;-.0405,-2.5634,-5.2336;-.5106,-4.8929,-4.5001;.9806,-1.0098,-.5349;.7915,.9125,1.8939;1.0986,-.5512,1.2387;1.8868,.6988,3.2982;1.8469,1.3712,4.5217;2.891,-.2317,3.017;2.867,1.1338,5.4469;1.051,2.0853,4.7702;3.9068,-.454,3.9421;2.7704,-.8061,2.0859;3.8998,.2456,5.1514;2.8518,1.6617,6.4034;4.6882,-1.1822,3.7175;4.6919,.0745,5.8846;-.8894,1.2019,2.4461;-1.5936,2.2856,1.913;-1.5323,.3006,3.3088;-2.9364,2.4664,2.2382;-1.0871,2.9781,1.2388;-2.8726,.4899,3.6347;-.9823,-.5497,3.7222;-3.5742,1.5703,3.0946;-3.4858,3.3123,1.819;-3.3758,-.207,4.3075;-4.627,1.7161,3.3463;1.1246,1.938,.8197; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-57561.inp" -scrdir="/tmp/" chk=diP_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nprocshared=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=mi 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 prereaction 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 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 24 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 25 25 26 37 48 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.3976 1.4038 1.8411 1.3918 1.094 1.3929 1.0891 1.3922 1.0921 1.3929 1.0916 1.0925 1.3962 1.3994 1.8755 1.3944 1.0933 1.3942 1.0934 1.3932 1.0924 1.398 1.092 1.0923 1.8357 1.6328 1.7937 1.7929 1.522 1.3967 1.3976 1.3974 1.0977 1.3918 1.1006 1.3939 1.0926 1.3971 1.0915 1.0928 1.398 1.4035 1.3933 1.0912 1.3923 1.0938 1.3941 1.0924 1.3969 1.0916 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 25 25 26 26 37 23 24 24 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 24 24 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 25 26 37 48 37 48 48 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 117.9698 120.9818 121.0459 121.4007 119.5381 119.0605 120.8052 121.2608 117.9319 120.0006 119.5429 120.4565 120.3731 119.4099 120.217 119.4503 120.2605 120.2891 120.5264 115.574 123.8965 120.0177 119.8572 120.1183 119.1538 120.6926 120.1528 119.679 119.8436 120.4768 120.365 119.7128 119.9222 120.2512 119.8572 119.8915 102.2894 101.9667 151.3281 95.3068 116.3973 106.2374 110.5238 119.9515 108.2901 126.8364 127.6637 111.1318 121.154 118.5083 122.1505 119.336 119.7968 116.0358 123.9863 120.5864 119.1631 120.2474 119.4592 119.4859 121.0492 120.4119 119.6461 119.9161 118.6825 121.0042 120.0971 119.8028 119.5822 120.6131 119.8336 120.0878 120.0785 120.0608 119.7137 120.2255 119.8835 120.0811 120.0349 120.3203 119.7879 119.8916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 26 37 48 25 25 37 37 48 48 25 25 26 26 48 48 24 24 28 28 24 24 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 24 24 39 39 24 24 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 25 25 25 26 26 26 26 26 26 37 37 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 25 12 25 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 25 1 25 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 24 24 23 23 23 27 28 27 28 27 28 38 39 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 0.1104 179.7954 179.5384 -0.7766 -0.0791 179.3755 -179.5067 -0.0521 -88.0427 76.5536 91.3676 -104.0361 0.0139 179.9689 -179.6726 0.2825 -0.0763 179.9679 -179.5486 0.4956 -0.1708 179.9078 179.8746 -0.0468 0.2019 -179.8768 -179.8426 0.0787 -0.8411 -179.8913 179.7674 0.7172 0.9095 -179.4113 -179.7518 -0.0726 131.8325 -15.3762 -47.536 165.2553 0.1777 -179.5503 179.2253 -0.5027 -0.324 179.7705 179.995 0.0895 0.4049 -179.7271 -179.8689 -0.0009 -0.331 179.8011 179.5743 -0.2936 73.5314 -139.2152 -153.0651 90.8822 -29.7461 -158.2249 24.3648 -37.4583 145.1313 89.5882 -87.8222 -122.5894 52.0728 130.1893 -55.1485 -3.0625 171.5997 -174.6923 4.4726 2.485 -178.3501 174.6687 -10.0284 -2.936 172.3669 0.0312 179.3939 -179.1578 0.2049 0.8307 179.9676 -174.0784 5.0586 -2.0971 179.7558 178.5472 0.4001 1.6536 179.7956 -177.4695 0.6725 174.5548 -4.9499 -0.1572 -179.6619 -174.7165 5.1438 -0.1292 179.7311 0.1261 -179.8563 179.6257 -0.3567 0.4453 -179.827 -179.415 0.3127 0.1916 -179.9816 -179.8261 0.0006 -0.4786 179.6948 179.7936 -0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 55 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00198 0.00706 0.00776 0.01122 0.01495 0.01607 0.01745 0.01965 0.02018 0.02052 0.02081 0.02088 0.02115 0.02137 0.02140 0.02144 0.02146 0.02146 0.02152 0.02154 0.02156 0.02158 0.02159 0.02160 0.02163 0.02166 0.02172 0.02174 0.02178 0.02182 0.02190 0.02195 0.02238 0.02260 0.02305 0.02411 0.02467 0.02491 0.02682 0.02793 0.04369 0.05575 0.06947 0.09823 0.12125 0.13652 0.14544 0.15428 0.15617 0.15851 0.15966 0.15984 0.15996 0.15998 0.16001 0.16003 0.16005 0.16006 0.16012 0.16025 0.16043 0.16054 0.16100 0.16172 0.16306 0.16655 0.17890 0.18446 0.20193 0.21370 0.21903 0.21958 0.22003 0.22010 0.22017 0.22077 0.22126 0.22348 0.22851 0.23199 0.23378 0.23760 0.24242 0.24559 0.25146 0.26752 0.27093 0.28216 0.32023 0.33363 0.34019 0.34440 0.34491 0.34509 0.34527 0.34539 0.34546 0.34548 0.34557 0.34571 0.34595 0.34621 0.34628 0.34633 0.34659 0.34679 0.34842 0.35015 0.35401 0.36000 0.40531 0.41847 0.42041 0.42141 0.42195 0.42452 0.43078 0.43638 0.44685 0.45039 0.45543 0.45741 0.46051 0.46117 0.46268 0.46417 0.46433 0.46581 0.46796 0.46910 0.46953 0.47119 0.47589 0.48303 0.49062 0.51474 0.70624 -3.82964256e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 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-0.00000 -0.00000 0.00000 -0.00000 2.65618 2.65745 3.37219 2.62875 2.06250 2.62702 2.06610 2.63825 2.06282 2.63894 2.06263 2.06395 2.65830 2.66218 3.33765 2.62523 2.06223 2.62462 2.06538 2.64036 2.06260 2.64045 2.06242 2.06378 3.04086 3.20700 3.39104 3.38562 2.82240 2.64705 2.65011 2.63339 2.06504 2.62997 2.06495 2.63517 2.06321 2.63837 2.06330 2.06423 2.64450 2.64985 2.63378 2.06402 2.62956 2.06595 2.63526 2.06331 2.64033 2.06339 2.06433 2.11190 2.11551 2.05572 2.07643 2.11252 2.09405 2.07930 2.09778 2.10600 2.09804 2.08606 2.09906 2.09544 2.08843 2.09930 2.10513 2.08847 2.08958 2.10905 2.09949 2.07167 2.07829 2.10290 2.10191 2.08045 2.10651 2.09622 2.09740 2.08814 2.09764 2.09463 2.08966 2.09887 2.10587 2.08875 2.08854 2.02135 1.93483 1.87220 1.74805 1.79116 1.88771 1.93884 2.05442 2.00366 2.16640 2.08710 2.09461 2.09827 2.08931 2.10440 2.08947 2.08845 2.10608 2.08865 2.09487 2.08959 2.09872 2.09587 2.08948 2.09783 2.09957 2.09197 2.09164 2.05744 2.12066 2.10432 2.08621 2.09201 2.10497 2.08540 2.10376 2.09401 2.09392 2.09090 2.09836 2.09432 2.09168 2.09719 2.10220 2.09113 2.08986 0.01523 3.13589 -3.11415 0.00651 -0.01918 3.13833 3.11060 -0.01507 -0.16253 1.97539 2.99089 -1.15437 -0.00562 3.12868 -3.12651 0.00780 0.01348 -3.13349 3.13908 -0.00789 0.00018 3.14131 -3.13407 0.00706 -0.00418 3.13788 -3.14036 0.00169 0.03923 -3.11613 3.09687 -0.05849 -0.03979 3.10338 -3.09875 0.04442 2.30068 0.12996 -0.92308 -3.09380 -0.01725 3.12489 3.13810 -0.00295 0.01828 -3.13123 -3.12488 0.00880 -0.00378 -3.13786 3.13727 0.00319 0.00324 3.13733 -3.13039 0.00369 1.55293 -2.50786 -2.35386 1.93091 -0.19361 -2.51550 0.71177 -0.63258 2.59469 1.72821 -1.32770 -2.02905 1.07073 2.39950 -0.78390 0.01448 3.11426 -3.06165 0.08315 -0.00592 3.13888 3.06111 -0.08232 0.00575 -3.13768 0.00221 -3.13789 3.14062 0.00052 -0.00188 3.13719 3.14154 -0.00257 0.00166 -3.13903 -3.14144 0.00107 -0.00182 3.13886 -3.14088 -0.00020 3.10389 -0.03889 0.00370 -3.13908 -3.10052 0.04612 -0.00185 -3.13840 -0.00362 3.13858 3.13917 -0.00182 -0.00007 -3.14037 3.13650 -0.00379 0.00173 -3.14143 -3.14046 -0.00044 0.00013 -3.13989 3.14043 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001244 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.450820e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 24 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 25 25 26 37 48 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4056 1.4063 1.7845 1.3911 1.0914 1.3902 1.0933 1.3961 1.0916 1.3965 1.0915 1.0922 1.4067 1.4088 1.7662 1.3892 1.0913 1.3889 1.0929 1.3972 1.0915 1.3973 1.0914 1.0921 1.6092 1.6971 1.7945 1.7916 1.4936 1.4008 1.4024 1.3935 1.0928 1.3917 1.0927 1.3945 1.0918 1.3962 1.0919 1.0923 1.3994 1.4022 1.3937 1.0922 1.3915 1.0933 1.3945 1.0919 1.3972 1.0919 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 25 25 26 26 37 23 24 24 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 24 24 38 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120.0275 119.7246 120.2478 120.0846 119.7184 120.1968 120.2966 119.8612 119.8421 117.8819 121.5054 120.5689 119.5308 119.8633 120.6059 119.4846 120.5363 119.9785 119.9728 119.7998 120.2274 119.9955 119.8445 120.1599 120.4471 119.8129 119.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 26 37 48 25 25 37 37 48 48 25 25 26 26 48 48 24 24 28 28 24 24 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 24 24 39 39 24 24 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 25 25 25 26 26 26 26 26 26 37 37 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 25 12 25 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 25 1 25 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 24 24 23 23 23 27 28 27 28 27 28 38 39 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 0.8734 179.6767 -178.4245 0.3788 -1.1003 179.8136 178.2209 -0.8652 -9.3156 113.1772 171.3646 -66.1425 -0.3219 179.2612 -179.1381 0.445 0.7729 -179.5345 179.8546 -0.4528 0.0093 179.9834 -179.5707 0.4034 -0.2389 179.7871 -179.9295 0.0964 2.2476 -178.541 177.4377 -3.3508 -2.2799 177.8094 -177.5454 2.5439 131.8245 7.452 -52.8833 -177.2557 -0.9885 179.0427 179.7997 -0.1691 1.0472 -179.4063 -179.0415 0.5049 -0.216 -179.7856 179.7526 0.1831 0.1857 179.7553 -179.3584 0.2112 88.9623 -143.707 -134.8535 110.6453 -11.0805 -144.1248 40.7838 -36.241 148.6676 99.0223 -76.0691 -116.2545 61.3505 137.4818 -44.9132 0.8307 178.4357 -175.4203 4.7639 -0.3393 179.8449 175.3893 -4.7163 0.3295 -179.7761 0.1267 -179.7876 179.9441 0.0298 -0.1072 179.7481 179.9973 -0.1473 0.0949 -179.8528 -179.9912 0.061 -0.1047 179.843 -179.9593 -0.0116 177.8403 -2.228 0.2118 -179.8565 -177.6473 2.6413 -0.106 -179.8174 -0.2073 179.8272 179.8615 -0.104 -0.0042 -179.93 179.7088 -0.217 0.0992 -179.991 -179.9355 -0.0256 0.0076 -179.9024 179.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0339920018 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.20312199999984 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0.000000 1.397593 0.000000 1.403850 2.400926 0.000000 2.432565 1.391813 2.781654 0.000000 2.158148 1.093981 3.396938 2.147814 0.000000 2.431832 2.772924 1.392905 2.405193 3.866826 0.000000 2.178040 3.402450 1.089126 3.870163 4.317796 2.132514 0.000000 2.816114 2.411008 2.417059 1.392170 3.396246 1.392853 3.388328 0.000000 3.414693 2.151472 3.873697 1.092117 2.461702 3.400127 4.962273 2.161528 0.000000 3.415108 3.864525 2.150635 3.397992 4.958453 1.091647 2.439173 2.159212 4.307930 0.000000 3.908572 3.402975 3.407922 2.159735 4.297935 2.160653 4.285342 1.092459 2.496274 2.493250 0.000000 2.894325 3.661137 3.700961 4.854647 3.691123 4.882905 3.779353 5.371615 5.619208 5.665116 6.408830 0.000000 4.010213 4.493673 5.005616 5.742100 4.193890 6.150325 5.148738 6.471044 6.338209 6.992900 7.493759 1.396213 0.000000 3.324636 4.146412 3.673802 5.067979 4.433361 4.686238 3.616578 5.303457 5.884673 5.289560 6.247222 1.399448 2.427510 0.000000 5.152724 5.558707 6.026883 6.684254 5.262781 7.077790 6.132750 7.373817 7.213947 7.859722 8.333455 2.416948 1.394389 2.804667 0.000000 4.263372 4.628921 5.419721 5.957900 4.134045 6.591070 5.621673 6.826208 6.478653 7.499416 7.867439 2.159777 1.093309 3.415827 2.160924 0.000000 4.635981 5.278961 4.975201 6.113617 5.451356 5.850980 4.916478 6.373999 6.817623 6.393173 7.234135 2.408963 2.787917 1.394168 2.420303 3.881182 0.000000 3.047524 4.014952 2.978605 4.747966 4.559738 3.906427 2.791811 4.707102 5.665808 4.366978 5.605907 2.171655 3.421047 1.093407 3.898067 4.321452 2.161174 0.000000 5.406643 5.892672 6.011921 6.846568 5.809638 6.948183 6.033638 7.330720 7.429485 7.598427 8.217629 2.782685 2.410180 2.422551 1.393165 3.402978 1.398032 3.413640 0.000000 6.068195 6.361856 7.032325 7.504344 5.921328 8.080527 7.169778 8.296790 7.941002 8.898462 9.248608 3.406092 2.157253 3.897078 1.092416 2.486635 3.413133 4.990480 2.162888 0.000000 5.279649 5.926675 5.376597 6.584334 6.221846 6.091037 5.247758 6.663517 7.293389 6.481568 7.422786 3.400128 3.879886 2.155295 3.408199 4.973159 1.091981 2.484640 2.161006 4.313424 0.000000 6.454501 6.881366 7.013251 7.764843 6.776608 7.880827 7.021783 8.231940 8.291689 8.487147 9.065161 3.874971 3.400501 3.410207 2.156203 4.305751 2.160942 4.312357 1.092300 2.491026 2.487099 0.000000 1.841127 2.827039 2.833107 4.132917 2.952006 4.135015 2.989273 4.657211 4.978054 4.983582 5.749669 1.875481 2.779854 2.898857 4.102970 2.848895 4.178463 3.066122 4.654839 4.934744 5.053180 5.746764 0.000000 3.719448 4.483149 4.185446 5.465606 4.644574 5.222544 4.145782 5.788366 6.234822 5.852271 6.737770 4.918475 5.599058 5.852520 6.970045 5.256732 7.170928 5.742539 7.652788 7.640206 7.973492 8.733976 3.103239 0.000000 2.856789 3.508645 3.794320 4.741712 3.432576 4.955790 3.970367 5.353977 5.457919 5.791044 6.394078 3.595665 4.115988 4.723102 5.508223 3.714470 5.969987 4.845199 6.296790 6.139026 6.872996 7.373888 1.835736 1.632812 0.000000 4.661640 4.945490 5.318111 5.791572 4.861695 6.112436 5.548716 6.327665 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8.747952 7.175933 5.662839 6.240249 6.572869 6.361214 7.847640 7.484555 5.518848 8.776691 8.253913 8.616054 7.622334 9.775169 9.519873 3.872592 3.403268 3.402959 2.157022 4.310516 2.158652 4.305208 1.092394 2.487306 2.487690 0.000000 3.703365 5.096759 3.300988 5.935233 5.698329 4.502983 2.373786 5.689899 6.997301 4.729978 6.629379 4.677578 5.238636 5.680030 6.588492 4.855079 6.942299 5.667022 7.329740 7.217111 7.782353 8.395924 3.077957 1.493550 2.586610 2.818375 3.721943 3.553662 4.939569 3.808899 4.812743 3.511257 5.388124 5.766036 5.572915 6.445746 2.772243 3.074875 4.054141 4.466079 2.617073 5.184498 4.397013 5.348247 5.058459 6.160131 6.407474 0.000000 0.1794102 0.1437660 0.0954367 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= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48. 1 0.7621 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 C C C C H C H C H H H C C C C H C H C H H H P P O C C C C H C H C H H H C C C C H C H C H H H O 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 -0.01108 0.02826 0.01864 0.00483 0.00002 0.00098 -0.00006 -0.00017 0.00030 -0.00001 0.00001 -0.01186 0.03047 0.01372 -0.00744 -0.00083 -0.01202 -0.00111 0.01490 0.00070 0.00021 -0.00123 0.42962 0.01066 0.03677 0.00002 -0.00026 0.00222 -0.00005 0.00000 0.00038 0.00010 0.00012 -0.00002 0.00000 0.00002 0.00105 0.00032 -0.00013 0.00016 0.00002 0.00007 0.00002 -0.00007 0.00001 -0.00000 0.00001 0.00174 -12.46102 31.77109 20.95714 5.42795 0.09413 1.10221 -0.26903 -0.18738 1.35044 -0.05879 0.02441 -13.33330 34.25335 15.42696 -8.35968 -3.71391 -13.50832 -4.96484 16.75070 3.13254 0.95005 -5.51664 778.08510 19.30392 -22.29232 0.02231 -0.29321 2.49206 -0.05139 0.00735 0.42977 0.43525 0.13550 -0.09526 0.02130 0.08250 1.18574 0.36501 -0.14852 0.18270 0.10411 0.07927 0.08334 -0.08329 0.04662 -0.00551 0.03135 -1.05422 -4.44640 11.33671 7.47803 1.93683 0.03359 0.39329 -0.09600 -0.06686 0.48187 -0.02098 0.00871 -4.75765 12.22245 5.50472 -2.98294 -1.32522 -4.82011 -1.77158 5.97707 1.11777 0.33900 -1.96847 277.64011 6.88812 -7.95445 0.00796 -0.10463 0.88923 -0.01834 0.00262 0.15335 0.15531 0.04835 -0.03399 0.00760 0.02944 0.42310 0.13024 -0.05299 0.06519 0.03715 0.02828 0.02974 -0.02972 0.01664 -0.00197 0.01118 -0.37617 -4.15655 10.59769 6.99055 1.81057 0.03140 0.36766 -0.08974 -0.06250 0.45046 -0.01961 0.00814 -4.44751 11.42569 5.14588 -2.78849 -1.23883 -4.50589 -1.65609 5.58743 1.04490 0.31690 -1.84015 259.54125 6.43909 -7.43592 0.00744 -0.09781 0.83126 -0.01714 0.00245 0.14335 0.14519 0.04520 -0.03178 0.00711 0.02752 0.39552 0.12175 -0.04954 0.06094 0.03473 0.02644 0.02780 -0.02778 0.01555 -0.00184 0.01046 -0.35165 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 0.018269 0.025973 -0.000456 0.006769 0.007607 0.000729 -0.003295 0.001787 0.002199 -0.000127 0.000631 -0.051553 0.084884 0.062036 -0.037001 -0.005160 -0.031892 -0.004166 0.075908 -0.001736 -0.001363 -0.000117 0.546452 -0.015288 0.103150 -0.002605 -0.000378 -0.001134 -0.000286 -0.000660 -0.000194 0.002665 -0.000227 -0.000245 0.000329 -0.000074 0.001248 0.000014 -0.000005 0.000349 -0.000806 0.000152 -0.000618 0.000467 0.000176 0.000142 0.000258 0.000200 -0.002948 -0.012446 -0.002920 -0.002920 -0.003246 -0.000597 0.003970 -0.000317 -0.001029 0.000416 -0.000256 0.044792 -0.039299 -0.028169 0.017325 0.002720 0.015499 -0.000397 -0.035881 0.000362 0.001519 0.000270 0.674977 0.014731 -0.119208 -0.000135 -0.000065 -0.002740 -0.000213 -0.000165 -0.001069 -0.005091 -0.000648 -0.000218 -0.000748 -0.000317 -0.001549 0.000433 -0.001147 -0.000107 0.001520 -0.000659 -0.001419 -0.000336 0.000139 -0.000511 -0.000228 -0.007213 -0.015320 -0.013526 0.003375 -0.003850 -0.004361 -0.000132 -0.000676 -0.001470 -0.001170 -0.000289 -0.000375 0.006761 -0.045585 -0.033867 0.019675 0.002440 0.016393 0.004563 -0.040027 0.001374 -0.000156 -0.000153 -1.221429 0.000556 0.016058 0.002741 0.000443 0.003875 0.000499 0.000825 0.001264 0.002426 0.000876 0.000463 0.000419 0.000391 0.000300 -0.000447 0.001153 -0.000243 -0.000713 0.000508 0.002036 -0.000131 -0.000315 0.000368 -0.000030 0.007012 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 -0.009198 0.004127 0.007431 0.003616 -0.002896 0.001502 0.002964 0.001263 0.000169 0.001175 0.000683 -0.031320 0.011937 -0.026497 0.018446 0.003037 0.012925 0.000904 -0.029378 0.000739 0.000901 0.001595 -1.856871 0.001619 -0.133283 -0.000032 0.000150 0.000661 0.000310 0.000064 0.000127 -0.000152 -0.000109 0.000093 -0.000127 0.000069 -0.002039 -0.001765 -0.000556 -0.000874 -0.001459 -0.000286 -0.000084 -0.000591 -0.000712 -0.000086 -0.000307 0.000441 0.001014 0.001234 -0.008868 -0.003457 0.000514 -0.002692 -0.002045 -0.001376 -0.000512 -0.000966 -0.000584 -0.024192 -0.005713 -0.020145 0.012090 -0.002438 0.007031 -0.001129 -0.018478 0.001150 0.000304 0.001878 0.495458 0.003031 0.233841 0.000057 0.000504 0.003691 0.000236 0.000121 0.001420 0.006801 0.000822 0.000230 0.001160 0.000433 -0.002260 -0.000953 -0.001861 -0.000703 -0.000629 -0.001009 -0.001613 -0.000889 -0.000388 -0.000770 -0.000469 0.008451 -0.001887 -0.001176 -0.010347 -0.001937 -0.001667 -0.003000 -0.007562 -0.001529 -0.000164 -0.001104 -0.000400 0.008392 0.001825 0.006297 0.002425 -0.003285 -0.002530 -0.001892 0.008056 0.001480 0.001302 0.006482 -0.552991 0.016948 -0.138669 0.001785 0.001018 0.002632 0.000525 0.000810 -0.000131 0.000947 0.000584 0.000283 -0.000075 0.000143 0.002310 0.001167 0.000485 0.000725 0.001360 0.000484 0.000169 0.000124 0.000390 0.000107 0.000211 -0.000629 0.013 0.1566 0.9876 0.3538 0.9231 -0.151 0.9352 -0.3513 0.0434 -0.0156 -0.0062 0.0218 -2.094 -0.827 2.922 -0.747 -0.295 1.042 -0.699 -0.276 0.975 1 C 13 -0.0858 0.6065 0.7904 -0.066 0.7881 -0.612 0.9941 0.1047 0.0276 -0.0146 -0.0119 0.0264 -1.954 -1.594 3.548 -0.697 -0.569 1.266 -0.652 -0.532 1.184 2 C 13 -0.1649 0.8414 0.5146 0.8339 -0.1596 0.5283 -0.5267 -0.5162 0.6754 -0.0107 -0.0075 0.0182 -1.436 -1.006 2.442 -0.513 -0.359 0.871 -0.479 -0.336 0.815 3 C 13 0.0785 0.5379 0.8393 -0.421 0.7811 -0.4612 0.9036 0.3172 -0.2878 -0.0054 -0.0037 0.0091 -0.727 -0.5 1.226 -0.259 -0.178 0.438 -0.242 -0.167 0.409 4 C 13 0.1108 0.644 0.757 0.2357 0.7229 -0.6495 0.9655 -0.2504 0.0717 -0.0057 -0.0027 0.0084 -3.044 -1.436 4.48 -1.086 -0.513 1.599 -1.015 -0.479 1.494 5 H 1 0.246 0.6253 0.7406 0.7669 -0.5929 0.2458 -0.5928 -0.5075 0.6253 -0.0036 -0.0013 0.0049 -0.478 -0.174 0.651 -0.17 -0.062 0.232 -0.159 -0.058 0.217 6 C 13 -0.0539 0.6032 0.7957 0.9661 -0.17 0.1943 0.2525 0.7792 -0.5736 -0.0063 -0.0042 0.0105 -3.345 -2.256 5.601 -1.194 -0.805 1.999 -1.116 -0.752 1.868 7 H 1 0.1216 0.5085 0.8524 -0.5881 0.7287 -0.3509 0.7996 0.4586 -0.3877 -0.0026 -6.0E-4 0.0032 -0.346 -0.081 0.427 -0.123 -0.029 0.152 -0.115 -0.027 0.142 8 C 13 0.1078 0.4471 0.888 -0.1177 0.8926 -0.4352 0.9872 0.0576 -0.1488 -0.0013 -0.001 0.0023 -0.701 -0.518 1.22 -0.25 -0.185 0.435 -0.234 -0.173 0.407 9 H 1 0.6341 0.066 0.7704 -0.5484 0.7408 0.3879 0.5452 0.6685 -0.5059 -0.0012 -0.001 0.0022 -0.629 -0.55 1.179 -0.224 -0.196 0.421 -0.21 -0.184 0.393 10 H 1 -0.013 0.6641 0.7476 0.5963 -0.595 0.5389 0.8027 0.4528 -0.3882 -7.0E-4 -6.0E-4 0.0013 -0.384 -0.309 0.693 -0.137 -0.11 0.247 -0.128 -0.103 0.231 11 H 1 0.9301 0.24 0.2782 -0.1797 -0.3633 0.9142 -0.3205 0.9002 0.2948 -0.0669 0.0082 0.0587 -8.973 1.098 7.876 -3.202 0.392 2.81 -2.993 0.366 2.627 12 C 13 0.0721 -0.3468 0.9352 -0.0734 0.9332 0.3517 0.9947 0.094 -0.0418 -0.0467 -0.0396 0.0863 -6.267 -5.307 11.574 -2.236 -1.894 4.13 -2.09 -1.77 3.861 13 C 13 0.1105 -0.3017 0.947 0.3034 0.9176 0.257 0.9464 -0.2589 -0.193 -0.0382 -0.0352 0.0734 -5.129 -4.719 9.848 -1.83 -1.684 3.514 -1.711 -1.574 3.285 14 C 13 0.9465 -0.2757 -0.1678 -0.0643 -0.6707 0.739 0.3163 0.6886 0.6525 -0.0445 0.0164 0.0281 -5.974 2.204 3.77 -2.132 0.786 1.345 -1.993 0.735 1.258 15 C 13 0.952 -0.2567 0.167 0.0504 0.6692 0.7414 0.302 0.6974 -0.65 -0.0064 -7.0E-4 0.0071 -3.418 -0.369 3.787 -1.22 -0.132 1.351 -1.14 -0.123 1.263 16 H 1 0.959 -0.2464 -0.14 0.2225 0.349 0.9103 0.1755 0.9042 -0.3895 -0.0362 0.0171 0.0191 -4.863 2.3 2.563 -1.735 0.821 0.914 -1.622 0.767 0.855 17 C 13 0.98 -0.1797 0.0852 0.14 0.9277 0.346 -0.1412 -0.3272 0.9344 -0.0044 -0.001 0.0054 -2.363 -0.516 2.879 -0.843 -0.184 1.027 -0.788 -0.172 0.96 18 H 1 0.065 0.7112 -0.6999 0.279 0.6605 0.6971 0.9581 -0.2406 -0.1555 -0.0465 -0.0398 0.0863 -6.239 -5.339 11.579 -2.226 -1.905 4.132 -2.081 -1.781 3.862 19 C 13 0.9573 -0.1295 -0.2584 -0.0414 0.8232 -0.5662 0.286 0.5528 0.7827 -0.0021 -7.0E-4 0.0028 -1.145 -0.37 1.515 -0.409 -0.132 0.541 -0.382 -0.123 0.505 20 H 1 0.9509 -0.3016 0.0702 -0.1974 -0.4158 0.8878 0.2386 0.858 0.4549 -0.0016 -8.0E-4 0.0025 -0.868 -0.445 1.312 -0.31 -0.159 0.468 -0.289 -0.148 0.438 21 H 1 -0.041 -0.6893 0.7233 0.9492 -0.253 -0.1873 0.3121 0.6789 0.6646 -0.0064 -9.0E-4 0.0073 -3.434 -0.487 3.921 -1.225 -0.174 1.399 -1.146 -0.162 1.308 22 H 1 0.0264 0.2831 0.9587 0.7317 0.648 -0.2115 -0.6811 0.7071 -0.19 -1.3711 -1.2412 2.6123 -296.402 -268.335 564.737 -105.764 -95.749 201.512 -98.869 -89.507 188.376 23 P 31 0.9535 0.1055 -0.2824 0.2926 -0.5501 0.7822 0.0728 0.8284 0.5554 -0.016 -0.0102 0.0262 -3.46 -2.211 5.672 -1.235 -0.789 2.024 -1.154 -0.738 1.892 24 P 31 -0.1385 0.7701 0.6228 0.6931 0.5245 -0.4945 0.7075 -0.3631 0.6063 -0.2074 -0.1646 0.372 15.007 11.909 -26.915 5.355 4.249 -9.604 5.006 3.972 -8.978 25 O 17 0.9994 0.027 -0.0198 -0.0329 0.9017 -0.4311 0.0062 0.4315 0.9021 -0.0026 -0.001 0.0036 -0.35 -0.133 0.482 -0.125 -0.047 0.172 -0.117 -0.044 0.161 26 C 13 0.3885 0.6692 -0.6334 0.8807 -0.4719 0.0414 0.2712 0.5739 0.7727 -9.0E-4 -4.0E-4 0.0014 -0.126 -0.058 0.185 -0.045 -0.021 0.066 -0.042 -0.019 0.062 27 C 13 0.4244 0.7785 -0.4625 0.7946 -0.5651 -0.222 0.4342 0.2732 0.8584 -0.0039 -0.0026 0.0066 -0.529 -0.354 0.883 -0.189 -0.126 0.315 -0.177 -0.118 0.295 28 C 13 -0.572 0.7817 -0.2485 0.7659 0.4005 -0.5029 0.2936 0.478 0.8278 -6.0E-4 -3.0E-4 9.0E-4 -0.081 -0.037 0.119 -0.029 -0.013 0.042 -0.027 -0.012 0.04 29 C 13 0.9944 0.0345 -0.0994 -0.0786 0.8721 -0.4829 0.07 0.488 0.87 -7.0E-4 -6.0E-4 0.0013 -0.357 -0.33 0.688 -0.127 -0.118 0.245 -0.119 -0.11 0.229 30 H 1 -0.591 0.7157 0.3722 0.6163 0.6983 -0.364 0.5204 -0.0143 0.8538 -0.0012 -9.0E-4 0.0021 -0.167 -0.119 0.286 -0.059 -0.043 0.102 -0.056 -0.04 0.095 31 C 13 0.3343 0.8598 -0.3859 0.6184 -0.5091 -0.5986 0.7112 0.0385 0.7019 -0.0056 -0.0038 0.0094 -2.975 -2.024 4.999 -1.062 -0.722 1.784 -0.992 -0.675 1.667 32 H 1 0.5193 0.7335 -0.4385 0.7428 -0.6412 -0.1928 0.4226 0.2256 0.8778 -0.0011 -3.0E-4 0.0014 -0.144 -0.046 0.191 -0.051 -0.017 0.068 -0.048 -0.015 0.064 33 C 13 -0.5592 0.8186 -0.1309 0.7834 0.4701 -0.4066 0.2713 0.3299 0.9042 -3.0E-4 -3.0E-4 6.0E-4 -0.175 -0.164 0.339 -0.062 -0.059 0.121 -0.058 -0.055 0.113 34 H 1 0.617 0.567 -0.5457 -0.3735 0.8214 0.4311 0.6927 -0.0622 0.7186 -8.0E-4 -7.0E-4 0.0015 -0.434 -0.389 0.823 -0.155 -0.139 0.294 -0.145 -0.13 0.275 35 H 1 0.4285 0.8079 -0.4046 0.7494 -0.5679 -0.3404 0.5048 0.1573 0.8488 -4.0E-4 -3.0E-4 7.0E-4 -0.188 -0.172 0.36 -0.067 -0.061 0.129 -0.063 -0.057 0.12 36 H 1 0.1579 0.8669 -0.4729 0.7243 0.2238 0.6521 0.6712 -0.4455 -0.5925 -0.0032 -0.0014 0.0046 -0.427 -0.19 0.617 -0.152 -0.068 0.22 -0.142 -0.063 0.206 37 C 13 0.7039 0.6984 -0.1294 0.388 -0.2255 0.8937 -0.5949 0.6793 0.4297 -0.0016 -0.0012 0.0027 -0.21 -0.155 0.365 -0.075 -0.055 0.13 -0.07 -0.052 0.122 38 C 13 0.7069 0.591 0.3888 -0.3925 0.7849 -0.4794 -0.5884 0.1863 0.7868 -0.0015 -0.0012 0.0027 -0.2 -0.156 0.357 -0.072 -0.056 0.127 -0.067 -0.052 0.119 39 C 13 0.1623 0.7506 -0.6405 0.7204 0.3535 0.5968 0.6744 -0.5582 -0.4833 -9.0E-4 -7.0E-4 0.0016 -0.123 -0.089 0.212 -0.044 -0.032 0.075 -0.041 -0.03 0.071 40 C 13 0.8727 0.4735 -0.1192 0.2826 -0.2906 0.9142 -0.3982 0.8314 0.3874 -0.0015 -0.0013 0.0029 -0.807 -0.715 1.522 -0.288 -0.255 0.543 -0.269 -0.239 0.508 41 H 1 -0.2418 0.8436 -0.4795 0.751 0.4756 0.458 -0.6144 0.2494 0.7485 -9.0E-4 -6.0E-4 0.0015 -0.114 -0.087 0.201 -0.041 -0.031 0.072 -0.038 -0.029 0.067 42 C 13 0.0923 0.9957 -0.0055 0.8997 -0.0811 0.4289 -0.4266 0.0445 0.9033 -0.0014 -0.0014 0.0028 -0.762 -0.736 1.497 -0.272 -0.263 0.534 -0.254 -0.245 0.499 43 H 1 0.611 0.495 0.6177 -0.0564 0.8056 -0.5898 0.7896 -0.3256 -0.5201 -9.0E-4 -4.0E-4 0.0013 -0.122 -0.052 0.174 -0.044 -0.018 0.062 -0.041 -0.017 0.058 44 C 13 0.5991 0.7578 -0.2585 0.4452 -0.0469 0.8942 0.6655 -0.6508 -0.3655 -6.0E-4 -5.0E-4 0.0011 -0.297 -0.282 0.579 -0.106 -0.101 0.207 -0.099 -0.094 0.193 45 H 1 -0.5106 0.6845 -0.5204 0.5616 0.7238 0.4009 -0.651 0.0876 0.754 -5.0E-4 -5.0E-4 0.001 -0.282 -0.276 0.558 -0.1 -0.099 0.199 -0.094 -0.092 0.186 46 H 1 0.6461 0.5573 0.5214 -0.1214 0.7495 -0.6507 0.7535 -0.3571 -0.552 -4.0E-4 -4.0E-4 7.0E-4 -0.206 -0.193 0.399 -0.073 -0.069 0.142 -0.069 -0.064 0.133 47 H 1 1.51977351e+00 -3.40641624e+00 -9.25844011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 -0.001914516 0.003477791 0.004109761 0.000481185 -0.012246578 0.008670104 -0.007841933 0.003502386 0.000237855 0.000197167 -0.000223657 -0.000107415 0.000991669 0.000291013 -0.000472829 -0.001077375 -0.002150100 -0.000504957 -0.002810407 -0.000022692 0.002675274 0.000521835 -0.000144242 0.000191562 -0.000541283 -0.000171270 0.000186926 -0.000701222 -0.000127701 0.000049219 -0.000246315 -0.000002960 0.000252647 -0.007541463 -0.032299139 0.038644165 -0.006799291 -0.008611359 0.004501940 0.002832723 0.022061822 0.000775165 0.001552160 0.001200108 0.000858531 -0.000910942 -0.001774454 -0.001739514 0.001767849 -0.002390741 0.006194057 -0.000656194 -0.000754577 -0.000575262 0.000277422 0.000215658 -0.000175859 0.000721315 0.000761570 0.000207988 0.000781104 0.002099099 0.001080482 -0.000159782 0.000617194 -0.000007227 0.031237764 0.077654528 0.003627164 -0.000369228 0.065436933 -0.027292314 -0.030676517 -0.076938951 -0.074149852 0.001379638 -0.009522485 -0.007893234 -0.000423172 0.004762981 0.001464529 0.008489213 -0.006099207 0.006973845 -0.003394732 0.003454377 -0.001310407 0.001419360 -0.002687028 -0.002997202 -0.000539283 -0.000072062 -0.000930495 0.017012476 0.003940169 0.012302702 0.001281378 -0.003432802 -0.000313574 0.000323041 -0.000552881 -0.000188573 0.001092592 0.000077000 0.001429689 0.000037513 0.000231344 -0.000307294 -0.005229765 -0.017428438 0.000667688 -0.000361552 0.001565126 -0.002663218 0.000261766 0.000779881 0.000830563 0.000956971 0.001187862 0.000928267 0.000455316 -0.000669586 -0.000618027 0.000027855 0.000219136 0.000496014 -0.000354342 -0.000324591 0.000089230 0.000110871 -0.000414244 0.000698092 0.000176039 -0.000085919 0.000235339 0.000064530 -0.000371022 0.000131575 -0.000216557 -0.000242616 0.000048036 -0.001684879 -0.013774680 0.023688847 0.077654528 0.014437684 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.7605 0.7602 0.7598 0.7609 0.7611 0.7614 0.7611 0.7608 0.7618 0.7618 0.7618 0.7618 0.7617 0.7618 0.7616 0.7615 0.7618 0.7608 0.7614 0.7614 0.7615 0.7619 0.7612 0.7608 0.7606 0.7603 0.7600 0.7602 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7605 0.7605 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 open 1 1 1 -1758.28761309781 -1758.28761664322 -0.000003545414 -1758.28761692597 -0.000000282746 -1758.28761693989 -0.000000013925 -1758.28761694371 -0.000000003816 -1758.28761694414 -0.000000000428 -1758.28761694424 -0.000000000104 -1758.28761694429 -0.000000000053 -1758.28761694435 -0.000000000057 -1758.28761694440 -0.000000000045 -1758.28761694 10 0.7606 1.744604853086e+03 -9.746896368308e+03 3.416069896624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589363178 LenY= 8589083866 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7606 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C H C H C H H H C C C C H C H C H H H P P O C C C C H C H C H H H C C C C H C H C H H H O 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 0.04811 0.01873 0.00521 -0.00042 -0.00050 -0.00612 -0.00045 0.00799 0.00092 0.00024 -0.00066 0.01537 0.01521 0.01281 -0.01061 -0.00115 -0.01283 -0.00116 0.01801 0.00076 0.00062 -0.00148 0.59032 0.00810 0.03151 0.00141 -0.00024 0.00034 0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00044 0.00031 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00000 0.01038 54.09019 21.05788 5.86044 -0.47561 -2.25538 -6.87943 -1.99817 8.98243 4.11412 1.05659 -2.93612 17.28187 17.09859 14.39961 -11.92400 -5.11897 -14.42367 -5.18992 20.24668 3.37945 2.78025 -6.60812 1069.12784 14.66146 -19.09854 1.58464 -0.27140 0.37691 0.05524 0.02765 0.03364 0.13144 -0.01262 -0.02805 0.02373 0.02180 -0.48914 0.34428 0.05534 0.01423 0.11191 -0.01465 0.09609 0.05806 0.01820 0.00068 -0.00790 -6.29143 19.30072 7.51397 2.09115 -0.16971 -0.80478 -2.45475 -0.71300 3.20515 1.46802 0.37702 -1.04768 6.16660 6.10120 5.13814 -4.25478 -1.82657 -5.14673 -1.85189 7.22452 1.20587 0.99206 -2.35794 381.49140 5.23157 -6.81483 0.56544 -0.09684 0.13449 0.01971 0.00987 0.01200 0.04690 -0.00450 -0.01001 0.00847 0.00778 -0.17454 0.12285 0.01975 0.00508 0.03993 -0.00523 0.03429 0.02072 0.00649 0.00024 -0.00282 -2.24494 18.04254 7.02415 1.95483 -0.15865 -0.75231 -2.29473 -0.66652 2.99621 1.37232 0.35244 -0.97938 5.76461 5.70347 4.80319 -3.97742 -1.70750 -4.81122 -1.73117 6.75357 1.12726 0.92739 -2.20423 356.62266 4.89054 -6.37059 0.52858 -0.09053 0.12572 0.01843 0.00922 0.01122 0.04384 -0.00421 -0.00936 0.00791 0.00727 -0.16316 0.11484 0.01846 0.00475 0.03733 -0.00489 0.03205 0.01937 0.00607 0.00023 -0.00263 -2.09859 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 0.108173 -0.023942 -0.007800 0.013633 -0.000738 0.010609 0.001588 -0.015440 0.001455 0.001821 0.004058 -0.070451 0.067468 0.049962 -0.019198 -0.002959 -0.025081 -0.003202 0.055930 -0.001479 -0.000640 0.000590 -0.142934 -0.016324 -0.085949 -0.001452 -0.000697 -0.000266 -0.000552 -0.000768 -0.000107 0.001332 -0.000134 -0.000314 0.000220 -0.000111 0.000059 0.000629 -0.000127 0.000745 0.000226 0.000292 -0.000800 0.000247 0.000530 0.000064 0.000366 -0.015898 -0.041067 -0.026470 -0.013695 0.000870 0.002994 0.004977 0.002331 -0.014526 0.000053 -0.000585 -0.003127 0.087212 -0.024018 -0.009363 0.000892 -0.001637 0.004930 -0.000846 -0.004170 0.000470 0.001576 0.004581 0.928308 0.005307 0.009219 -0.001724 -0.000919 -0.001921 -0.000196 -0.000540 -0.000606 -0.002775 -0.000722 -0.000286 -0.000616 -0.000308 -0.001914 -0.000909 -0.001443 -0.000601 0.000085 -0.000711 -0.001160 -0.000582 -0.000319 -0.000451 -0.000386 -0.015979 -0.067106 0.050412 0.021495 -0.014503 -0.002256 -0.015585 -0.003919 0.029966 -0.001509 -0.001236 -0.000932 -0.016761 -0.043450 -0.040599 0.018305 0.004596 0.020151 0.004048 -0.051760 0.001008 -0.000937 -0.005171 -0.785374 0.011017 0.076730 0.003176 0.001617 0.002187 0.000748 0.001308 0.000713 0.001443 0.000856 0.000600 0.000396 0.000419 0.001855 0.000280 0.001571 -0.000144 -0.000310 0.000419 0.001960 0.000335 -0.000211 0.000388 0.000020 0.031877 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 -0.024558 -0.005188 -0.002861 0.005286 -0.000847 0.004216 0.004953 -0.006329 -0.000082 0.000654 0.001242 0.011442 -0.041503 -0.058472 0.032833 0.001154 0.033351 0.001039 -0.070297 0.001349 0.002185 0.003161 -1.243331 -0.005093 -0.167022 0.000606 -0.000104 0.000054 0.000169 -0.000041 0.000172 0.000206 -0.000080 0.000034 -0.000042 0.000026 -0.000968 -0.001025 0.000186 -0.000500 -0.001820 0.000099 0.000286 -0.000116 -0.000496 0.000167 -0.000048 0.000388 0.009156 -0.016650 0.016735 -0.014882 -0.000774 -0.007851 0.001012 0.015376 -0.001117 -0.000602 -0.001384 -0.014026 0.006559 0.019931 -0.005180 -0.002821 -0.007213 -0.003141 0.022314 0.000583 -0.000147 0.003842 0.419988 -0.004193 0.196801 0.002098 0.000349 0.002075 0.000265 -0.000148 0.000979 0.003198 0.000534 0.000146 0.000864 0.000353 -0.002953 -0.001653 -0.001554 -0.001070 -0.001525 -0.001046 -0.001403 -0.000855 -0.000620 -0.000711 -0.000551 0.003756 0.008448 0.005721 -0.017797 0.008735 0.004589 0.009866 0.003218 -0.024936 0.000462 0.000327 -0.001339 0.019523 -0.005404 -0.009299 0.007557 -0.000947 0.006609 -0.000532 -0.011616 0.001163 0.000453 0.004499 -0.604853 0.022595 -0.248048 0.001360 0.000738 0.000924 0.000128 0.000601 -0.000019 -0.000004 0.000169 0.000184 -0.000038 0.000062 0.000995 0.001248 -0.000026 0.000277 0.001443 -0.000151 -0.000692 0.000355 0.000286 -0.000193 0.000061 0.005051 -0.0944 -0.3403 0.9356 0.1309 0.9274 0.3505 0.9869 -0.1555 0.043 -0.0711 -0.0413 0.1124 -9.541 -5.547 15.089 -3.405 -1.979 5.384 -3.183 -1.85 5.033 1 C 13 0.7238 0.6827 0.0999 -0.6566 0.726 -0.2044 -0.2121 0.0824 0.9738 -0.0311 -0.0234 0.0545 -4.178 -3.139 7.316 -1.491 -1.12 2.611 -1.394 -1.047 2.44 2 C 13 -0.3682 0.8055 0.4643 0.8572 0.4875 -0.1659 0.36 -0.3369 0.87 -0.0226 -0.0127 0.0353 -3.039 -1.7 4.739 -1.084 -0.607 1.691 -1.014 -0.567 1.581 3 C 13 0.3786 -0.366 0.8501 0.0669 0.9269 0.3692 0.9231 0.083 -0.3754 -0.0249 0.0047 0.0202 -3.34 0.635 2.705 -1.192 0.227 0.965 -1.114 0.212 0.902 4 C 13 0.0598 -0.4953 0.8666 0.984 0.1754 0.0323 -0.168 0.8508 0.4979 -0.0049 -9.0E-4 0.0058 -2.632 -0.488 3.12 -0.939 -0.174 1.113 -0.878 -0.163 1.041 5 H 1 0.2626 -0.3678 0.8921 -0.2064 0.8817 0.4243 0.9426 0.2955 -0.1557 -0.022 0.0087 0.0132 -2.947 1.172 1.775 -1.052 0.418 0.633 -0.983 0.391 0.592 6 C 13 0.2184 -0.4857 0.8464 0.7439 -0.4785 -0.4665 0.6316 0.7315 0.2568 -0.0055 -0.0022 0.0077 -2.937 -1.191 4.128 -1.048 -0.425 1.473 -0.98 -0.397 1.377 7 H 1 -0.0824 0.9009 0.426 0.9614 0.1844 -0.2041 0.2625 -0.3928 0.8814 -0.0257 -0.0199 0.0457 -3.454 -2.673 6.127 -1.232 -0.954 2.186 -1.152 -0.892 2.044 8 C 13 0.2996 -0.2012 0.9326 0.1843 0.9713 0.1503 0.9361 -0.1268 -0.3281 -0.002 1.0E-4 0.0019 -1.05 0.058 0.991 -0.375 0.021 0.354 -0.35 0.019 0.331 9 H 1 0.2389 -0.4448 0.8632 -0.1202 0.8685 0.4808 0.9636 0.2186 -0.154 -0.0016 -5.0E-4 0.0021 -0.838 -0.264 1.102 -0.299 -0.094 0.393 -0.28 -0.088 0.368 10 H 1 -0.076 0.9171 0.3913 0.3304 -0.3471 0.8777 0.9408 0.196 -0.2766 -0.0038 -9.0E-4 0.0047 -2.028 -0.493 2.521 -0.724 -0.176 0.899 -0.676 -0.164 0.841 11 H 1 0.9599 -0.099 0.2623 -0.2749 -0.1495 0.9498 0.0548 0.9838 0.1707 -0.0755 -0.0158 0.0912 -10.126 -2.117 12.243 -3.613 -0.755 4.369 -3.378 -0.706 4.084 12 C 13 0.1108 0.4418 0.8902 0.349 0.8214 -0.4511 0.9305 -0.3607 0.0632 -0.0453 -0.0387 0.084 -6.081 -5.191 11.272 -2.17 -1.852 4.022 -2.028 -1.732 3.76 13 C 13 -0.4924 -0.606 0.6247 0.2203 0.6076 0.7631 0.842 -0.5134 0.1656 -0.0473 -0.0422 0.0895 -6.346 -5.669 12.015 -2.264 -2.023 4.287 -2.117 -1.891 4.008 14 C 13 0.7929 -0.5939 0.1365 -0.3361 -0.2394 0.9109 0.5083 0.7681 0.3894 -0.0447 0.0182 0.0264 -5.996 2.446 3.549 -2.139 0.873 1.266 -2.0 0.816 1.184 15 C 13 0.9116 -0.3192 0.259 0.2531 0.9323 0.2583 -0.3239 -0.17 0.9307 -0.0042 -0.0016 0.0058 -2.222 -0.846 3.069 -0.793 -0.302 1.095 -0.741 -0.282 1.024 16 H 1 0.8298 -0.5402 0.1402 -0.2678 -0.165 0.9492 0.4897 0.8252 0.2816 -0.048 0.021 0.027 -6.443 2.823 3.62 -2.299 1.007 1.292 -2.149 0.942 1.207 17 C 13 0.922 -0.2123 0.3239 0.151 0.9672 0.2042 -0.3566 -0.1393 0.9238 -0.0045 -8.0E-4 0.0053 -2.425 -0.425 2.85 -0.865 -0.152 1.017 -0.809 -0.142 0.951 18 H 1 -0.3302 -0.2396 0.913 0.4573 0.8055 0.3768 0.8257 -0.5419 0.1564 -0.0568 -0.0495 0.1063 -7.62 -6.644 14.264 -2.719 -2.371 5.09 -2.542 -2.216 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AuxInfo=1/0/N:8,19,33,44,4,6,15,17,29,31,40,42,2,3,13,14,27,28,38,39,1,12,26,37,48,25,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4/rA:48nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23s24;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;/rC:2.8506,.0868,-1.4756;3.59,-.9187,-2.1221;3.4358,1.3254,-1.158;4.9251,-.6801,-2.4312;3.1379,-1.8821,-2.3642;4.7727,1.5425,-1.471;2.8475,2.0994,-.6577;5.5132,.544,-2.1074;5.5111,-1.4592,-2.9223;5.2377,2.4979,-1.2214;6.5622,.7217,-2.354;.3931,-1.6399,-1.6417;-.334,-2.4862,-.7849;.4505,-1.891,-3.0267;-.9609,-3.6068,-1.3153;-.3941,-2.2731,.2837;-.1824,-3.0166,-3.5381;.9864,-1.2122,-3.695;-.8839,-3.8723,-2.6849;-1.5143,-4.2782,-.6563;-.1352,-3.2246,-4.6085;-1.3827,-4.7536,-3.0937;1.1462,-.1707,-1.0142;.703,1.1804,1.5376;.9836,-.1968,.5866;1.8731,.8909,2.8669;1.5414,1.2677,4.1745;3.1497,.3862,2.5801;2.4836,1.1326,5.1923;.5492,1.664,4.404;4.0842,.255,3.603;3.4176,.0934,1.562;3.7513,.6265,4.907;2.2241,1.423,6.2123;5.0771,-.1417,3.3816;4.4869,.5194,5.7074;-.9813,.9339,2.0964;-1.9494,1.8561,1.6833;-1.3387,-.1722,2.8805;-3.2785,1.6722,2.0604;-1.6586,2.7124,1.0707;-2.6686,-.3486,3.2502;-.5815,-.8907,3.2054;-3.6357,.5727,2.8403;-4.037,2.3906,1.7429;-2.9533,-1.2073,3.8617;-4.6782,.431,3.1342;.9089,2.3869,.6817; Gaussian 16 GINC-JIGEN STEFANO prereaction ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.20312199999984 AuxInfo=1/0/N:8,19,33,44,4,6,15,17,29,31,40,42,2,3,13,14,27,28,38,39,1,12,26,37,48,25,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4/rA:48nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23s24;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;/rC:2.8506,.0868,-1.4756;3.59,-.9187,-2.1221;3.4358,1.3254,-1.158;4.9251,-.6801,-2.4312;3.1379,-1.8821,-2.3642;4.7727,1.5425,-1.471;2.8475,2.0994,-.6577;5.5132,.544,-2.1074;5.5111,-1.4592,-2.9223;5.2377,2.4979,-1.2214;6.5622,.7217,-2.354;.3931,-1.64,-1.6417;-.334,-2.4862,-.7849;.4505,-1.891,-3.0267;-.9609,-3.6068,-1.3153;-.3941,-2.2731,.2837;-.1824,-3.0166,-3.5381;.9864,-1.2122,-3.695;-.8839,-3.8723,-2.6849;-1.5143,-4.2782,-.6563;-.1352,-3.2246,-4.6085;-1.3827,-4.7536,-3.0937;1.1462,-.1707,-1.0142;.703,1.1804,1.5376;.9836,-.1968,.5866;1.8731,.8909,2.8669;1.5414,1.2677,4.1745;3.1497,.3862,2.5801;2.4836,1.1326,5.1923;.5492,1.664,4.404;4.0842,.255,3.603;3.4176,.0934,1.562;3.7513,.6265,4.907;2.2241,1.423,6.2123;5.0771,-.1417,3.3816;4.4869,.5194,5.7074;-.9813,.9339,2.0964;-1.9494,1.8561,1.6833;-1.3387,-.1722,2.8805;-3.2785,1.6722,2.0604;-1.6586,2.7124,1.0707;-2.6686,-.3486,3.2502;-.5815,-.8907,3.2054;-3.6357,.5727,2.8403;-4.037,2.3906,1.7429;-2.9533,-1.2073,3.8617;-4.6782,.431,3.1342;.9089,2.3869,.6817; prereaction Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "diP_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 24 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 25 25 26 37 48 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4056 1.4063 1.7845 1.3911 1.0914 1.3902 1.0933 1.3961 1.0916 1.3965 1.0915 1.0922 1.4067 1.4088 1.7662 1.3892 1.0913 1.3889 1.0929 1.3972 1.0915 1.3973 1.0914 1.0921 1.6092 1.6971 1.7945 1.7916 1.4936 1.4008 1.4024 1.3935 1.0928 1.3917 1.0927 1.3945 1.0918 1.3962 1.0919 1.0923 1.3994 1.4022 1.3937 1.0922 1.3915 1.0933 1.3945 1.0919 1.3972 1.0919 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 25 25 26 26 37 23 24 24 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 24 24 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 25 26 37 48 37 48 48 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 121.0024 121.2076 117.7864 118.9711 121.0366 119.9815 119.1352 120.1935 120.6649 120.2083 119.5229 120.2675 120.0599 119.6583 120.2811 120.6151 119.6607 119.7242 120.8395 120.2934 118.6965 119.0774 120.4873 120.4305 119.201 120.6946 120.1043 120.1725 119.6415 120.1861 120.0133 119.7288 120.2563 120.6574 119.6768 119.6644 115.8121 110.859 107.2692 100.1565 102.6261 108.1579 111.0877 117.7096 114.8008 124.1246 119.5823 120.0123 120.2221 119.7087 120.5735 119.7176 119.6596 120.6698 119.6706 120.0275 119.7246 120.2478 120.0846 119.7184 120.1968 120.2966 119.8612 119.8421 117.8819 121.5054 120.5689 119.5308 119.8633 120.6059 119.4846 120.5363 119.9785 119.9728 119.7998 120.2274 119.9955 119.8445 120.1599 120.4471 119.8129 119.74 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 26 37 48 25 25 37 37 48 48 25 25 26 26 48 48 24 24 28 28 24 24 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 24 24 39 39 24 24 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 25 25 25 26 26 26 26 26 26 37 37 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 25 12 25 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 25 1 25 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 24 24 23 23 23 27 28 27 28 27 28 38 39 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 0.8734 179.6767 -178.4245 0.3788 -1.1003 179.8136 178.2209 -0.8652 -9.3156 113.1772 171.3646 -66.1425 -0.3219 179.2612 -179.1381 0.445 0.7729 -179.5345 179.8546 -0.4528 0.0093 179.9834 -179.5707 0.4034 -0.2389 179.7871 -179.9295 0.0964 2.2476 -178.541 177.4377 -3.3508 -2.2799 177.8094 -177.5454 2.5439 131.8245 7.452 -52.8833 -177.2557 -0.9885 179.0427 179.7997 -0.1691 1.0472 -179.4063 -179.0415 0.5049 -0.216 -179.7856 179.7526 0.1831 0.1857 179.7553 -179.3584 0.2112 88.9623 -143.707 -134.8535 110.6453 -11.0805 -144.1248 40.7838 -36.241 148.6676 99.0223 -76.0691 -116.2545 61.3505 137.4818 -44.9132 0.8307 178.4357 -175.4203 4.7639 -0.3393 179.8449 175.3893 -4.7163 0.3295 -179.7761 0.1267 -179.7876 179.9441 0.0298 -0.1072 179.7481 179.9973 -0.1473 0.0949 -179.8528 -179.9912 0.061 -0.1047 179.843 -179.9593 -0.0116 177.8403 -2.228 0.2118 -179.8565 -177.6473 2.6413 -0.106 -179.8174 -0.2073 179.8272 179.8615 -0.104 -0.0042 -179.93 179.7088 -0.217 0.0992 -179.991 -179.9355 -0.0256 0.0076 -179.9024 179.9331 0.0232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00257 0.00574 0.00758 0.01202 0.01246 0.01313 0.01417 0.01662 0.01771 0.01797 0.01821 0.01821 0.01846 0.01850 0.01866 0.01998 0.02199 0.02235 0.02287 0.02348 0.02455 0.02514 0.02542 0.02620 0.02680 0.02682 0.02692 0.02707 0.02872 0.02889 0.02898 0.02911 0.02998 0.03015 0.03021 0.03034 0.03037 0.03048 0.03056 0.03075 0.04791 0.06201 0.06264 0.09143 0.10804 0.10831 0.10850 0.10883 0.11275 0.11406 0.11439 0.11469 0.11613 0.11669 0.11904 0.11939 0.11962 0.12204 0.12218 0.12227 0.12236 0.12344 0.12626 0.12726 0.12820 0.12949 0.14021 0.14940 0.15795 0.16354 0.17262 0.17541 0.17770 0.17946 0.18418 0.18540 0.18996 0.19046 0.19210 0.19275 0.19313 0.19324 0.19395 0.19436 0.21663 0.23185 0.24612 0.26215 0.26796 0.27855 0.28946 0.29199 0.29255 0.29815 0.31549 0.36301 0.36313 0.36444 0.36464 0.36524 0.36531 0.36577 0.36617 0.36622 0.36658 0.36682 0.36725 0.36738 0.36747 0.36768 0.36823 0.36836 0.36896 0.36902 0.36957 0.41599 0.42445 0.42856 0.43056 0.43402 0.43519 0.43539 0.43672 0.44778 0.47632 0.47803 0.48309 0.48533 0.48938 0.49000 0.49070 0.49202 0.52724 0.52759 0.52789 0.52885 0.63451 Angle between quadratic step and forces= 69.59 degrees. 1 2 0.00038824 0.00000008 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.65618 2.65745 3.37220 2.62874 2.06250 2.62702 2.06609 2.63825 2.06282 2.63894 2.06263 2.06395 2.65830 2.66218 3.33764 2.62523 2.06223 2.62463 2.06537 2.64036 2.06260 2.64045 2.06242 2.06378 3.04086 3.20701 3.39104 3.38562 2.82240 2.64705 2.65011 2.63339 2.06504 2.62997 2.06495 2.63517 2.06321 2.63837 2.06330 2.06424 2.64451 2.64985 2.63378 2.06401 2.62957 2.06595 2.63526 2.06331 2.64033 2.06339 2.06433 2.11189 2.11547 2.05576 2.07644 2.11249 2.09407 2.07930 2.09777 2.10600 2.09803 2.08607 2.09906 2.09544 2.08843 2.09930 2.10513 2.08847 2.08958 2.10905 2.09952 2.07164 2.07829 2.10290 2.10191 2.08045 2.10652 2.09622 2.09741 2.08814 2.09764 2.09463 2.08966 2.09887 2.10587 2.08875 2.08854 2.02130 1.93486 1.87220 1.74806 1.79116 1.88771 1.93885 2.05442 2.00365 2.16638 2.08710 2.09461 2.09827 2.08931 2.10440 2.08947 2.08845 2.10609 2.08865 2.09487 2.08959 2.09872 2.09587 2.08948 2.09783 2.09957 2.09197 2.09164 2.05743 2.12067 2.10432 2.08621 2.09201 2.10497 2.08540 2.10376 2.09402 2.09392 2.09090 2.09836 2.09432 2.09168 2.09719 2.10220 2.09113 2.08986 0.01524 3.13595 -3.11409 0.00661 -0.01920 3.13834 3.11054 -0.01510 -0.16259 1.97532 2.99088 -1.15440 -0.00562 3.12870 -3.12655 0.00777 0.01349 -3.13347 3.13905 -0.00790 0.00016 3.14130 -3.13410 0.00704 -0.00417 3.13788 -3.14036 0.00168 0.03923 -3.11613 3.09687 -0.05848 -0.03979 3.10336 -3.09875 0.04440 2.30077 0.13006 -0.92299 -3.09370 -0.01725 3.12489 3.13810 -0.00295 0.01828 -3.13123 -3.12486 0.00881 -0.00377 -3.13785 3.13727 0.00320 0.00324 3.13732 -3.13039 0.00369 1.55269 -2.50816 -2.35364 1.93113 -0.19339 -2.51545 0.71181 -0.63252 2.59474 1.72827 -1.32766 -2.02902 1.07077 2.39951 -0.78388 0.01450 3.11429 -3.06166 0.08315 -0.00592 3.13889 3.06112 -0.08232 0.00575 -3.13768 0.00221 -3.13788 3.14062 0.00052 -0.00187 3.13720 3.14155 -0.00257 0.00166 -3.13902 -3.14144 0.00107 -0.00183 3.13885 -3.14088 -0.00020 3.10390 -0.03889 0.00370 -3.13909 -3.10053 0.04610 -0.00185 -3.13841 -0.00362 3.13858 3.13918 -0.00181 -0.00007 -3.14037 3.13651 -0.00379 0.00173 -3.14144 -3.14047 -0.00045 0.00013 -3.13989 3.14043 0.00040 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -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 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00013 -0.00010 -0.00011 -0.00009 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00036 0.00041 -0.00028 -0.00029 -0.00029 -0.00031 -0.00024 -0.00029 -0.00023 -0.00030 -0.00023 0.00016 0.00018 0.00017 0.00018 0.00018 0.00019 0.00007 0.00008 0.00000 0.00002 -0.00006 -0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -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 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00013 -0.00010 -0.00011 -0.00009 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00036 0.00041 -0.00028 -0.00029 -0.00029 -0.00031 -0.00024 -0.00029 -0.00023 -0.00030 -0.00023 0.00016 0.00018 0.00017 0.00018 0.00018 0.00019 0.00007 0.00008 0.00000 0.00002 -0.00006 -0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.65619 2.65745 3.37220 2.62874 2.06250 2.62702 2.06609 2.63825 2.06282 2.63894 2.06262 2.06395 2.65830 2.66219 3.33765 2.62523 2.06223 2.62462 2.06538 2.64036 2.06260 2.64045 2.06242 2.06378 3.04088 3.20699 3.39103 3.38562 2.82240 2.64705 2.65011 2.63339 2.06504 2.62997 2.06495 2.63517 2.06321 2.63837 2.06330 2.06424 2.64450 2.64985 2.63378 2.06401 2.62957 2.06595 2.63526 2.06332 2.64033 2.06339 2.06433 2.11189 2.11552 2.05571 2.07643 2.11254 2.09403 2.07930 2.09778 2.10599 2.09804 2.08606 2.09906 2.09544 2.08844 2.09930 2.10513 2.08848 2.08958 2.10904 2.09949 2.07168 2.07830 2.10290 2.10191 2.08045 2.10652 2.09621 2.09741 2.08813 2.09765 2.09463 2.08966 2.09887 2.10587 2.08876 2.08854 2.02136 1.93481 1.87222 1.74805 1.79118 1.88771 1.93886 2.05441 2.00365 2.16632 2.08709 2.09462 2.09827 2.08931 2.10440 2.08947 2.08845 2.10608 2.08865 2.09487 2.08959 2.09872 2.09587 2.08948 2.09783 2.09957 2.09197 2.09164 2.05744 2.12066 2.10432 2.08621 2.09201 2.10497 2.08540 2.10376 2.09401 2.09392 2.09090 2.09836 2.09432 2.09168 2.09718 2.10220 2.09113 2.08986 0.01521 3.13590 -3.11411 0.00658 -0.01917 3.13835 3.11056 -0.01510 -0.16272 1.97522 2.99076 -1.15449 -0.00561 3.12869 -3.12652 0.00778 0.01348 -3.13349 3.13906 -0.00791 0.00017 3.14130 -3.13408 0.00705 -0.00417 3.13788 -3.14036 0.00170 0.03924 -3.11615 3.09688 -0.05851 -0.03981 3.10338 -3.09876 0.04443 2.30081 0.13011 -0.92295 -3.09365 -0.01725 3.12488 3.13813 -0.00293 0.01828 -3.13122 -3.12490 0.00879 -0.00378 -3.13786 3.13727 0.00319 0.00325 3.13733 -3.13039 0.00369 1.55305 -2.50775 -2.35391 1.93083 -0.19369 -2.51576 0.71157 -0.63282 2.59451 1.72796 -1.32789 -2.02886 1.07095 2.39968 -0.78370 0.01467 3.11448 -3.06159 0.08323 -0.00592 3.13890 3.06106 -0.08236 0.00576 -3.13766 0.00221 -3.13789 3.14060 0.00050 -0.00188 3.13719 3.14151 -0.00259 0.00166 -3.13903 -3.14144 0.00106 -0.00182 3.13887 -3.14088 -0.00020 3.10390 -0.03888 0.00368 -3.13910 -3.10053 0.04610 -0.00184 -3.13839 -0.00361 3.13859 3.13918 -0.00181 -0.00008 -3.14037 3.13650 -0.00379 0.00173 -3.14144 -3.14047 -0.00045 0.00013 -3.13989 3.14042 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001500 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.587192e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 24 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 25 25 26 37 48 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4056 1.4063 1.7845 1.3911 1.0914 1.3902 1.0933 1.3961 1.0916 1.3965 1.0915 1.0922 1.4067 1.4088 1.7662 1.3892 1.0913 1.3889 1.0929 1.3972 1.0915 1.3973 1.0914 1.0921 1.6092 1.6971 1.7945 1.7916 1.4936 1.4008 1.4024 1.3935 1.0928 1.3917 1.0927 1.3945 1.0918 1.3962 1.0919 1.0923 1.3994 1.4022 1.3937 1.0922 1.3915 1.0933 1.3945 1.0919 1.3972 1.0919 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 25 25 26 26 37 23 24 24 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 24 24 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 25 26 37 48 37 48 48 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 121.0024 121.2076 117.7864 118.9711 121.0366 119.9815 119.1352 120.1935 120.6649 120.2083 119.5229 120.2675 120.0599 119.6583 120.2811 120.6151 119.6607 119.7242 120.8395 120.2934 118.6965 119.0774 120.4873 120.4305 119.201 120.6946 120.1043 120.1725 119.6415 120.1861 120.0133 119.7288 120.2563 120.6574 119.6768 119.6644 115.8121 110.859 107.2692 100.1565 102.6261 108.1579 111.0877 117.7096 114.8008 124.1246 119.5823 120.0123 120.2221 119.7087 120.5735 119.7176 119.6596 120.6698 119.6706 120.0275 119.7246 120.2478 120.0846 119.7184 120.1968 120.2966 119.8612 119.8421 117.8819 121.5054 120.5689 119.5308 119.8633 120.6059 119.4846 120.5363 119.9785 119.9728 119.7998 120.2274 119.9955 119.8445 120.1599 120.4471 119.8129 119.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 26 37 48 25 25 37 37 48 48 25 25 26 26 48 48 24 24 28 28 24 24 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 24 24 39 39 24 24 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 25 25 25 26 26 26 26 26 26 37 37 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 25 12 25 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 25 1 25 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 24 24 23 23 23 27 28 27 28 27 28 38 39 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 0.8734 179.6767 -178.4245 0.3788 -1.1003 179.8136 178.2209 -0.8652 -9.3156 113.1772 171.3646 -66.1425 -0.3219 179.2612 -179.1381 0.445 0.7729 -179.5345 179.8546 -0.4528 0.0093 179.9834 -179.5707 0.4034 -0.2389 179.7871 -179.9295 0.0964 2.2476 -178.541 177.4377 -3.3508 -2.2799 177.8094 -177.5454 2.5439 131.8245 7.452 -52.8833 -177.2557 -0.9885 179.0427 179.7997 -0.1691 1.0472 -179.4063 -179.0415 0.5049 -0.216 -179.7856 179.7526 0.1831 0.1857 179.7553 -179.3584 0.2112 88.9623 -143.707 -134.8535 110.6453 -11.0805 -144.1248 40.7838 -36.241 148.6676 99.0223 -76.0691 -116.2545 61.3505 137.4818 -44.9132 0.8307 178.4357 -175.4203 4.7639 -0.3393 179.8449 175.3893 -4.7163 0.3295 -179.7761 0.1267 -179.7876 179.9441 0.0298 -0.1072 179.7481 179.9973 -0.1473 0.0949 -179.8528 -179.9912 0.061 -0.1047 179.843 -179.9593 -0.0116 177.8403 -2.228 0.2118 -179.8565 -177.6473 2.6413 -0.106 -179.8174 -0.2073 179.8272 179.8615 -0.104 -0.0042 -179.93 179.7088 -0.217 0.0992 -179.991 -179.9355 -0.0256 0.0076 -179.9024 179.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 48 48 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0367672114 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.405593 0.000000 1.406260 2.447341 0.000000 2.409340 1.391071 2.803797 0.000000 2.179182 1.091430 3.439804 2.154926 0.000000 2.411163 2.807186 1.390160 2.425892 3.898542 0.000000 2.172424 3.435778 1.093330 3.897081 4.341529 2.162930 0.000000 2.774442 2.416292 2.414018 1.396100 3.405041 1.396465 3.409782 0.000000 3.400205 2.150163 3.895375 1.091598 2.474404 3.414888 4.988662 2.162630 0.000000 3.402405 3.898667 2.150710 3.414835 4.990013 1.091494 2.487900 2.163017 4.315866 0.000000 3.866635 3.402795 3.401388 2.156649 4.301911 2.157657 4.309824 1.092196 2.486810 2.488390 0.000000 3.008083 3.312276 4.276156 4.699371 2.848605 5.416494 4.579816 5.585871 5.278920 6.385039 6.644035 0.000000 4.151987 4.431998 5.373922 5.799173 3.861705 6.540626 5.582605 6.717175 6.307794 7.488366 7.765974 1.406709 0.000000 3.475348 3.408834 4.769660 4.673705 2.767855 5.735060 5.223099 5.692575 5.080113 6.740848 6.680757 1.408766 2.448521 0.000000 5.309956 5.346703 6.609254 6.667539 4.568871 7.708031 6.891740 7.731119 7.005837 8.700490 8.741407 2.410021 1.389211 2.804441 0.000000 4.380900 4.847187 5.449383 6.180817 4.431611 6.658374 5.523791 6.967740 6.768505 7.532922 8.019771 2.174263 1.091286 3.437700 2.157899 0.000000 4.804558 4.542780 6.132650 5.724609 3.699860 7.043524 6.606805 6.867622 5.934693 8.071805 7.801727 2.413053 2.807918 1.388893 2.428070 3.899186 0.000000 3.176206 3.055945 4.344626 4.170623 2.616968 5.183720 4.863691 5.108494 4.596873 6.160952 6.052159 2.179698 3.440199 1.092949 3.897291 4.342906 2.155537 0.000000 5.575183 5.390320 6.928706 6.633160 4.498639 7.924028 7.327536 7.794824 6.839238 8.955137 8.755492 2.775270 2.415217 2.413049 1.397219 3.407254 1.397265 3.405008 0.000000 6.227149 6.284029 7.493764 7.587059 5.504653 8.606503 7.726526 8.645558 7.901816 9.582560 9.649477 3.401424 2.149668 3.895896 1.091482 2.481769 3.416215 4.988729 2.162675 0.000000 5.449309 5.037460 6.735036 6.068111 4.189469 7.527052 7.269776 7.236159 6.151472 8.549112 8.093938 3.404716 3.899258 2.150239 3.416578 4.990521 1.091387 2.478320 2.163385 4.316410 0.000000 6.630861 6.354370 7.994963 7.537988 5.404908 8.953391 8.413766 8.751618 7.642479 9.995975 9.677213 3.867366 3.401637 3.399927 2.157751 4.305424 2.157659 4.302955 1.092104 2.486743 2.487694 0.000000 1.784490 2.785563 2.738918 4.067937 2.952712 4.036836 2.859184 4.558175 4.934992 4.889306 5.650265 1.766202 2.757687 2.737440 4.041862 2.911453 4.029178 2.880471 4.540221 4.906912 4.887438 5.632236 0.000000 3.858471 5.112206 3.841280 6.085994 5.525594 5.074047 3.203536 6.068688 7.069413 5.469139 7.048793 4.261246 4.462472 5.507274 5.815876 3.834388 6.645421 5.760645 6.773246 6.287029 7.607946 7.810963 2.921207 0.000000 2.796196 3.827691 3.372524 4.987575 4.023458 4.649353 3.208538 5.321958 5.865499 5.350483 6.372710 2.719608 2.976283 4.026163 4.361837 2.510102 5.130640 4.400304 5.262928 4.943916 6.116153 6.317240 1.609156 1.697077 0.000000 4.523202 5.577834 4.339382 6.312853 6.054222 5.258318 3.851292 6.173628 7.229973 5.533271 7.019507 5.377961 5.441648 6.670595 6.763914 4.671599 7.779280 6.947473 7.817295 7.113889 8.766475 8.831103 4.088750 1.794460 2.678465 0.000000 5.918896 6.973202 5.659334 7.673319 7.431444 6.510761 5.074259 7.467399 8.576760 6.655273 8.254019 6.603150 6.496572 7.938866 7.756296 5.605574 8.989552 8.269699 8.908025 7.964461 10.006665 9.880977 5.398894 2.768396 3.915326 1.400760 0.000000 4.077742 4.899727 3.864850 5.422347 5.439833 4.514723 3.675525 5.251976 6.265622 4.823940 6.008535 5.433927 5.631180 6.626282 6.929267 4.990412 7.753342 6.827270 7.881881 7.347441 8.689294 8.896743 4.152478 2.775646 3.001030 1.402380 2.430302 0.000000 6.759462 7.676807 6.424215 8.207639 8.162019 7.057555 5.940545 7.925357 9.040530 7.112372 8.587850 7.665549 7.534039 8.990440 8.756394 6.631334 10.027149 9.312591 9.921603 8.914427 11.040772 10.874420 6.481350 4.065703 5.022991 2.416371 1.393532 2.797283 0.000000 6.508020 7.649013 6.275579 8.447713 8.067571 7.236679 5.576067 8.264032 9.383525 7.370411 9.094784 6.891347 6.702936 8.237904 7.922839 5.776472 9.247729 8.605672 9.108016 8.073131 10.275771 10.056485 5.751444 2.910977 4.269007 2.171047 1.092772 3.423826 2.155429 0.000000 5.229051 5.865085 4.922752 6.163876 6.408680 5.279956 4.804686 5.893603 6.895992 5.443964 6.468711 6.687452 6.803567 7.858918 8.034659 6.120846 8.938845 8.062901 9.014071 8.368748 9.866078 9.990943 5.489248 4.068808 4.349365 2.415605 2.796151 1.391718 2.420367 3.888909 0.000000 3.090060 3.824460 2.986019 4.337770 4.404078 3.624292 3.045619 4.249574 5.186734 4.103894 5.061442 4.734455 5.122118 5.813528 6.414072 4.665089 6.974397 5.937233 7.229387 6.953805 7.855262 8.258974 3.444620 2.924245 2.638131 2.173490 3.424170 1.092726 3.889988 4.332656 2.153260 0.000000 6.468441 7.198787 6.113273 7.545495 7.716265 6.523957 5.826838 7.232789 8.291312 6.577953 7.786686 7.700609 7.666563 8.954151 8.879284 6.853259 10.003296 9.220629 9.967941 9.095815 10.976333 10.923104 6.517854 4.577311 5.196547 2.785568 2.414818 2.415407 1.394473 3.403369 1.396164 3.403675 0.000000 7.828326 8.764264 7.469881 9.296722 9.236687 8.095927 6.931323 8.989361 10.126867 8.093076 9.627703 8.626666 8.413500 9.974354 9.597243 7.460895 10.980533 10.326239 10.810133 9.677722 12.010654 11.737154 7.478230 4.921960 5.984304 3.405637 2.154704 3.889087 1.091804 2.476599 3.410685 4.981789 2.161129 0.000000 5.348073 5.753770 5.045165 5.839625 6.309045 5.145571 5.129229 5.548810 6.454716 5.308585 5.987287 7.029747 7.220499 8.095145 8.397851 6.638806 9.154719 8.243633 9.287163 8.767109 10.025598 10.243400 5.897061 4.927557 4.956963 3.405325 3.888001 2.153048 3.410115 4.980756 1.091851 2.473905 2.162146 4.312876 0.000000 7.379713 8.010841 6.991942 8.238137 8.528673 7.256560 6.760011 7.881896 8.912653 7.244729 8.326627 8.685081 8.626966 9.919016 9.799053 7.812763 10.944620 10.181190 10.888605 9.976442 11.907895 11.820141 7.537627 5.669393 6.245705 3.877910 3.403797 3.403772 2.157459 4.302891 2.158774 4.302257 1.092346 2.488344 2.488901 0.000000 5.306627 6.490350 5.500441 7.615108 6.692893 6.797487 4.858263 7.746096 8.547858 7.220079 8.761021 4.742020 4.518675 6.022954 5.679577 3.730351 6.927654 6.482103 6.780062 5.918466 7.934996 7.710090 3.927052 1.791592 2.723800 2.956913 3.285433 4.195180 4.650784 2.863646 5.328271 4.510229 5.512834 5.239729 6.285899 6.566014 0.000000 6.012448 7.270898 6.111887 8.403627 7.499173 7.432082 5.343201 8.472394 9.373515 7.778417 9.488665 5.363323 5.249559 6.479527 6.309647 4.629049 7.357232 6.852709 7.282212 6.579781 8.288026 8.174877 4.578973 2.741007 3.744362 4.116390 4.328767 5.382060 5.699870 3.698936 6.531006 5.650370 6.663504 6.173985 7.499810 7.707570 1.399413 0.000000 6.049279 7.062299 6.430298 8.228510 7.104319 7.695885 5.933265 8.505365 9.069174 8.197868 9.519687 5.060007 4.449681 6.407082 5.435384 3.471239 7.115235 7.051612 6.698558 5.422132 8.176214 7.528729 4.619876 2.793163 3.264388 3.383260 3.470300 4.533053 4.653704 3.042523 5.487525 4.942832 5.536486 5.132184 6.435409 6.512122 1.402238 2.433226 0.000000 7.251413 8.448820 7.453873 9.644038 8.566249 8.792649 6.715532 9.794752 10.577845 9.163932 10.827298 6.177078 5.835996 7.244317 6.680864 5.200155 7.931848 7.722288 7.680689 6.775008 8.850587 8.452756 5.694469 4.045678 4.881730 5.272611 5.278679 6.576203 6.580418 4.488165 7.654940 6.897728 7.656009 6.897774 8.651676 8.656289 2.413201 1.393735 2.799524 0.000000 5.806059 7.136285 5.730930 8.192535 7.477595 7.013651 4.864972 8.138579 9.206037 7.270376 9.125414 5.523513 5.676586 6.513675 6.790528 5.203161 7.499449 6.716433 7.619857 7.202235 8.355943 8.553291 4.530523 2.853392 3.959693 4.360859 4.686175 5.550610 6.053168 4.133251 6.740258 5.733039 6.952284 6.570659 7.671678 8.004656 2.161824 1.092230 3.420322 2.164610 0.000000 7.279057 8.267814 7.713511 9.489618 8.221229 9.013328 7.189685 9.820500 10.307336 9.518802 10.851756 5.913701 5.128554 7.176836 5.863030 4.204403 7.705886 7.895600 7.129253 5.659960 8.743458 7.829548 5.724402 4.079043 4.522909 4.723401 4.603341 5.902714 5.701796 3.966854 6.788900 6.331417 6.701515 5.987572 7.749528 7.615279 2.413152 2.798835 1.391506 2.423128 3.891025 0.000000 5.886196 6.766462 6.331624 7.882829 6.770370 7.513851 5.968450 8.211572 8.659831 8.058723 9.194560 5.000557 4.304625 6.395699 5.287480 3.237704 7.081957 7.083610 6.608821 5.220981 8.167199 7.432519 4.616075 2.953178 3.128834 3.051868 3.178798 3.992969 4.175663 3.040022 4.820753 4.434189 4.895938 4.718690 5.710645 5.825562 2.172388 3.425406 1.093255 3.892771 4.324281 2.156798 0.000000 7.806066 8.891548 8.158320 10.131387 8.887846 9.498907 7.523143 10.401036 10.999986 9.946860 11.445497 6.419845 5.779300 7.562242 6.472304 5.014196 8.092714 8.201152 7.606390 6.344909 9.064018 8.285929 6.186684 4.570573 5.197032 5.518040 5.391192 6.792954 6.579561 4.598799 7.763973 7.184139 7.670784 6.813986 8.758709 8.613913 2.780199 2.414367 2.415039 1.394519 3.408560 1.397202 3.406298 0.000000 7.943901 9.168475 8.086577 10.352401 9.306102 9.415982 7.296859 10.461399 11.302741 9.737492 11.485367 6.879407 6.624632 7.824214 7.401546 6.095035 8.484387 8.233189 8.292804 7.522845 9.332434 9.026433 6.405227 4.896349 5.765291 6.200190 6.188045 7.507859 7.483259 5.351846 8.600887 7.802605 8.589570 7.753278 9.600213 9.585177 3.403545 2.155736 3.891380 1.091859 2.492455 3.412895 4.984624 2.160998 0.000000 7.990411 8.871505 8.510703 10.096912 8.736111 9.782163 8.062734 10.506094 10.850451 10.327560 11.528243 6.455411 5.485204 7.713809 6.043827 4.526303 8.106088 8.521998 7.364907 5.649232 9.151757 7.963661 6.453967 4.946800 5.219830 5.355936 5.140565 6.436498 6.066688 4.561315 7.192449 6.896961 7.028954 6.264892 8.114941 7.857772 3.404398 3.890728 2.154244 3.412048 4.982923 1.091899 2.481161 2.162727 4.313748 0.000000 8.834688 9.890069 9.222779 11.154909 9.832308 10.571842 8.590559 11.460854 12.003185 11.025789 12.512060 7.267446 6.537755 8.345756 7.065389 5.812987 8.753191 9.023617 8.171704 6.823143 9.692856 8.747952 7.175933 5.662839 6.240249 6.572869 6.361214 7.847640 7.484555 5.518848 8.776691 8.253913 8.616054 7.622334 9.775169 9.519873 3.872592 3.403268 3.402959 2.157022 4.310516 2.158652 4.305208 1.092394 2.487306 2.487690 0.000000 3.703365 5.096759 3.300988 5.935233 5.698329 4.502983 2.373786 5.689899 6.997301 4.729978 6.629379 4.677578 5.238636 5.680030 6.588492 4.855079 6.942299 5.667022 7.329740 7.217111 7.782353 8.395924 3.077957 1.493550 2.586610 2.818375 3.721943 3.553662 4.939569 3.808899 4.812743 3.511257 5.388124 5.766036 5.572915 6.445746 2.772243 3.074875 4.054141 4.466079 2.617073 5.184498 4.397013 5.348247 5.058459 6.160131 6.407474 0.000000 0.1794102 0.1437660 0.0954367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1758.28761694439 -1758.28761694 1 0.7606 1.744604853025e+03 -9.746896365224e+03 3.416069893602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589363178 LenY= 8589083866 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7606 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14543 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 8.27D-14 1.00D-09 XBig12= 3.59D+02 5.34D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 8.27D-14 1.00D-09 XBig12= 2.92D+01 1.17D+00. 144 vectors produced by pass 2 Test12= 8.27D-14 1.00D-09 XBig12= 8.58D-01 2.24D-01. 144 vectors produced by pass 3 Test12= 8.27D-14 1.00D-09 XBig12= 1.60D-02 1.49D-02. 144 vectors produced by pass 4 Test12= 8.27D-14 1.00D-09 XBig12= 1.82D-04 1.21D-03. 144 vectors produced by pass 5 Test12= 8.27D-14 1.00D-09 XBig12= 1.96D-06 1.58D-04. 143 vectors produced by pass 6 Test12= 8.27D-14 1.00D-09 XBig12= 2.04D-08 1.26D-05. 91 vectors produced by pass 7 Test12= 8.27D-14 1.00D-09 XBig12= 1.89D-10 7.88D-07. 17 vectors produced by pass 8 Test12= 8.27D-14 1.00D-09 XBig12= 1.65D-12 7.70D-08. 3 vectors produced by pass 9 Test12= 8.27D-14 1.00D-09 XBig12= 1.89D-14 1.16D-08. 3 vectors produced by pass 10 Test12= 8.27D-14 1.00D-09 XBig12= 3.15D-16 1.77D-09. 1 vectors produced by pass 11 Test12= 8.27D-14 1.00D-09 XBig12= 9.09D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1122 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 410.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.577 56.145 368.652 -26.646 38.605 380.429 361.329 22.872 315.004 -22.982 12.354 313.285 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 C C C C H C H C H H H C C C C H C H C H H H P P O C C C C H C H C H H H C C C C H C H C H H H O 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 0.04811 0.01873 0.00521 -0.00042 -0.00050 -0.00612 -0.00045 0.00799 0.00092 0.00024 -0.00066 0.01537 0.01521 0.01281 -0.01061 -0.00115 -0.01283 -0.00116 0.01801 0.00076 0.00062 -0.00148 0.59032 0.00810 0.03151 0.00141 -0.00024 0.00034 0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00044 0.00031 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00000 0.01038 54.08994 21.05821 5.86075 -0.47598 -2.25548 -6.87980 -1.99824 8.98274 4.11425 1.05671 -2.93620 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