Gaussian 16 GINC-C-3PO STEFANO int2 ES64L-G16RevC.02 23-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p nosymm opt freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) guess=(mix,always) 341.2146609999998 0 2 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.3453,1.302,.3115;1.8789,2.7124,.3456;.5376,3.2289,.8287;1.3793,.7744,-.6622;1.7196,.5992,1.0848;.0196,3.9907,.2126;.4749,3.5627,1.8863;.0033,1.8572,.634;3.0076,3.2115,-.2733;3.8916,2.4996,-.8354;3.1882,4.721,-.329;2.5461,5.6331,.523;4.0695,5.2325,-1.2926;2.7595,7.0071,.3969;1.8889,5.2724,1.3163;4.2817,6.603,-1.4267;4.5868,4.5081,-1.926;3.623,7.5002,-.5825;2.2524,7.6976,1.0764;4.9682,6.9769,-2.1917;3.7888,8.5761,-.681;-1.0896,1.1291,1.6566;-.7391,.8876,3.1007;-2.5495,2.2076,1.5129;-2.9425,2.7811,.2966;-3.2945,2.46,2.6696;-4.0747,3.5919,.2404;-2.3538,2.6009,-.606;-4.4275,3.2715,2.6114;-2.9706,2.0186,3.6151;-4.8184,3.8359,1.397;-4.376,4.0399,-.7094;-5.0051,3.4665,3.5181;-5.705,4.4732,1.3511;-1.4535,-.4355,.8009;-1.5562,-.5224,-.5936;-1.6368,-1.5818,1.5813;-1.8486,-1.7442,-1.1971;-1.395,.3662,-1.2085;-1.9301,-2.8034,.9755;-1.5396,-1.5055,2.6669;-2.0377,-2.8843,-.4131;-1.924,-1.8089,-2.2851;-2.071,-3.6961,1.5895;-2.2651,-3.8415,-.8887; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-12598.inp" -scrdir="/tmp/" chk=int2180_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64gb nproc=16 #p nosymm opt freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) 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=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=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 4/13=-1/1 5/5=2,38=5,53=9/2 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 int2 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 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 -0.0000000 -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 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.5083 1.1079 1.11 1.4877 1.5164 1.3806 1.1083 1.1108 1.4849 1.6644 1.2665 1.5212 1.4037 1.4025 1.3961 1.0915 1.3933 1.0925 1.3957 1.0935 1.397 1.0937 1.0931 1.5055 1.8207 1.82 1.401 1.3988 1.3937 1.0926 1.3948 1.0926 1.3965 1.0925 1.395 1.0926 1.0928 1.401 1.3988 1.3937 1.0926 1.3948 1.0925 1.3965 1.0925 1.395 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.0211 117.193 88.0105 107.4832 113.3192 112.919 90.7309 128.1081 137.9744 118.0608 117.1075 87.8139 107.2407 113.1941 112.4686 92.7844 124.2138 124.0407 124.4927 118.1769 117.2988 124.6313 117.4932 117.8724 120.9816 120.1188 118.8795 121.3713 117.0045 121.6223 120.3733 119.6301 119.9945 120.1135 119.9417 119.9443 119.2711 120.3196 120.4067 120.4398 102.6461 102.6192 110.9396 111.0736 108.1686 122.4047 117.9473 119.648 120.0671 119.9055 120.024 120.1996 119.002 120.7969 120.0586 119.8434 120.0973 119.9593 119.9061 120.1343 120.066 119.9406 119.9928 122.4108 117.9301 119.659 120.0523 119.9248 120.0187 120.1959 119.0418 120.7607 120.0648 119.8395 120.0948 119.9555 119.9052 120.1388 120.0706 119.9269 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 121.3555 -41.2291 -108.7657 88.6496 6.0838 -156.5008 -6.2202 -141.52 -124.9093 99.791 112.5808 -22.719 -121.3284 108.1156 -6.0962 38.0756 -92.4804 153.3078 -10.2383 167.6569 -163.6849 14.2104 6.1878 141.6034 125.9096 -98.6748 -112.3452 23.0704 60.8934 -175.2806 -63.0887 -61.1274 62.6986 174.8905 20.4809 -160.1747 -161.4711 17.8732 -179.4555 2.1937 1.2024 -177.1484 179.115 -1.3728 -1.4953 178.0169 -0.1588 -179.635 178.212 -1.2642 0.7395 -179.5083 -178.7501 1.0021 -0.6311 179.9497 178.8432 -0.576 0.3459 179.7646 -179.4063 0.0124 38.398 -141.6777 168.3243 -11.7515 -69.6181 110.3062 -37.5319 142.6069 -167.522 12.6169 70.5027 -109.3585 179.5343 -1.1358 -0.3887 178.9412 -179.5232 0.9222 0.4032 -179.1513 0.1014 179.8051 -179.2277 0.476 -0.1299 -179.9175 179.4165 -0.3711 0.174 179.9061 -179.5289 0.2032 -0.1599 -179.8918 179.6273 -0.1047 -179.4306 1.3097 0.4283 -178.8314 179.401 -1.0458 -0.4642 179.0891 -0.0952 -179.7547 179.1638 -0.4957 0.1663 179.9144 -179.3791 0.3689 -0.2049 -179.8868 179.4537 -0.2282 0.1695 179.8512 -179.578 0.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 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 16 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00259 0.00559 0.00718 0.00953 0.01297 0.01593 0.01617 0.01705 0.02016 0.02066 0.02098 0.02102 0.02117 0.02122 0.02128 0.02132 0.02135 0.02138 0.02142 0.02143 0.02144 0.02145 0.02146 0.02149 0.02151 0.02154 0.02156 0.02157 0.02158 0.02160 0.02167 0.02181 0.02270 0.02549 0.03875 0.04424 0.06003 0.06344 0.06810 0.07081 0.07669 0.07807 0.08090 0.08349 0.09167 0.09724 0.12689 0.15791 0.15860 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16014 0.16023 0.16026 0.16109 0.16712 0.19262 0.21977 0.21980 0.21992 0.22000 0.22005 0.22018 0.22114 0.22624 0.23325 0.23521 0.23549 0.24166 0.24579 0.24641 0.24810 0.24971 0.25207 0.29159 0.29513 0.31581 0.32509 0.32554 0.32714 0.32819 0.33061 0.33815 0.34275 0.34390 0.34417 0.34465 0.34490 0.34491 0.34511 0.34512 0.34517 0.34519 0.34522 0.34527 0.34535 0.34544 0.34601 0.39215 0.39876 0.41586 0.41895 0.41940 0.41979 0.42048 0.42121 0.45128 0.45745 0.45793 0.45933 0.46013 0.46019 0.46264 0.46399 0.46426 0.46599 0.46603 0.46991 0.48377 0.74817 0.83001 -9.14948391e-10 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 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 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 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2.63919 2.06441 2.06466 2.83956 3.42968 3.42873 2.64811 2.64392 2.63291 2.06470 2.63535 2.06447 2.63907 2.06422 2.63592 2.06439 2.06479 2.64797 2.64337 2.63253 2.06472 2.63562 2.06439 2.63937 2.06428 2.63555 2.06434 2.06480 2.02607 1.98926 1.54008 1.89265 1.99904 2.00130 1.58789 2.24845 2.43722 2.02990 1.99416 1.53839 1.89312 2.00130 1.99092 1.60733 2.14722 2.13904 2.06600 2.11258 2.10425 2.14917 2.05537 2.07853 2.09984 2.10898 2.07410 2.10425 2.07062 2.10832 2.09729 2.08882 2.09707 2.09427 2.09271 2.09620 2.09210 2.09503 2.09605 2.06657 1.78400 1.78252 1.95179 1.95345 1.91018 2.13822 2.05378 2.09118 2.09363 2.09540 2.09413 2.09553 2.08083 2.10681 2.09533 2.09170 2.09616 2.09395 2.09225 2.09698 2.09673 2.09271 2.09374 2.13744 2.05404 2.09170 2.09340 2.09642 2.09334 2.09527 2.08083 2.10708 2.09523 2.09184 2.09611 2.09385 2.09216 2.09717 2.09690 2.09244 2.09385 2.13164 -0.88372 -1.93325 1.33458 0.09682 -2.91854 -0.09808 -2.39778 -2.15766 1.82582 1.92083 -0.37887 -2.13431 1.92159 -0.09702 0.85523 -1.37206 2.89252 -0.03336 3.07956 -2.97931 0.13361 0.09772 2.40328 2.16121 -1.81641 -1.92391 0.38165 1.05192 -3.07855 -1.10176 -1.00448 1.14823 3.12502 0.31170 -2.84589 -2.85919 0.26641 3.13276 0.01653 0.00736 -3.10887 -3.14045 0.00215 -0.01418 3.12842 0.00391 -3.13375 3.12064 -0.01702 0.00969 -3.13384 -3.13293 0.00672 -0.00852 3.13715 3.12913 -0.00838 0.00174 3.13925 -3.13790 -0.00039 0.68611 -2.45933 2.91430 -0.23114 -1.19405 1.94370 -0.74741 2.39673 -2.97556 0.16857 1.13375 -2.00530 3.13120 -0.01871 -0.00647 3.12681 -3.13055 0.01667 0.00730 -3.12866 0.00130 3.13965 -3.13198 0.00637 -0.00297 3.14152 3.13291 -0.00579 0.00305 3.14122 -3.13528 0.00288 -0.00222 -3.14039 3.13647 -0.00169 -3.13417 0.01425 0.00483 -3.12993 3.13399 -0.01268 -0.00514 3.13138 -0.00123 -3.13963 3.13354 -0.00486 0.00184 3.14102 -3.13460 0.00458 -0.00208 -3.14059 3.13631 -0.00219 0.00178 3.14028 -3.13740 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000480 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.241360e-10 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 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4931 1.1034 1.1065 1.4833 1.4986 1.4335 1.1041 1.1067 1.4802 1.6824 1.2357 1.4999 1.4012 1.4018 1.3945 1.0906 1.3914 1.0918 1.3945 1.0923 1.3966 1.0924 1.0926 1.5026 1.8149 1.8144 1.4013 1.3991 1.3933 1.0926 1.3946 1.0925 1.3965 1.0923 1.3949 1.0924 1.0926 1.4012 1.3988 1.3931 1.0926 1.3947 1.0924 1.3967 1.0924 1.3947 1.0924 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.085 113.9768 88.2402 108.4408 114.5364 114.6668 90.9795 128.825 139.6441 116.3033 114.2582 88.1435 108.4681 114.6658 114.0715 92.0928 123.0266 122.5565 118.3731 121.0415 120.5648 123.1391 117.764 119.0907 120.3118 120.8356 118.837 120.5645 118.6383 120.7971 120.166 119.6804 120.1532 119.993 119.9036 120.1034 119.8687 120.0362 120.0947 118.4056 102.2156 102.1316 111.8296 111.9251 109.444 122.5099 117.6736 119.8161 119.9559 120.0574 119.985 120.0652 119.2226 120.7114 120.0532 119.8454 120.1011 119.9746 119.8773 120.1479 120.1336 119.9034 119.9627 122.4672 117.687 119.8456 119.9431 120.1163 119.9395 120.0505 119.2227 120.7262 120.0482 119.8535 120.0981 119.9688 119.8721 120.159 120.1431 119.8877 119.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 122.1326 -50.6359 -110.7685 76.4631 5.5464 -167.222 -5.6184 -137.3794 -123.6237 104.6153 110.057 -21.704 -122.2856 110.1005 -5.5581 49.0035 -78.6105 165.731 -1.9093 176.4495 -170.7013 7.6575 5.5977 137.6959 123.826 -104.0758 -110.2344 21.8637 60.2713 -176.3875 -63.1269 -57.5501 65.7911 179.0517 17.8525 -163.0635 -163.8246 15.2594 179.4939 0.9461 0.4215 -178.1263 -179.9347 0.1228 -0.8124 179.2451 0.2245 -179.5505 178.8011 -0.9739 0.5555 -179.5555 -179.5033 0.3858 -0.4884 179.7457 179.2856 -0.4803 0.0998 179.8656 -179.789 -0.0232 39.315 -140.9058 166.9804 -13.2404 -68.4105 111.3686 -42.8207 137.3263 -170.4851 9.6619 64.9615 -114.8916 179.4042 -1.0721 -0.3704 179.1533 -179.3673 0.9552 0.418 -179.2594 0.0748 179.8887 -179.4492 0.3648 -0.1697 179.996 179.5029 -0.3315 0.1749 179.9786 -179.6386 0.1652 -0.1274 -179.9311 179.7064 -0.0972 -179.5736 0.8174 0.2764 -179.3326 179.563 -0.7279 -0.294 179.4151 -0.0703 -179.8874 179.5394 -0.2777 0.1053 179.9672 -179.5994 0.2626 -0.1192 -179.9425 179.6974 -0.1259 0.1018 179.9249 -179.7598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338215466 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 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.3453,1.302,.3115;1.8789,2.7124,.3456;.5376,3.2289,.8287;1.3793,.7744,-.6622;1.7196,.5992,1.0848;.0196,3.9907,.2126;.4749,3.5627,1.8863;.0033,1.8572,.634;3.0076,3.2115,-.2733;3.8916,2.4996,-.8354;3.1882,4.721,-.329;2.5461,5.6331,.523;4.0695,5.2325,-1.2926;2.7595,7.0071,.3969;1.8889,5.2724,1.3163;4.2817,6.603,-1.4268;4.5868,4.5081,-1.926;3.623,7.5002,-.5825;2.2524,7.6976,1.0764;4.9682,6.9769,-2.1917;3.7888,8.5761,-.681;-1.0896,1.1291,1.6566;-.7391,.8876,3.1007;-2.5495,2.2076,1.5129;-2.9425,2.7811,.2966;-3.2945,2.46,2.6696;-4.0747,3.5919,.2404;-2.3538,2.6009,-.606;-4.4275,3.2715,2.6114;-2.9706,2.0186,3.6152;-4.8184,3.8359,1.397;-4.376,4.0399,-.7094;-5.0051,3.4665,3.5181;-5.705,4.4732,1.3511;-1.4535,-.4355,.8009;-1.5562,-.5224,-.5936;-1.6368,-1.5818,1.5813;-1.8486,-1.7442,-1.1971;-1.395,.3662,-1.2085;-1.9301,-2.8034,.9755;-1.5396,-1.5055,2.6668;-2.0377,-2.8842,-.4131;-1.924,-1.8089,-2.2851;-2.071,-3.6961,1.5895;-2.2651,-3.8415,-.8887; 0.000000 1.508330 0.000000 2.152407 1.516391 0.000000 1.107942 2.240771 2.992621 0.000000 1.110017 2.244425 2.894489 1.788469 0.000000 2.999376 2.260289 1.108295 3.599764 3.892697 0.000000 2.889374 2.251274 1.110766 3.884240 3.312719 1.786577 0.000000 1.487722 2.081482 1.484894 2.178492 2.175237 2.174750 2.167813 0.000000 2.598354 1.380608 2.704788 2.956761 3.213673 3.125948 3.346928 3.418098 0.000000 3.038587 2.343225 3.814509 3.052577 3.466445 4.279473 4.495727 4.206025 1.266549 0.000000 3.936475 2.490728 3.254616 4.354189 4.598345 3.296497 3.689341 4.390027 1.521248 2.384463 0.000000 4.499496 3.001253 3.147719 5.135543 5.132199 3.029435 3.230365 4.553685 2.590641 3.670783 1.403658 0.000000 5.044136 3.719340 4.581421 5.244983 5.713318 4.495547 5.080884 5.624850 2.500219 2.776587 1.402503 2.403739 0.000000 5.878395 4.384384 4.404380 6.470983 6.528103 4.079246 4.393394 5.845911 3.862284 4.808080 2.436608 1.396147 2.778466 0.000000 4.131467 2.737884 2.497913 4.940240 4.681987 2.520952 2.290702 3.960356 2.832935 4.040892 2.167763 1.091493 3.400485 2.147688 0.000000 6.304328 4.904241 5.521819 6.556042 6.994167 5.260930 5.891671 6.713740 3.802117 4.164126 2.437813 2.784708 1.393320 2.409568 3.875626 0.000000 5.078657 3.964522 5.061767 5.081966 5.706631 5.069620 5.686444 5.881307 2.628026 2.388905 2.133539 3.380548 1.092490 3.870407 4.286677 2.175108 0.000000 6.663640 5.179376 5.454824 7.090604 7.350256 5.092458 5.613298 6.813592 4.343593 5.014150 2.824390 2.422311 2.417855 1.395660 3.402275 1.396982 3.418561 0.000000 6.504746 5.052342 4.792861 7.191391 7.118392 4.412846 4.573073 6.274128 4.745218 5.775906 3.422161 2.157429 3.871837 1.093485 2.464019 3.403242 4.963583 2.160892 0.000000 7.183002 5.845298 6.542265 7.327409 7.871724 6.259962 6.962543 7.671135 4.658566 4.800485 3.424517 3.878418 2.158433 3.402978 4.969285 1.093735 2.512149 2.161752 4.309983 0.000000 7.737486 6.251816 6.437619 8.165389 8.428018 6.002670 6.535116 7.823266 5.436515 6.079365 3.917514 3.413970 3.410697 2.164057 4.302752 2.166172 4.328502 1.093126 2.494168 2.496202 0.000000 2.787150 3.610793 2.782471 3.405570 2.915413 3.391751 2.902202 1.664411 4.984807 5.735912 5.928228 5.898290 7.221678 7.138180 5.114089 8.265698 7.514966 8.234825 7.392622 9.257607 9.204429 0.000000 3.506635 4.216028 3.503359 4.319684 3.192548 4.306524 3.178820 2.752456 5.551820 6.287683 6.471611 6.321211 7.829627 7.549830 5.414533 8.852854 8.169574 8.736152 7.708673 9.882472 9.691109 1.505544 0.000000 4.175336 4.607475 3.322867 4.713860 4.582123 3.386837 3.335092 2.722530 5.922875 6.862059 6.529283 6.219320 7.799576 7.243419 5.397319 8.638708 8.249022 8.396548 7.306816 9.642989 9.249123 1.820719 2.746084 0.000000 4.535791 4.822162 3.548877 4.860434 5.207447 3.200601 3.849202 3.105655 5.992820 6.932916 6.460642 6.189494 7.596275 7.098015 5.530635 8.352574 8.038228 8.133090 7.194903 9.293833 8.935761 2.830510 4.037732 1.401002 0.000000 5.331970 5.677105 4.320310 5.982171 5.578141 4.400393 4.004737 3.922078 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AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.1958,1.3853,.0612;1.7047,2.7887,.0858;.383,3.2864,.5872;1.2391,.8705,-.9138;1.653,.7278,.8248;-.1189,4.0505,-.032;.3982,3.6396,1.6359;-.1431,1.9129,.4202;2.9513,3.3014,-.4022;3.7621,2.507,-.8905;3.2541,4.7698,-.3581;2.5553,5.6719,.4551;4.301,5.245,-1.1599;2.8934,7.0247,.4577;1.7561,5.3282,1.1128;4.6327,6.5963,-1.163;4.8487,4.5336,-1.7813;3.9277,7.49,-.3538;2.3467,7.7177,1.1011;5.4458,6.9561,-1.7976;4.1881,8.5511,-.3532;-1.1418,1.1813,1.5595;-.6394,1.0472,2.9693;-2.6388,2.2035,1.4709;-3.1439,2.6959,.2601;-3.2991,2.494,2.6696;-4.3051,3.4659,.2524;-2.6237,2.483,-.6769;-4.4616,3.2643,2.658;-2.8901,2.1154,3.6092;-4.9647,3.7485,1.4505;-4.6962,3.8503,-.6922;-4.9748,3.4892,3.5958;-5.8749,4.3529,1.4417;-1.4675,-.4339,.7998;-1.7546,-.5796,-.5639;-1.4279,-1.5612,1.6272;-2.0053,-1.8447,-1.0905;-1.776,.2966,-1.2163;-1.6797,-2.8262,1.0965;-1.1935,-1.4369,2.6869;-1.9691,-2.9674,-.2604;-2.2272,-1.9568,-2.1542;-1.6475,-3.7045,1.7452;-2.1652,-3.9586,-.6764; 0.000000 1.493051 0.000000 2.133444 1.498627 0.000000 1.103357 2.212534 2.970202 0.000000 1.106493 2.190024 2.866353 1.792790 0.000000 2.973311 2.220678 1.104121 3.568457 3.861888 0.000000 2.863153 2.198511 1.106691 3.856860 3.272783 1.793879 0.000000 1.483272 2.072023 1.480246 2.185576 2.189595 2.185026 2.179964 0.000000 2.639690 1.433534 2.752294 3.016991 3.132828 3.181841 3.284231 3.489939 0.000000 2.958031 2.294698 3.769543 3.007329 3.249024 4.264005 4.356731 4.161969 1.235718 0.000000 3.983338 2.553859 3.367035 4.424114 4.505570 3.464199 3.661812 4.506480 1.499896 2.379431 0.000000 4.514237 3.028624 3.229056 5.163243 5.039340 3.165042 3.190166 4.627364 2.551667 3.644682 1.401226 0.000000 5.102065 3.785010 4.715883 5.345261 5.599677 4.715405 5.062188 5.774982 2.484657 2.803501 1.401781 2.416279 0.000000 5.902746 4.415327 4.504902 6.518551 6.428447 4.261459 4.367292 5.945814 3.821745 4.793947 2.424931 1.394459 2.786649 0.000000 4.119064 2.739798 2.516098 4.923947 4.610630 2.541398 2.229092 3.968759 2.798536 3.999607 2.172402 1.090565 3.413081 2.144953 0.000000 6.361256 4.962906 5.663769 6.660541 6.875269 5.507974 5.874197 6.873799 3.776540 4.189822 2.425844 2.790778 1.391426 2.415564 3.880977 0.000000 5.162376 4.051581 5.206454 5.215323 5.611421 5.288674 5.681753 6.052500 2.649562 2.466012 2.150332 3.399508 1.091763 3.878291 4.309409 2.164158 0.000000 6.700989 5.218932 5.578592 7.166555 7.231257 5.320610 5.589411 6.948009 4.301178 5.014570 2.802420 2.417329 2.414417 1.394501 3.397065 1.396600 3.409699 0.000000 6.519602 5.073224 4.874071 7.222859 7.029673 4.561958 4.551185 6.352808 4.704124 5.755078 3.412126 2.155460 3.878890 1.092285 2.461379 3.407203 4.970486 2.160547 0.000000 7.249286 5.908529 6.692255 7.450633 7.749486 6.521228 6.947391 7.847885 4.639696 4.842759 3.414119 3.883215 2.155250 3.406701 4.973396 1.092439 2.495060 2.162032 4.311245 0.000000 7.776546 6.290092 6.563567 8.246320 8.307756 6.237724 6.514799 7.963889 5.393639 6.082858 3.894988 3.407272 3.404970 2.159538 4.295451 2.162048 4.314570 1.092570 2.490067 2.492374 0.000000 2.784033 3.585800 2.775242 3.447068 2.925120 3.436802 2.901867 1.682417 5.009630 5.639887 5.989814 5.920598 7.316661 7.186301 5.078824 8.371315 7.634420 8.316281 7.423232 9.381666 9.294127 0.000000 3.455363 4.103961 3.425535 4.317225 3.155382 4.277720 3.094452 2.737455 5.416839 6.033499 6.331563 6.157549 7.686411 7.383822 5.245270 8.698518 8.052492 8.568086 7.543421 9.729839 9.521228 1.502629 0.000000 4.166641 4.596371 3.329387 4.743578 4.584195 3.466961 3.363496 2.723343 5.996888 6.829343 6.682561 6.327702 8.020797 7.407857 5.404355 8.894277 8.489279 8.625278 7.442999 9.931341 9.498748 1.814913 2.753173 0.000000 4.537699 4.852629 3.590945 4.890908 5.215655 3.327313 3.915397 3.105402 6.160898 7.003783 6.754073 6.432388 7.996371 7.431532 5.627293 8.815542 8.451379 8.565535 7.488188 9.806511 9.403121 2.826897 4.041166 1.401319 0.000000 5.313931 5.639247 4.303788 6.006022 5.571993 4.453666 4.006431 3.918908 7.011111 7.907979 7.569042 7.019745 8.944050 7.985472 6.000960 9.717563 9.505625 9.291277 7.849987 10.786136 10.093793 2.758625 3.042601 1.399101 2.422985 0.000000 5.884330 6.050072 4.703418 6.231696 6.582068 4.236339 4.905611 4.445406 7.287655 8.203976 7.695022 7.209146 8.900845 8.032794 6.398894 9.575273 9.437514 9.183647 7.940031 10.557670 9.917682 4.115153 5.164181 2.419653 1.393273 2.792704 0.000000 4.042140 4.405730 3.359127 4.192610 4.860700 3.024427 3.977291 2.771666 5.641452 6.389482 6.315043 6.186504 7.470925 7.235596 5.520972 8.355311 7.826987 8.252039 7.434291 9.294254 9.128435 2.981981 4.392488 2.165912 1.092591 3.413993 2.157905 0.000000 6.502371 6.698193 5.268714 7.140462 6.869038 5.168510 4.980362 5.048096 8.019821 8.988638 8.419940 7.738627 9.761377 8.548660 6.731088 10.411952 10.392302 9.864515 8.283147 11.473451 10.575276 4.070283 4.429673 2.420183 2.794547 1.394568 2.419054 3.887101 0.000000 5.460411 5.829197 4.606196 6.249596 5.506232 4.968126 4.126770 4.213825 7.184681 8.040694 7.780456 7.228316 9.178853 8.214773 6.175844 9.972163 9.736174 9.543250 8.068452 11.052303 10.354701 2.851415 2.572195 2.154853 3.408549 1.092470 3.885082 4.310056 2.166675 0.000000 6.742946 6.874915 5.436630 7.236035 7.301433 5.076498 5.367262 5.261047 8.142189 9.120270 8.477168 7.825628 9.742077 8.571455 6.912204 10.346491 10.361611 9.814745 8.326672 11.367427 10.492510 4.606270 5.320954 2.792397 2.416696 2.415412 1.396538 3.406956 1.394867 3.410461 0.000000 6.431207 6.534827 5.268142 6.645051 7.236331 4.629021 5.605169 5.071674 7.672643 8.566642 8.010261 7.564315 9.116722 8.306748 6.861080 9.736022 9.631082 9.366639 8.232590 10.664391 10.057033 4.982819 6.141863 3.409420 2.156204 3.885033 1.092337 2.482943 3.409172 4.977395 2.161867 0.000000 7.415961 7.578004 6.148089 8.112121 7.696252 6.087326 5.721316 5.992824 8.879302 9.870437 9.218849 8.445700 10.570761 9.179148 7.406209 11.162588 11.247393 10.529003 8.815215 12.235099 11.188235 4.915823 5.015158 3.409589 3.886969 2.157782 3.409841 4.979513 1.092426 2.496712 2.160937 4.312198 0.000000 7.791554 7.857209 6.405419 8.263482 8.378091 5.949379 6.316578 6.312736 9.077858 10.085604 9.314061 8.589615 10.541101 9.219069 7.700107 11.055621 11.198911 10.447808 8.890064 12.059417 11.050417 5.698792 6.377492 3.885038 3.405940 3.405580 2.160010 4.307575 2.159142 4.314373 1.092642 2.489102 2.489227 0.000000 3.308803 4.577972 4.160565 3.458854 3.329805 4.756111 4.557790 2.721331 5.909567 6.233374 7.121246 7.319995 8.328663 8.646738 6.609978 9.512555 8.439919 9.655444 9.004860 10.447645 10.679235 1.814405 2.754267 2.962827 3.591330 3.927371 4.853894 3.467863 5.108290 4.051638 5.490635 5.568305 5.959027 6.538484 0.000000 3.599526 4.871797 4.565111 3.344811 3.905073 4.939246 5.222584 3.126988 6.101939 6.329934 7.331095 7.661243 8.423302 8.970708 7.073809 9.625481 8.439802 9.871749 9.404142 10.495497 10.896332 2.825810 4.046456 3.559182 3.652111 4.721090 4.851520 3.185524 5.699480 5.095838 5.752842 5.319184 6.650422 6.732702 1.401248 0.000000 4.244685 5.577632 5.278218 4.413866 3.921078 5.996392 5.512035 3.895681 6.851263 7.058650 8.120480 8.340019 9.322659 9.682901 7.606957 10.538469 9.389278 10.701862 10.030996 11.468246 11.735370 2.758130 3.037481 3.957698 4.789182 4.586183 5.953103 4.805605 5.792344 4.425374 6.382263 6.733940 6.477861 7.401837 1.398813 2.423036 0.000000 4.691109 6.051153 5.903120 4.234411 4.865098 6.279524 6.579337 4.457555 7.178023 7.227773 8.482274 8.926772 9.488887 10.249949 8.393673 10.738673 9.388160 11.085154 10.732315 11.553116 12.123334 4.113968 5.168223 4.832174 4.872119 5.885345 5.940960 4.391201 6.796060 6.209085 6.819015 6.311358 7.696099 7.732835 2.419263 1.393074 2.792739 0.000000 3.413027 4.474483 4.105170 3.084104 4.013692 4.270839 4.902813 2.820795 5.660230 5.971788 6.785790 7.102604 7.837068 8.359006 6.573984 8.986635 7.883982 9.220672 8.799950 9.840803 10.220168 2.981615 4.401655 3.406126 3.131704 4.716922 4.312543 2.406246 5.570473 5.275899 5.403305 4.629423 6.601644 6.349830 2.166487 1.092603 3.414349 2.157250 0.000000 5.203539 6.633446 6.471290 5.121185 4.879699 7.141287 6.812836 5.027650 7.825571 7.874307 9.173674 9.516479 10.295864 10.879417 8.848681 11.564378 10.250275 11.830894 11.286480 12.443578 12.883144 4.069783 4.426289 5.133936 5.773778 5.779413 6.869848 5.676546 6.875356 5.674307 7.358179 7.541509 7.549026 8.322140 2.419878 2.794602 1.394710 2.419139 3.887180 0.000000 4.535209 5.746431 5.404100 4.920061 4.031920 6.217646 5.423066 4.178829 7.012425 7.274001 8.220474 8.340848 9.467671 9.657767 7.546236 10.644224 9.597931 10.731415 9.942591 11.603247 11.745871 2.851084 2.560762 4.101258 5.174355 4.459437 6.296520 5.359704 5.725638 4.043309 6.529911 7.186287 6.276253 7.549086 2.154562 3.408488 1.092429 3.885083 4.310396 2.166925 0.000000 5.391338 6.837410 6.735090 5.044782 5.286985 7.261329 7.270032 5.255044 7.970507 7.950709 9.335726 9.778564 10.371514 11.135688 9.196807 11.656064 10.249944 12.005822 11.603969 12.482858 13.061285 4.605272 5.321321 5.494045 5.807271 6.338936 6.863493 5.505377 7.318757 6.454303 7.550167 7.355644 8.098961 8.469969 2.791864 2.416600 2.415297 1.396697 3.406615 1.394673 3.410403 0.000000 5.272042 6.557217 6.466767 4.641965 5.580052 6.710888 7.250992 5.093684 7.585149 7.575892 8.860976 9.374291 9.770982 10.663499 8.922512 11.008896 9.608978 11.417809 11.185387 11.766166 12.442488 4.981676 6.147764 5.533399 5.321318 6.650430 6.286096 4.695892 7.443746 7.087962 7.282740 6.477353 8.382759 8.127050 3.409172 2.156137 3.885101 1.092368 2.482142 3.409206 4.977433 2.162003 0.000000 6.068481 7.493534 7.371373 6.027765 5.602323 8.101569 7.624519 5.964425 8.651215 8.648369 10.013140 10.355912 11.131899 11.721553 9.673435 12.409905 11.068132 12.680954 12.117573 13.285951 13.735301 4.915411 5.009315 5.996893 6.738717 6.481116 7.791408 6.716020 7.570793 6.236232 8.163261 8.503627 8.139155 9.104168 3.409247 3.887002 2.157835 3.409975 4.979573 1.092403 2.496977 2.160861 4.312280 0.000000 6.355930 7.815602 7.783323 5.913264 6.228536 8.291462 8.345692 6.306049 8.886040 8.774027 10.278850 10.784712 11.258460 12.145359 10.238328 12.564026 11.069497 12.973008 12.643289 13.353536 14.034328 5.697806 6.377845 6.542667 6.790953 7.356512 7.782341 6.457894 8.280191 7.468984 8.471155 8.208872 9.034120 9.345032 3.884508 3.405730 3.405558 2.159988 4.306958 2.159036 4.314481 1.092645 2.488968 2.489308 0.000000 0.2893590 0.1069210 0.0863239 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= 482 482 482 482 482 MxSgAt= 45 MxSgA2= 45. 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= 479 477 479 479 479 MxSgAt= 45 MxSgA2= 45. 1 0.7699 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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03349 0.14508 -0.03351 0.01304 0.01672 0.01328 0.01687 0.00582 -0.05283 0.12123 -0.00138 0.00058 -0.00195 0.00013 0.00015 0.00005 0.00008 0.00009 0.00000 -0.00003 -0.00000 -0.00333 -0.00008 0.00030 -0.00008 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00032 -0.00008 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -37.65214 163.09265 -37.66837 58.30262 74.74702 59.37734 75.42727 1.88118 -59.39615 -73.48695 -1.54974 0.65209 -2.18998 0.14532 0.68320 0.05118 0.37296 0.10669 0.00589 -0.13904 -0.01743 -6.02902 0.04820 0.33358 -0.09010 -0.01675 0.01155 0.07689 0.01559 -0.00488 -0.00924 -0.00829 0.00147 -0.00021 0.36235 -0.08542 -0.01333 0.00996 0.08366 0.01405 -0.00596 -0.00712 -0.00819 0.00221 -0.00084 -13.43522 58.19551 -13.44101 20.80382 26.67159 21.18731 26.91433 0.67125 -21.19402 -26.22197 -0.55299 0.23268 -0.78144 0.05186 0.24378 0.01826 0.13308 0.03807 0.00210 -0.04961 -0.00622 -2.15130 0.01720 0.11903 -0.03215 -0.00598 0.00412 0.02744 0.00556 -0.00174 -0.00330 -0.00296 0.00052 -0.00007 0.12930 -0.03048 -0.00476 0.00355 0.02985 0.00501 -0.00213 -0.00254 -0.00292 0.00079 -0.00030 -12.55940 54.40185 -12.56482 19.44766 24.93292 19.80615 25.15983 0.62749 -19.81242 -24.51261 -0.51694 0.21751 -0.73050 0.04848 0.22789 0.01707 0.12441 0.03559 0.00197 -0.04638 -0.00582 -2.01106 0.01608 0.11127 -0.03006 -0.00559 0.00385 0.02565 0.00520 -0.00163 -0.00308 -0.00276 0.00049 -0.00007 0.12087 -0.02849 -0.00445 0.00332 0.02791 0.00468 -0.00199 -0.00238 -0.00273 0.00074 -0.00028 1 2 3 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0.8645 0.2604 0.4144 -0.0672 0.9076 -0.4058 -0.3912 0.797 -54.457 -52.49 106.947 -19.432 -18.73 38.161 -18.165 -17.509 35.674 2 C 13 0.681 0.6949 -0.2308 -0.541 0.6899 0.481 0.4935 -0.2027 0.8458 -0.0154 0.0046 0.0108 -2.068 0.622 1.446 -0.738 0.222 0.516 -0.69 0.208 0.482 3 C 13 0.491 -0.4852 0.7235 0.8289 0.0047 -0.5594 0.268 0.8744 0.4045 -0.0073 -0.0038 0.0111 -3.888 -2.044 5.931 -1.387 -0.729 2.116 -1.297 -0.682 1.979 4 H 1 -0.2621 0.3686 0.8919 0.9584 -0.0085 0.2852 0.1127 0.9296 -0.351 -0.0067 -0.0059 0.0126 -3.584 -3.146 6.73 -1.279 -1.122 2.401 -1.196 -1.049 2.245 5 H 1 0.3431 0.4986 0.7961 0.5026 0.6186 -0.604 0.7936 -0.6073 0.0384 -0.0065 -0.0052 0.0116 -3.457 -2.753 6.21 -1.233 -0.982 2.216 -1.153 -0.918 2.071 6 H 1 0.2028 0.9183 -0.3399 0.752 0.0763 0.6547 -0.6272 0.3884 0.6751 -0.0071 -0.0058 0.013 -3.812 -3.101 6.913 -1.36 -1.107 2.467 -1.272 -1.034 2.306 7 H 1 -0.3665 0.9166 0.1596 0.0028 -0.1705 0.9854 0.9304 0.3615 0.0599 -0.0123 -0.0107 0.023 -0.473 -0.413 0.886 -0.169 -0.147 0.316 -0.158 -0.138 0.296 8 N 14 0.3621 -0.1788 0.9148 0.138 0.9809 0.1371 0.9219 -0.0766 -0.3799 -0.0835 0.0155 0.068 -11.199 2.074 9.126 -3.996 0.74 3.256 -3.736 0.692 3.044 9 C 13 0.1856 0.9783 -0.0926 0.8218 -0.2062 -0.5311 0.5387 -0.0225 0.8422 -0.6637 -0.6554 1.3192 48.028 47.427 -95.454 17.137 16.923 -34.06 16.02 15.82 -31.84 10 O 17 -0.5999 0.456 0.6574 0.5728 -0.329 0.7508 0.5586 0.827 -0.0638 -0.0055 -0.001 0.0065 -0.734 -0.139 0.874 -0.262 -0.05 0.312 -0.245 -0.046 0.291 11 C 13 0.974 -0.0047 -0.2264 0.2253 0.1204 0.9668 -0.0227 0.9927 -0.1183 -0.005 -0.0022 0.0073 -0.676 -0.3 0.976 -0.241 -0.107 0.348 -0.225 -0.1 0.325 12 C 13 0.4385 0.2791 0.8543 0.8951 -0.2209 -0.3873 0.0806 0.9345 -0.3467 -0.007 6.0E-4 0.0064 -0.939 0.083 0.856 -0.335 0.03 0.305 -0.313 0.028 0.286 13 C 13 0.6758 -0.1306 0.7254 0.7223 -0.0786 -0.6871 0.1467 0.9883 0.0413 -0.002 -0.0012 0.0032 -0.266 -0.164 0.43 -0.095 -0.059 0.153 -0.089 -0.055 0.143 14 C 13 0.3477 -0.2736 0.8968 0.9361 0.1559 -0.3153 -0.0535 0.9491 0.3103 -0.0051 -0.0038 0.0088 -2.699 -2.011 4.71 -0.963 -0.718 1.681 -0.9 -0.671 1.571 15 H 1 -0.4483 0.4267 0.7855 0.8213 -0.1502 0.5503 0.3528 0.8918 -0.2831 -0.0016 -0.0 0.0016 -0.212 -0.002 0.214 -0.076 -0.001 0.077 -0.071 -0.001 0.072 16 C 13 0.8856 -0.4635 0.0294 0.1944 0.4274 0.8829 0.4218 0.7762 -0.4686 -0.0042 -0.0035 0.0077 -2.264 -1.851 4.115 -0.808 -0.661 1.468 -0.755 -0.618 1.373 17 H 1 0.7274 -0.3151 -0.6096 0.3934 -0.5364 0.7467 0.5623 0.7829 0.2662 -0.0015 -5.0E-4 0.002 -0.2 -0.07 0.27 -0.071 -0.025 0.096 -0.067 -0.023 0.09 18 C 13 0.4955 -0.1463 0.8562 0.8684 0.0634 -0.4918 0.0177 0.9872 0.1585 -0.001 -9.0E-4 0.0019 -0.526 -0.476 1.002 -0.188 -0.17 0.358 -0.175 -0.159 0.334 19 H 1 0.6535 0.0471 0.7554 0.6337 -0.5799 -0.512 0.414 0.8133 -0.4088 -8.0E-4 -7.0E-4 0.0015 -0.438 -0.363 0.802 -0.156 -0.13 0.286 -0.146 -0.121 0.267 20 H 1 0.1087 0.0918 0.9898 0.9812 -0.1694 -0.092 0.1592 0.9813 -0.1085 -6.0E-4 -6.0E-4 0.0012 -0.326 -0.304 0.63 -0.116 -0.109 0.225 -0.109 -0.102 0.21 21 H 1 -0.2156 0.9184 0.3316 0.7182 -0.0809 0.6911 0.6616 0.3872 -0.6422 -0.0011 -9.0E-4 0.002 -0.239 -0.2 0.439 -0.085 -0.071 0.157 -0.08 -0.067 0.146 22 P 31 0.2529 -0.2067 0.9451 -0.3534 0.8897 0.2891 0.9006 0.4071 -0.152 -0.0036 -0.002 0.0056 0.26 0.143 -0.402 0.093 0.051 -0.144 0.087 0.048 -0.134 23 O 17 0.2142 0.1637 0.963 -0.1019 0.9842 -0.1446 0.9715 0.0672 -0.2275 -0.0012 -0.001 0.0023 -0.168 -0.136 0.303 -0.06 -0.048 0.108 -0.056 -0.045 0.101 24 C 13 0.0062 0.8933 0.4494 0.0218 -0.4494 0.8931 0.9997 0.0042 -0.0223 -0.0011 -9.0E-4 0.0021 -0.152 -0.127 0.28 -0.054 -0.045 0.1 -0.051 -0.043 0.093 25 C 13 -0.3202 0.6875 -0.6518 0.2465 0.7247 0.6434 0.9147 0.0454 -0.4015 -7.0E-4 -5.0E-4 0.0012 -0.096 -0.066 0.162 -0.034 -0.024 0.058 -0.032 -0.022 0.054 26 C 13 -0.0342 -0.2412 0.9699 0.0576 0.9684 0.2428 0.9978 -0.0642 0.0192 -6.0E-4 -5.0E-4 0.0011 -0.085 -0.06 0.145 -0.03 -0.022 0.052 -0.028 -0.02 0.048 27 C 13 -0.1393 -0.4757 0.8685 -0.1492 0.8771 0.4565 0.979 0.066 0.1931 -0.0014 -0.0013 0.0027 -0.758 -0.689 1.447 -0.27 -0.246 0.516 -0.253 -0.23 0.483 28 H 1 0.2418 -0.5425 0.8045 0.1809 0.8398 0.5119 0.9533 -0.0218 -0.3012 -5.0E-4 -4.0E-4 8.0E-4 -0.061 -0.052 0.113 -0.022 -0.018 0.04 -0.02 -0.017 0.038 29 C 13 0.4789 0.3094 0.8215 -0.2708 0.9423 -0.197 0.835 0.1282 -0.5351 -6.0E-4 -6.0E-4 0.0012 -0.321 -0.312 0.632 -0.114 -0.111 0.226 -0.107 -0.104 0.211 30 H 1 0.2094 0.8641 0.4577 0.0669 -0.4796 0.8749 0.9755 -0.1526 -0.1582 -4.0E-4 -4.0E-4 8.0E-4 -0.052 -0.051 0.103 -0.018 -0.018 0.037 -0.017 -0.017 0.034 31 C 13 0.1934 0.9806 -0.0307 -0.1435 0.0593 0.9879 0.9706 -0.1866 0.1522 -5.0E-4 -4.0E-4 9.0E-4 -0.249 -0.239 0.488 -0.089 -0.085 0.174 -0.083 -0.08 0.163 32 H 1 -0.1735 0.8086 -0.5622 0.3868 0.5809 0.7161 0.9057 -0.0932 -0.4136 -3.0E-4 -3.0E-4 6.0E-4 -0.157 -0.153 0.31 -0.056 -0.055 0.11 -0.052 -0.051 0.103 33 H 1 0.1901 0.9647 -0.1824 0.1698 0.1507 0.9739 0.967 -0.2161 -0.1351 -3.0E-4 -3.0E-4 5.0E-4 -0.142 -0.14 0.282 -0.051 -0.05 0.101 -0.047 -0.047 0.094 34 H 1 0.4392 -0.3935 0.8076 -0.5148 0.6265 0.5853 0.7362 0.6728 -0.0726 -0.0013 -0.001 0.0023 -0.174 -0.133 0.308 -0.062 -0.048 0.11 -0.058 -0.044 0.103 35 C 13 -0.6158 0.7682 -0.1751 -0.2172 0.0481 0.9749 0.7574 0.6384 0.1373 -0.0012 -0.001 0.0022 -0.157 -0.132 0.29 -0.056 -0.047 0.103 -0.052 -0.044 0.097 36 C 13 -0.0549 0.3492 0.9354 0.7515 -0.6024 0.2691 0.6575 0.7177 -0.2294 -7.0E-4 -5.0E-4 0.0012 -0.098 -0.066 0.165 -0.035 -0.024 0.059 -0.033 -0.022 0.055 37 C 13 0.0313 -0.3254 0.9451 0.6943 -0.6731 -0.2547 0.719 0.6641 0.2049 -7.0E-4 -5.0E-4 0.0012 -0.09 -0.065 0.154 -0.032 -0.023 0.055 -0.03 -0.022 0.051 38 C 13 -0.0215 -0.496 0.868 -0.5719 0.7182 0.3963 0.82 0.4879 0.2991 -0.0015 -0.0013 0.0028 -0.793 -0.717 1.509 -0.283 -0.256 0.539 -0.264 -0.239 0.503 39 H 1 0.0073 0.1302 0.9915 0.7575 -0.648 0.0796 0.6528 0.7504 -0.1034 -5.0E-4 -4.0E-4 9.0E-4 -0.063 -0.055 0.118 -0.022 -0.02 0.042 -0.021 -0.018 0.039 40 C 13 0.6562 -0.1766 0.7336 -0.4244 0.7175 0.5523 0.6239 0.6738 -0.3959 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.314 0.643 -0.117 -0.112 0.229 -0.109 -0.105 0.214 41 H 1 0.3584 -0.3736 0.8556 0.6966 -0.5031 -0.5115 0.6216 0.7793 0.08 -4.0E-4 -4.0E-4 8.0E-4 -0.056 -0.052 0.108 -0.02 -0.019 0.038 -0.019 -0.017 0.036 42 C 13 -0.4985 0.7398 -0.452 -0.5747 0.1084 0.8112 0.6491 0.6641 0.3711 -5.0E-4 -5.0E-4 0.001 -0.265 -0.255 0.52 -0.095 -0.091 0.186 -0.088 -0.085 0.173 43 H 1 0.2019 0.0804 0.9761 0.8057 -0.5803 -0.1189 0.5569 0.8104 -0.1819 -3.0E-4 -3.0E-4 6.0E-4 -0.163 -0.159 0.322 -0.058 -0.057 0.115 -0.054 -0.053 0.107 44 H 1 -1.58777358e+00 1.02719849e+00 -1.04586622e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.007737172 -0.000006984 0.003006550 -0.034022967 -0.030469232 0.009965303 -0.003652905 -0.006402814 0.000073825 0.002666032 0.004050393 0.001666322 0.003193177 0.004803849 -0.001244468 0.005815801 -0.001025498 -0.000584554 0.005776157 -0.000158963 -0.002888065 0.008556662 0.004388677 -0.004249979 0.057231358 0.026424754 -0.027625157 -0.033199801 0.008345997 0.019750812 0.001932238 0.001282810 -0.001008171 -0.001579118 -0.003611240 0.000959388 0.000405996 -0.002996078 -0.000479171 0.000352218 0.000003349 0.000398857 -0.000317063 0.001165527 0.000272217 0.000606965 -0.000462807 -0.000459113 0.000605636 0.002400458 -0.001610293 -0.000676426 -0.002691854 0.000521652 0.000188364 -0.000783710 -0.000289267 -0.000401317 -0.000665448 0.000457227 -0.000172888 -0.000515019 -0.000064680 -0.012008524 -0.007199432 0.008246921 0.002261149 0.001901428 -0.003255213 0.001713884 0.001150745 -0.000889923 0.000090015 0.000145476 -0.000178108 0.000567046 -0.000413885 0.000675015 0.000133150 -0.000021050 -0.000201582 -0.000227278 -0.000091363 -0.000335197 0.000064580 -0.000145518 -0.000156565 -0.000205096 0.000092200 0.000072670 0.000158035 -0.000089316 0.000033154 -0.000006580 -0.000082092 0.000063447 0.000121975 -0.000084493 -0.000075907 0.000083186 -0.000078256 0.000008381 0.001841936 0.000852313 -0.001007566 -0.000002801 0.000053629 -0.000170300 0.000185168 0.000278772 0.000854210 0.000079156 0.000218478 -0.000144731 -0.000288705 0.000011571 -0.000279046 -0.000049893 0.000211077 -0.000049537 -0.000065631 -0.000223317 0.000001613 0.000047390 0.000131717 0.000108904 -0.000060447 0.000023950 0.000094101 -0.000006590 0.000172122 -0.000018420 0.000003929 0.000109077 0.000034445 0.057231358 0.008257693 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.7664 0.7651 0.7648 0.7650 0.7651 0.7651 0.7651 0.7652 0.7652 0.7652 0.7652 0.7652 0.7651 0.7651 open 1 1 1 -1394.74282432553 -1394.90347174933 -0.160647423802 -1395.07571900616 -0.172247256821 -1395.10624384148 -0.030524835320 -1395.11378688495 -0.007543043470 -1395.11707349560 -0.003286610650 -1395.11856403027 -0.001490534672 -1395.11940236942 -0.000838339154 -1395.11968955935 -0.000287189926 -1395.11979542891 -0.000105869558 -1395.11982588663 -0.000030457728 -1395.11983238682 -0.000006500189 -1395.11983285061 -0.000000463785 -1395.11983292397 -0.000000073366 -1395.11983293497 -0.000000010995 -1395.11983293865 -0.000000003678 -1395.11983294070 -0.000000002050 -1395.11983294170 -0.000000001002 -1395.11983294207 -0.000000000373 -1395.11983294215 -0.000000000081 -1395.11983294217 -0.000000000018 -1395.11983294 21 0.7652 1.382873244686e+03 -7.841693121432e+03 2.771322493770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7652 (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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03475 0.15048 -0.03448 0.01465 0.01764 0.01492 0.01832 0.00256 -0.04899 0.09943 -0.00276 0.00062 -0.00120 -0.00018 0.00008 -0.00019 0.00002 0.00037 0.00001 -0.00002 -0.00003 -0.00331 0.00009 0.00018 -0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00019 -0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -39.06563 169.16338 -38.76696 65.49052 78.86067 66.69012 81.89343 0.82756 -55.06899 -60.27304 -3.10548 0.69868 -1.35069 -0.20168 0.37009 -0.21493 0.11099 0.41427 0.05843 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2.82778 2.83778 2.86719 2.88492 2.89771 2.92059 2.94569 2.95198 2.95392 2.96049 2.96222 2.96912 2.97614 2.98515 2.99194 2.99628 3.03924 3.09616 3.11658 3.11725 3.13784 3.15846 3.19336 3.20380 3.21186 3.23005 3.23730 3.29512 3.29740 3.34241 3.48636 3.50225 3.69385 3.69483 3.71568 3.74360 -1.64617008e+00 1.04173422e+00 -1.03391409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1841 2.6478 -2.6279 5.6057 -156.6510 -115.3355 -162.1191 -3.5941 1.4198 1.2929 -11.9491 29.3664 -17.4172 -3.5941 1.4198 1.2929 0.0117 -868.1508 -280.5394 56.3881 -286.8776 -77.3546 5.8179 -370.1766 -61.5537 -25.9613 -7668.0935 -10489.3883 -1859.0294 -2063.7514 760.2881 -995.4223 -217.9796 888.6177 -299.6481 -2752.9807 -1457.3242 -2334.1317 -140.4200 157.6878 -634.7037 0 -1395.1198329 0.765151 0. 0.750095 6.252E-9 2.23E-6 -8.8838864,21.8331773,-12.949291,-2.6721256,1.0555782,0.9612633 C01 [X(C22H19N1O2P1)] -1.6461701 1.0417342 -1.0339141 -0.000002099 0.000000964 -0.000000282 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-0.000000135 0.000000799 -0.000001332 0.000000699 -0.000000437 0.000000138 -0.000000056 0.000000019 -0.000000119 -0.000001950 0.000000069 -0.000000149 -0.000000229 -0.000000260 -0.000000475 -0.000000198 -0.000000123 -0.000000285 -0.000000212 -0.000000048 -0.000002152 0.000002499 0.000000010 0.000001619 -0.000000925 0.000000664 -0.000000728 -0.000000824 0.000000179 -0.000001116 -0.000000603 0.000000682 0.000000409 0.000000435 0.000000332 0.000000378 0.000000145 0.000000082 0.000000158 -0.000000214 0.000000361 0.000000747 -0.000001097 0.000000286 -0.000000080 -0.000000149 0.000000177 -0.000000199 -0.000000480 0.000000446 -0.000000208 -0.000000224 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.1958,1.3853,.0612;1.7047,2.7887,.0858;.383,3.2864,.5872;1.2391,.8705,-.9138;1.653,.7278,.8248;-.1189,4.0505,-.032;.3982,3.6396,1.6359;-.1431,1.9129,.4202;2.9513,3.3014,-.4022;3.7621,2.507,-.8905;3.2541,4.7698,-.3581;2.5553,5.6719,.4551;4.301,5.245,-1.1599;2.8934,7.0247,.4577;1.7561,5.3282,1.1128;4.6327,6.5963,-1.163;4.8487,4.5336,-1.7813;3.9277,7.49,-.3538;2.3467,7.7177,1.1011;5.4458,6.9561,-1.7976;4.1881,8.5511,-.3532;-1.1418,1.1813,1.5595;-.6394,1.0472,2.9693;-2.6388,2.2035,1.4709;-3.1439,2.6959,.2601;-3.2991,2.494,2.6696;-4.3051,3.4659,.2524;-2.6237,2.483,-.6769;-4.4616,3.2643,2.658;-2.8901,2.1154,3.6092;-4.9647,3.7485,1.4505;-4.6962,3.8503,-.6922;-4.9748,3.4892,3.5958;-5.8749,4.3529,1.4417;-1.4675,-.4339,.7998;-1.7546,-.5796,-.5639;-1.4279,-1.5612,1.6272;-2.0053,-1.8447,-1.0905;-1.776,.2966,-1.2163;-1.6797,-2.8262,1.0965;-1.1935,-1.4369,2.6869;-1.9691,-2.9674,-.2604;-2.2272,-1.9568,-2.1542;-1.6475,-3.7045,1.7452;-2.1652,-3.9586,-.6764; Gaussian 16 GINC-C-3PO STEFANO int2 ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.1958,1.3853,.0612;1.7047,2.7887,.0858;.383,3.2864,.5872;1.2391,.8705,-.9138;1.653,.7278,.8248;-.1189,4.0505,-.032;.3982,3.6396,1.6359;-.1431,1.9129,.4202;2.9513,3.3014,-.4022;3.7621,2.507,-.8905;3.2541,4.7698,-.3581;2.5553,5.6719,.4551;4.301,5.245,-1.1599;2.8934,7.0247,.4577;1.7561,5.3282,1.1128;4.6327,6.5963,-1.163;4.8487,4.5336,-1.7813;3.9277,7.49,-.3538;2.3467,7.7177,1.1011;5.4458,6.9561,-1.7976;4.1881,8.5511,-.3532;-1.1418,1.1813,1.5595;-.6394,1.0472,2.9693;-2.6388,2.2035,1.4709;-3.1439,2.6959,.2601;-3.2991,2.494,2.6696;-4.3051,3.4659,.2524;-2.6237,2.483,-.6769;-4.4616,3.2643,2.658;-2.8901,2.1154,3.6092;-4.9647,3.7485,1.4505;-4.6962,3.8503,-.6922;-4.9748,3.4892,3.5958;-5.8749,4.3529,1.4417;-1.4675,-.4339,.7998;-1.7546,-.5796,-.5639;-1.4279,-1.5612,1.6272;-2.0053,-1.8447,-1.0905;-1.776,.2966,-1.2163;-1.6797,-2.8262,1.0965;-1.1935,-1.4369,2.6869;-1.9691,-2.9674,-.2604;-2.2272,-1.9568,-2.1542;-1.6475,-3.7045,1.7452;-2.1652,-3.9586,-.6764; int2 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "int2180_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 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4931 1.1034 1.1065 1.4833 1.4986 1.4335 1.1041 1.1067 1.4802 1.6824 1.2357 1.4999 1.4012 1.4018 1.3945 1.0906 1.3914 1.0918 1.3945 1.0923 1.3966 1.0924 1.0926 1.5026 1.8149 1.8144 1.4013 1.3991 1.3933 1.0926 1.3946 1.0925 1.3965 1.0923 1.3949 1.0924 1.0926 1.4012 1.3988 1.3931 1.0926 1.3947 1.0924 1.3967 1.0924 1.3947 1.0924 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.085 113.9768 88.2402 108.4408 114.5364 114.6668 90.9795 128.825 139.6441 116.3033 114.2582 88.1435 108.4681 114.6658 114.0715 92.0928 123.0266 122.5565 118.3731 121.0415 120.5648 123.1391 117.764 119.0907 120.3118 120.8356 118.837 120.5645 118.6383 120.7971 120.166 119.6804 120.1532 119.993 119.9036 120.1034 119.8687 120.0362 120.0947 118.4056 102.2156 102.1316 111.8296 111.9251 109.444 122.5099 117.6736 119.8161 119.9559 120.0574 119.985 120.0652 119.2226 120.7114 120.0532 119.8454 120.1011 119.9746 119.8773 120.1479 120.1336 119.9034 119.9627 122.4672 117.687 119.8456 119.9431 120.1163 119.9395 120.0505 119.2227 120.7262 120.0482 119.8535 120.0981 119.9688 119.8721 120.159 120.1431 119.8877 119.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 122.1326 -50.6359 -110.7685 76.4631 5.5464 -167.222 -5.6184 -137.3794 -123.6237 104.6153 110.057 -21.704 -122.2856 110.1005 -5.5581 49.0035 -78.6105 165.731 -1.9093 176.4495 -170.7013 7.6575 5.5977 137.6959 123.826 -104.0758 -110.2344 21.8637 60.2713 -176.3875 -63.1269 -57.5501 65.7911 179.0517 17.8525 -163.0635 -163.8246 15.2594 179.4939 0.9461 0.4215 -178.1263 -179.9347 0.1228 -0.8124 179.2451 0.2245 -179.5505 178.8011 -0.9739 0.5555 -179.5555 -179.5033 0.3858 -0.4884 179.7457 179.2856 -0.4803 0.0998 179.8656 -179.789 -0.0232 39.315 -140.9058 166.9804 -13.2404 -68.4105 111.3686 -42.8207 137.3263 -170.4851 9.6619 64.9615 -114.8916 179.4042 -1.0721 -0.3704 179.1533 -179.3673 0.9552 0.418 -179.2594 0.0748 179.8887 -179.4492 0.3648 -0.1697 179.996 179.5029 -0.3315 0.1749 179.9786 -179.6386 0.1652 -0.1274 -179.9311 179.7064 -0.0972 -179.5736 0.8174 0.2764 -179.3326 179.563 -0.7279 -0.294 179.4151 -0.0703 -179.8874 179.5394 -0.2777 0.1053 179.9672 -179.5994 0.2626 -0.1192 -179.9425 179.6974 -0.1259 0.1018 179.9249 -179.7598 0.0634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00204 0.00344 0.00446 0.00538 0.00603 0.00852 0.01240 0.01325 0.01507 0.01744 0.01815 0.01843 0.01845 0.01860 0.01877 0.01908 0.01994 0.02180 0.02233 0.02326 0.02521 0.02544 0.02579 0.02669 0.02674 0.02683 0.02851 0.02862 0.02877 0.03006 0.03027 0.03041 0.03052 0.03083 0.03083 0.04314 0.05013 0.05178 0.05510 0.06189 0.06295 0.06555 0.07347 0.07779 0.07959 0.09016 0.09136 0.10644 0.10723 0.10782 0.11025 0.11098 0.11164 0.11458 0.11549 0.11632 0.12149 0.12151 0.12203 0.12226 0.12369 0.12380 0.13010 0.13047 0.16422 0.16740 0.18393 0.18429 0.18473 0.19264 0.19298 0.19403 0.19444 0.19476 0.19666 0.20039 0.20389 0.21785 0.23113 0.23977 0.24318 0.24643 0.25489 0.28660 0.28747 0.29011 0.30679 0.31473 0.31741 0.32714 0.32868 0.33267 0.33745 0.34827 0.34888 0.36337 0.36355 0.36377 0.36389 0.36414 0.36439 0.36484 0.36552 0.36568 0.36588 0.36626 0.36661 0.36676 0.36821 0.37266 0.42313 0.42647 0.42990 0.43227 0.43307 0.43320 0.48529 0.48827 0.48964 0.49028 0.49095 0.49134 0.52021 0.52581 0.52659 0.52856 0.60513 0.77542 Angle between quadratic step and forces= 74.27 degrees. 1 2 0.00025544 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 D122 2.82146 2.08504 2.09097 2.80298 2.83200 2.70899 2.08649 2.09134 2.79726 3.17931 2.33517 2.83439 2.64793 2.64898 2.63515 2.06087 2.62941 2.06313 2.63523 2.06412 2.63919 2.06441 2.06466 2.83956 3.42969 3.42873 2.64811 2.64392 2.63290 2.06470 2.63535 2.06447 2.63908 2.06422 2.63592 2.06439 2.06479 2.64797 2.64337 2.63253 2.06472 2.63562 2.06439 2.63938 2.06428 2.63555 2.06434 2.06480 2.02606 1.98927 1.54008 1.89265 1.99904 2.00131 1.58789 2.24842 2.43725 2.02988 1.99418 1.53839 1.89313 2.00130 1.99092 1.60732 2.14722 2.13901 2.06600 2.11257 2.10425 2.14918 2.05537 2.07853 2.09984 2.10898 2.07410 2.10425 2.07063 2.10831 2.09729 2.08882 2.09707 2.09427 2.09271 2.09620 2.09210 2.09503 2.09605 2.06657 1.78400 1.78253 1.95179 1.95346 1.91016 2.13820 2.05379 2.09119 2.09363 2.09540 2.09413 2.09553 2.08083 2.10681 2.09532 2.09170 2.09616 2.09395 2.09225 2.09698 2.09673 2.09271 2.09374 2.13746 2.05403 2.09170 2.09340 2.09642 2.09334 2.09528 2.08083 2.10707 2.09524 2.09184 2.09611 2.09385 2.09216 2.09717 2.09689 2.09244 2.09385 2.13162 -0.88376 -1.93328 1.33453 0.09680 -2.91857 -0.09806 -2.39772 -2.15764 1.82588 1.92086 -0.37881 -2.13429 1.92162 -0.09701 0.85527 -1.37201 2.89255 -0.03332 3.07963 -2.97930 0.13365 0.09770 2.40325 2.16117 -1.81647 -1.92395 0.38159 1.05193 -3.07854 -1.10177 -1.00444 1.14827 3.12504 0.31159 -2.84600 -2.85928 0.26633 3.13276 0.01651 0.00736 -3.10889 -3.14045 0.00214 -0.01418 3.12842 0.00392 -3.13375 3.12067 -0.01700 0.00969 -3.13383 -3.13292 0.00673 -0.00852 3.13715 3.12912 -0.00838 0.00174 3.13925 -3.13791 -0.00041 0.68618 -2.45927 2.91436 -0.23109 -1.19399 1.94375 -0.74736 2.39680 -2.97553 0.16863 1.13379 -2.00524 3.13119 -0.01871 -0.00646 3.12681 -3.13055 0.01667 0.00730 -3.12867 0.00130 3.13965 -3.13198 0.00637 -0.00296 3.14152 3.13292 -0.00578 0.00305 3.14122 -3.13529 0.00288 -0.00222 -3.14039 3.13647 -0.00170 -3.13415 0.01427 0.00482 -3.12994 3.13397 -0.01270 -0.00513 3.13138 -0.00123 -3.13963 3.13355 -0.00485 0.00184 3.14102 -3.13460 0.00458 -0.00208 -3.14059 3.13631 -0.00220 0.00178 3.14028 -3.13740 0.00111 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.82145 2.08504 2.09097 2.80297 2.83200 2.70898 2.08648 2.09135 2.79726 3.17931 2.33518 2.83437 2.64793 2.64899 2.63515 2.06087 2.62941 2.06313 2.63522 2.06412 2.63919 2.06441 2.06466 2.83956 3.42968 3.42873 2.64810 2.64392 2.63291 2.06470 2.63535 2.06447 2.63907 2.06422 2.63592 2.06439 2.06479 2.64798 2.64337 2.63253 2.06472 2.63562 2.06439 2.63938 2.06428 2.63555 2.06434 2.06480 2.02607 1.98926 1.54008 1.89265 1.99905 2.00130 1.58789 2.24847 2.43720 2.02991 1.99416 1.53838 1.89312 2.00131 1.99092 1.60733 2.14723 2.13908 2.06600 2.11257 2.10425 2.14917 2.05538 2.07853 2.09984 2.10898 2.07410 2.10424 2.07062 2.10832 2.09729 2.08882 2.09707 2.09427 2.09271 2.09620 2.09210 2.09503 2.09605 2.06657 1.78400 1.78252 1.95180 1.95345 1.91017 2.13822 2.05378 2.09118 2.09363 2.09540 2.09413 2.09553 2.08083 2.10681 2.09533 2.09170 2.09616 2.09395 2.09225 2.09698 2.09673 2.09271 2.09374 2.13743 2.05405 2.09171 2.09340 2.09642 2.09335 2.09527 2.08083 2.10708 2.09523 2.09184 2.09611 2.09385 2.09216 2.09717 2.09690 2.09244 2.09385 2.13165 -0.88371 -1.93324 1.33459 0.09683 -2.91854 -0.09809 -2.39785 -2.15767 1.82576 1.92082 -0.37894 -2.13432 1.92157 -0.09703 0.85523 -1.37206 2.89252 -0.03338 3.07951 -2.97935 0.13355 0.09772 2.40333 2.16123 -1.81635 -1.92390 0.38171 1.05192 -3.07854 -1.10176 -1.00454 1.14818 3.12496 0.31182 -2.84577 -2.85910 0.26649 3.13276 0.01653 0.00737 -3.10886 -3.14045 0.00215 -0.01419 3.12841 0.00391 -3.13375 3.12065 -0.01702 0.00970 -3.13384 -3.13292 0.00672 -0.00853 3.13715 3.12912 -0.00839 0.00175 3.13925 -3.13790 -0.00039 0.68601 -2.45944 2.91421 -0.23124 -1.19414 1.94360 -0.74752 2.39661 -2.97567 0.16846 1.13364 -2.00542 3.13119 -0.01871 -0.00647 3.12681 -3.13054 0.01669 0.00730 -3.12865 0.00130 3.13965 -3.13198 0.00636 -0.00297 3.14152 3.13291 -0.00579 0.00305 3.14122 -3.13528 0.00288 -0.00222 -3.14039 3.13647 -0.00170 -3.13417 0.01425 0.00483 -3.12994 3.13399 -0.01267 -0.00513 3.13139 -0.00123 -3.13963 3.13354 -0.00486 0.00184 3.14102 -3.13461 0.00458 -0.00208 -3.14059 3.13631 -0.00219 0.00178 3.14028 -3.13740 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000939 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.720997e-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 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4931 1.1034 1.1065 1.4833 1.4986 1.4335 1.1041 1.1067 1.4802 1.6824 1.2357 1.4999 1.4012 1.4018 1.3945 1.0906 1.3914 1.0918 1.3945 1.0923 1.3966 1.0924 1.0926 1.5026 1.8149 1.8144 1.4013 1.3991 1.3933 1.0926 1.3946 1.0925 1.3965 1.0923 1.3949 1.0924 1.0926 1.4012 1.3988 1.3931 1.0926 1.3947 1.0924 1.3967 1.0924 1.3947 1.0924 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.085 113.9768 88.2402 108.4408 114.5364 114.6668 90.9795 128.825 139.6441 116.3033 114.2582 88.1435 108.4681 114.6658 114.0715 92.0928 123.0266 122.5565 118.3731 121.0415 120.5648 123.1391 117.764 119.0907 120.3118 120.8356 118.837 120.5645 118.6383 120.7971 120.166 119.6804 120.1532 119.993 119.9036 120.1034 119.8687 120.0362 120.0947 118.4056 102.2156 102.1316 111.8296 111.9251 109.444 122.5099 117.6736 119.8161 119.9559 120.0574 119.985 120.0652 119.2226 120.7114 120.0532 119.8454 120.1011 119.9746 119.8773 120.1479 120.1336 119.9034 119.9627 122.4672 117.687 119.8456 119.9431 120.1163 119.9395 120.0505 119.2227 120.7262 120.0482 119.8535 120.0981 119.9688 119.8721 120.159 120.1431 119.8877 119.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 122.1326 -50.6359 -110.7685 76.4631 5.5464 -167.222 -5.6184 -137.3794 -123.6237 104.6153 110.057 -21.704 -122.2856 110.1005 -5.5581 49.0035 -78.6105 165.731 -1.9093 176.4495 -170.7013 7.6575 5.5977 137.6959 123.826 -104.0758 -110.2344 21.8637 60.2713 -176.3875 -63.1269 -57.5501 65.7911 179.0517 17.8525 -163.0635 -163.8246 15.2594 179.4939 0.9461 0.4215 -178.1263 -179.9347 0.1228 -0.8124 179.2451 0.2245 -179.5505 178.8011 -0.9739 0.5555 -179.5555 -179.5033 0.3858 -0.4884 179.7457 179.2856 -0.4803 0.0998 179.8656 -179.789 -0.0232 39.315 -140.9058 166.9804 -13.2404 -68.4105 111.3686 -42.8207 137.3263 -170.4851 9.6619 64.9615 -114.8916 179.4042 -1.0721 -0.3704 179.1533 -179.3673 0.9552 0.418 -179.2594 0.0748 179.8887 -179.4492 0.3648 -0.1697 179.996 179.5029 -0.3315 0.1749 179.9786 -179.6386 0.1652 -0.1274 -179.9311 179.7064 -0.0972 -179.5736 0.8174 0.2764 -179.3326 179.563 -0.7279 -0.294 179.4151 -0.0703 -179.8874 179.5394 -0.2777 0.1053 179.9672 -179.5994 0.2626 -0.1192 -179.9425 179.6974 -0.1259 0.1018 179.9249 -179.7598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 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 -0.0335975297 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.493051 0.000000 2.133444 1.498627 0.000000 1.103357 2.212534 2.970202 0.000000 1.106493 2.190024 2.866353 1.792790 0.000000 2.973311 2.220678 1.104121 3.568457 3.861888 0.000000 2.863153 2.198511 1.106691 3.856860 3.272783 1.793879 0.000000 1.483272 2.072023 1.480246 2.185576 2.189595 2.185026 2.179964 0.000000 2.639690 1.433534 2.752294 3.016991 3.132828 3.181841 3.284231 3.489939 0.000000 2.958031 2.294698 3.769543 3.007329 3.249024 4.264005 4.356731 4.161969 1.235718 0.000000 3.983338 2.553859 3.367035 4.424114 4.505570 3.464199 3.661812 4.506480 1.499896 2.379431 0.000000 4.514237 3.028624 3.229056 5.163243 5.039340 3.165042 3.190166 4.627364 2.551667 3.644682 1.401226 0.000000 5.102065 3.785010 4.715883 5.345261 5.599677 4.715405 5.062188 5.774982 2.484657 2.803501 1.401781 2.416279 0.000000 5.902746 4.415327 4.504902 6.518551 6.428447 4.261459 4.367292 5.945814 3.821745 4.793947 2.424931 1.394459 2.786649 0.000000 4.119064 2.739798 2.516098 4.923947 4.610630 2.541398 2.229092 3.968759 2.798536 3.999607 2.172402 1.090565 3.413081 2.144953 0.000000 6.361256 4.962906 5.663769 6.660541 6.875269 5.507974 5.874197 6.873799 3.776540 4.189822 2.425844 2.790778 1.391426 2.415564 3.880977 0.000000 5.162376 4.051581 5.206454 5.215323 5.611421 5.288674 5.681753 6.052500 2.649562 2.466012 2.150332 3.399508 1.091763 3.878291 4.309409 2.164158 0.000000 6.700989 5.218932 5.578592 7.166555 7.231257 5.320610 5.589411 6.948009 4.301178 5.014570 2.802420 2.417329 2.414417 1.394501 3.397065 1.396600 3.409699 0.000000 6.519602 5.073224 4.874071 7.222859 7.029673 4.561958 4.551185 6.352808 4.704124 5.755078 3.412126 2.155460 3.878890 1.092285 2.461379 3.407203 4.970486 2.160547 0.000000 7.249286 5.908529 6.692255 7.450633 7.749486 6.521228 6.947391 7.847885 4.639696 4.842759 3.414119 3.883215 2.155250 3.406701 4.973396 1.092439 2.495060 2.162032 4.311245 0.000000 7.776546 6.290092 6.563567 8.246320 8.307756 6.237724 6.514799 7.963889 5.393639 6.082858 3.894988 3.407272 3.404970 2.159538 4.295451 2.162048 4.314570 1.092570 2.490067 2.492374 0.000000 2.784033 3.585800 2.775242 3.447068 2.925120 3.436802 2.901867 1.682417 5.009630 5.639887 5.989814 5.920598 7.316661 7.186301 5.078824 8.371315 7.634420 8.316281 7.423232 9.381666 9.294127 0.000000 3.455363 4.103961 3.425535 4.317225 3.155382 4.277720 3.094452 2.737455 5.416839 6.033499 6.331563 6.157549 7.686411 7.383822 5.245270 8.698518 8.052492 8.568086 7.543421 9.729839 9.521228 1.502629 0.000000 4.166641 4.596371 3.329387 4.743578 4.584195 3.466961 3.363496 2.723343 5.996888 6.829343 6.682561 6.327702 8.020797 7.407857 5.404355 8.894277 8.489279 8.625278 7.442999 9.931341 9.498748 1.814913 2.753173 0.000000 4.537699 4.852629 3.590945 4.890908 5.215655 3.327313 3.915397 3.105402 6.160898 7.003783 6.754073 6.432388 7.996371 7.431532 5.627293 8.815542 8.451379 8.565535 7.488188 9.806511 9.403121 2.826897 4.041166 1.401319 0.000000 5.313931 5.639247 4.303788 6.006022 5.571993 4.453666 4.006431 3.918908 7.011111 7.907979 7.569042 7.019745 8.944050 7.985472 6.000960 9.717563 9.505625 9.291277 7.849987 10.786136 10.093793 2.758625 3.042601 1.399101 2.422985 0.000000 5.884330 6.050072 4.703418 6.231696 6.582068 4.236339 4.905611 4.445406 7.287655 8.203976 7.695022 7.209146 8.900845 8.032794 6.398894 9.575273 9.437514 9.183647 7.940031 10.557670 9.917682 4.115153 5.164181 2.419653 1.393273 2.792704 0.000000 4.042140 4.405730 3.359127 4.192610 4.860700 3.024427 3.977291 2.771666 5.641452 6.389482 6.315043 6.186504 7.470925 7.235596 5.520972 8.355311 7.826987 8.252039 7.434291 9.294254 9.128435 2.981981 4.392488 2.165912 1.092591 3.413993 2.157905 0.000000 6.502371 6.698193 5.268714 7.140462 6.869038 5.168510 4.980362 5.048096 8.019821 8.988638 8.419940 7.738627 9.761377 8.548660 6.731088 10.411952 10.392302 9.864515 8.283147 11.473451 10.575276 4.070283 4.429673 2.420183 2.794547 1.394568 2.419054 3.887101 0.000000 5.460411 5.829197 4.606196 6.249596 5.506232 4.968126 4.126770 4.213825 7.184681 8.040694 7.780456 7.228316 9.178853 8.214773 6.175844 9.972163 9.736174 9.543250 8.068452 11.052303 10.354701 2.851415 2.572195 2.154853 3.408549 1.092470 3.885082 4.310056 2.166675 0.000000 6.742946 6.874915 5.436630 7.236035 7.301433 5.076498 5.367262 5.261047 8.142189 9.120270 8.477168 7.825628 9.742077 8.571455 6.912204 10.346491 10.361611 9.814745 8.326672 11.367427 10.492510 4.606270 5.320954 2.792397 2.416696 2.415412 1.396538 3.406956 1.394867 3.410461 0.000000 6.431207 6.534827 5.268142 6.645051 7.236331 4.629021 5.605169 5.071674 7.672643 8.566642 8.010261 7.564315 9.116722 8.306748 6.861080 9.736022 9.631082 9.366639 8.232590 10.664391 10.057033 4.982819 6.141863 3.409420 2.156204 3.885033 1.092337 2.482943 3.409172 4.977395 2.161867 0.000000 7.415961 7.578004 6.148089 8.112121 7.696252 6.087326 5.721316 5.992824 8.879302 9.870437 9.218849 8.445700 10.570761 9.179148 7.406209 11.162588 11.247393 10.529003 8.815215 12.235099 11.188235 4.915823 5.015158 3.409589 3.886969 2.157782 3.409841 4.979513 1.092426 2.496712 2.160937 4.312198 0.000000 7.791554 7.857209 6.405419 8.263482 8.378091 5.949379 6.316578 6.312736 9.077858 10.085604 9.314061 8.589615 10.541101 9.219069 7.700107 11.055621 11.198911 10.447808 8.890064 12.059417 11.050417 5.698792 6.377492 3.885038 3.405940 3.405580 2.160010 4.307575 2.159142 4.314373 1.092642 2.489102 2.489227 0.000000 3.308803 4.577972 4.160565 3.458854 3.329805 4.756111 4.557790 2.721331 5.909567 6.233374 7.121246 7.319995 8.328663 8.646738 6.609978 9.512555 8.439919 9.655444 9.004860 10.447645 10.679235 1.814405 2.754267 2.962827 3.591330 3.927371 4.853894 3.467863 5.108290 4.051638 5.490635 5.568305 5.959027 6.538484 0.000000 3.599526 4.871797 4.565111 3.344811 3.905073 4.939246 5.222584 3.126988 6.101939 6.329934 7.331095 7.661243 8.423302 8.970708 7.073809 9.625481 8.439802 9.871749 9.404142 10.495497 10.896332 2.825810 4.046456 3.559182 3.652111 4.721090 4.851520 3.185524 5.699480 5.095838 5.752842 5.319184 6.650422 6.732702 1.401248 0.000000 4.244685 5.577632 5.278218 4.413866 3.921078 5.996392 5.512035 3.895681 6.851263 7.058650 8.120480 8.340019 9.322659 9.682901 7.606957 10.538469 9.389278 10.701862 10.030996 11.468246 11.735370 2.758130 3.037481 3.957698 4.789182 4.586183 5.953103 4.805605 5.792344 4.425374 6.382263 6.733940 6.477861 7.401837 1.398813 2.423036 0.000000 4.691109 6.051153 5.903120 4.234411 4.865098 6.279524 6.579337 4.457555 7.178023 7.227773 8.482274 8.926772 9.488887 10.249949 8.393673 10.738673 9.388160 11.085154 10.732315 11.553116 12.123334 4.113968 5.168223 4.832174 4.872119 5.885345 5.940960 4.391201 6.796060 6.209085 6.819015 6.311358 7.696099 7.732835 2.419263 1.393074 2.792739 0.000000 3.413027 4.474483 4.105170 3.084104 4.013692 4.270839 4.902813 2.820795 5.660230 5.971788 6.785790 7.102604 7.837068 8.359006 6.573984 8.986635 7.883982 9.220672 8.799950 9.840803 10.220168 2.981615 4.401655 3.406126 3.131704 4.716922 4.312543 2.406246 5.570473 5.275899 5.403305 4.629423 6.601644 6.349830 2.166487 1.092603 3.414349 2.157250 0.000000 5.203539 6.633446 6.471290 5.121185 4.879699 7.141287 6.812836 5.027650 7.825571 7.874307 9.173674 9.516479 10.295864 10.879417 8.848681 11.564378 10.250275 11.830894 11.286480 12.443578 12.883144 4.069783 4.426289 5.133936 5.773778 5.779413 6.869848 5.676546 6.875356 5.674307 7.358179 7.541509 7.549026 8.322140 2.419878 2.794602 1.394710 2.419139 3.887180 0.000000 4.535209 5.746431 5.404100 4.920061 4.031920 6.217646 5.423066 4.178829 7.012425 7.274001 8.220474 8.340848 9.467671 9.657767 7.546236 10.644224 9.597931 10.731415 9.942591 11.603247 11.745871 2.851084 2.560762 4.101258 5.174355 4.459437 6.296520 5.359704 5.725638 4.043309 6.529911 7.186287 6.276253 7.549086 2.154562 3.408488 1.092429 3.885083 4.310396 2.166925 0.000000 5.391338 6.837410 6.735090 5.044782 5.286985 7.261329 7.270032 5.255044 7.970507 7.950709 9.335726 9.778564 10.371514 11.135688 9.196807 11.656064 10.249944 12.005822 11.603969 12.482858 13.061285 4.605272 5.321321 5.494045 5.807271 6.338936 6.863493 5.505377 7.318757 6.454303 7.550167 7.355644 8.098961 8.469969 2.791864 2.416600 2.415297 1.396697 3.406615 1.394673 3.410403 0.000000 5.272042 6.557217 6.466767 4.641965 5.580052 6.710888 7.250992 5.093684 7.585149 7.575892 8.860976 9.374291 9.770982 10.663499 8.922512 11.008896 9.608978 11.417809 11.185387 11.766166 12.442488 4.981676 6.147764 5.533399 5.321318 6.650430 6.286096 4.695892 7.443746 7.087962 7.282740 6.477353 8.382759 8.127050 3.409172 2.156137 3.885101 1.092368 2.482142 3.409206 4.977433 2.162003 0.000000 6.068481 7.493534 7.371373 6.027765 5.602323 8.101569 7.624519 5.964425 8.651215 8.648369 10.013140 10.355912 11.131899 11.721553 9.673435 12.409905 11.068132 12.680954 12.117573 13.285951 13.735301 4.915411 5.009315 5.996893 6.738717 6.481116 7.791408 6.716020 7.570793 6.236232 8.163261 8.503627 8.139155 9.104168 3.409247 3.887002 2.157835 3.409975 4.979573 1.092403 2.496977 2.160861 4.312280 0.000000 6.355930 7.815602 7.783323 5.913264 6.228536 8.291462 8.345692 6.306049 8.886040 8.774027 10.278850 10.784712 11.258460 12.145359 10.238328 12.564026 11.069497 12.973008 12.643289 13.353536 14.034328 5.697806 6.377845 6.542667 6.790953 7.356512 7.782341 6.457894 8.280191 7.468984 8.471155 8.208872 9.034120 9.345032 3.884508 3.405730 3.405558 2.159988 4.306958 2.159036 4.314481 1.092645 2.488968 2.489308 0.000000 0.2893590 0.1069210 0.0863239 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= 479 477 479 479 479 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1395.11983294215 -1395.11983294 1 0.7652 1.382873243941e+03 -7.841693122276e+03 2.771322495359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7652 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13740 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= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 2.86D+02 3.37D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 2.43D+01 7.95D-01. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 6.12D-01 2.40D-01. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 9.92D-03 1.68D-02. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 1.45D-04 2.02D-03. 135 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 1.86D-06 1.95D-04. 132 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 1.74D-08 1.51D-05. 86 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 1.46D-10 8.18D-07. 15 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 1.25D-12 6.94D-08. 3 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.43D-14 9.31D-09. 2 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 2.47D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1048 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.11 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8170 22.9123 28.6203 36.8966 39.8310 49.8094 70.7650 89.0147 112.5818 118.6204 151.5669 164.6717 184.3194 197.8928 218.4877 241.6638 249.1214 286.8546 306.2846 327.7087 350.5521 387.3876 416.3429 419.9268 422.2474 425.2718 457.8324 460.8249 473.2322 529.4393 558.3256 588.1255 629.3641 631.1506 632.6336 640.4530 687.1445 707.6384 724.1979 725.9327 726.4737 731.9792 746.0909 783.0437 792.0272 816.9189 820.0895 882.5869 888.6782 892.7972 897.6607 960.3960 973.3916 978.1748 979.9605 1008.1019 1018.4238 1019.3913 1020.0697 1029.3713 1031.4065 1034.2878 1050.6814 1053.5011 1054.1452 1055.9545 1057.9088 1059.0280 1098.2651 1103.3068 1107.1732 1110.9580 1118.7083 1134.6486 1148.5492 1149.7953 1165.6305 1166.9807 1169.7318 1172.7064 1185.9316 1188.0078 1189.5981 1200.0106 1237.3973 1254.9575 1298.9307 1318.0146 1323.2941 1325.6857 1336.6388 1363.8593 1368.2623 1372.7016 1425.9225 1448.2623 1477.5126 1478.6457 1480.5013 1506.6818 1522.1920 1524.4363 1543.6293 1640.6258 1663.9232 1666.9866 1679.4655 1682.0832 1682.7745 1692.0915 3021.0055 3030.6625 3090.0237 3097.7612 3204.8681 3205.9756 3206.4418 3211.3356 3213.4485 3215.6080 3217.4489 3219.7897 3223.9077 3225.0481 3225.6504 3229.5745 3230.6013 3231.9283 3249.3742 5.5125 4.6936 5.3592 4.0916 5.0241 5.3983 4.5353 5.4054 3.8278 3.6134 6.5183 5.3403 4.3868 5.6060 5.1219 5.1660 5.3102 2.3565 7.5431 5.8194 5.0473 6.0660 2.8378 3.6108 2.8648 4.1502 4.2400 3.9137 4.8526 4.3901 7.3284 5.7346 6.3396 6.4067 6.4018 6.3834 3.8885 6.1415 1.9188 3.2079 1.7138 1.6801 5.2173 1.8910 1.8885 1.8407 1.5322 1.2552 1.2465 1.2579 4.9834 3.6033 1.3673 1.4929 1.3775 2.0004 6.0075 5.8983 4.9592 1.4052 1.3868 1.3810 1.3985 1.4374 1.6169 1.9452 1.8135 1.9198 1.4776 1.5017 1.5982 2.2383 1.7957 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