Gaussian 16 GINC-C0165 OSASU81 Checking optimization ES64L-G16RevC.02 10-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FOpt #p opt freq guess=read geom=checkpoint m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD, iterative) scf=xqc 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9563,4.4507,.3746;1.189,3.493,.8587;.1117,3.4614,.8084;1.9072,2.5154,1.4468;3.2242,2.8583,1.3305;4.0111,2.2333,1.7183;3.2368,4.0542,.6691;4.0914,4.6507,.3904;1.2993,.9906,-.9457;2.1619,.7563,-1.4225;2.8507,-.2832,-.6671;1.8889,.3917,-2.3283;4.2613,-.4393,-1.1757;2.3519,-1.2623,-.6969;2.8816,.012,.3844;4.2471,-.672,-2.249;4.888,-1.4807,-.4415;4.8015,.5085,-1.0587;5.7889,-1.5728,-.7679;-.2485,.2292,.7245;-1.0279,-.4322,-.257;-2.3949,-.748,.318;-.5193,-1.3323,-.6062;-1.1067,.2613,-1.0944;-3.1772,-1.769,-.4733;-2.299,-1.1549,1.323;-3.0153,.1456,.3608;-4.5647,-1.815,.0755;-3.2363,-1.3862,-1.9145;-2.5654,-3.125,-.3381;-4.5125,-2.0644,1.1313;-5.1245,-2.5739,-.4631;-5.0244,-.8405,-.0588;-2.2376,-1.4314,-2.3377;-3.8847,-2.0894,-2.4292;-3.6373,-.3794,-1.9913;-2.5411,-3.3901,.7147;-1.5599,-3.1145,-.7453;-3.179,-3.8304,-.8905;.3548,-.5919,1.7036;1.0163,.076,2.5227;.1652,-1.8104,1.6373;1.5373,1.6495,1.8665; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1738722/Gau-3524583.inp" -scrdir="/tmp/slurmtmp.1738722/" nprocshared=28 mem=110gb chk=run.chk #p opt freq guess=read geom=checkpoint m06l/Def2TZVP SCRF=(Solvent=Eth 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2,140=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/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 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 17 20 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 9 43 6 7 8 10 43 11 12 13 14 15 16 17 18 41 19 21 40 43 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3191 1.3723 1.079 1.3481 1.3659 2.9015 1.0308 1.0772 1.3667 1.0788 1.013 2.8981 1.458 1.0139 1.5075 1.0992 1.0926 1.0984 1.42 1.0972 2.8383 0.9625 1.4171 1.4131 2.5517 1.5163 1.0912 1.0901 1.5101 1.0885 1.0887 1.4927 1.4924 1.4938 1.0861 1.086 1.0859 1.0856 1.0862 1.0864 1.0859 1.0849 1.0859 1.2468 1.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 5 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 21 40 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 15 9 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 43 7 3 4 4 5 9 43 9 43 6 7 7 5 8 8 43 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 41 19 40 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 40 20 104.7326 125.8042 112.1274 122.0683 107.1226 84.8219 126.5576 105.2872 126.2623 121.8767 105.6522 132.471 110.3643 121.6029 128.0327 116.0609 108.8644 105.9251 109.4884 109.9395 113.9957 108.6175 108.8573 109.0392 106.2408 109.8508 108.3299 109.5926 110.8271 107.0718 111.1621 135.4439 107.9383 116.3284 162.6854 73.4123 109.2917 110.5053 105.9582 111.6973 111.0145 108.218 114.1539 110.3966 110.9606 106.0628 106.283 108.7046 108.0429 110.6766 110.7396 109.0367 108.6267 109.6622 108.6548 108.566 108.6845 110.2698 110.2779 110.335 109.2314 108.3693 108.6986 109.7243 110.5231 110.2499 108.5728 109.6862 108.1904 110.2102 110.321 109.8212 111.74 118.0708 130.1891 80.888 51.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 A80 A81 4 4 4 4 9 43 9 43 10 20 10 20 40 9 40 9 -1 -1 -2 -2 190.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 131.7533 259.5556 213.621 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 43 43 2 2 5 5 2 2 5 5 4 4 6 6 43 43 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 40 40 40 43 43 43 21 21 43 43 21 40 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 42 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 40 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 20 20 20 20 7 7 7 7 10 10 43 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 41 21 21 21 21 21 21 40 40 40 40 43 43 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 9 43 5 9 43 6 7 6 7 6 7 11 12 11 12 21 40 21 40 1 8 1 8 11 12 20 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 41 41 41 19 19 19 40 22 23 24 22 23 24 41 42 41 42 9 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 15 -179.7504 0.2256 -0.0479 -179.9663 -0.3183 -104.7424 -177.6855 179.6588 75.2346 2.2916 -179.6224 0.267 -90.4072 89.4822 -2.2452 177.6442 -176.3708 -32.6762 76.5259 -139.7796 53.6262 -162.7409 -71.623 72.0099 -0.1384 179.7734 179.7343 -0.3539 52.1617 169.8147 -138.4314 -167.703 69.7606 -48.4682 76.9249 -45.6114 -163.8403 -57.3421 -178.5283 60.0321 68.1817 -53.0045 -174.4441 -176.3186 62.4952 -58.9444 75.7474 -164.4549 -47.2835 -179.7481 59.6708 -59.2805 11.373 80.1077 -43.1979 -160.2053 -158.7542 77.9402 -39.0672 -179.8974 0.0393 15.5171 -164.5462 -4.8639 121.9632 -164.0746 -44.7162 75.8692 -41.4787 77.8796 -161.5349 79.4052 -161.2365 -40.651 -171.0715 -51.7574 70.0769 67.1526 -173.5332 -51.699 -48.4271 70.8871 -167.2787 -57.949 -177.8908 62.0716 -178.296 61.7622 -58.2753 62.2375 -57.7042 -177.7418 65.9158 -174.581 -54.7523 -175.371 -55.8678 63.9608 -56.5492 62.954 -177.2174 58.1852 -62.2981 177.9236 -60.3127 179.204 59.4258 -179.3873 60.1294 -59.6488 -79.342 100.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 828 A 733 A 1161 828 1555.3290268145 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 3 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00322 0.00409 0.00461 0.00466 0.00472 0.00558 0.00656 0.00666 0.00915 0.01011 0.01238 0.01427 0.01448 0.01607 0.01755 0.01876 0.02064 0.02250 0.02272 0.02335 0.02411 0.02448 0.02491 0.02660 0.03613 0.03868 0.03939 0.04639 0.04783 0.04865 0.04928 0.04948 0.05089 0.05414 0.05464 0.05614 0.05715 0.05940 0.05963 0.06015 0.06032 0.06045 0.06121 0.06157 0.06983 0.08093 0.08536 0.09244 0.09573 0.09708 0.10798 0.11128 0.11934 0.12412 0.13529 0.13694 0.14492 0.14930 0.15077 0.15706 0.15846 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16234 0.16329 0.16522 0.16900 0.21560 0.21906 0.22096 0.22808 0.23782 0.25171 0.30890 0.31587 0.31603 0.33136 0.33152 0.33260 0.33419 0.33718 0.33866 0.33997 0.34669 0.34802 0.34959 0.34986 0.35235 0.35256 0.35278 0.35280 0.35287 0.35292 0.35303 0.35411 0.35538 0.35715 0.36121 0.36138 0.36337 0.38832 0.42434 0.42567 0.43072 0.43390 0.43711 0.45348 0.46886 0.51200 0.53964 0.54931 0.59877 0.81958 0.89082 -4.34211916e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 2.49281 2.59336 2.03894 2.54759 2.58113 5.48280 1.94807 2.03557 2.58274 2.03866 1.91433 5.47641 2.75514 1.91591 2.84886 2.07712 2.06462 2.07561 2.68341 2.07335 5.36332 1.81894 2.67792 2.67038 4.82181 2.86532 2.06210 2.06000 2.85373 2.05695 2.05733 2.82084 2.82018 2.82295 2.05234 2.05219 2.05200 2.05154 2.05261 2.05299 2.05209 2.05016 2.05210 2.35621 2.33363 1.82793 2.19567 1.95699 2.13053 1.86965 1.48043 2.20888 1.83756 2.20365 2.12718 1.84397 2.31203 1.92622 2.12237 2.23459 2.02560 1.90012 1.84877 1.91101 1.91878 1.98961 1.89576 1.89994 1.90309 1.85422 1.91723 1.89076 1.91275 1.93429 1.86876 1.94013 2.36390 1.88388 2.03030 2.83945 1.28130 1.90746 1.92859 1.84936 1.94950 1.93762 1.88878 1.99236 1.92674 1.93665 1.85110 1.85505 1.89726 1.88569 1.93172 1.93272 1.90306 1.89592 1.91395 1.89638 1.89483 1.89688 1.92458 1.92472 1.92571 1.90645 1.89139 1.89716 1.91505 1.92899 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-0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00006 -0.00006 2.49281 2.59336 2.03894 2.54759 2.58113 5.48271 1.94807 2.03557 2.58274 2.03866 1.91433 5.47630 2.75513 1.91590 2.84886 2.07712 2.06462 2.07561 2.68340 2.07335 5.36310 1.81894 2.67793 2.67037 4.82171 2.86533 2.06210 2.05999 2.85374 2.05695 2.05733 2.82084 2.82018 2.82295 2.05234 2.05219 2.05200 2.05154 2.05261 2.05299 2.05209 2.05015 2.05210 2.35621 2.33363 1.82793 2.19567 1.95699 2.13053 1.86965 1.48044 2.20888 1.83755 2.20365 2.12718 1.84398 2.31203 1.92622 2.12238 2.23459 2.02561 1.90014 1.84878 1.91101 1.91878 1.98962 1.89576 1.89995 1.90309 1.85422 1.91724 1.89076 1.91274 1.93429 1.86876 1.94013 2.36389 1.88387 2.03032 2.83947 1.28129 1.90746 1.92860 1.84933 1.94951 1.93763 1.88878 1.99239 1.92674 1.93664 1.85112 1.85501 1.89726 1.88569 1.93172 1.93275 1.90305 1.89591 1.91394 1.89638 1.89483 1.89689 1.92458 1.92472 1.92571 1.90645 1.89139 1.89716 1.91505 1.92899 1.92423 1.89497 1.91439 1.88827 1.92352 1.92545 1.91675 1.95023 2.06073 2.27222 1.41189 0.90423 3.32503 2.29956 4.53012 3.72854 -3.13725 0.00396 -0.00083 -3.14103 -0.00560 -1.82809 -3.10112 3.13563 1.31314 0.04010 -3.13503 0.00471 -1.57792 1.56181 -0.03932 3.10041 -3.07831 -0.56958 1.33557 -2.43889 0.93558 -2.84060 -1.25035 1.25665 -0.00245 3.13764 3.13700 -0.00610 0.91050 2.96409 -2.41626 -2.92701 1.21749 -0.84598 1.34241 -0.79628 -2.85974 -1.00081 -3.11591 1.04775 1.19001 -0.92509 -3.04462 -3.07735 1.09073 -1.02879 1.32180 -2.87055 -0.82551 -3.13722 1.04143 -1.03466 0.19857 1.39814 -0.75390 -2.79605 -2.77052 1.36062 -0.68153 -3.13974 0.00076 0.27077 -2.87191 -0.08539 2.12838 -2.86334 -0.78020 1.32440 -0.72375 1.35939 -2.81920 1.38616 -2.81388 -0.70929 -2.98585 -0.90340 1.22299 1.17201 -3.02873 -0.90233 -0.84524 1.23720 -2.91958 -1.01130 -3.10469 1.08345 -3.11180 1.07800 -1.01705 1.08632 -1.00707 -3.10211 1.15036 -3.04712 -0.95570 -3.06088 -0.97516 1.11625 -0.98705 1.09867 -3.09311 1.01568 -1.08716 3.10550 -1.05248 3.12787 1.03734 -3.13071 1.04964 -1.04089 -1.38499 1.75786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000709 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.320617e-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 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 17 20 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 9 43 6 7 8 10 43 11 12 13 14 15 16 17 18 41 19 21 40 43 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3191 1.3723 1.079 1.3481 1.3659 2.9014 1.0309 1.0772 1.3667 1.0788 1.013 2.898 1.458 1.0139 1.5076 1.0992 1.0925 1.0984 1.42 1.0972 2.8381 0.9625 1.4171 1.4131 2.5516 1.5163 1.0912 1.0901 1.5101 1.0885 1.0887 1.4927 1.4924 1.4938 1.0861 1.086 1.0859 1.0856 1.0862 1.0864 1.0859 1.0849 1.0859 1.2469 1.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 21 40 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 15 9 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 43 7 3 4 4 5 9 43 9 43 6 7 7 5 8 8 43 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 41 19 40 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 40 20 104.7326 125.8027 112.1271 122.0701 107.1231 84.8223 126.5594 105.2844 126.2596 121.8784 105.6519 132.4696 110.3643 121.6031 128.0325 116.0582 108.869 105.9269 109.4926 109.938 113.9965 108.6188 108.8588 109.0392 106.2387 109.8494 108.3324 109.5923 110.8267 107.0722 111.1613 135.4417 107.9382 116.3278 162.6885 73.4129 109.2896 110.5003 105.9604 111.6982 111.0177 108.2191 114.1538 110.3939 110.962 106.0601 106.2864 108.7052 108.0423 110.6796 110.7364 109.0371 108.6281 109.6612 108.6546 108.5658 108.6834 110.2704 110.2786 110.3351 109.2315 108.3688 108.6991 109.724 110.5229 110.2502 108.5744 109.6861 108.1903 110.2094 110.3201 109.8215 111.7413 118.07 130.1887 80.8942 51.8085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 A79 A80 4 4 4 9 43 9 10 20 10 40 9 40 -1 -1 -2 190.5106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 131.7546 259.5537 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 43 43 2 2 5 5 2 2 5 5 4 4 6 6 43 43 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 40 40 40 43 43 43 21 21 43 43 21 40 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 20 20 20 20 7 7 7 7 10 10 43 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 41 21 21 21 21 21 21 40 40 40 40 43 43 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 3 4 5 8 5 9 43 5 9 43 6 7 6 7 6 7 11 12 11 12 21 40 21 40 1 8 1 8 11 12 20 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 41 41 41 19 19 19 40 22 23 24 22 23 24 41 42 41 42 9 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 -179.7517 0.2276 -0.0466 -179.9674 -0.3227 -104.744 -177.6839 179.6575 75.2362 2.2963 -179.6223 0.272 -90.4074 89.4869 -2.2509 177.6433 -176.3652 -32.6389 76.5311 -139.7427 53.6093 -162.7471 -71.6291 72.0144 -0.1423 179.7721 179.736 -0.3497 52.1626 169.8239 -138.4428 -167.7011 69.7612 -48.4664 76.9199 -45.6178 -163.8454 -57.3417 -178.5282 60.0319 68.1831 -53.0034 -174.4433 -176.319 62.4945 -58.9453 75.7375 -164.4659 -47.2939 -179.7494 59.6698 -59.2813 11.3687 80.1098 -43.192 -160.1993 -158.7438 77.9544 -39.0529 -179.8918 0.0459 15.5185 -164.5437 -4.8843 121.9494 -164.0517 -44.6989 75.8866 -41.4632 77.8897 -161.5248 79.4248 -161.2223 -40.6369 -171.0743 -51.7583 70.0746 67.1552 -173.5288 -51.6959 -48.4256 70.8904 -167.2768 -57.943 -177.8852 62.0777 -178.2935 61.7643 -58.2727 62.2403 -57.702 -177.739 65.9092 -174.5882 -54.7592 -175.3763 -55.8737 63.9553 -56.5532 62.9494 -177.2216 58.1926 -62.2905 177.9309 -60.3036 179.2133 59.4347 -179.3788 60.138 -59.6405 -79.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0.000000 1.319136 0.000000 2.137660 1.078962 0.000000 2.212985 1.348135 2.127486 0.000000 2.248705 2.183429 3.213066 1.365878 0.000000 3.308214 3.207833 4.188273 2.140071 1.077180 0.000000 1.372349 2.131718 3.183876 2.177353 1.366726 2.239728 0.000000 2.144489 3.159656 4.174626 3.232119 2.201957 2.759282 1.078812 0.000000 3.761240 3.087097 3.254556 2.901511 3.517697 3.999400 3.968254 4.793438 0.000000 4.113393 3.693211 4.061716 3.375235 3.622889 3.932648 4.050454 4.709092 1.013022 0.000000 4.928983 4.398799 4.868400 3.631986 3.741513 3.656487 4.555017 5.196281 2.026573 1.457975 0.000000 4.877036 4.501649 4.735002 4.331490 4.610118 4.926465 4.920872 5.511902 1.617939 1.013856 2.034670 0.000000 5.623838 5.388911 6.030797 4.598857 4.269692 3.947237 4.964313 5.328145 3.297019 2.428485 1.507550 2.765260 0.000000 5.826008 5.136666 5.440368 4.366278 4.674411 4.561302 5.560059 6.258687 2.499069 2.153424 1.099154 2.368771 2.133539 0.000000 4.534032 3.899617 4.444078 2.888786 3.018873 2.826559 4.067758 4.793837 2.286940 2.082420 1.092565 2.913351 2.130967 1.753158 0.000000 6.194552 6.029680 6.598036 5.412402 5.130483 4.923038 5.645626 5.943172 3.626585 2.659180 2.145613 2.588157 1.098362 2.519757 3.044239 0.000000 6.666468 6.333345 6.985683 5.331064 4.973438 4.384949 5.881796 6.238618 4.386368 3.660349 2.373930 4.007485 1.419993 2.558265 2.633691 2.081311 0.000000 5.068539 5.062988 5.848061 4.322320 3.703716 3.363255 4.243338 4.445434 3.536987 2.676036 2.141445 3.179377 1.097169 3.044122 2.452536 1.765710 2.084477 0.000000 7.230163 7.033260 7.749685 6.056871 5.533073 4.881374 6.343596 6.553945 5.172859 4.359819 3.210298 4.637166 1.945454 3.451665 3.505965 2.319993 0.962539 2.321856 0.000000 4.775432 3.568939 3.253278 3.224226 4.397627 4.811340 5.175095 6.204566 2.401103 3.270719 3.435742 3.730199 4.939208 3.317746 3.156006 5.464875 5.537854 5.362884 6.474930 0.000000 5.757307 4.643993 4.194451 4.495078 5.605986 6.033095 6.258819 7.243053 2.813283 3.597992 3.903021 3.671037 5.368317 3.507956 3.986516 5.643682 6.010946 5.958941 6.930374 1.417069 0.000000 6.779547 5.578797 4.923624 5.516489 6.753085 7.203201 7.409474 8.439380 4.273989 5.104562 5.357470 5.162605 6.828661 4.881296 5.331320 7.121210 7.359005 7.433830 8.296603 2.393098 1.516275 0.000000 6.366593 5.324293 5.037707 4.990734 5.943505 6.216247 6.689495 7.618937 2.969636 3.495380 3.530037 3.425978 4.896495 2.873548 3.788710 5.084677 5.411899 5.648382 6.314853 2.069347 1.091223 2.171008 0.000000 5.393627 4.419179 3.917372 4.541185 5.601862 6.163800 6.030106 6.963616 2.518537 3.322115 4.017452 3.242395 5.414066 3.800175 4.260865 5.555832 6.276738 5.913459 7.142775 2.011424 1.090104 2.161687 1.767167 0.000000 8.109021 6.966124 6.309998 6.920525 8.102030 8.514327 8.738089 9.736077 5.279982 5.982019 6.211347 5.811662 7.588977 5.556855 6.373106 7.712185 8.070497 8.318027 8.973110 3.742251 2.540381 1.510143 2.696830 2.965609 0.000000 7.101334 5.829636 5.233138 5.583699 6.827186 7.173088 7.629344 8.683968 4.764226 5.575798 5.589184 5.767296 7.056329 5.071733 5.392626 7.472856 7.407611 7.671725 8.364180 2.545194 2.152747 1.088490 2.630627 3.044793 2.091644 0.000000 6.576488 5.397113 4.579538 5.570042 6.872342 7.454605 7.379711 8.414350 4.586606 5.509662 5.970765 5.598486 7.459946 5.648727 5.898380 7.760297 8.108704 7.952888 9.041019 2.791761 2.159949 1.088693 3.057654 2.402887 2.094689 1.769213 0.000000 9.048283 7.867235 7.088402 7.906788 9.169531 9.624529 9.780732 10.808887 6.580346 7.355442 7.608230 7.231635 9.019695 6.981522 7.673302 9.184639 9.472737 9.716470 10.390665 4.819612 3.812042 2.430059 4.130682 4.199678 1.492733 2.669315 2.515189 0.000000 8.140788 7.147082 6.490148 7.278481 8.383506 8.878262 8.841601 9.769952 5.211515 5.828663 6.310642 5.440609 7.593159 5.720717 6.683428 7.524885 8.257356 8.302328 9.099673 4.301212 2.921409 2.469659 3.016089 2.814595 1.492369 3.378373 2.751834 2.430773 0.000000 8.851267 7.702367 7.201505 7.416464 8.491348 8.728746 9.285544 10.261847 5.678368 6.211941 6.125191 6.014072 7.383631 5.270569 6.327112 7.488640 7.633375 8.245766 8.508135 4.212776 3.101926 2.471796 2.733526 3.763889 1.493828 2.590651 3.374625 2.425743 2.441089 0.000000 9.212156 7.966568 7.212556 7.892136 9.172142 9.563825 9.884444 10.939301 6.886540 7.682832 7.786100 7.679786 9.216404 7.148891 7.716321 9.491925 9.549091 9.907883 10.486539 4.858725 4.090737 2.622716 4.415921 4.686358 2.108289 2.400771 2.778373 1.086051 3.371278 2.659953 0.000000 10.009193 8.855210 8.090628 8.887780 10.120543 10.551167 10.729610 11.741204 7.362366 8.068628 8.300158 7.839774 9.651797 7.594252 8.455903 9.728041 10.072101 10.410641 10.963479 5.748249 4.627287 3.375595 4.771785 4.957777 2.107104 3.631410 3.538838 1.085977 2.661325 2.620800 1.782150 0.000000 8.770085 7.630681 6.755518 7.846973 9.146003 9.708062 9.629886 10.651408 6.642978 7.486818 7.918171 7.379902 9.361177 7.415898 7.964111 9.528201 9.940461 9.968324 10.861218 4.956437 4.022209 2.657949 4.564787 4.199386 2.108530 3.071800 2.277072 1.085869 2.634165 3.368058 1.782149 1.782706 0.000000 7.716486 6.797673 6.273442 6.861406 7.854148 8.302285 8.312727 9.191865 4.507061 4.997937 5.477218 4.511308 6.676051 4.876965 5.974861 6.529638 7.373795 7.412683 8.179796 4.011344 2.605989 2.746719 2.441442 2.385325 2.114965 3.671640 3.220877 3.374350 1.085633 2.640950 4.196434 3.626856 3.648163 0.000000 9.206062 8.228987 7.567306 8.353047 9.441962 9.911193 9.902476 10.816534 6.209795 6.758204 7.192552 6.284988 8.405409 6.525392 7.623280 8.256414 9.015684 9.169380 9.828809 5.342567 3.952994 3.400833 3.901594 3.876164 2.104442 4.179285 3.679069 2.609809 1.086195 2.680630 3.615465 2.374327 2.911621 1.776055 0.000000 7.759939 6.812643 6.053539 7.137396 8.282350 8.893077 8.601656 9.524088 5.228875 5.936740 6.622491 5.589985 7.940819 6.190838 6.949326 7.894094 8.734806 8.536522 9.579913 4.385192 3.133678 2.648074 3.542421 2.760278 2.108785 3.657475 2.489056 2.681926 1.086398 3.379443 3.654532 3.059874 2.423078 1.784892 1.782397 0.000000 9.045416 7.830171 7.347670 7.429495 8.524035 8.692578 9.423564 10.428285 6.057748 6.624072 6.374398 6.571631 7.651965 5.519237 6.410027 7.889970 7.757227 8.500407 8.653842 4.284256 3.461683 2.675726 3.172808 4.320050 2.108103 2.329100 3.584889 2.642787 3.378154 1.085919 2.412000 2.954264 3.642204 3.639534 3.658027 4.193875 0.000000 8.417240 7.334091 6.960631 6.965745 7.929067 8.105832 8.740675 9.670851 5.006740 5.412373 5.241691 5.166587 6.420882 4.328451 5.547766 6.476778 6.658627 7.327437 7.508783 3.880735 2.777842 2.725486 2.068435 3.423934 2.121417 2.943470 3.737697 3.375086 2.676735 1.084896 3.652736 3.616467 4.200660 2.414211 3.048175 3.653688 1.780509 0.000000 9.825892 8.704700 8.178305 8.461749 9.522168 9.760754 10.284065 11.244046 6.580335 7.060205 6.999251 6.751092 8.181603 6.101167 7.288346 8.183454 8.414284 9.085296 9.248528 5.260786 4.071430 3.402416 3.659957 4.591063 2.103224 3.582200 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3.656658 3.952872 2.569243 3.946150 4.980767 4.935763 3.616722 4.711647 5.741975 5.545141 4.659767 5.745351 5.447269 3.265944 3.216529 4.652482 1.234905 2.250967 0.000000 3.201226 2.129737 2.536763 1.030875 2.143333 2.546057 3.178803 4.208261 2.897989 3.464648 3.446565 4.393193 4.586561 3.963958 2.585503 5.446830 5.133479 4.528973 5.949674 2.551590 3.927195 4.858728 4.385735 4.205373 6.275807 4.782655 5.025468 7.241701 6.804495 6.669497 7.136396 8.224390 7.277614 6.435741 7.863332 6.766308 6.584091 6.253172 7.737366 2.539458 1.782723 3.729090 0.000000 C11H24N4O4 C1 1 C1 1 C1 1 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5355,2.7607,-1.0146;2.4294,2.5371,-.3314;1.491,3.0529,-.4631;2.5876,1.5619,.5859;3.8764,1.1209,.4859;4.2579,.3317,1.112;4.4472,1.8713,-.5036;5.459,1.8229,-.8748;1.0739,-.0712,-1.274;1.6461,-.8491,-1.5802;1.7617,-1.808,-.488;1.1464,-1.2749,-2.3528;2.8384,-2.8158,-.8005;.8285,-2.3433,-.2626;2.032,-1.2684,.4227;2.6126,-3.3205,-1.7496;2.8984,-3.7507,.2666;3.7983,-2.3005,-.9301;3.5898,-4.3887,.0633;-.4925,.626,.4069;-1.5836,.2015,-.3915;-2.8609,.8295,.1311;-1.6459,-.8879,-.4053;-1.3654,.5432,-1.4034;-4.1237,.176,-.3774;-2.9015,.7593,1.2166;-2.9239,1.8784,-.1535;-5.2814,1.0226,.0367;-4.1023,.0753,-1.8662;-4.2911,-1.1846,.2161;-5.2734,1.1167,1.1186;-6.1973,.5407,-.2923;-5.1814,1.9994,-.4268;-3.3119,-.6053,-2.1672;-5.0628,-.3092,-2.1972;-3.9307,1.0651,-2.2799;-4.3155,-1.0897,1.2976;-3.4647,-1.8193,-.0859;-5.2264,-1.6002,-.1471;-.3174,-.0462,1.6375;.6624,.3953,2.2697;-1.1142,-.9438,1.9278;1.862,1.1869,1.2148; 0.4525422 0.1759218 0.1520065 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= 812 809 811 812 812 MxSgAt= 43 MxSgA2= 43. 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. One-electron integral symmetry used in STVInt 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= 813 809 811 813 813 MxSgAt= 43 MxSgA2= 43. 1 -9.37753933e+00 -9.61558935e-01 -3.60985155e+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 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 -0.000002225 0.000002572 -0.000005766 -0.000001986 -0.000005338 -0.000004839 -0.000002985 0.000004197 -0.000007494 0.000001683 0.000039583 -0.000014238 -0.000006948 -0.000003725 -0.000005014 -0.000002896 0.000008314 0.000001479 -0.000005341 0.000005229 -0.000001618 -0.000003069 0.000003059 -0.000003835 0.000001481 0.000002063 -0.000000905 0.000001352 -0.000014349 0.000007639 -0.000000728 0.000012750 0.000004912 0.000004622 0.000001958 0.000000122 0.000000319 0.000001932 0.000008286 -0.000000867 -0.000003228 0.000007891 0.000002187 -0.000000977 0.000000605 0.000002462 -0.000002289 0.000006389 0.000004348 0.000001699 0.000009316 0.000001152 0.000000604 0.000006394 0.000001583 0.000001895 0.000011060 0.000011931 -0.000007485 0.000009848 -0.000017106 -0.000002586 -0.000012695 -0.000001070 0.000000585 -0.000003987 0.000001338 0.000000146 0.000005200 0.000003333 -0.000003206 -0.000002956 -0.000003035 0.000002497 0.000000973 -0.000000283 0.000000258 -0.000001542 0.000000246 -0.000000399 -0.000004550 0.000001452 -0.000002765 -0.000003783 0.000002720 -0.000005126 -0.000006469 0.000005945 -0.000000826 0.000002402 0.000000230 -0.000000469 -0.000002105 0.000003022 -0.000003076 -0.000002686 0.000000910 -0.000002453 -0.000007195 0.000001906 -0.000005370 -0.000000071 0.000004863 -0.000007545 -0.000002021 0.000003137 -0.000007054 -0.000005467 0.000001144 -0.000001683 0.000001870 0.000004105 -0.000000775 0.000004500 0.000002999 -0.000003948 0.000001900 -0.000011437 0.000003536 -0.000007572 0.000003969 0.000010260 0.000006034 -0.000001473 0.000001048 0.000001918 -0.000012992 -0.000019513 0.000008069 0.000039583 0.000006557 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.782442308723 -953.782442933057 -0.000000624334 -953.782442943743 -0.000000010686 -953.782442936763 0.000000006980 -953.782442960772 -0.000000024009 -953.782442961 5 9.498720351248e+02 -5.340782694225e+03 1.881792992820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT5532.700S 2025-06-10T16:37:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.717948 0.347870 0.134749 -0.385039 -0.068362 0.133768 0.084412 0.108597 0.204604 -0.576615 0.133978 0.199803 0.151950 0.036060 0.042751 0.030450 -0.637355 0.030474 0.369976 -0.519314 0.068088 -0.073420 0.107848 0.096699 0.103270 0.143830 0.115999 -0.136927 -0.166050 -0.166629 0.128481 0.122822 0.126010 0.131604 0.127587 0.133328 0.128483 0.131751 0.125244 0.881657 -0.791305 -0.745571 0.302392 -0.00000 -18.98506 -18.96060 -18.91752 -18.91720 -14.30912 -14.20336 -14.14803 -14.14636 -10.17114 -10.10357 -10.10074 -10.09511 -10.09385 -10.09273 -10.08380 -10.08164 -10.05940 -10.05870 -10.04806 -1.05795 -0.99015 -0.98742 -0.96907 -0.96544 -0.93754 -0.84296 -0.82350 -0.74094 -0.71045 -0.70839 -0.69269 -0.67980 -0.64298 -0.58176 -0.55802 -0.55510 -0.54064 -0.51929 -0.50948 -0.49368 -0.48922 -0.47589 -0.47235 -0.45207 -0.44642 -0.43183 -0.41976 -0.40984 -0.40383 -0.39652 -0.39170 -0.38777 -0.38270 -0.38131 -0.37630 -0.36962 -0.36679 -0.36613 -0.36535 -0.36045 -0.35887 -0.35724 -0.34278 -0.32199 -0.31068 -0.29750 -0.25894 -0.25380 -0.24942 -0.24356 -0.23846 -0.23534 -0.21504 -0.21102 -0.20251 0.00853 0.02305 0.03473 0.03760 0.04805 0.05559 0.05738 0.06289 0.06785 0.07250 0.07581 0.08346 0.08687 0.08971 0.09793 0.10529 0.11000 0.11125 0.11656 0.11893 0.12398 0.13161 0.13346 0.13656 0.13969 0.14125 0.14378 0.15038 0.15687 0.16319 0.16525 0.17339 0.17407 0.18577 0.18769 0.19436 0.20020 0.20545 0.21183 0.21724 0.22442 0.23363 0.23716 0.23985 0.24704 0.24904 0.25518 0.26140 0.26463 0.26815 0.27228 0.27916 0.28323 0.28617 0.29247 0.29796 0.30173 0.30553 0.31417 0.31580 0.32802 0.33196 0.33636 0.34405 0.34595 0.35094 0.35345 0.35662 0.36399 0.36898 0.37715 0.37983 0.38614 0.39144 0.39521 0.39829 0.39989 0.40790 0.41505 0.41746 0.41789 0.42097 0.42257 0.42593 0.43089 0.43261 0.43536 0.43749 0.44178 0.44451 0.44885 0.45375 0.45951 0.46157 0.46485 0.46951 0.47183 0.47538 0.47835 0.48470 0.49009 0.49582 0.49853 0.50625 0.51448 0.52342 0.52691 0.53320 0.53640 0.54305 0.54650 0.55577 0.56043 0.57293 0.57495 0.58272 0.58810 0.59544 0.59910 0.60802 0.61588 0.62453 0.63416 0.63803 0.65042 0.65713 0.65982 0.66875 0.67624 0.68686 0.69488 0.69724 0.70226 0.70856 0.72354 0.73302 0.74515 0.74890 0.75818 0.76269 0.77078 0.78007 0.79091 0.79715 0.80735 0.81480 0.83029 0.84309 0.84437 0.85211 0.85834 0.86382 0.86917 0.87076 0.87870 0.88257 0.89236 0.90177 0.91604 0.92755 0.93361 0.94689 0.95630 0.95974 0.97631 0.98353 0.99345 0.99968 1.00544 1.00838 1.02139 1.02281 1.03602 1.04670 1.06825 1.07321 1.07780 1.08919 1.10144 1.10668 1.11345 1.12422 1.13236 1.14282 1.15179 1.16126 1.17509 1.17898 1.19151 1.20002 1.21640 1.22540 1.23800 1.24824 1.25958 1.27112 1.30582 1.31949 1.32248 1.33778 1.34808 1.36118 1.37066 1.38604 1.39430 1.39679 1.40392 1.40824 1.42252 1.42697 1.43351 1.44111 1.44665 1.44842 1.46697 1.47379 1.48305 1.48651 1.49719 1.50324 1.51067 1.51454 1.52450 1.52938 1.53031 1.53662 1.54024 1.54865 1.55724 1.56219 1.56634 1.57038 1.57664 1.58056 1.58715 1.58899 1.59589 1.60721 1.60944 1.61638 1.62338 1.62921 1.63456 1.63947 1.64765 1.65932 1.66775 1.67303 1.69698 1.70731 1.71125 1.73124 1.73752 1.74901 1.75227 1.75904 1.76276 1.76851 1.78324 1.79991 1.81710 1.82159 1.82390 1.83278 1.84774 1.86559 1.87053 1.87577 1.88415 1.89077 1.89498 1.90780 1.92798 1.93728 1.94315 1.95580 1.95849 1.97010 1.97767 1.98568 1.99294 1.99678 2.01241 2.01943 2.02068 2.04177 2.04873 2.06139 2.06604 2.07509 2.08253 2.09703 2.10022 2.10819 2.11199 2.11982 2.13519 2.16251 2.16899 2.17882 2.20156 2.21195 2.21611 2.22232 2.22736 2.23907 2.25177 2.26117 2.26966 2.27475 2.28301 2.28763 2.29349 2.29781 2.30476 2.31519 2.32242 2.32416 2.33201 2.33767 2.34873 2.35922 2.36876 2.38264 2.39262 2.39575 2.40583 2.41315 2.41628 2.42663 2.44016 2.44524 2.45662 2.46844 2.47610 2.48609 2.48646 2.49594 2.51747 2.52831 2.53686 2.54505 2.54943 2.55540 2.56205 2.57589 2.58128 2.59647 2.60489 2.61458 2.61651 2.63153 2.64362 2.65185 2.65682 2.65989 2.66813 2.66922 2.67525 2.68419 2.69270 2.70331 2.71184 2.72594 2.72776 2.72895 2.76078 2.76472 2.77251 2.77964 2.78792 2.79328 2.80471 2.80939 2.82827 2.83683 2.84490 2.85016 2.86307 2.86637 2.88045 2.88754 2.90000 2.90255 2.90870 2.91115 2.91532 2.91875 2.92503 2.93403 2.94225 2.94915 2.95302 2.95889 2.97288 2.98593 2.99244 3.01090 3.01554 3.02373 3.03534 3.04399 3.06277 3.07068 3.07740 3.09323 3.09991 3.10666 3.12150 3.12523 3.12758 3.13314 3.13949 3.14658 3.15461 3.16546 3.17426 3.17653 3.18788 3.19478 3.20290 3.20839 3.22154 3.22978 3.24122 3.25882 3.26534 3.27214 3.28263 3.29194 3.29881 3.30126 3.32578 3.33592 3.34121 3.34663 3.35874 3.36126 3.37077 3.37219 3.38012 3.38758 3.39702 3.40201 3.41253 3.41453 3.43075 3.43450 3.44143 3.44694 3.45145 3.45511 3.46126 3.47534 3.48355 3.49854 3.50978 3.51774 3.52222 3.52876 3.54162 3.55015 3.55300 3.55534 3.56811 3.57468 3.57909 3.59190 3.59706 3.60326 3.61139 3.62022 3.63269 3.64476 3.65676 3.66224 3.67213 3.68857 3.70032 3.70494 3.72198 3.72304 3.74487 3.78270 3.78435 3.78940 3.79772 3.83798 3.84502 3.85266 3.87751 3.88375 3.89872 3.91001 3.93326 3.94208 3.96013 3.97505 3.98948 4.00987 4.01784 4.02237 4.05324 4.06659 4.09733 4.10901 4.11471 4.13543 4.13997 4.16696 4.17170 4.18862 4.21641 4.21961 4.23566 4.23963 4.25378 4.26388 4.31274 4.33194 4.34454 4.34854 4.35243 4.36535 4.37358 4.38726 4.40265 4.41566 4.44802 4.46766 4.49490 4.51102 4.52384 4.53766 4.55303 4.59971 4.60498 4.61406 4.64663 4.69289 4.71585 4.73515 4.74503 4.78820 4.79640 4.85652 4.86712 4.89210 4.89857 4.93396 4.94494 4.98941 4.99975 5.03546 5.04313 5.05432 5.17996 5.19518 5.19558 5.20856 5.23533 5.25630 5.29125 5.30100 5.31444 5.32132 5.32829 5.32947 5.33372 5.33732 5.34514 5.36201 5.37121 5.37796 5.39208 5.39403 5.39940 5.40982 5.42322 5.43894 5.44456 5.48826 5.49730 5.50693 5.51627 5.55715 5.56572 5.57407 5.58905 5.59774 5.63647 5.65856 5.67917 5.70036 5.70965 5.71903 5.77295 5.77719 5.81208 5.84567 5.85695 5.87654 5.89494 5.92650 5.95574 5.98182 6.04830 6.06408 6.08529 6.11107 6.12196 6.18625 6.32895 6.33887 6.35130 6.40477 6.52057 6.54589 6.57898 6.58238 6.60261 6.67448 6.74828 6.83733 6.84521 6.86887 6.87277 6.96741 7.03478 7.05930 7.11225 7.11998 7.14597 7.31101 7.32498 7.38654 7.41050 7.62618 7.66222 22.48821 22.48994 22.52885 22.54105 22.54868 22.62102 22.64429 22.72230 22.94890 22.96445 23.72185 32.17806 32.37931 32.53937 32.71148 43.97139 44.12394 44.16108 44.42243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.717955 0.347863 0.134753 -0.385069 -0.068335 0.133768 0.084391 0.108594 0.204598 -0.576634 0.133988 0.199806 0.151952 0.036068 0.042756 0.030450 -0.637359 0.030470 0.369978 -0.519297 0.068123 -0.073437 0.107826 0.096696 0.103270 0.143838 0.116003 -0.136917 -0.166025 -0.166669 0.128480 0.122819 0.126010 0.131596 0.127587 0.133325 0.128490 0.131763 0.125246 0.881635 -0.791309 -0.745554 0.302416 -0.00000 -9.37701902e+00 -9.61261180e-01 -3.60951301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -23.8340 -2.4433 -9.1745 25.6554 -43.3442 -122.6927 -132.7828 -31.1619 18.8232 15.3631 56.2623 -23.0861 -33.1763 -31.1619 18.8232 15.3631 -451.5582 -85.6986 -49.6490 -54.5744 -90.4225 -10.4244 -56.5233 -11.4743 -9.3138 28.9337 -4631.0396 -2051.3308 -1053.5976 -564.7621 262.9012 -496.6574 138.7415 83.4153 48.8325 -1393.1295 -1256.1701 -550.9164 108.3138 42.3556 -84.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -953.782443 7.387E-9 4.751E-6 47.0189758,-31.2191801,-15.7997957,16.1361271,4.9363558,13.6807601 C01 [X(C11H24N4O4)] -7.8045876 -4.517608 -4.5343934 -0.000001859 0.000003500 -0.000008562 -0.000005642 0.000003522 -0.000001113 -0.000003707 0.000001829 -0.000006254 -0.000009150 -0.000016570 0.000003437 -0.000003928 0.000007519 0.000001899 -0.000004570 0.000005914 0.000002134 -0.000001839 0.000002840 -0.000006593 -0.000003645 0.000003218 -0.000003932 0.000001983 -0.000001851 0.000001782 0.000000242 -0.000002157 0.000003933 -0.000004308 -0.000001960 -0.000001792 0.000005431 -0.000003155 0.000002003 0.000003244 -0.000001008 0.000004531 0.000001854 0.000001469 0.000004822 0.000001835 0.000005657 0.000011305 0.000004043 -0.000001373 0.000007593 -0.000000738 0.000002388 0.000010426 0.000000341 0.000001105 0.000005254 0.000001506 0.000002479 0.000010497 0.000007326 0.000000347 0.000003813 0.000002223 0.000002706 0.000000571 0.000002174 -0.000001507 -0.000002328 0.000001360 -0.000002803 -0.000000642 0.000003180 -0.000001352 -0.000000258 0.000002976 -0.000005201 0.000000079 -0.000001612 0.000003808 -0.000000698 -0.000002345 -0.000002755 -0.000006742 0.000000639 -0.000002800 -0.000003226 -0.000000449 -0.000004888 -0.000001446 -0.000000811 -0.000004690 -0.000000345 -0.000001120 -0.000000303 -0.000003848 0.000000551 -0.000004986 -0.000003433 -0.000000109 -0.000003780 -0.000005561 0.000007065 -0.000006283 -0.000001253 0.000004358 -0.000006468 -0.000000975 0.000002567 -0.000004392 -0.000004547 -0.000000626 0.000001960 0.000001364 0.000001964 -0.000002409 0.000002805 0.000003096 -0.000002530 0.000001898 -0.000004756 0.000003460 -0.000003398 -0.000004387 0.000006438 -0.000008116 -0.000000538 0.000004624 0.000007041 -0.000003820 0.000020439 -0.000012124 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9559,4.4505,.3748;1.1888,3.4927,.8587;.1115,3.4609,.8084;1.9071,2.5151,1.4468;3.224,2.8582,1.3305;4.0111,2.2334,1.7183;3.2364,4.0543,.6692;4.091,4.6509,.3905;1.2996,.9904,-.9457;2.1622,.7562,-1.4224;2.8511,-.2834,-.6671;1.8894,.3917,-2.3282;4.2617,-.4392,-1.1756;2.3524,-1.2625,-.6971;2.8818,.0117,.3844;4.2476,-.6717,-2.249;4.8886,-1.4806,-.4416;4.8018,.5086,-1.0584;5.7895,-1.5725,-.768;-.2486,.2291,.7243;-1.0281,-.432,-.2573;-2.3951,-.7477,.3178;-.5196,-1.3321,-.6065;-1.1068,.2615,-1.0946;-3.1774,-1.7688,-.4732;-2.299,-1.1545,1.3228;-3.0154,.1459,.3606;-4.5648,-1.8148,.0757;-3.2366,-1.3864,-1.9145;-2.5654,-3.1248,-.3377;-4.5125,-2.0638,1.1315;-5.1246,-2.5738,-.4626;-5.0246,-.8403,-.0588;-2.2379,-1.4315,-2.3378;-3.8849,-2.0899,-2.429;-3.6378,-.3797,-1.9916;-2.5412,-3.3897,.7151;-1.5599,-3.1143,-.7448;-3.179,-3.8303,-.8901;.3548,-.5922,1.7031;1.0163,.0755,2.5224;.1651,-1.8107,1.6365;1.5374,1.6491,1.8664; Gaussian 16 GINC-C0165 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9559,4.4505,.3748;1.1888,3.4927,.8587;.1115,3.4609,.8084;1.9071,2.5151,1.4468;3.224,2.8582,1.3305;4.0111,2.2334,1.7183;3.2364,4.0543,.6692;4.091,4.6509,.3905;1.2996,.9904,-.9457;2.1622,.7562,-1.4224;2.8511,-.2834,-.6671;1.8894,.3917,-2.3282;4.2617,-.4392,-1.1756;2.3524,-1.2625,-.6971;2.8818,.0117,.3844;4.2476,-.6717,-2.249;4.8886,-1.4806,-.4416;4.8018,.5086,-1.0584;5.7895,-1.5725,-.768;-.2486,.2291,.7243;-1.0281,-.432,-.2573;-2.3951,-.7477,.3178;-.5196,-1.3321,-.6065;-1.1068,.2616,-1.0946;-3.1774,-1.7688,-.4732;-2.299,-1.1545,1.3228;-3.0154,.1459,.3606;-4.5648,-1.8148,.0757;-3.2366,-1.3864,-1.9145;-2.5654,-3.1248,-.3377;-4.5125,-2.0638,1.1315;-5.1246,-2.5738,-.4626;-5.0246,-.8403,-.0588;-2.2379,-1.4315,-2.3378;-3.8849,-2.0899,-2.429;-3.6378,-.3797,-1.9916;-2.5412,-3.3897,.7151;-1.5599,-3.1143,-.7448;-3.179,-3.8303,-.8901;.3548,-.5922,1.7031;1.0163,.0755,2.5224;.1651,-1.8107,1.6365;1.5374,1.6491,1.8664; Checking optimization 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 17 20 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 9 43 6 7 8 10 43 11 12 13 14 15 16 17 18 41 19 21 40 43 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3191 1.3723 1.079 1.3481 1.3659 2.9014 1.0309 1.0772 1.3667 1.0788 1.013 2.898 1.458 1.0139 1.5076 1.0992 1.0925 1.0984 1.42 1.0972 2.8381 0.9625 1.4171 1.4131 2.5516 1.5163 1.0912 1.0901 1.5101 1.0885 1.0887 1.4927 1.4924 1.4938 1.0861 1.086 1.0859 1.0856 1.0862 1.0864 1.0859 1.0849 1.0859 1.2469 1.2349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 13 21 21 40 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 15 9 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 43 7 3 4 4 5 9 43 9 43 6 7 7 5 8 8 43 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 41 19 40 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 40 20 104.7326 125.8027 112.1271 122.0701 107.1231 84.8223 126.5594 105.2844 126.2596 121.8784 105.6519 132.4696 110.3643 121.6031 128.0325 116.0582 108.869 105.9269 109.4926 109.938 113.9965 108.6188 108.8588 109.0392 106.2387 109.8494 108.3324 109.5923 110.8267 107.0722 111.1613 135.4417 107.9382 116.3278 162.6885 73.4129 109.2896 110.5003 105.9604 111.6982 111.0177 108.2191 114.1538 110.3939 110.962 106.0601 106.2864 108.7052 108.0423 110.6796 110.7364 109.0371 108.6281 109.6612 108.6546 108.5658 108.6834 110.2704 110.2786 110.3351 109.2315 108.3688 108.6991 109.724 110.5229 110.2502 108.5744 109.6861 108.1903 110.2094 110.3201 109.8215 111.7413 118.07 130.1887 80.8942 51.8085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 A80 A81 4 4 4 4 9 43 9 43 10 20 10 20 40 9 40 9 -1 -1 -2 -2 190.5106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 131.7546 259.5537 213.6427 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 43 43 2 2 5 5 2 2 5 5 4 4 6 6 43 43 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 13 14 11 16 18 11 40 40 40 43 43 43 21 21 43 43 21 40 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 42 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 40 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 20 20 20 20 7 7 7 7 10 10 43 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 41 21 21 21 21 21 21 40 40 40 40 43 43 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 9 43 5 9 43 6 7 6 7 6 7 11 12 11 12 21 40 21 40 1 8 1 8 11 12 20 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 41 41 41 19 19 19 40 22 23 24 22 23 24 41 42 41 42 9 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 15 -179.7517 0.2276 -0.0466 -179.9674 -0.3227 -104.744 -177.6839 179.6575 75.2362 2.2963 -179.6223 0.272 -90.4074 89.4869 -2.2509 177.6433 -176.3652 -32.6389 76.5311 -139.7427 53.6093 -162.7471 -71.6291 72.0144 -0.1423 179.7721 179.736 -0.3497 52.1626 169.8239 -138.4428 -167.7011 69.7612 -48.4664 76.9199 -45.6178 -163.8454 -57.3417 -178.5282 60.0319 68.1831 -53.0034 -174.4433 -176.319 62.4945 -58.9453 75.7375 -164.4659 -47.2939 -179.7494 59.6698 -59.2813 11.3687 80.1098 -43.192 -160.1993 -158.7438 77.9544 -39.0529 -179.8918 0.0459 15.5185 -164.5437 -4.8843 121.9494 -164.0517 -44.6989 75.8866 -41.4632 77.8897 -161.5248 79.4248 -161.2223 -40.6369 -171.0743 -51.7583 70.0746 67.1552 -173.5288 -51.6959 -48.4256 70.8904 -167.2768 -57.943 -177.8852 62.0777 -178.2935 61.7643 -58.2727 62.2403 -57.702 -177.739 65.9092 -174.5882 -54.7592 -175.3763 -55.8737 63.9553 -56.5532 62.9494 -177.2216 58.1926 -62.2905 177.9309 -60.3036 179.2133 59.4347 -179.3788 60.138 -59.6405 -79.3509 100.721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00045 0.00080 0.00145 0.00178 0.00189 0.00201 0.00245 0.00266 0.00321 0.00358 0.00376 0.00402 0.00464 0.00496 0.00731 0.00853 0.00963 0.01048 0.01220 0.01364 0.01599 0.01735 0.01994 0.02324 0.02496 0.03579 0.03727 0.04086 0.04138 0.04281 0.04517 0.04541 0.04574 0.04603 0.04612 0.04636 0.04681 0.04818 0.04879 0.04946 0.05067 0.05168 0.05388 0.06058 0.06212 0.06289 0.06800 0.07271 0.07498 0.08260 0.08554 0.09490 0.09899 0.10096 0.10639 0.11543 0.11675 0.12068 0.12439 0.12522 0.13536 0.13643 0.14059 0.14152 0.14606 0.14889 0.15052 0.16409 0.16421 0.16987 0.17101 0.17290 0.17700 0.19361 0.19444 0.19936 0.23126 0.23569 0.24171 0.25255 0.25622 0.27674 0.29526 0.29809 0.29983 0.31009 0.31535 0.31788 0.31806 0.31971 0.32161 0.33268 0.33989 0.34226 0.34707 0.34877 0.35283 0.35448 0.35467 0.35519 0.35551 0.35576 0.35583 0.35632 0.35669 0.36758 0.36907 0.37059 0.37426 0.37556 0.38605 0.38817 0.40938 0.41661 0.42700 0.44130 0.44249 0.47039 0.52216 0.56855 0.57519 0.78722 Angle between quadratic step and forces= 85.08 degrees. 1 2 3 0.00127771 0.00000188 0.00000000 0.00000125 0.00000047 0.00000047 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 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 2.49281 2.59336 2.03894 2.54759 2.58113 5.48280 1.94807 2.03557 2.58274 2.03866 1.91433 5.47641 2.75514 1.91591 2.84886 2.07712 2.06462 2.07561 2.68341 2.07335 5.36332 1.81894 2.67792 2.67038 4.82181 2.86532 2.06210 2.06000 2.85373 2.05695 2.05733 2.82084 2.82018 2.82295 2.05234 2.05219 2.05200 2.05154 2.05261 2.05299 2.05209 2.05016 2.05210 2.35621 2.33363 1.82793 2.19567 1.95699 2.13053 1.86965 1.48043 2.20888 1.83756 2.20365 2.12718 1.84397 2.31203 1.92622 2.12237 2.23459 2.02560 1.90012 1.84877 1.91101 1.91878 1.98961 1.89576 1.89994 1.90309 1.85422 1.91723 1.89076 1.91275 1.93429 1.86876 1.94013 2.36390 1.88388 2.03030 2.83945 1.28130 1.90746 1.92859 1.84936 1.94950 1.93762 1.88878 1.99236 1.92674 1.93665 1.85110 1.85505 1.89726 1.88569 1.93172 1.93272 1.90306 1.89592 1.91395 1.89638 1.89483 1.89688 1.92458 1.92472 1.92571 1.90645 1.89139 1.89716 1.91505 1.92899 1.92423 1.89498 1.91438 1.88828 1.92352 1.92545 1.91675 1.95025 2.06071 2.27222 1.41187 0.90423 3.32504 2.29955 4.53007 3.72877 -3.13726 0.00397 -0.00081 -3.14102 -0.00563 -1.82813 -3.10117 3.13561 1.31312 0.04008 -3.13500 0.00475 -1.57791 1.56184 -0.03929 3.10046 -3.07815 -0.56966 1.33572 -2.43897 0.93566 -2.84047 -1.25016 1.25689 -0.00248 3.13761 3.13699 -0.00610 0.91041 2.96399 -2.41628 -2.92694 1.21756 -0.84590 1.34250 -0.79618 -2.85964 -1.00080 -3.11590 1.04776 1.19002 -0.92508 -3.04461 -3.07735 1.09074 -1.02879 1.32187 -2.87047 -0.82543 -3.13722 1.04143 -1.03465 0.19842 1.39818 -0.75384 -2.79601 -2.77060 1.36056 -0.68160 -3.13970 0.00080 0.27085 -2.87183 -0.08525 2.12842 -2.86324 -0.78014 1.32447 -0.72367 1.35943 -2.81914 1.38622 -2.81386 -0.70925 -2.98581 -0.90335 1.22303 1.17208 -3.02865 -0.90226 -0.84519 1.23727 -2.91953 -1.01130 -3.10468 1.08346 -3.11181 1.07799 -1.01705 1.08630 -1.00709 -3.10213 1.15033 -3.04714 -0.95573 -3.06089 -0.97518 1.11623 -0.98704 1.09867 -3.09310 1.01565 -1.08717 3.10548 -1.05250 3.12786 1.03733 -3.13075 1.04961 -1.04092 -1.38494 1.75791 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1555.3316521389 43 43 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. 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AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5355,2.7607,-1.0146;2.4294,2.5371,-.3314;1.491,3.0529,-.4631;2.5876,1.5619,.5859;3.8764,1.1209,.4859;4.2579,.3317,1.112;4.4472,1.8713,-.5036;5.459,1.8229,-.8748;1.0739,-.0712,-1.274;1.6461,-.8491,-1.5802;1.7617,-1.808,-.488;1.1464,-1.2749,-2.3528;2.8384,-2.8158,-.8005;.8285,-2.3433,-.2626;2.032,-1.2684,.4227;2.6126,-3.3205,-1.7496;2.8984,-3.7507,.2666;3.7983,-2.3005,-.9301;3.5898,-4.3887,.0633;-.4925,.626,.4069;-1.5836,.2015,-.3915;-2.8609,.8295,.1311;-1.6459,-.8879,-.4053;-1.3654,.5432,-1.4034;-4.1237,.176,-.3774;-2.9015,.7593,1.2166;-2.9239,1.8784,-.1535;-5.2814,1.0226,.0367;-4.1023,.0753,-1.8662;-4.2911,-1.1846,.2161;-5.2734,1.1167,1.1186;-6.1973,.5407,-.2923;-5.1814,1.9994,-.4268;-3.3119,-.6053,-2.1672;-5.0628,-.3092,-2.1972;-3.9307,1.0651,-2.2799;-4.3155,-1.0897,1.2976;-3.4647,-1.8193,-.0859;-5.2264,-1.6002,-.1471;-.3174,-.0462,1.6375;.6624,.3953,2.2697;-1.1142,-.9438,1.9278;1.862,1.1869,1.2148; 0.4525422 0.1759218 0.1520065 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. One-electron integral symmetry used in STVInt 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= 813 809 811 813 813 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.782442944619 -953.782442945 1 9.498720019416e+02 -5.340782661394e+03 1.881792993188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 13102 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.65D+02 4.18D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 3.85D+01 1.32D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 6.15D-01 5.78D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 7.63D-03 5.84D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 3.86D-05 4.51D-04. 127 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.07D-07 1.52D-05. 53 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 2.56D-10 8.79D-07. 4 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 4.48D-13 3.74D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 2.51D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.79D-15 Solved reduced A of dimension 832 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.739 0.460 227.268 2.134 -20.530 229.537 289.701 3.113 262.526 -1.895 -29.170 266.127 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT39367.900S 2025-06-10T17:01:42.000 -18.98506 -18.96060 -18.91752 -18.91720 -14.30912 -14.20336 -14.14803 -14.14636 -10.17113 -10.10357 -10.10074 -10.09511 -10.09385 -10.09273 -10.08380 -10.08164 -10.05940 -10.05870 -10.04806 -1.05795 -0.99015 -0.98742 -0.96907 -0.96544 -0.93754 -0.84296 -0.82350 -0.74094 -0.71045 -0.70839 -0.69269 -0.67980 -0.64298 -0.58176 -0.55802 -0.55510 -0.54064 -0.51929 -0.50948 -0.49368 -0.48922 -0.47589 -0.47235 -0.45207 -0.44642 -0.43183 -0.41976 -0.40984 -0.40383 -0.39652 -0.39170 -0.38777 -0.38270 -0.38131 -0.37630 -0.36962 -0.36679 -0.36613 -0.36535 -0.36045 -0.35887 -0.35724 -0.34278 -0.32199 -0.31068 -0.29750 -0.25894 -0.25380 -0.24942 -0.24356 -0.23846 -0.23534 -0.21504 -0.21102 -0.20251 0.00853 0.02305 0.03473 0.03760 0.04805 0.05559 0.05738 0.06289 0.06785 0.07250 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7.38654 7.41050 7.62618 7.66222 22.48821 22.48994 22.52885 22.54105 22.54868 22.62102 22.64429 22.72230 22.94889 22.96445 23.72185 32.17806 32.37932 32.53937 32.71148 43.97139 44.12394 44.16109 44.42243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.717945 0.347859 0.134753 -0.385069 -0.068344 0.133769 0.084392 0.108594 0.204597 -0.576633 0.133989 0.199806 0.151952 0.036068 0.042756 0.030450 -0.637358 0.030470 0.369978 -0.519298 0.068121 -0.073437 0.107826 0.096696 0.103272 0.143838 0.116003 -0.136917 -0.166024 -0.166670 0.128480 0.122819 0.126010 0.131596 0.127586 0.133324 0.128490 0.131763 0.125246 0.881635 -0.791308 -0.745553 0.302416 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.717945 0.482612 -0.082653 0.065425 0.192986 -0.172230 0.212813 0.212872 -0.267380 -0.519298 0.272643 0.186404 0.103272 0.240392 0.226483 0.218830 0.881635 -0.791308 -0.745553 -0.00000 -9.37701572e+00 -9.61243547e-01 -3.60953125e+00 2.56739415e+02 4.59667996e-01 2.27267717e+02 2.13384236e+00 -2.05300413e+01 2.29537441e+02 -6.7802 -0.0006 -0.0003 0.0003 6.0631 14.1091 14.9161 27.7576 31.0658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0110 26.7476 30.7008 38.9273 42.7723 47.2053 56.1634 59.3399 71.4906 81.6712 88.5961 97.0043 102.8222 118.1548 152.7947 154.0415 162.0577 217.2358 235.6002 250.1741 256.6952 288.4147 298.9803 309.3899 317.6186 356.7508 369.9033 393.9664 444.8206 461.1239 487.7512 503.1759 618.6028 637.5988 677.8645 684.9663 759.1251 769.3695 806.3460 811.2848 815.2375 832.5282 854.7960 858.8959 886.8260 912.0468 922.1727 927.5547 935.3214 953.3536 974.7508 978.5272 1060.5913 1069.9055 1071.7570 1082.8716 1087.2312 1088.3883 1091.6068 1111.1404 1116.6248 1150.0434 1166.7878 1180.5567 1188.1754 1201.9822 1232.3347 1242.4407 1251.9984 1281.7848 1288.0658 1304.1776 1306.4150 1326.2439 1338.0203 1359.8082 1359.9921 1376.9020 1397.6506 1427.3957 1432.1664 1446.1294 1456.8648 1462.9474 1463.8615 1464.5066 1468.7670 1472.2696 1478.8846 1481.1421 1486.9066 1492.2594 1499.4785 1503.3204 1517.6399 1528.7616 1570.8767 1634.6967 1709.0802 2981.7368 2990.3573 3037.4361 3073.2284 3084.3320 3085.3613 3088.9231 3094.6283 3098.1366 3131.7791 3169.5615 3179.9978 3202.4844 3205.5108 3205.7736 3208.1252 3209.4389 3216.8630 3238.7078 3244.6918 3270.1609 3483.4459 3565.6950 3809.4030 4.9564 6.0003 5.5612 5.9163 4.4537 3.9400 3.5877 4.3791 3.2206 4.7888 3.1918 5.5012 2.5598 5.8368 5.1980 3.5154 3.0860 1.6662 1.1078 1.2493 1.4969 1.1609 1.0612 2.2988 3.0075 2.7835 2.5775 2.5833 2.2283 2.8153 5.1145 2.7515 6.7959 3.4446 4.7701 3.7517 1.2320 2.8855 2.8211 1.3010 2.3844 1.3825 1.5050 2.9660 1.3040 5.6464 2.9843 2.0269 1.5059 2.5872 2.5371 1.9211 4.7812 1.8826 1.7175 1.5163 2.0109 2.4661 2.0670 1.6021 1.4101 1.4774 1.5328 5.5322 1.5677 1.2991 1.5095 1.1709 1.9152 1.6578 1.9752 2.4169 1.7675 1.3032 1.1786 3.4768 1.2018 1.3556 1.3416 1.1461 1.2041 1.2356 1.1395 1.0356 1.0397 1.0655 2.6717 1.5652 1.0960 1.0866 1.0798 1.0726 1.0952 1.0891 3.1721 1.0858 2.3640 1.0890 12.2466 1.0694 1.0576 1.1035 1.0585 1.0942 1.0316 1.0315 1.0337 1.0590 1.1050 1.1087 1.0979 1.1082 1.1094 1.1084 1.1083 1.1081 1.1070 1.0913 1.0969 1.1056 1.0513 1.0911 1.0667 0.0005 0.0025 0.0031 0.0053 0.0048 0.0052 0.0067 0.0091 0.0097 0.0188 0.0148 0.0305 0.0159 0.0480 0.0715 0.0491 0.0478 0.0463 0.0362 0.0461 0.0581 0.0569 0.0559 0.1296 0.1788 0.2087 0.2078 0.2362 0.2598 0.3527 0.7169 0.4104 1.5322 0.8251 1.2914 1.0371 0.4183 1.0063 1.0807 0.5045 0.9337 0.5646 0.6479 1.2892 0.6042 2.7673 1.4953 1.0275 0.7762 1.3854 1.4203 1.0838 3.1687 1.2697 1.1624 1.0476 1.4005 1.7212 1.4512 1.1654 1.0359 1.1513 1.2295 4.5428 1.3040 1.1058 1.3506 1.0650 1.7688 1.6047 1.9308 2.4220 1.7773 1.3505 1.2432 3.7878 1.3096 1.5142 1.5441 1.3758 1.4551 1.5224 1.4250 1.3058 1.3126 1.3465 3.3958 1.9989 1.4123 1.4044 1.4065 1.4073 1.4508 1.4502 4.3047 1.4952 3.4370 1.7146 21.0761 5.6017 5.5722 5.9983 5.8904 6.1331 5.7857 5.7990 5.8325 5.9886 6.3857 6.5622 6.5413 6.6961 6.7161 6.7114 6.7205 6.7252 6.7496 6.7446 6.8039 6.9662 7.5159 8.1736 9.1201 5.4760 6.3382 5.8593 1.1463 9.3301 0.9530 0.2738 8.0592 1.7159 10.8192 1.3934 2.9107 5.4203 5.3405 54.7749 19.6800 11.3702 2.5923 218.0159 12.3049 11.2639 1.4541 0.0040 53.6692 5.3174 2.0489 2.4961 3.0962 0.5323 3.3406 2.3290 1.2723 2.8099 14.0166 6.2916 34.0276 67.6069 2.1550 55.7654 116.2867 27.8356 71.6721 40.3869 254.1591 156.1814 12.9933 77.5473 74.7737 74.9398 36.2812 48.0859 15.6139 208.2903 64.7167 74.1935 47.6411 66.2229 4.5050 141.5677 26.4977 30.4624 3.0089 7.9579 1.5788 5.2259 11.3272 12.8554 49.0435 1.4909 6.6709 9.4678 205.6267 193.5193 3.1894 9.2890 16.5630 3.4296 30.0875 12.6880 0.6074 5.4168 19.6718 9.5438 0.0306 0.6027 5.3128 31.0721 4.9535 6.8648 13.9901 40.3200 46.7469 2.3871 51.9364 35.3276 5.6107 19.8100 33.4242 1448.9420 106.9642 113.2315 81.1707 39.4747 63.7173 8.8852 8.3931 9.7302 11.8702 12.5718 5.5178 1881.9792 2.0193 1.5586 1.3104 5.1322 2.6483 2.2295 7.1240 0.4252 3.0267 8.8197 24.9524 76.4628 0.19 0.08 0.12 0.15 0.09 0.05 0.18 0.13 0.03 0.06 0.03 0.00 0.05 -0.02 0.04 -0.01 -0.08 0.01 0.13 0.01 0.11 0.15 -0.01 0.15 -0.13 -0.11 -0.28 -0.01 -0.07 -0.16 -0.06 0.00 -0.09 0.14 -0.17 -0.20 0.00 0.02 0.05 -0.05 -0.02 -0.13 -0.14 0.07 -0.10 0.09 -0.05 0.07 -0.04 0.09 0.12 -0.00 0.04 0.09 0.01 0.11 0.23 -0.03 -0.03 -0.12 -0.06 -0.02 -0.08 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