Gaussian 16 GINC-VELLON APULGAR Optimization bialaphos CONF89 water EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 86 86 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C11H22N3O6P)] C1[X(C11H22N3O6P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 301.1079609999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9117,-1.4324,.5512;2.5958,.057,.0448;2.2014,-1.8198,1.8288;-1.7835,-1.5013,-.7941;.1732,1.0432,-.3215;-2.5065,5.1532,-1.0837;-3.4784,3.9811,.5515;-.5297,-1.2953,1.0618;-.7044,-4.109,-1.1958;-1.8763,1.855,.123;1.1533,-2.5189,-1.422;.0286,-3.0629,-.5102;2.5615,-2.5535,-.8314;-.8532,-1.8936,-.0918;-1.1079,-.0272,1.4261;4.6973,-1.3998,.7303;-.8845,.9925,.3146;-.4685,.4841,2.7107;-1.8259,2.9213,-.8491;-2.271,2.4563,-2.2362;-2.6953,4.0606,-.3633;1.1704,-3.1424,-2.317;.9272,-1.5095,-1.7743;.4735,-3.5078,.3828;3.2792,-2.307,-1.6181;2.8085,-3.5638,-.4936;-2.1823,-.1439,1.5908;.3332,-1.5745,1.5274;5.1851,-1.0858,-.1913;5.0543,-2.3963,.989;4.9782,-.7152,1.5308;-1.159,-3.7125,-2.0111;-1.4532,-4.4397,-.5982;-.9153,1.431,3.0081;-.6287,-.2286,3.5189;.6047,.6329,2.59;-.7995,3.2895,-.9086;-2.7333,1.7282,.6431;1.6378,.3125,-.0414;-1.655,1.6168,-2.5546;-3.3121,2.1342,-2.2273;-2.1584,3.2501,-2.9724;-3.0896,5.866,-.7774; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011689/Gau-17522.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011689/" chk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization bialaphos CONF89 water 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6046 1.5122 1.8142 1.7948 0.9952 1.2298 1.2353 1.3223 0.9706 1.2069 1.3391 1.4405 1.0195 1.4497 1.0142 1.0136 1.3282 1.4438 1.0105 1.5467 1.5274 1.0909 1.0928 1.5232 1.0923 1.0931 1.0935 1.5248 1.5234 1.0932 1.0891 1.0896 1.0901 1.0884 1.0894 1.0902 1.5292 1.5132 1.092 1.0889 1.0898 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 114.3279 107.16 102.1506 113.2615 112.8079 106.22 117.0714 110.4327 120.9414 118.3984 117.7277 108.9519 109.2781 105.6924 123.4132 118.5264 117.9553 115.75 107.0996 111.3791 106.8464 109.6528 105.4696 110.0364 113.0233 107.3782 108.2331 109.2125 108.9002 117.3001 106.4004 106.9669 108.7864 110.407 106.4013 122.1531 121.7295 116.0864 110.2157 109.8937 109.7963 109.1904 108.9781 108.7377 111.4978 109.455 109.9419 108.5294 108.9588 108.3921 122.5734 121.8859 115.4705 110.4944 110.1387 111.4473 107.8266 108.396 108.4332 112.0859 108.652 108.5705 110.6645 109.0669 107.6808 109.5762 111.1306 111.2027 108.3557 107.8173 108.6558 124.0617 111.4154 124.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 7 -51.8897 74.4954 -174.0648 -57.202 64.7825 178.2064 69.814 -168.2015 -54.7776 -165.8195 -43.8349 69.589 -54.8479 -174.938 66.1066 -178.0562 61.8537 -57.1017 57.2968 -62.7934 178.2512 -0.6277 178.3023 -10.676 167.3328 -170.8599 7.1489 -54.1474 -174.53 65.9101 106.1649 -14.2177 -133.7777 -63.4733 57.6473 177.7655 -178.5018 -57.3811 62.737 0.6811 177.6846 176.8728 -6.1237 85.8239 -151.566 -34.7221 -90.3881 32.222 149.0658 -124.8755 111.176 -7.2457 -5.8615 -129.8099 111.7684 108.9804 -14.968 -133.3897 -68.6903 170.5665 54.1575 172.1566 51.4135 -64.9956 58.3242 -62.419 -178.828 -36.6372 145.3449 85.4994 -92.5185 -155.8804 26.1016 -38.8744 144.0996 81.9304 -95.0956 -159.4245 23.5495 -178.6462 -59.6223 60.7694 60.3526 179.3765 -60.2318 -58.4423 60.5817 -179.0267 -56.7438 62.9766 -175.8407 -178.2049 -58.4845 62.6982 63.5139 -176.7657 -55.583 168.8087 -12.2672 -67.7258 111.1984 51.3963 -129.6795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 946 623 2069.0876181983 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 602 RedAO= T EigKep= 3.38D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 Berny optimization. local minimum Step number 26 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00315 0.00372 0.00397 0.00452 0.00524 0.00539 0.00639 0.00955 0.01010 0.01243 0.01353 0.01523 0.01976 0.02137 0.02330 0.02682 0.03113 0.03358 0.03821 0.04309 0.04524 0.04699 0.04837 0.04896 0.04958 0.05140 0.05385 0.05437 0.05496 0.05668 0.05692 0.05769 0.05832 0.06025 0.06212 0.06338 0.06474 0.06613 0.06815 0.07133 0.08280 0.08689 0.08896 0.09165 0.11184 0.12770 0.13956 0.14380 0.15505 0.15759 0.15977 0.15983 0.15998 0.16006 0.16008 0.16012 0.16034 0.16042 0.16049 0.16149 0.16327 0.16624 0.17372 0.18035 0.18142 0.18406 0.18753 0.20578 0.21350 0.21861 0.22713 0.24303 0.24711 0.24957 0.25212 0.25547 0.26418 0.26758 0.27406 0.28225 0.29261 0.29721 0.30037 0.30434 0.31659 0.33072 0.34386 0.34450 0.34472 0.34508 0.34531 0.34568 0.34735 0.34805 0.34809 0.34847 0.34876 0.34900 0.34944 0.34983 0.35000 0.35311 0.37716 0.38343 0.39220 0.40813 0.41821 0.45104 0.45345 0.45364 0.46040 0.48956 0.53232 0.55457 0.57871 0.59727 0.64356 0.70811 0.86884 0.89486 0.99203 1.68032 -2.81049314e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.05540 2.87540 3.44147 3.39860 1.88617 2.34541 2.35201 2.53254 1.83801 2.29460 2.54554 2.75271 1.93317 2.76937 1.92419 1.92309 2.52462 2.75134 1.91347 2.94234 2.90377 2.06375 2.06685 2.89570 2.06101 2.06771 2.06830 2.89916 2.89239 2.06285 2.06208 2.06308 2.06347 2.06162 2.06346 2.06455 2.90666 2.86562 2.06264 2.06115 2.06426 2.06116 1.96918 1.86396 1.78656 1.96827 1.98195 1.88112 2.03109 1.90728 2.11736 2.05035 2.04326 1.89515 1.90217 1.84654 2.14292 2.07949 2.05869 2.01278 1.87351 1.92991 1.87535 1.91135 1.85300 1.92870 1.97137 1.87634 1.88305 1.91044 1.89322 2.03006 1.84355 1.86045 1.91128 1.93609 1.87448 2.13687 2.12004 2.02536 1.92403 1.91595 1.90545 1.90829 1.89398 1.91600 1.92278 1.90035 1.89875 1.91376 1.91736 1.91064 2.13398 2.12690 2.02142 1.92296 1.91672 1.93014 1.89528 1.89975 1.89842 1.95568 1.90032 1.89148 1.92984 1.90652 1.87800 1.90106 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-0.00005 -0.00005 -0.00005 -0.00010 -0.00008 0.00004 -0.00001 0.00002 0.00010 0.00008 0.00013 0.00008 0.00006 0.00011 0.00012 0.00010 0.00015 -0.00014 -0.00015 -0.00018 -0.00012 -0.00013 -0.00016 -0.00017 -0.00018 -0.00020 -0.00002 -0.00002 -0.00000 0.00000 -0.00003 -0.00002 -0.00013 -0.00013 -0.00011 -0.00010 -0.00008 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00007 0.00005 0.00006 0.00010 0.00008 0.00009 0.00009 0.00008 0.00009 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 -0.00013 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00008 -0.00001 -0.00002 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00003 0.00004 0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00070 0.00065 0.00066 0.00004 0.00005 0.00010 0.00002 0.00004 0.00008 0.00007 0.00008 0.00012 0.00008 0.00007 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00011 -0.00009 0.00011 0.00012 0.00000 0.00001 -0.00021 -0.00023 -0.00026 -0.00010 -0.00012 -0.00015 0.00003 0.00006 0.00005 0.00001 0.00003 0.00002 0.00012 0.00004 0.00000 -0.00008 -0.00014 -0.00024 -0.00016 -0.00002 -0.00012 -0.00004 0.00010 0.00010 0.00009 0.00008 0.00007 0.00007 0.00009 0.00009 0.00008 -0.00017 -0.00018 -0.00019 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00020 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00015 -0.00007 -0.00013 -0.00005 -0.00012 -0.00004 0.00003 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00003 0.00002 0.00003 0.00009 0.00008 0.00009 0.00007 0.00006 0.00007 -0.00049 -0.00047 -0.00055 -0.00053 -0.00056 -0.00053 3.05543 2.87537 3.44148 3.39858 1.88619 2.34542 2.35201 2.53258 1.83801 2.29459 2.54553 2.75270 1.93318 2.76936 1.92419 1.92309 2.52463 2.75134 1.91347 2.94235 2.90379 2.06375 2.06685 2.89572 2.06101 2.06770 2.06830 2.89921 2.89238 2.06286 2.06209 2.06308 2.06347 2.06163 2.06346 2.06456 2.90668 2.86563 2.06263 2.06116 2.06427 2.06116 1.96922 1.86388 1.78656 1.96826 1.98196 1.88116 2.03110 1.90728 2.11737 2.05037 2.04327 1.89517 1.90219 1.84655 2.14292 2.07950 2.05868 2.01274 1.87352 1.92991 1.87534 1.91137 1.85301 1.92871 1.97137 1.87634 1.88307 1.91042 1.89322 2.02999 1.84357 1.86049 1.91131 1.93607 1.87449 2.13687 2.12003 2.02537 1.92400 1.91597 1.90545 1.90831 1.89396 1.91601 1.92278 1.90038 1.89874 1.91375 1.91735 1.91064 2.13396 2.12691 2.02142 1.92296 1.91672 1.93014 1.89527 1.89975 1.89841 1.95567 1.90032 1.89151 1.92976 1.90652 1.87805 1.90106 1.92763 1.92653 1.90200 1.90068 1.90556 2.15718 1.94438 2.18139 -0.90275 1.26933 -3.03947 -1.01216 1.11157 3.10199 1.16051 -2.99894 -1.00852 -2.92099 -0.79726 1.19316 -0.95383 -3.05314 1.14887 -3.08187 1.10201 -0.97917 1.00773 -1.09158 3.11043 -0.02079 3.09876 -0.23758 2.85877 -2.96850 0.12786 -0.97240 -3.07560 1.10651 1.76011 -0.34309 -2.44416 -1.12103 0.99029 3.07821 -3.12469 -1.01337 1.07455 0.01479 3.11180 3.08556 -0.10062 1.44269 -2.70030 -0.66227 -1.62888 0.51132 2.54935 -2.11023 2.00991 -0.04701 -0.02124 -2.18428 2.04198 1.99280 -0.17024 -2.22717 -1.22847 2.96720 0.90124 2.96672 0.87920 -1.18676 0.96127 -1.12625 3.09098 -0.62024 2.56612 1.51681 -1.58002 -2.69842 0.48794 -0.68232 2.50366 1.42548 -1.67172 -2.76821 0.41777 -3.11204 -1.02515 1.07015 1.05847 -3.13783 -1.04253 -1.01739 1.06950 -3.11839 -0.99785 1.09040 -3.08382 -3.12125 -1.03300 1.07597 1.09838 -3.09656 -0.98759 2.95571 -0.20829 -1.17176 1.94742 0.90910 -2.25490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001690 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.229666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6168 1.5216 1.8211 1.7985 0.9981 1.2411 1.2446 1.3402 0.9726 1.2143 1.347 1.4567 1.023 1.4655 1.0182 1.0177 1.336 1.4559 1.0126 1.557 1.5366 1.0921 1.0937 1.5323 1.0906 1.0942 1.0945 1.5342 1.5306 1.0916 1.0912 1.0917 1.0919 1.091 1.0919 1.0925 1.5381 1.5164 1.0915 1.0907 1.0924 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 112.8255 106.797 102.3625 112.7737 113.5572 107.78 116.3727 109.2793 121.3159 117.4766 117.0703 108.5842 108.9864 105.7988 122.7804 119.146 117.9545 115.3238 107.3443 110.5758 107.4498 109.5121 106.1688 110.5066 112.9513 107.5063 107.8906 109.4599 108.4737 116.3136 105.6275 106.5958 109.5083 110.9301 107.3997 122.4337 121.4694 116.0448 110.2389 109.7756 109.1741 109.3371 108.517 109.7789 110.1673 108.8821 108.7904 109.6505 109.8567 109.4716 122.268 121.8625 115.8187 110.1774 109.8198 110.5886 108.5914 108.8475 108.7714 112.0524 108.8804 108.3738 110.5717 109.2354 107.6016 108.9229 110.4453 110.382 108.9768 108.9009 109.1803 123.5969 111.4055 124.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 -51.7641 72.6901 -174.1869 -57.9949 63.6852 177.7255 66.4909 -171.8289 -57.7886 -167.3643 -45.6841 68.3562 -54.6552 -174.9361 65.8216 -176.5797 63.1394 -56.1029 57.7385 -62.5424 178.2153 -1.1848 177.5511 -13.6186 163.789 -170.0825 7.3251 -55.7022 -176.206 63.4133 100.8527 -19.6511 -140.0317 -64.2324 56.736 176.3657 -179.0321 -58.0637 61.566 0.8405 178.2908 176.7892 -5.7605 82.6676 -154.7025 -37.9362 -93.3268 29.3031 146.0694 -120.9135 115.1537 -2.6991 -1.2211 -125.154 116.9932 114.1736 -9.7593 -127.612 -70.3765 170.0179 51.6482 169.9892 50.3836 -67.9862 55.0868 -64.5188 177.1115 -35.536 147.0293 86.9072 -90.5275 -154.607 27.9583 -39.085 143.4533 81.6817 -95.7799 -158.6001 23.9383 -178.3084 -58.7379 61.3138 60.6431 -179.7864 -59.7347 -58.2953 61.2752 -178.673 -57.1746 62.474 -176.6917 -178.8395 -59.1909 61.6434 62.9282 -177.4232 -56.5889 169.3775 -11.9076 -67.1055 111.6093 52.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0531242712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9117,-1.4324,.5512;2.5958,.057,.0448;2.2014,-1.8198,1.8288;-1.7835,-1.5013,-.7941;.1732,1.0432,-.3214;-2.5065,5.1532,-1.0837;-3.4784,3.9811,.5515;-.5297,-1.2953,1.0618;-.7044,-4.109,-1.1958;-1.8763,1.855,.123;1.1533,-2.5189,-1.422;.0286,-3.0629,-.5102;2.5615,-2.5535,-.8314;-.8532,-1.8936,-.0918;-1.1079,-.0272,1.4261;4.6973,-1.3998,.7303;-.8846,.9925,.3146;-.4685,.4841,2.7107;-1.8259,2.9213,-.8491;-2.271,2.4563,-2.2362;-2.6954,4.0606,-.3633;1.1704,-3.1424,-2.317;.9272,-1.5095,-1.7743;.4735,-3.5078,.3828;3.2792,-2.307,-1.6181;2.8085,-3.5638,-.4936;-2.1823,-.1439,1.5908;.3332,-1.5745,1.5274;5.1851,-1.0858,-.1913;5.0543,-2.3962,.989;4.9782,-.7152,1.5308;-1.159,-3.7125,-2.0111;-1.4532,-4.4397,-.5982;-.9153,1.431,3.0081;-.6287,-.2286,3.5189;.6047,.6329,2.59;-.7995,3.2895,-.9086;-2.7333,1.7282,.6431;1.6377,.3125,-.0414;-1.655,1.6168,-2.5546;-3.3121,2.1342,-2.2273;-2.1584,3.2501,-2.9724;-3.0896,5.866,-.7774; 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4.961719 4.025786 7.458862 6.967050 7.704846 1.623779 0.000000 5.443619 4.832647 4.703908 4.925584 3.544100 5.873294 4.512536 3.390051 7.013408 3.101040 6.269004 5.812161 6.580293 4.574835 2.164444 6.749172 2.742707 1.090963 4.282272 5.553588 4.733848 7.287142 5.798300 5.790677 7.298369 7.210064 2.485882 3.595376 7.372865 7.440901 6.477063 7.228976 6.986692 0.000000 4.848260 4.791129 3.712816 4.652278 4.140130 7.436891 6.020357 2.683724 6.149473 4.209416 5.730519 4.991762 5.936769 3.988800 2.160638 6.188495 3.453609 1.091933 5.562819 6.586563 6.238731 6.765699 5.569516 4.696230 6.826619 6.329383 2.500001 2.626110 6.996612 6.656061 5.994862 6.580718 5.996188 1.772599 0.000000 3.766198 3.308383 3.061641 4.708832 2.970762 6.695728 5.778156 2.715829 6.237194 3.722070 5.109030 4.865862 5.105926 3.984103 2.170793 4.987871 2.742089 1.092514 4.814887 5.895164 5.678170 6.187343 4.759328 4.693317 5.806351 5.707602 3.069062 2.454675 5.659577 5.674355 4.722365 6.592932 6.373290 1.775914 1.775859 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2.861524 3.954346 4.680238 0.000000 6.183096 5.098461 6.642123 3.682533 2.853279 3.929782 4.328753 4.745417 5.945549 2.705967 4.931140 5.303644 5.994192 4.357876 4.326205 7.639757 2.999374 5.498491 2.154910 1.090713 3.447943 5.265150 3.912220 6.195116 6.145798 6.969346 4.540962 5.447304 7.573779 8.450234 8.006423 5.374883 6.419900 5.615024 6.417608 5.644568 2.495550 3.415268 4.228516 0.000000 7.608822 6.583625 7.813347 4.192957 4.057930 3.338583 3.355168 5.471318 6.788706 2.770351 6.296488 6.319122 7.480681 5.133953 4.774426 9.163898 3.665472 5.950747 2.175532 1.092358 2.754943 6.627482 5.377604 7.197600 7.762491 8.384688 4.592253 6.339782 9.201822 9.952145 9.463294 6.157224 7.042841 5.844125 6.791772 6.373054 3.067975 2.988729 5.636117 1.777016 0.000000 7.675256 6.400590 8.155577 5.324503 4.125670 2.684288 3.832129 6.290361 7.698555 3.419883 6.665069 7.068690 7.636703 6.049893 5.595690 9.003716 4.179206 6.565656 2.173504 1.090717 2.772862 6.977394 5.616681 7.935613 7.694206 8.650785 5.706450 6.990731 8.862818 9.898217 9.257891 7.086841 8.135264 6.412224 7.549719 6.730910 2.476792 3.991854 5.562982 1.774840 1.779267 0.000000 9.606572 8.218601 9.754793 7.542011 5.879814 0.972632 2.335150 7.881181 10.288229 4.307858 9.329966 9.466353 10.115183 8.145894 6.656571 10.838421 5.498905 7.039227 3.214212 3.801665 1.898102 9.900613 8.317031 10.116170 10.317788 11.114737 6.570744 8.543399 10.859219 11.812412 10.759671 9.841389 10.516784 6.352605 7.973717 7.345603 3.464614 4.396485 7.378407 4.826786 4.010285 3.518945 0.000000 C11H22N3O6P 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 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0286,-1.3788,-.2046;-1.6225,-1.9512,-.761;-2.9757,-1.0173,1.2725;.0433,2.5286,.1389;.7022,-.7155,-.4866;5.6488,-1.0813,-1.1279;5.2818,-.1677,.8974;-.753,.8157,1.396;-2.6342,3.4383,-.299;2.613,.0783,.4234;-2.4577,1.1844,-1.3283;-2.323,2.0319,-.0292;-3.476,.0356,-1.261;-.9074,1.8282,.5211;.5665,.2926,1.7234;-4.1651,-2.7224,-.5755;1.2959,-.1446,.4465;.4293,-.9066,2.6646;3.4586,-.3093,-.6966;3.4251,.7283,-1.8316;4.8764,-.5058,-.1961;-2.7774,1.859,-2.1254;-1.4837,.7918,-1.6339;-3.0372,1.6745,.7136;-3.625,-.3798,-2.2622;-4.4477,.3946,-.9077;1.1531,1.0762,2.2067;-1.5504,.1915,1.5411;-4.1148,-2.9758,-1.6357;-5.1791,-2.4079,-.321;-3.8913,-3.591,.0268;-1.9392,3.8062,-.9459;-2.5236,3.9727,.5599;1.4153,-1.2851,2.938;-.0925,-.6048,3.5751;-.1362,-1.7088,2.1847;3.1067,-1.2699,-1.0771;3.0399,.5903,1.1856;-.8139,-1.3955,-.5776;2.3928,.8638,-2.1566;3.8167,1.6869,-1.484;4.0199,.3841,-2.6786;6.5576,-1.1571,-.7897; 0.4472439 0.1509597 0.1367470 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= 615 615 615 615 615 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 NBasis= 602 RedAO= T EigKep= 3.61D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 615 615 615 615 615 MxSgAt= 43 MxSgA2= 43. 1 1.03716672e+00 -7.21636987e-01 -7.40059006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011804858 -0.004514357 -0.004638287 -0.000570357 0.004914569 -0.000674681 -0.006024019 -0.000930237 0.006289321 -0.012595838 0.003950949 -0.010330274 0.011961476 0.000429205 -0.006936215 0.003720006 0.010491617 -0.008740334 -0.009679425 -0.000279566 0.010792513 0.001894443 -0.004048114 0.004054314 -0.002813815 -0.007196788 -0.003346115 -0.004973861 -0.000134744 0.002844488 0.000727334 0.001226078 -0.004646813 0.005670360 0.000735123 0.003620687 0.000781572 -0.002461418 -0.001958258 0.007346178 -0.005914380 0.005618182 -0.003507321 0.003862460 0.004729398 0.005069404 0.000386200 0.001341188 -0.005163239 -0.001373982 0.004555484 0.001678305 0.002058125 0.004473771 0.002696511 0.003127808 -0.002246166 -0.000515504 -0.001755802 -0.005713302 0.005479291 -0.006839329 -0.002458196 -0.000226011 -0.000824698 -0.000805075 -0.001165501 0.001240757 0.001047247 -0.000397139 0.000989068 0.000037439 0.001136488 0.001897844 0.000455953 0.000167774 -0.000384556 0.001896494 0.000082957 -0.000290228 -0.001607034 0.001486643 -0.000394275 0.000506137 -0.001154317 0.000953759 -0.002191805 -0.001019557 -0.002232223 0.000416472 -0.001249707 0.001445447 0.001385777 -0.001362547 0.001253794 -0.003022632 -0.002523909 -0.001562514 0.002037067 -0.001134523 0.001737116 -0.000206865 -0.000256220 -0.001965823 0.000904101 0.001494922 -0.000222247 -0.001294012 -0.000146449 -0.000093235 0.000444482 -0.001776556 0.000434217 0.000629279 -0.002836826 0.000883861 -0.000326784 0.001474149 -0.001551972 0.000915750 -0.001958230 -0.000297170 0.001126326 0.000133766 0.002457849 -0.000045687 -0.001755567 0.000791813 0.001066665 0.012595838 0.003851345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.95895813371 -1389.95896268059 -0.000004546877 -1389.95896265127 0.000000029320 -1389.95896276113 -0.000000109856 -1389.95896276328 -0.000000002154 -1389.95896276420 -0.000000000921 -1389.95896276424 -0.000000000039 -1389.95896276429 -0.000000000046 -1389.95896276 8 1.385197548358e+03 -7.383248016027e+03 2.549793227954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74086.900S Tue Apr 4 20:54:50 2023 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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.999811 -0.438441 -0.519356 -0.439853 -0.457499 -0.230037 -0.408624 -0.048285 -0.536648 0.053465 -0.119208 0.023151 -0.979291 -0.064581 -0.327305 -0.890517 -0.211276 -0.542984 -0.156654 -0.432143 0.328170 0.178357 0.192521 0.203879 0.231634 0.239947 0.226391 0.379891 0.225337 0.219806 0.226606 0.272312 0.264907 0.180137 0.184843 0.208337 0.224043 0.330062 0.520225 0.181778 0.179117 0.180516 0.347461 -0.00000 -77.14648 -19.18467 -19.13745 -19.13706 -19.11784 -19.10391 -19.08682 -14.35684 -14.33802 -14.29722 -10.32851 -10.29435 -10.27738 -10.23698 -10.22710 -10.20904 -10.17852 -10.17799 -10.16980 -10.16829 -10.16695 -6.63264 -4.79580 -4.79320 -4.79222 -1.12934 -1.06740 -1.04844 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0.19940 0.19993 0.20855 0.21085 0.21297 0.21590 0.21749 0.22176 0.22442 0.22846 0.23190 0.23518 0.23906 0.24060 0.24172 0.24558 0.25055 0.25531 0.25772 0.26022 0.26127 0.26890 0.27191 0.27216 0.27558 0.28092 0.28352 0.28418 0.29070 0.29356 0.29620 0.30166 0.30222 0.30782 0.31160 0.31469 0.31869 0.32031 0.32056 0.32598 0.32761 0.33015 0.33445 0.34016 0.34544 0.34726 0.35557 0.35640 0.35859 0.36484 0.36902 0.37237 0.37725 0.38017 0.38540 0.39005 0.39182 0.39639 0.40220 0.40545 0.41024 0.42029 0.42543 0.42924 0.43362 0.43853 0.44578 0.44880 0.46079 0.47296 0.47960 0.48117 0.48673 0.49405 0.49859 0.51432 0.51673 0.52037 0.52176 0.53464 0.54022 0.54618 0.55519 0.56355 0.56388 0.57315 0.58362 0.59096 0.59785 0.60816 0.61198 0.62210 0.62840 0.63813 0.64082 0.65010 0.65535 0.65668 0.66297 0.66663 0.67303 0.67647 0.67714 0.67974 0.69059 0.69641 0.69965 0.70632 0.70862 0.71485 0.71844 0.71948 0.72698 0.73220 0.74260 0.74325 0.75345 0.75501 0.76246 0.76401 0.77479 0.78103 0.79594 0.80133 0.80780 0.81777 0.82474 0.83361 0.83812 0.85603 0.86719 0.87402 0.87948 0.88395 0.89839 0.91154 0.91640 0.91990 0.92974 0.93711 0.94731 0.95945 0.96667 0.98850 0.99186 1.01427 1.02679 1.03330 1.04603 1.06338 1.07009 1.07188 1.08677 1.09686 1.11151 1.12246 1.12400 1.13047 1.13704 1.13958 1.14974 1.16173 1.16380 1.17880 1.19734 1.19923 1.20316 1.20733 1.21494 1.22053 1.22730 1.22909 1.24452 1.24731 1.25953 1.26693 1.28218 1.28847 1.29484 1.30567 1.30915 1.33041 1.34086 1.34938 1.35722 1.36906 1.38668 1.39453 1.40521 1.42287 1.44590 1.44942 1.45896 1.46950 1.47604 1.48831 1.49983 1.50461 1.51780 1.52608 1.53227 1.53639 1.54147 1.55014 1.56440 1.56748 1.57623 1.58367 1.58989 1.59511 1.60126 1.60976 1.61714 1.61984 1.62813 1.63793 1.64342 1.64607 1.65532 1.65883 1.66750 1.66964 1.67756 1.68624 1.70061 1.70297 1.70729 1.71406 1.72404 1.72843 1.73631 1.74699 1.75419 1.76318 1.76672 1.78124 1.79225 1.80444 1.80849 1.81880 1.82196 1.83244 1.83637 1.84650 1.86541 1.87685 1.87847 1.88064 1.90214 1.91098 1.91765 1.93097 1.94146 1.95579 1.96577 1.96896 1.97280 1.97953 1.99559 2.01311 2.01925 2.03893 2.05319 2.06081 2.07369 2.08025 2.09321 2.09742 2.11834 2.13486 2.14113 2.15817 2.17827 2.18415 2.19735 2.20650 2.22232 2.22608 2.24535 2.25266 2.26733 2.29445 2.31835 2.33608 2.33717 2.35478 2.37177 2.38639 2.40884 2.42733 2.46395 2.47394 2.48851 2.50341 2.51808 2.52076 2.52726 2.52854 2.54051 2.54421 2.56120 2.56431 2.56951 2.57818 2.58241 2.59328 2.60772 2.61202 2.61630 2.62507 2.63759 2.64853 2.65489 2.66600 2.67293 2.69326 2.69626 2.70103 2.71592 2.72463 2.74104 2.74585 2.76315 2.76599 2.77984 2.80189 2.81872 2.82241 2.83144 2.83803 2.85312 2.85950 2.86721 2.87453 2.87618 2.89061 2.89692 2.90849 2.91456 2.91553 2.92520 2.94237 2.94977 2.96195 2.97488 2.97983 2.99813 2.99989 3.00747 3.01661 3.02810 3.03197 3.04735 3.05342 3.06191 3.06585 3.10466 3.10922 3.11853 3.13299 3.14867 3.17145 3.19090 3.21043 3.23859 3.24454 3.25999 3.31036 3.31824 3.32835 3.34768 3.35182 3.35613 3.38837 3.42048 3.42903 3.46185 3.54940 3.57639 3.58084 3.59542 3.63132 3.64034 3.68919 3.72079 3.74596 3.75703 3.76561 3.78739 3.82134 3.82912 3.83120 3.83557 3.84975 3.89405 3.92917 3.95636 3.98135 4.02817 4.05710 4.07423 4.08531 4.15584 4.18976 4.24780 4.24845 4.26986 4.30139 4.72604 4.83230 4.83463 4.89651 4.95415 4.96398 5.01456 5.02616 5.04157 5.06951 5.10517 5.12873 5.16921 5.17914 5.20775 5.26726 5.29479 5.35782 5.39173 5.60924 5.61336 5.80700 5.82881 5.84282 7.29623 13.99312 14.04729 14.11415 23.77832 23.80175 23.81700 23.82871 23.88085 23.89187 23.90829 23.93846 23.95951 23.97297 23.98977 35.60193 35.62781 35.64031 49.86293 49.93625 49.95947 49.98513 50.02366 50.04871 163.41868 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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.989066 -0.441839 -0.537330 -0.448710 -0.442298 -0.234732 -0.402014 -0.037307 -0.534965 0.043525 -0.089042 0.002864 -0.979058 -0.050899 -0.360926 -0.878598 -0.217269 -0.532981 -0.140048 -0.428871 0.315093 0.179637 0.192569 0.206723 0.233669 0.240026 0.224366 0.382326 0.228475 0.222786 0.229969 0.272114 0.265542 0.180639 0.184234 0.207763 0.225568 0.333416 0.504775 0.185148 0.180531 0.181747 0.344316 -0.00000 9.42028469e-01 -9.39570538e-01 -8.19087471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3944 -2.3881 -2.0819 3.9712 -103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490 22.2381 -16.9688 -5.2693 1.3284 4.1233 4.2490 129.2557 -38.1713 -3.0497 11.8602 -93.4209 -112.4313 7.1957 11.6800 10.6644 -25.8620 -5936.4008 -2038.1036 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1389.9589628 2.58E-9 7.532E-6 3.4332732,3.6579973,-7.0912704,-13.457743,-4.2563745,-2.7072554 C01 [X(C11H22N3O6P1)] 0.3142833 1.4324944 -0.5387953 0.000006415 0.000001455 0.000023256 0.000012037 -0.000009512 -0.000017602 0.000011469 0.000002401 -0.000012592 -0.000001063 -0.000001417 0.000004945 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Gaussian 16 GINC-VELLON APULGAR Optimization bialaphos CONF89 water EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 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Optimization bialaphos CONF89 water 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF89/opt-b3lyp-pople.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 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6168 1.5216 1.8211 1.7985 0.9981 1.2411 1.2446 1.3402 0.9726 1.2143 1.347 1.4567 1.023 1.4655 1.0182 1.0177 1.336 1.4559 1.0126 1.557 1.5366 1.0921 1.0937 1.5323 1.0906 1.0942 1.0945 1.5342 1.5306 1.0916 1.0912 1.0917 1.0919 1.091 1.0919 1.0925 1.5381 1.5164 1.0915 1.0907 1.0924 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 112.8255 106.797 102.3625 112.7737 113.5572 107.78 116.3727 109.2793 121.3159 117.4766 117.0703 108.5842 108.9864 105.7988 122.7804 119.146 117.9545 115.3238 107.3443 110.5758 107.4498 109.5121 106.1688 110.5066 112.9513 107.5063 107.8906 109.4599 108.4737 116.3136 105.6275 106.5958 109.5083 110.9301 107.3997 122.4337 121.4694 116.0448 110.2389 109.7756 109.1741 109.3371 108.517 109.7789 110.1673 108.8821 108.7904 109.6505 109.8567 109.4716 122.268 121.8625 115.8187 110.1774 109.8198 110.5886 108.5914 108.8475 108.7714 112.0524 108.8804 108.3738 110.5717 109.2354 107.6016 108.9229 110.4453 110.382 108.9768 108.9009 109.1803 123.5969 111.4055 124.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 7 -51.7641 72.6901 -174.1869 -57.9949 63.6852 177.7255 66.4909 -171.8289 -57.7886 -167.3643 -45.6841 68.3562 -54.6552 -174.9361 65.8216 -176.5797 63.1394 -56.1029 57.7385 -62.5424 178.2153 -1.1848 177.5511 -13.6186 163.789 -170.0825 7.3251 -55.7022 -176.206 63.4133 100.8527 -19.6511 -140.0317 -64.2324 56.736 176.3657 -179.0321 -58.0637 61.566 0.8405 178.2908 176.7892 -5.7605 82.6676 -154.7025 -37.9362 -93.3268 29.3031 146.0694 -120.9135 115.1537 -2.6991 -1.2211 -125.154 116.9932 114.1736 -9.7593 -127.612 -70.3765 170.0179 51.6482 169.9892 50.3836 -67.9862 55.0868 -64.5188 177.1115 -35.536 147.0293 86.9072 -90.5275 -154.607 27.9583 -39.085 143.4533 81.6817 -95.7799 -158.6001 23.9383 -178.3084 -58.7379 61.3138 60.6431 -179.7864 -59.7347 -58.2953 61.2752 -178.673 -57.1746 62.474 -176.6917 -178.8395 -59.1909 61.6434 62.9282 -177.4232 -56.5889 169.3775 -11.9076 -67.1055 111.6093 52.1194 -129.1657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00145 0.00209 0.00235 0.00284 0.00287 0.00315 0.00334 0.00380 0.00426 0.00504 0.00625 0.00825 0.01508 0.01610 0.01963 0.02187 0.03095 0.03449 0.03505 0.03712 0.03728 0.03779 0.03933 0.04017 0.04119 0.04415 0.04419 0.04508 0.04534 0.04639 0.04834 0.04886 0.05099 0.05237 0.05323 0.05356 0.05528 0.05748 0.05776 0.06555 0.06773 0.07489 0.07726 0.08381 0.09314 0.09976 0.11394 0.11764 0.12125 0.12188 0.12327 0.12363 0.13010 0.13524 0.13722 0.14116 0.14369 0.14713 0.14787 0.14970 0.15210 0.16418 0.16689 0.17301 0.17525 0.18158 0.18546 0.18700 0.19184 0.19446 0.20731 0.21083 0.21383 0.21649 0.22474 0.22852 0.23952 0.24436 0.25297 0.26552 0.27561 0.28583 0.29954 0.31139 0.31634 0.32075 0.32984 0.33092 0.33177 0.33227 0.33460 0.33594 0.33651 0.33688 0.33851 0.33877 0.33907 0.34137 0.34208 0.34229 0.34507 0.34645 0.34690 0.34891 0.35842 0.36321 0.38045 0.38533 0.39003 0.41956 0.44001 0.44097 0.45687 0.48312 0.49574 0.49785 0.50491 0.55818 0.71787 0.72380 0.80991 1.81107 Angle between quadratic step and forces= 76.60 degrees. 1 2 0.00044319 0.00000016 0.00000012 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 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 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 3.05540 2.87540 3.44147 3.39860 1.88617 2.34541 2.35201 2.53254 1.83801 2.29460 2.54554 2.75271 1.93317 2.76937 1.92419 1.92309 2.52462 2.75134 1.91347 2.94234 2.90377 2.06375 2.06685 2.89570 2.06101 2.06771 2.06830 2.89916 2.89239 2.06285 2.06208 2.06308 2.06347 2.06162 2.06346 2.06455 2.90666 2.86562 2.06264 2.06115 2.06426 2.06116 1.96918 1.86396 1.78656 1.96827 1.98195 1.88112 2.03109 1.90728 2.11736 2.05035 2.04326 1.89515 1.90217 1.84654 2.14292 2.07949 2.05869 2.01278 1.87351 1.92991 1.87535 1.91135 1.85300 1.92870 1.97137 1.87634 1.88305 1.91044 1.89322 2.03006 1.84355 1.86045 1.91128 1.93609 1.87448 2.13687 2.12004 2.02536 1.92403 1.91595 1.90545 1.90829 1.89398 1.91600 1.92278 1.90035 1.89875 1.91376 1.91736 1.91064 2.13398 2.12690 2.02142 1.92296 1.91672 1.93014 1.89528 1.89975 1.89842 1.95568 1.90032 1.89148 1.92984 1.90652 1.87800 1.90106 1.92763 1.92653 1.90200 1.90068 1.90556 2.15717 1.94439 2.18139 -0.90345 1.26868 -3.04013 -1.01220 1.11152 3.10190 1.16049 -2.99898 -1.00860 -2.92106 -0.79734 1.19304 -0.95391 -3.05321 1.14880 -3.08190 1.10199 -0.97918 1.00773 -1.09157 3.11044 -0.02068 3.09885 -0.23769 2.85866 -2.96850 0.12785 -0.97219 -3.07537 1.10677 1.76021 -0.34298 -2.44401 -1.12107 0.99023 3.07816 -3.12470 -1.01340 1.07453 0.01467 3.11176 3.08555 -0.10054 1.44282 -2.70007 -0.66211 -1.62886 0.51144 2.54939 -2.11034 2.00981 -0.04711 -0.02131 -2.18435 2.04192 1.99271 -0.17033 -2.22725 -1.22830 2.96737 0.90143 2.96687 0.87936 -1.18658 0.96145 -1.12606 3.09118 -0.62022 2.56615 1.51682 -1.58000 -2.69840 0.48796 -0.68216 2.50373 1.42561 -1.67168 -2.76809 0.41780 -3.11207 -1.02517 1.07013 1.05842 -3.13787 -1.04257 -1.01744 1.06945 -3.11843 -0.99788 1.09038 -3.08385 -3.12134 -1.03308 1.07588 1.09830 -3.09662 -0.98766 2.95620 -0.20783 -1.17121 1.94795 0.90966 -2.25437 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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1.10660 1.76020 -0.34298 -2.44408 -1.12091 0.99041 3.07833 -3.12462 -1.01330 1.07462 0.01501 3.11199 3.08543 -0.10077 1.44247 -2.70062 -0.66252 -1.62875 0.51135 2.54944 -2.11023 2.00992 -0.04700 -0.02125 -2.18429 2.04198 1.99280 -0.17023 -2.22716 -1.22867 2.96699 0.90104 2.96654 0.87902 -1.18693 0.96107 -1.12645 3.09078 -0.62013 2.56621 1.51690 -1.57995 -2.69832 0.48803 -0.68243 2.50357 1.42534 -1.67184 -2.76834 0.41767 -3.11202 -1.02512 1.07017 1.05851 -3.13778 -1.04248 -1.01735 1.06955 -3.11834 -0.99780 1.09044 -3.08377 -3.12113 -1.03289 1.07608 1.09848 -3.09647 -0.98749 2.95557 -0.20848 -1.17196 1.94718 0.90891 -2.25514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002514 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.472687e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2058.3372532783 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529948463 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.616850 0.000000 1.521594 2.614994 0.000000 4.982213 4.863452 4.793003 0.000000 3.799787 2.646993 4.088087 3.368897 0.000000 8.731425 7.332332 8.952533 6.786543 5.001365 0.000000 8.470248 7.321323 8.309647 5.940319 4.815477 2.251965 0.000000 3.543503 3.614464 2.883729 2.268975 2.829507 7.137979 6.134698 0.000000 4.834161 5.503052 4.736961 2.861599 5.331152 9.472175 8.780618 3.645617 0.000000 5.860487 4.843694 5.758043 3.562025 2.260398 3.601014 2.721762 3.580394 6.272566 0.000000 2.856346 3.294142 3.446737 3.196079 3.781986 8.419559 8.165990 3.234839 2.484081 5.477633 0.000000 3.487386 4.109905 3.379077 2.423666 4.112074 8.628311 7.970565 2.444417 1.465489 5.327763 1.557018 0.000000 1.821150 2.762720 2.788753 4.534342 4.315227 9.193829 9.022194 3.883680 3.634873 6.317823 1.536607 2.613846 0.000000 3.912927 4.054466 3.597150 1.241135 3.174345 7.359852 6.513977 1.347040 2.499414 3.932522 2.497648 1.532337 3.603709 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3.809552 4.488359 3.828353 5.334701 5.747503 4.164291 4.288411 2.861524 3.954346 4.680238 0.000000 6.183096 5.098461 6.642123 3.682533 2.853279 3.929782 4.328753 4.745417 5.945549 2.705967 4.931140 5.303644 5.994192 4.357876 4.326205 7.639757 2.999374 5.498491 2.154910 1.090713 3.447943 5.265150 3.912220 6.195116 6.145798 6.969346 4.540962 5.447304 7.573779 8.450234 8.006423 5.374883 6.419900 5.615024 6.417608 5.644568 2.495550 3.415268 4.228516 0.000000 7.608822 6.583625 7.813347 4.192957 4.057930 3.338583 3.355168 5.471318 6.788706 2.770351 6.296488 6.319122 7.480681 5.133953 4.774426 9.163898 3.665472 5.950747 2.175532 1.092358 2.754943 6.627482 5.377604 7.197600 7.762491 8.384688 4.592253 6.339782 9.201822 9.952145 9.463294 6.157224 7.042841 5.844125 6.791772 6.373054 3.067975 2.988729 5.636117 1.777016 0.000000 7.675256 6.400590 8.155577 5.324503 4.125670 2.684288 3.832129 6.290361 7.698555 3.419883 6.665069 7.068690 7.636703 6.049893 5.595690 9.003716 4.179206 6.565656 2.173504 1.090717 2.772862 6.977394 5.616681 7.935613 7.694206 8.650785 5.706450 6.990731 8.862818 9.898217 9.257891 7.086841 8.135264 6.412224 7.549719 6.730910 2.476792 3.991854 5.562982 1.774840 1.779267 0.000000 9.606572 8.218601 9.754793 7.542011 5.879814 0.972632 2.335150 7.881181 10.288229 4.307858 9.329966 9.466353 10.115183 8.145894 6.656571 10.838421 5.498905 7.039227 3.214212 3.801665 1.898102 9.900613 8.317031 10.116170 10.317788 11.114737 6.570744 8.543399 10.859219 11.812412 10.759671 9.841389 10.516784 6.352605 7.973717 7.345603 3.464614 4.396485 7.378407 4.826786 4.010285 3.518945 0.000000 C11H22N3O6P 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 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0286,-1.3788,-.2046;-1.6225,-1.9512,-.761;-2.9757,-1.0173,1.2725;.0433,2.5286,.1389;.7022,-.7155,-.4866;5.6488,-1.0813,-1.1279;5.2818,-.1677,.8974;-.753,.8157,1.396;-2.6342,3.4383,-.299;2.613,.0783,.4234;-2.4577,1.1844,-1.3283;-2.323,2.0319,-.0292;-3.476,.0356,-1.261;-.9074,1.8282,.5211;.5665,.2926,1.7234;-4.1651,-2.7224,-.5755;1.2959,-.1446,.4465;.4293,-.9066,2.6646;3.4586,-.3093,-.6966;3.4251,.7283,-1.8316;4.8764,-.5058,-.1961;-2.7774,1.859,-2.1254;-1.4837,.7918,-1.6339;-3.0372,1.6745,.7136;-3.625,-.3798,-2.2622;-4.4477,.3946,-.9077;1.1531,1.0762,2.2067;-1.5504,.1915,1.5411;-4.1148,-2.9758,-1.6357;-5.1791,-2.4079,-.321;-3.8913,-3.591,.0268;-1.9392,3.8062,-.9459;-2.5236,3.9727,.5599;1.4153,-1.2851,2.938;-.0925,-.6048,3.5751;-.1362,-1.7088,2.1847;3.1067,-1.2699,-1.0771;3.0399,.5903,1.1856;-.8139,-1.3955,-.5776;2.3928,.8638,-2.1566;3.8167,1.6869,-1.484;4.0199,.3841,-2.6786;6.5576,-1.1571,-.7897; 0.4472439 0.1509597 0.1367470 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 NBasis= 602 RedAO= T EigKep= 3.61D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 613 613 613 613 613 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.95896276428 -1389.95896276 1 1.385197546142e+03 -7.383248016044e+03 2.549793230187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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. 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= 78.3553, EpsInf= 1.7778) 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. 13347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T 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= 4.44D-14 1.00D-09 XBig12= 1.40D+02 3.14D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.52D+01 1.24D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.02D-01 2.95D-02. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 6.69D-04 1.98D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.43D-06 6.73D-05. 103 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.39D-09 3.28D-06. 34 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.95D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.87D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.48D-15 Solved reduced A of dimension 785 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.747 7.943 260.446 6.804 -2.608 268.291 278.620 10.849 255.312 5.890 2.025 273.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36571.400S Tue Apr 4 22:11:46 2023 -77.14648 -19.18467 -19.13745 -19.13706 -19.11784 -19.10391 -19.08682 -14.35684 -14.33802 -14.29722 -10.32851 -10.29435 -10.27738 -10.23698 -10.22710 -10.20903 -10.17852 -10.17799 -10.16980 -10.16829 -10.16695 -6.63264 -4.79580 -4.79320 -4.79222 -1.12934 -1.06740 -1.04844 -1.04294 -1.04136 -0.96920 -0.94954 -0.93351 -0.89228 -0.80514 -0.78861 -0.77024 -0.73873 -0.69419 -0.68444 -0.66497 -0.63909 -0.61105 -0.60437 -0.58588 -0.58178 -0.54653 -0.52219 -0.51872 -0.50630 -0.50053 -0.49628 -0.48884 -0.47889 -0.46830 -0.46071 -0.45320 -0.44685 -0.44564 -0.43825 -0.43120 -0.42496 -0.41627 -0.41109 -0.40962 -0.39639 -0.39553 -0.39165 -0.38878 -0.38261 -0.37902 -0.37437 -0.36927 -0.36265 -0.35931 -0.34666 -0.34474 -0.33080 -0.30869 -0.30452 -0.29614 -0.29058 -0.28579 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2.65489 2.66600 2.67293 2.69326 2.69626 2.70103 2.71592 2.72463 2.74104 2.74585 2.76315 2.76599 2.77984 2.80189 2.81872 2.82241 2.83144 2.83803 2.85312 2.85950 2.86721 2.87453 2.87618 2.89061 2.89692 2.90849 2.91456 2.91553 2.92520 2.94237 2.94977 2.96195 2.97488 2.97983 2.99813 2.99989 3.00747 3.01661 3.02810 3.03197 3.04735 3.05342 3.06191 3.06585 3.10466 3.10922 3.11853 3.13299 3.14867 3.17145 3.19090 3.21043 3.23859 3.24454 3.25999 3.31036 3.31824 3.32835 3.34768 3.35182 3.35613 3.38837 3.42048 3.42903 3.46185 3.54940 3.57639 3.58084 3.59542 3.63132 3.64034 3.68919 3.72079 3.74596 3.75703 3.76561 3.78739 3.82134 3.82912 3.83120 3.83557 3.84975 3.89405 3.92917 3.95636 3.98135 4.02817 4.05710 4.07423 4.08531 4.15584 4.18976 4.24780 4.24845 4.26986 4.30139 4.72604 4.83230 4.83463 4.89651 4.95415 4.96398 5.01456 5.02616 5.04157 5.06951 5.10517 5.12873 5.16921 5.17914 5.20775 5.26726 5.29479 5.35782 5.39173 5.60924 5.61336 5.80700 5.82881 5.84282 7.29623 13.99312 14.04729 14.11415 23.77832 23.80175 23.81700 23.82871 23.88085 23.89187 23.90829 23.93846 23.95951 23.97297 23.98977 35.60193 35.62781 35.64031 49.86293 49.93625 49.95947 49.98513 50.02366 50.04871 163.41868 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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.989066 -0.441839 -0.537330 -0.448710 -0.442297 -0.234732 -0.402014 -0.037307 -0.534964 0.043525 -0.089042 0.002864 -0.979058 -0.050899 -0.360926 -0.878598 -0.217269 -0.532981 -0.140048 -0.428871 0.315092 0.179637 0.192569 0.206723 0.233668 0.240026 0.224366 0.382326 0.228475 0.222786 0.229969 0.272114 0.265542 0.180639 0.184233 0.207763 0.225568 0.333416 0.504775 0.185149 0.180531 0.181747 0.344316 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O N N N C C C C C C C C C C C 0.989066 0.062936 -0.537330 -0.448710 -0.442297 0.109584 -0.402014 0.345019 0.002692 0.376941 0.283164 0.209587 -0.505364 -0.050899 -0.136560 -0.197368 -0.217269 0.039655 0.085521 0.118555 0.315092 -0.00000 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oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bialaphos CONF89 water 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2058.3372532783 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529948463 PCM SMD-Coulomb. 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0286,-1.3788,-.2046;-1.6225,-1.9512,-.761;-2.9757,-1.0173,1.2725;.0433,2.5286,.1389;.7022,-.7155,-.4866;5.6488,-1.0813,-1.1279;5.2818,-.1677,.8974;-.753,.8157,1.396;-2.6342,3.4383,-.299;2.613,.0783,.4234;-2.4577,1.1844,-1.3283;-2.323,2.0319,-.0292;-3.476,.0356,-1.261;-.9074,1.8282,.5211;.5665,.2926,1.7234;-4.1651,-2.7224,-.5755;1.2959,-.1446,.4465;.4293,-.9066,2.6646;3.4586,-.3093,-.6966;3.4251,.7283,-1.8316;4.8764,-.5058,-.1961;-2.7774,1.859,-2.1254;-1.4837,.7918,-1.6339;-3.0372,1.6745,.7136;-3.625,-.3798,-2.2622;-4.4477,.3946,-.9077;1.1531,1.0762,2.2067;-1.5504,.1915,1.5411;-4.1148,-2.9758,-1.6357;-5.1791,-2.4079,-.321;-3.8913,-3.591,.0268;-1.9392,3.8062,-.9459;-2.5236,3.9727,.5599;1.4153,-1.2851,2.938;-.0925,-.6048,3.5751;-.1362,-1.7088,2.1847;3.1067,-1.2699,-1.0771;3.0399,.5903,1.1856;-.8139,-1.3955,-.5776;2.3928,.8638,-2.1566;3.8167,1.6869,-1.484;4.0199,.3841,-2.6786;6.5576,-1.1571,-.7897; 0.4472439 0.1509597 0.1367470 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 NBasis= 602 RedAO= T EigKep= 3.61D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 613 613 613 613 613 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.95896276440 -1389.95896276 1 1.385197549183e+03 -7.383248015576e+03 2.549793226678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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. 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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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.989066 -0.441839 -0.537330 -0.448710 -0.442298 -0.234732 -0.402014 -0.037307 -0.534965 0.043525 -0.089042 0.002864 -0.979058 -0.050899 -0.360926 -0.878598 -0.217269 -0.532981 -0.140048 -0.428871 0.315093 0.179637 0.192569 0.206723 0.233669 0.240026 0.224366 0.382326 0.228475 0.222786 0.229969 0.272114 0.265542 0.180639 0.184234 0.207763 0.225568 0.333416 0.504775 0.185148 0.180531 0.181747 0.344316 -0.00000 2.3944 -2.3881 -2.0819 3.9712 -103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490 22.2381 -16.9688 -5.2693 1.3284 4.1233 4.2490 129.2557 -38.1713 -3.0497 11.8602 -93.4209 -112.4313 7.1957 11.6800 10.6644 -25.8620 -5936.4006 -2038.1036 -1178.5945 -33.0483 -282.5133 75.4791 43.4458 46.9243 17.6799 -1520.2413 -1519.2948 -533.8300 116.7597 -25.5516 -5.5201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bialaphos CONF89water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9589628 RMSD=3.626e-09 Dipole=0.3142826,1.4324944,-0.5387942 Quadrupole=3.4332785,3.657991,-7.0912696,-13.457745,-4.2563769,-2.7072534 PG=C01 [X(C11H22N3O6P1)] 0 2.9389662664 -1.4501105231 0.5093476636 0 2.617822108 0.0692744499 0.059305051 0 2.2017941803 -1.8588254585 1.7761463494 0 -1.8919953584 -1.5847847112 -0.7014865179 0 0.1780886888 1.0391029483 -0.2778942885 0 -2.5185103576 5.1569128481 -1.1642612757 0 -3.5458242901 3.998847787 0.4712380586 0 -0.5508866883 -1.3169859517 1.109026337 0 -0.6993230658 -4.138879036 -1.1943208619 0 -1.8771373608 1.8709920125 0.1618847555 0 1.0980743819 -2.4414463992 -1.4366953547 0 0.0179757217 -3.0636460359 -0.5036578996 0 2.5407427265 -2.51558796 -0.9128908696 0 -0.9056013265 -1.9345756047 -0.0343358792 0 -1.1194028995 -0.0285838753 1.4814557911 0 4.7277342725 -1.4269645675 0.694377659 0 -0.8873144193 0.9968318643 0.3641642276 0 -0.4666081607 0.4718339242 2.7722424935 0 -1.8017320653 2.9307357899 -0.8336203163 0 -2.172492114 2.429605502 -2.2397740489 0 -2.7168507309 4.0645977736 -0.4135696757 0 1.0645912055 -2.9866843469 -2.3823426247 0 0.8487063904 -1.4034429725 -1.6746204743 0 0.5014102055 -3.5007233338 0.3708400671 0 3.2332816196 -2.2190127166 -1.7064077511 0 2.7980087376 -3.5380799203 -0.6192094207 0 -2.1948768431 -0.1409937856 1.6309215769 0 0.3556053954 -1.5608663125 1.515605676 0 5.1963579623 -1.0697154991 -0.2240432323 0 5.0734154529 -2.4391312855 0.9132448826 0 4.9869681543 -0.7663732054 1.5242863692 0 -1.2069897856 -3.7375370162 -1.9804515802 0 -1.4087360111 -4.5175022453 -0.5706253096 0 -0.9088640944 1.4225313844 3.0735473075 0 -0.6238871128 -0.2543982933 3.5723479459 0 0.607615225 0.6115018588 2.6303857911 0 -0.7813142359 3.3179448277 -0.8473230858 0 -2.7428034031 1.7634442342 0.6760255848 0 1.6533433968 0.3147384833 -0.0166320792 0 -1.5127589251 1.6028445906 -2.5059947985 0 -3.2069168299 2.0791470926 -2.2595203939 0 -2.050810637 3.2286534402 -2.9721534127 0 -3.1459046764 5.8497362841 -0.895217136 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 301.1079609999998 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oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bialaphos CONF89 water 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 946 623 86 86 2058.3372532783 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529948463 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.616850 0.000000 1.521594 2.614994 0.000000 4.982213 4.863452 4.793003 0.000000 3.799787 2.646993 4.088087 3.368897 0.000000 8.731425 7.332332 8.952533 6.786543 5.001365 0.000000 8.470248 7.321323 8.309647 5.940319 4.815477 2.251965 0.000000 3.543503 3.614464 2.883729 2.268975 2.829507 7.137979 6.134698 0.000000 4.834161 5.503052 4.736961 2.861599 5.331152 9.472175 8.780618 3.645617 0.000000 5.860487 4.843694 5.758043 3.562025 2.260398 3.601014 2.721762 3.580394 6.272566 0.000000 2.856346 3.294142 3.446737 3.196079 3.781986 8.419559 8.165990 3.234839 2.484081 5.477633 0.000000 3.487386 4.109905 3.379077 2.423666 4.112074 8.628311 7.970565 2.444417 1.465489 5.327763 1.557018 0.000000 1.821150 2.762720 2.788753 4.534342 4.315227 9.193829 9.022194 3.883680 3.634873 6.317823 1.536607 2.613846 0.000000 3.912927 4.054466 3.597150 1.241135 3.174345 7.359852 6.513977 1.347040 2.499414 3.932522 2.497648 1.532337 3.603709 0.000000 4.408638 3.999867 3.803548 2.789964 2.432849 5.987211 4.809186 1.456672 4.922476 2.433889 4.388020 3.800777 5.031377 2.444614 0.000000 1.798461 2.663415 2.781564 6.767139 5.265556 9.965442 9.896515 5.296024 6.354102 7.401648 4.329558 5.127947 2.924268 5.702908 6.063330 0.000000 4.544120 3.638583 4.437461 2.968121 1.244632 4.722622 4.011389 2.453927 5.370265 1.335972 4.359658 4.249723 5.071443 2.958426 1.534172 6.124753 0.000000 4.518020 4.127444 3.680292 4.281145 3.168716 6.454171 5.216898 2.444027 6.086580 3.280427 5.352625 4.844168 5.616855 3.722956 1.530585 5.907974 2.500291 0.000000 6.593148 5.340200 6.766018 4.518355 2.794065 2.361982 2.425979 4.835456 7.164137 1.455944 6.134567 6.273183 6.966047 5.011303 3.818733 7.997391 2.451700 4.564099 0.000000 6.981180 5.814124 7.324796 4.308171 3.362692 2.952061 3.420256 5.280248 6.812356 2.483395 5.921882 6.163446 6.959177 5.051242 4.582493 8.431815 3.238058 5.644751 1.538136 0.000000 7.953116 6.681688 8.004678 5.716538 4.189594 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3.675031 2.985481 5.081168 5.284986 10.206143 9.911537 4.374375 3.594863 7.192020 2.181895 2.822592 1.094497 4.077993 5.663521 3.147405 5.925711 6.183775 7.940350 7.933812 9.394502 2.533261 3.077393 2.501191 1.763916 0.000000 5.415539 5.067175 4.722579 2.759782 3.266064 5.998800 4.506463 2.087591 5.118766 2.511397 5.054294 4.242056 5.876714 2.766270 1.091614 7.103054 2.146868 2.159881 3.957784 4.646587 4.705253 5.901557 4.667310 4.488380 6.702301 6.444547 0.000000 2.774631 3.145758 1.888140 3.157179 3.163541 7.782724 6.871847 1.022992 3.886223 4.312233 3.169032 2.539639 3.403515 2.032885 2.127135 4.450602 3.067978 2.527260 5.508853 6.034734 6.693844 4.210655 3.231946 2.257165 4.369845 3.798966 2.921352 0.000000 2.403826 2.833096 3.686579 7.123061 5.443624 9.958620 10.129141 5.905001 6.717161 7.670139 4.488663 5.556040 3.101185 6.165864 6.624313 1.091207 6.451951 6.589635 8.083839 8.402879 9.434827 5.040290 4.595391 5.320359 2.715135 3.464254 7.676833 5.167252 0.000000 2.386874 3.612652 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3.809552 4.488359 3.828353 5.334701 5.747503 4.164291 4.288411 2.861524 3.954346 4.680238 0.000000 6.183096 5.098461 6.642123 3.682533 2.853279 3.929782 4.328753 4.745417 5.945549 2.705967 4.931140 5.303644 5.994192 4.357876 4.326205 7.639757 2.999374 5.498491 2.154910 1.090713 3.447943 5.265150 3.912220 6.195116 6.145798 6.969346 4.540962 5.447304 7.573779 8.450234 8.006423 5.374883 6.419900 5.615024 6.417608 5.644568 2.495550 3.415268 4.228516 0.000000 7.608822 6.583625 7.813347 4.192957 4.057930 3.338583 3.355168 5.471318 6.788706 2.770351 6.296488 6.319122 7.480681 5.133953 4.774426 9.163898 3.665472 5.950747 2.175532 1.092358 2.754943 6.627482 5.377604 7.197600 7.762491 8.384688 4.592253 6.339782 9.201822 9.952145 9.463294 6.157224 7.042841 5.844125 6.791772 6.373054 3.067975 2.988729 5.636117 1.777016 0.000000 7.675256 6.400590 8.155577 5.324503 4.125670 2.684288 3.832129 6.290361 7.698555 3.419883 6.665069 7.068690 7.636703 6.049893 5.595690 9.003716 4.179206 6.565656 2.173504 1.090717 2.772862 6.977394 5.616681 7.935613 7.694206 8.650785 5.706450 6.990731 8.862818 9.898217 9.257891 7.086841 8.135264 6.412224 7.549719 6.730910 2.476792 3.991854 5.562982 1.774840 1.779267 0.000000 9.606572 8.218601 9.754793 7.542011 5.879814 0.972632 2.335150 7.881181 10.288229 4.307858 9.329966 9.466353 10.115183 8.145894 6.656571 10.838421 5.498905 7.039227 3.214212 3.801665 1.898102 9.900613 8.317031 10.116170 10.317788 11.114737 6.570744 8.543399 10.859219 11.812412 10.759671 9.841389 10.516784 6.352605 7.973717 7.345603 3.464614 4.396485 7.378407 4.826786 4.010285 3.518945 0.000000 C11H22N3O6P 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 0 301.1079609999998 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0.4472439 0.1509597 0.1367470 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 NBasis= 602 RedAO= T EigKep= 3.61D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 613 613 613 613 613 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.95896276440 -1389.95896276 1 1.385197549183e+03 -7.383248015576e+03 2.549793226678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323832509 LenY= 11323443757 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. 1 Singlet-A 5.5674 222.70 0.0046 0.000 84 88 0.12230 84 90 0.11333 86 88 0.42942 86 89 0.27673 86 90 0.32083 86 91 0.17744 86 92 0.10321 -1389.75436561 2 Singlet-A 5.8485 211.99 0.0045 0.000 81 88 -0.15930 85 87 0.17435 85 88 -0.31543 86 87 0.48887 86 88 -0.13033 86 89 0.12103 86 90 0.12995 3 Singlet-A 5.9105 209.77 0.0042 0.000 81 87 -0.12561 81 88 0.19843 82 88 -0.11524 85 87 -0.17630 85 88 0.38811 86 87 0.43453 4 Singlet-A 5.9493 208.40 0.0027 0.000 79 87 0.53399 79 88 0.11376 80 87 0.27679 81 87 0.24221 83 87 0.10386 86 87 0.10718 5 Singlet-A 6.0869 203.69 0.0162 0.000 86 87 0.18400 86 88 0.46251 86 89 -0.34627 86 90 -0.17786 86 91 -0.15649 86 92 0.14675 6 Singlet-A 6.1640 201.14 0.0053 0.000 84 89 0.11057 84 90 0.13319 86 88 -0.23783 86 89 -0.35033 86 90 0.23618 86 92 0.40190 7 Singlet-A 6.2355 198.84 0.0043 0.000 79 87 -0.11442 83 87 0.46647 84 87 -0.44740 86 87 0.13411 8 Singlet-A 6.2995 196.82 0.0033 0.000 81 88 0.17919 83 87 0.11561 85 87 0.62926 85 88 0.16400 9 Singlet-A 6.3196 196.19 0.0187 0.000 82 88 0.19455 82 89 0.10260 82 90 0.10573 83 88 0.15982 84 88 0.35576 84 89 0.16851 84 90 0.20039 85 88 0.11875 86 90 -0.32174 86 92 -0.12863 10 Singlet-A 6.4380 192.58 0.0200 0.000 79 88 -0.10365 81 87 -0.19877 81 88 0.40475 83 88 -0.10839 85 88 -0.39051 86 90 -0.15719 PT13021.500S Tue Apr 4 22:39:41 2023 -77.14648 -19.18467 -19.13745 -19.13706 -19.11784 -19.10391 -19.08682 -14.35684 -14.33802 -14.29722 -10.32851 -10.29435 -10.27738 -10.23698 -10.22710 -10.20904 -10.17852 -10.17799 -10.16980 -10.16829 -10.16695 -6.63264 -4.79580 -4.79320 -4.79222 -1.12934 -1.06740 -1.04844 -1.04294 -1.04136 -0.96920 -0.94954 -0.93351 -0.89228 -0.80514 -0.78861 -0.77024 -0.73873 -0.69419 -0.68444 -0.66497 -0.63909 -0.61105 -0.60437 -0.58588 -0.58178 -0.54653 -0.52219 -0.51872 -0.50630 -0.50053 -0.49628 -0.48884 -0.47889 -0.46830 -0.46071 -0.45320 -0.44685 -0.44564 -0.43825 -0.43120 -0.42496 -0.41627 -0.41109 -0.40962 -0.39639 -0.39553 -0.39165 -0.38878 -0.38261 -0.37902 -0.37437 -0.36927 -0.36265 -0.35931 -0.34666 -0.34474 -0.33080 -0.30869 -0.30452 -0.29614 -0.29058 -0.28579 -0.27980 -0.27188 -0.25348 -0.02130 -0.01030 -0.00095 0.00302 0.01054 0.01248 0.01904 0.02633 0.03175 0.03425 0.04016 0.04332 0.04773 0.05366 0.05884 0.06072 0.06474 0.06634 0.07307 0.07439 0.07537 0.07937 0.08456 0.08713 0.09023 0.09308 0.09754 0.10127 0.10391 0.11043 0.11175 0.11332 0.11553 0.12319 0.12640 0.12899 0.12973 0.13158 0.13790 0.13874 0.14250 0.14841 0.15207 0.15392 0.15721 0.16149 0.16292 0.16583 0.16725 0.16998 0.17157 0.17979 0.18109 0.18249 0.18866 0.19057 0.19214 0.19341 0.19612 0.19940 0.19993 0.20855 0.21085 0.21297 0.21590 0.21749 0.22176 0.22442 0.22846 0.23190 0.23518 0.23906 0.24060 0.24172 0.24558 0.25055 0.25531 0.25772 0.26022 0.26127 0.26890 0.27191 0.27216 0.27558 0.28092 0.28352 0.28418 0.29070 0.29356 0.29620 0.30166 0.30222 0.30782 0.31160 0.31469 0.31869 0.32031 0.32056 0.32598 0.32761 0.33015 0.33445 0.34016 0.34544 0.34726 0.35557 0.35640 0.35859 0.36484 0.36902 0.37237 0.37725 0.38017 0.38540 0.39005 0.39182 0.39639 0.40220 0.40545 0.41024 0.42029 0.42543 0.42924 0.43362 0.43853 0.44578 0.44880 0.46079 0.47296 0.47960 0.48117 0.48673 0.49405 0.49859 0.51432 0.51673 0.52037 0.52176 0.53464 0.54022 0.54618 0.55519 0.56355 0.56388 0.57315 0.58362 0.59096 0.59785 0.60816 0.61198 0.62210 0.62840 0.63813 0.64082 0.65010 0.65535 0.65668 0.66297 0.66663 0.67303 0.67647 0.67714 0.67974 0.69059 0.69641 0.69965 0.70632 0.70862 0.71485 0.71844 0.71948 0.72698 0.73220 0.74260 0.74325 0.75345 0.75501 0.76246 0.76401 0.77479 0.78103 0.79594 0.80133 0.80780 0.81777 0.82474 0.83361 0.83812 0.85603 0.86719 0.87402 0.87948 0.88395 0.89839 0.91154 0.91640 0.91990 0.92974 0.93711 0.94731 0.95945 0.96667 0.98850 0.99186 1.01427 1.02679 1.03330 1.04603 1.06338 1.07009 1.07188 1.08677 1.09686 1.11151 1.12246 1.12400 1.13047 1.13704 1.13958 1.14974 1.16173 1.16380 1.17880 1.19734 1.19923 1.20316 1.20733 1.21494 1.22053 1.22730 1.22909 1.24452 1.24731 1.25953 1.26693 1.28218 1.28847 1.29484 1.30567 1.30915 1.33041 1.34086 1.34938 1.35722 1.36906 1.38668 1.39453 1.40521 1.42287 1.44590 1.44942 1.45896 1.46950 1.47604 1.48831 1.49983 1.50461 1.51780 1.52608 1.53227 1.53639 1.54147 1.55014 1.56440 1.56748 1.57623 1.58367 1.58989 1.59511 1.60126 1.60976 1.61714 1.61984 1.62813 1.63793 1.64342 1.64607 1.65532 1.65883 1.66750 1.66964 1.67756 1.68624 1.70061 1.70297 1.70729 1.71406 1.72404 1.72843 1.73631 1.74699 1.75419 1.76318 1.76672 1.78124 1.79225 1.80444 1.80849 1.81880 1.82196 1.83244 1.83637 1.84650 1.86541 1.87685 1.87847 1.88064 1.90214 1.91098 1.91765 1.93097 1.94146 1.95579 1.96577 1.96896 1.97280 1.97953 1.99559 2.01311 2.01925 2.03893 2.05319 2.06081 2.07369 2.08025 2.09321 2.09742 2.11834 2.13486 2.14113 2.15817 2.17827 2.18415 2.19735 2.20650 2.22232 2.22608 2.24535 2.25266 2.26733 2.29445 2.31835 2.33608 2.33717 2.35478 2.37177 2.38639 2.40884 2.42733 2.46395 2.47394 2.48851 2.50341 2.51808 2.52076 2.52726 2.52854 2.54051 2.54421 2.56120 2.56431 2.56951 2.57818 2.58241 2.59328 2.60772 2.61202 2.61630 2.62507 2.63759 2.64853 2.65489 2.66600 2.67293 2.69326 2.69626 2.70103 2.71592 2.72463 2.74104 2.74585 2.76315 2.76599 2.77984 2.80189 2.81872 2.82241 2.83144 2.83803 2.85312 2.85950 2.86721 2.87453 2.87618 2.89061 2.89692 2.90849 2.91456 2.91553 2.92520 2.94237 2.94977 2.96195 2.97488 2.97983 2.99813 2.99989 3.00747 3.01661 3.02810 3.03197 3.04735 3.05342 3.06191 3.06585 3.10466 3.10922 3.11853 3.13299 3.14867 3.17145 3.19090 3.21043 3.23859 3.24454 3.25999 3.31036 3.31824 3.32835 3.34768 3.35182 3.35613 3.38837 3.42048 3.42903 3.46185 3.54940 3.57639 3.58084 3.59542 3.63132 3.64034 3.68919 3.72079 3.74596 3.75703 3.76561 3.78739 3.82134 3.82912 3.83120 3.83557 3.84975 3.89405 3.92917 3.95636 3.98135 4.02817 4.05710 4.07423 4.08531 4.15584 4.18976 4.24780 4.24845 4.26986 4.30139 4.72604 4.83230 4.83463 4.89651 4.95415 4.96398 5.01456 5.02616 5.04157 5.06951 5.10517 5.12873 5.16921 5.17914 5.20775 5.26726 5.29479 5.35782 5.39173 5.60924 5.61336 5.80700 5.82881 5.84282 7.29623 13.99312 14.04729 14.11415 23.77832 23.80175 23.81700 23.82871 23.88085 23.89187 23.90829 23.93846 23.95951 23.97297 23.98977 35.60193 35.62781 35.64031 49.86293 49.93625 49.95947 49.98513 50.02366 50.04871 163.41867 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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.989066 -0.441839 -0.537330 -0.448710 -0.442298 -0.234732 -0.402014 -0.037307 -0.534965 0.043525 -0.089042 0.002864 -0.979058 -0.050899 -0.360926 -0.878598 -0.217269 -0.532981 -0.140048 -0.428871 0.315093 0.179637 0.192569 0.206723 0.233669 0.240026 0.224366 0.382326 0.228475 0.222786 0.229969 0.272114 0.265542 0.180639 0.184234 0.207763 0.225568 0.333416 0.504775 0.185148 0.180531 0.181747 0.344316 -0.00000 2.3944 -2.3881 -2.0819 3.9712 -103.9664 -143.1732 -131.4738 1.3284 4.1233 4.2490 22.2381 -16.9688 -5.2693 1.3284 4.1233 4.2490 129.2557 -38.1713 -3.0497 11.8602 -93.4209 -112.4313 7.1957 11.6800 10.6644 -25.8620 -5936.4006 -2038.1036 -1178.5945 -33.0483 -282.5133 75.4791 43.4458 46.9243 17.6799 -1520.2413 -1519.2948 -533.8300 116.7597 -25.5516 -5.5201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-04-04T00:00:00.000 0 Electronicspectrum bialaphos CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9589628 RMSD=3.552e-09 PG=C01 [X(C11H22N3O6P1)] 0 2.9389662664 -1.4501105231 0.5093476636 0 2.617822108 0.0692744499 0.059305051 0 2.2017941803 -1.8588254585 1.7761463494 0 -1.8919953584 -1.5847847112 -0.7014865179 0 0.1780886888 1.0391029483 -0.2778942885 0 -2.5185103576 5.1569128481 -1.1642612757 0 -3.5458242901 3.998847787 0.4712380586 0 -0.5508866883 -1.3169859517 1.109026337 0 -0.6993230658 -4.138879036 -1.1943208619 0 -1.8771373608 1.8709920125 0.1618847555 0 1.0980743819 -2.4414463992 -1.4366953547 0 0.0179757217 -3.0636460359 -0.5036578996 0 2.5407427265 -2.51558796 -0.9128908696 0 -0.9056013265 -1.9345756047 -0.0343358792 0 -1.1194028995 -0.0285838753 1.4814557911 0 4.7277342725 -1.4269645675 0.694377659 0 -0.8873144193 0.9968318643 0.3641642276 0 -0.4666081607 0.4718339242 2.7722424935 0 -1.8017320653 2.9307357899 -0.8336203163 0 -2.172492114 2.429605502 -2.2397740489 0 -2.7168507309 4.0645977736 -0.4135696757 0 1.0645912055 -2.9866843469 -2.3823426247 0 0.8487063904 -1.4034429725 -1.6746204743 0 0.5014102055 -3.5007233338 0.3708400671 0 3.2332816196 -2.2190127166 -1.7064077511 0 2.7980087376 -3.5380799203 -0.6192094207 0 -2.1948768431 -0.1409937856 1.6309215769 0 0.3556053954 -1.5608663125 1.515605676 0 5.1963579623 -1.0697154991 -0.2240432323 0 5.0734154529 -2.4391312855 0.9132448826 0 4.9869681543 -0.7663732054 1.5242863692 0 -1.2069897856 -3.7375370162 -1.9804515802 0 -1.4087360111 -4.5175022453 -0.5706253096 0 -0.9088640944 1.4225313844 3.0735473075 0 -0.6238871128 -0.2543982933 3.5723479459 0 0.607615225 0.6115018588 2.6303857911 0 -0.7813142359 3.3179448277 -0.8473230858 0 -2.7428034031 1.7634442342 0.6760255848 0 1.6533433968 0.3147384833 -0.0166320792 0 -1.5127589251 1.6028445906 -2.5059947985 0 -3.2069168299 2.0791470926 -2.2595203939 0 -2.050810637 3.2286534402 -2.9721534127 0 -3.1459046764 5.8497362841 -0.895217136 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C11H22N3O6P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 301.1079609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;8;9;10;2;3;4;5;6;7;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nP0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.939,-1.4501,.5093;2.6178,.0693,.0593;2.2018,-1.8588,1.7761;-1.892,-1.5848,-.7015;.1781,1.0391,-.2779;-2.5185,5.1569,-1.1643;-3.5458,3.9988,.4712;-.5509,-1.317,1.109;-.6993,-4.1389,-1.1943;-1.8771,1.871,.1619;1.0981,-2.4414,-1.4367;.018,-3.0636,-.5037;2.5407,-2.5156,-.9129;-.9056,-1.9346,-.0343;-1.1194,-.0286,1.4815;4.7277,-1.427,.6944;-.8873,.9968,.3642;-.4666,.4718,2.7722;-1.8017,2.9307,-.8336;-2.1725,2.4296,-2.2398;-2.7169,4.0646,-.4136;1.0646,-2.9867,-2.3823;.8487,-1.4034,-1.6746;.5014,-3.5007,.3708;3.2333,-2.219,-1.7064;2.798,-3.5381,-.6192;-2.1949,-.141,1.6309;.3556,-1.5609,1.5156;5.1964,-1.0697,-.224;5.0734,-2.4391,.9132;4.987,-.7664,1.5243;-1.207,-3.7375,-1.9805;-1.4087,-4.5175,-.5706;-.9089,1.4225,3.0735;-.6239,-.2544,3.5723;.6076,.6115,2.6304;-.7813,3.3179,-.8473;-2.7428,1.7634,.676;1.6533,.3147,-.0166;-1.5128,1.6028,-2.506;-3.2069,2.0791,-2.2595;-2.0508,3.2287,-2.9722;-3.1459,5.8497,-.8952; oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bialaphos CONF89 water 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1151 A 1025 A 1025 1474 1151 86 86 2058.3372532783 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529948463 PCM SMD-Coulomb. 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0.4472439 0.1509597 0.1367470 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 NBasis= 1025 RedAO= T EigKep= 2.20D-06 NBF= 1025 NBsUse= 1025 1.00D-06 EigRej= -1.00D+00 NBFU= 1025 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= 1124 1124 1124 1124 1124 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1389.96517254504 -1390.04870138544 -0.083528840394 -1390.04858667102 0.000114714415 -1390.04964376437 -0.001057093348 -1390.04969451293 -0.000050748562 -1390.04970142221 -0.000006909276 -1390.04970196519 -0.000000542980 -1390.04970204758 -0.000000082392 -1390.04970205051 -0.000000002929 -1390.04970205055 -0.000000000048 -1390.04970205095 -0.000000000399 -1390.04970205091 0.000000000041 -1390.04970205 12 1.384866431388e+03 -7.383655597604e+03 2.550441187214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321951265 LenY= 11320625313 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. 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0.49338 0.49626 0.50006 0.50679 0.51227 0.51905 0.52384 0.52584 0.53184 0.53639 0.54051 0.54781 0.55179 0.55523 0.55586 0.56238 0.56517 0.56763 0.57345 0.57837 0.58106 0.58828 0.58992 0.59468 0.59934 0.60612 0.60731 0.61513 0.61735 0.62172 0.62415 0.62678 0.62861 0.63913 0.64268 0.64854 0.65208 0.65330 0.65705 0.66140 0.66389 0.66728 0.67402 0.67873 0.68576 0.68655 0.69071 0.69414 0.69763 0.70337 0.70654 0.71068 0.71215 0.71766 0.72159 0.72252 0.73214 0.73435 0.73962 0.74292 0.74938 0.75289 0.75775 0.76055 0.76498 0.77182 0.77647 0.78078 0.78305 0.78784 0.79097 0.80099 0.80550 0.80819 0.81185 0.81437 0.81629 0.82327 0.83240 0.83712 0.84389 0.84591 0.85687 0.86112 0.87189 0.87460 0.88152 0.88897 0.89225 0.90080 0.90590 0.91474 0.92034 0.92551 0.92948 0.93205 0.93941 0.94125 0.94432 0.95240 0.95928 0.96179 0.96335 0.96751 0.97374 0.97776 0.98411 0.99326 0.99979 1.00083 1.00341 1.01233 1.01758 1.02525 1.03138 1.03666 1.04611 1.04984 1.06094 1.06200 1.06589 1.06966 1.07758 1.07917 1.08447 1.09067 1.09156 1.09809 1.10297 1.10868 1.11424 1.11683 1.12184 1.12359 1.12827 1.13284 1.13743 1.14034 1.14853 1.15234 1.15642 1.16017 1.16445 1.16745 1.17267 1.17561 1.18286 1.18819 1.18936 1.19567 1.19923 1.20182 1.20497 1.21409 1.21860 1.22069 1.22833 1.23034 1.23573 1.23695 1.24585 1.25257 1.25461 1.26029 1.26508 1.26880 1.27524 1.27715 1.28059 1.29075 1.29535 1.30546 1.30886 1.31004 1.31414 1.31797 1.33115 1.33395 1.33844 1.34204 1.34469 1.34856 1.35613 1.36418 1.36637 1.37177 1.37853 1.38300 1.38793 1.39200 1.39373 1.40249 1.40329 1.40783 1.41087 1.42118 1.42975 1.43374 1.43877 1.44714 1.45249 1.45685 1.46580 1.46933 1.47821 1.48010 1.48291 1.48497 1.49566 1.50133 1.50382 1.50673 1.51621 1.52327 1.52708 1.52958 1.53842 1.54861 1.55097 1.55623 1.56544 1.56750 1.57082 1.57597 1.58316 1.58486 1.59702 1.59942 1.60724 1.61155 1.61891 1.62341 1.62720 1.64030 1.65812 1.65910 1.66659 1.67002 1.67858 1.68378 1.69432 1.70368 1.70995 1.71685 1.72004 1.72357 1.74331 1.74489 1.75975 1.76893 1.77050 1.77332 1.79833 1.80885 1.81261 1.82759 1.83100 1.84124 1.84328 1.85260 1.86289 1.87222 1.88014 1.88848 1.89437 1.89899 1.90341 1.92775 1.93012 1.94766 1.95005 1.96977 1.97247 1.98318 1.99222 1.99983 2.00697 2.01217 2.01721 2.02247 2.02716 2.03413 2.04377 2.05575 2.07014 2.07816 2.08128 2.09146 2.11165 2.11863 2.12149 2.12332 2.12911 2.14442 2.14830 2.15235 2.16288 2.16971 2.17930 2.18719 2.19984 2.20051 2.20976 2.21965 2.22979 2.24343 2.25904 2.26985 2.28234 2.29011 2.29983 2.30573 2.31800 2.33163 2.34103 2.34309 2.34923 2.36092 2.37196 2.37477 2.40093 2.42060 2.43362 2.44222 2.44840 2.45916 2.49126 2.50480 2.50884 2.51821 2.54329 2.54789 2.56420 2.58550 2.61737 2.63567 2.65701 2.66827 2.71141 2.72085 2.72815 2.74061 2.76642 2.77302 2.77887 2.80374 2.80479 2.82535 2.82875 2.83813 2.84618 2.85222 2.85602 2.86870 2.87553 2.88254 2.88862 2.91095 2.91806 2.92440 2.93274 2.93751 2.94638 2.95392 2.95551 2.96875 2.97611 2.98739 2.99734 3.00189 3.00447 3.02018 3.03282 3.05057 3.05667 3.06925 3.07474 3.08206 3.08607 3.10257 3.11859 3.12430 3.12823 3.13350 3.13896 3.14757 3.15538 3.16610 3.17118 3.17907 3.18856 3.20905 3.21554 3.21937 3.22015 3.23176 3.23458 3.24567 3.26737 3.26955 3.28249 3.29289 3.30456 3.30899 3.31481 3.32703 3.33164 3.33958 3.34470 3.34913 3.35806 3.36287 3.37049 3.38122 3.38697 3.39507 3.40495 3.40882 3.41528 3.42619 3.43335 3.44522 3.45436 3.46638 3.47187 3.47527 3.49096 3.49818 3.50440 3.51216 3.51573 3.52802 3.53950 3.55201 3.55874 3.56549 3.56724 3.57787 3.58097 3.59426 3.60303 3.61031 3.62374 3.63319 3.63837 3.65265 3.66028 3.67593 3.67744 3.68972 3.69315 3.69948 3.71426 3.72096 3.72668 3.73666 3.74803 3.76130 3.76582 3.76915 3.77486 3.78410 3.78873 3.80267 3.80657 3.81382 3.82969 3.84066 3.85329 3.86035 3.86902 3.88320 3.89889 3.90803 3.91707 3.92111 3.93352 3.93553 3.94456 3.95108 3.96110 3.97573 3.97960 4.00326 4.01778 4.02097 4.03946 4.05750 4.06366 4.08438 4.09376 4.09848 4.11228 4.12301 4.13577 4.16311 4.16360 4.17031 4.19470 4.20169 4.21539 4.22259 4.23997 4.25265 4.25601 4.26891 4.27311 4.27878 4.29255 4.29685 4.30320 4.30812 4.31807 4.32518 4.33534 4.34508 4.34766 4.35057 4.36477 4.36631 4.38303 4.38571 4.39414 4.40119 4.40625 4.43025 4.43394 4.43796 4.44366 4.45127 4.46674 4.48943 4.49238 4.50091 4.50763 4.51287 4.51823 4.54531 4.55178 4.56882 4.57977 4.59333 4.59835 4.60803 4.61022 4.62781 4.63466 4.64381 4.64672 4.67437 4.68586 4.70119 4.70925 4.71965 4.72607 4.73271 4.73817 4.75408 4.75726 4.77301 4.78714 4.80033 4.81612 4.82346 4.83492 4.84073 4.87173 4.88482 4.89233 4.91679 4.92865 4.93878 4.95687 4.96277 4.97385 5.00332 5.01346 5.01919 5.04292 5.05112 5.06944 5.07188 5.09094 5.09248 5.11070 5.11292 5.13665 5.14937 5.16562 5.16878 5.18111 5.19126 5.20209 5.22049 5.22510 5.25501 5.26606 5.28317 5.29091 5.32925 5.36154 5.37162 5.38094 5.39332 5.42210 5.43325 5.45030 5.46701 5.47434 5.48158 5.48427 5.50600 5.51662 5.52079 5.54688 5.55806 5.56895 5.57819 5.58928 5.59326 5.62276 5.63274 5.64191 5.64851 5.65223 5.66896 5.68097 5.70087 5.71356 5.72231 5.72477 5.74014 5.76775 5.78982 5.79033 5.79841 5.80432 5.81941 5.82424 5.82935 5.83122 5.85626 5.87106 5.87872 5.90740 5.93927 5.95849 5.98914 6.01485 6.06956 6.08396 6.13988 6.16051 6.24182 6.27117 6.29001 6.30514 6.31456 6.32498 6.33614 6.34740 6.72019 6.76120 6.86503 6.94706 6.96495 7.01326 7.05397 7.06747 7.19724 7.20585 7.23771 7.24079 7.24224 7.25507 7.26289 7.28014 7.29832 7.32072 7.34227 7.35611 7.36641 7.39561 7.41431 7.44988 7.52931 7.55385 7.55449 7.56831 7.57217 7.62413 7.65634 7.68215 7.70120 7.71474 7.72612 7.72920 7.79319 7.80832 7.82069 7.86029 7.86978 7.89692 7.91182 7.92649 7.93221 7.96717 8.02987 8.08450 8.12267 8.14729 8.16873 8.21569 8.24020 8.28036 8.35876 8.38084 8.39441 8.43934 8.47057 8.48113 8.55931 8.63931 8.71479 8.76834 10.36236 10.39275 10.40855 10.46839 10.63604 10.67102 10.69415 10.86917 10.90088 11.16255 11.19135 11.21910 11.26867 11.38148 11.40120 14.21459 14.32737 14.34831 14.37604 14.40876 14.41025 14.42503 14.44555 14.44686 14.46383 14.46876 14.48013 14.48080 14.48943 14.49162 14.52074 14.56001 14.57804 14.61068 14.66130 14.67551 14.68216 14.72624 14.74569 14.83194 14.85571 14.86423 14.93192 15.02428 15.06885 15.11787 15.16006 15.22154 24.19756 24.27294 24.33735 24.35380 24.42764 24.48131 24.50122 24.51795 25.03161 25.15736 25.16931 35.97649 36.19801 36.20738 50.10197 50.15530 50.17763 50.44532 50.45251 50.45906 164.27295 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 P O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.232529 -0.809325 -0.803958 -0.892983 -0.886711 -0.581769 -0.808378 -0.637491 -0.984946 -0.724770 0.053016 0.351415 -0.873847 0.785959 0.296530 -0.622599 0.497575 -0.454606 0.149477 -0.439305 1.109064 0.133954 0.212865 0.151407 0.192609 0.202032 0.160881 0.379070 0.192287 0.185976 0.180698 0.259183 0.259550 0.172819 0.165531 0.194794 0.172465 0.285326 0.666364 0.195906 0.183743 0.175583 0.322081 -0.00000 2.3890 -2.5041 -2.0996 4.0480 -104.0568 -142.1524 -130.5396 1.1007 3.5141 4.4640 21.5261 -16.5695 -4.9566 1.1007 3.5141 4.4640 125.6127 -40.0831 -2.5263 10.5267 -91.8411 -112.2212 6.9396 10.8325 9.6232 -25.0447 -5944.6967 -2028.9465 -1175.6038 -39.7942 -290.1895 75.5739 45.2016 42.9149 18.7437 -1508.7990 -1507.9495 -531.4289 117.0759 -24.5351 -5.3650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2023-04-04T00:00:00.000 0 Single Point bialaphos CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1390.0497021 RMSD=2.530e-09 Dipole=0.35011,1.4603796,-0.5301813 Quadrupole=3.1303093,3.7650471,-6.8953564,-12.923745,-4.1566185,-3.0306892 PG=C01 [X(C11H22N3O6P1)] 0 2.9389662664 -1.4501105231 0.5093476636 0 2.617822108 0.0692744499 0.059305051 0 2.2017941803 -1.8588254585 1.7761463494 0 -1.8919953584 -1.5847847112 -0.7014865179 0 0.1780886888 1.0391029483 -0.2778942885 0 -2.5185103576 5.1569128481 -1.1642612757 0 -3.5458242901 3.998847787 0.4712380586 0 -0.5508866883 -1.3169859517 1.109026337 0 -0.6993230658 -4.138879036 -1.1943208619 0 -1.8771373608 1.8709920125 0.1618847555 0 1.0980743819 -2.4414463992 -1.4366953547 0 0.0179757217 -3.0636460359 -0.5036578996 0 2.5407427265 -2.51558796 -0.9128908696 0 -0.9056013265 -1.9345756047 -0.0343358792 0 -1.1194028995 -0.0285838753 1.4814557911 0 4.7277342725 -1.4269645675 0.694377659 0 -0.8873144193 0.9968318643 0.3641642276 0 -0.4666081607 0.4718339242 2.7722424935 0 -1.8017320653 2.9307357899 -0.8336203163 0 -2.172492114 2.429605502 -2.2397740489 0 -2.7168507309 4.0645977736 -0.4135696757 0 1.0645912055 -2.9866843469 -2.3823426247 0 0.8487063904 -1.4034429725 -1.6746204743 0 0.5014102055 -3.5007233338 0.3708400671 0 3.2332816196 -2.2190127166 -1.7064077511 0 2.7980087376 -3.5380799203 -0.6192094207 0 -2.1948768431 -0.1409937856 1.6309215769 0 0.3556053954 -1.5608663125 1.515605676 0 5.1963579623 -1.0697154991 -0.2240432323 0 5.0734154529 -2.4391312855 0.9132448826 0 4.9869681543 -0.7663732054 1.5242863692 0 -1.2069897856 -3.7375370162 -1.9804515802 0 -1.4087360111 -4.5175022453 -0.5706253096 0 -0.9088640944 1.4225313844 3.0735473075 0 -0.6238871128 -0.2543982933 3.5723479459 0 0.607615225 0.6115018588 2.6303857911 0 -0.7813142359 3.3179448277 -0.8473230858 0 -2.7428034031 1.7634442342 0.6760255848 0 1.6533433968 0.3147384833 -0.0166320792 0 -1.5127589251 1.6028445906 -2.5059947985 0 -3.2069168299 2.0791470926 -2.2595203939 0 -2.050810637 3.2286534402 -2.9721534127 0 -3.1459046764 5.8497362841 -0.895217136