Gaussian 16 GINC-FUENTE APULGAR Optimization bialaphos CONF89 gas 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 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:2.878,-1.4183,.5348;2.6726,.0901,.0579;2.1343,-1.8327,1.7709;-1.8315,-1.358,-.6747;.2556,1.1406,-.1584;-2.6989,5.0067,-1.2467;-3.7002,3.7904,.334;-.4913,-1.2585,1.1296;-.8192,-3.9203,-1.3179;-1.8361,1.8638,.1987;1.0792,-2.3813,-1.4645;-.0416,-2.959,-.563;2.4999,-2.4719,-.9048;-.8882,-1.7981,-.0382;-1.0325,.0066,1.5391;4.67,-1.4989,.736;-.8147,1.0379,.4332;-.3508,.48,2.8182;-1.8004,2.8724,-.8301;-2.0609,2.2863,-2.2218;-2.8377,3.9218,-.4903;1.0589,-2.9653,-2.3857;.8613,-1.3507,-1.757;.415,-3.4889,.2776;3.2067,-2.2038,-1.6952;2.7242,-3.5051,-.6243;-2.1071,-.0962,1.7241;.3914,-1.5673,1.5494;5.1937,-1.1663,-.1588;4.9697,-2.5212,.9623;4.9672,-.8651,1.5704;-1.3868,-3.422,-1.9942;-1.4747,-4.3886,-.7054;-.7494,1.4425,3.1363;-.5199,-.2379,3.6198;.725,.5798,2.6788;-.8133,3.3409,-.8231;-2.7262,1.6799,.6342;1.7407,.4303,.015;-1.3236,1.5148,-2.4312;-3.049,1.8301,-2.2743;-1.9854,3.0521,-2.9918;-3.4012,5.6325,-1.0246; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011680/Gau-30450.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011680/" chk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 1.5953 1.501 1.8236 1.805 0.993 1.2201 1.2272 1.3299 0.9666 1.2002 1.3462 1.4356 1.0251 1.4487 1.0138 1.012 1.3343 1.4412 1.0078 1.55 1.5297 1.091 1.0932 1.5296 1.0936 1.0937 1.0938 1.5277 1.5249 1.0952 1.0887 1.0891 1.0891 1.0893 1.0892 1.0894 1.5324 1.5141 1.0927 1.0875 1.0896 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 116.3228 106.4762 101.7314 112.8234 112.8204 105.5478 117.2395 108.7647 119.3072 119.2345 118.2445 108.7795 109.8387 105.5823 122.665 119.1556 117.2577 115.8944 106.1454 111.2706 107.1305 109.8114 105.9652 109.4159 112.6635 107.6444 108.4747 109.0086 109.579 116.5636 107.1533 107.5085 108.736 109.8871 106.5213 122.403 121.5106 116.0175 109.5539 110.1429 109.5956 109.5029 108.9959 109.029 111.8562 109.7659 109.2879 108.9741 108.7012 108.1769 122.0773 121.9909 115.8458 110.8371 110.078 111.2576 108.1005 108.5317 107.9297 112.1108 107.9294 108.5292 110.6405 108.8683 108.6841 109.3301 110.983 111.19 107.9711 108.4135 108.8621 123.7046 111.4836 124.791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -47.5583 79.1411 -170.5609 -61.3051 60.7107 174.8801 67.4626 -170.5216 -56.3522 -168.9052 -46.8894 67.28 -52.8947 -173.9852 67.5283 -178.2558 60.6537 -57.8328 58.1101 -62.9804 178.5331 -0.8405 177.5702 -10.9604 166.0609 -170.3633 6.658 -54.3347 -174.8419 65.2099 105.2711 -15.2361 -135.1843 -72.174 48.5754 169.4986 172.7193 -66.5312 54.392 4.7043 -178.6044 173.4086 -9.9001 78.8993 -159.0034 -41.3868 -90.0065 32.0908 149.7074 -126.5032 110.2318 -9.0293 -7.7262 -130.9912 109.7477 107.107 -16.158 -135.4191 -68.9392 169.8782 53.6453 172.8259 51.6433 -64.5896 58.1828 -62.9998 -179.2328 -34.4345 148.5153 86.8523 -90.1978 -154.2457 28.7041 -44.5202 138.7854 76.3755 -100.3189 -164.4324 18.8732 179.69 -60.7685 58.8283 59.1521 178.6936 -61.7095 -60.0195 59.5219 179.1188 -57.7225 61.272 -177.3927 -178.2605 -59.266 62.0693 62.3662 -178.6392 -57.304 168.267 -13.343 -68.734 109.6561 50.7503 -130.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2080.4989905171 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= 3.42D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 Berny optimization. local minimum Step number 20 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00320 0.00340 0.00430 0.00492 0.00521 0.00593 0.00823 0.00893 0.00984 0.01113 0.01626 0.01997 0.02306 0.02505 0.02612 0.02933 0.03475 0.03663 0.03964 0.04510 0.04562 0.04627 0.04740 0.04953 0.05002 0.05082 0.05244 0.05441 0.05501 0.05629 0.05669 0.05756 0.05845 0.05978 0.06099 0.06361 0.06463 0.06763 0.06778 0.07411 0.08668 0.08741 0.08937 0.09505 0.10837 0.12661 0.14053 0.14320 0.15546 0.15618 0.15848 0.15936 0.16000 0.16002 0.16010 0.16022 0.16035 0.16061 0.16071 0.16143 0.16180 0.17001 0.17116 0.17935 0.17953 0.18384 0.18889 0.20390 0.21250 0.21811 0.22908 0.24263 0.24701 0.24851 0.25132 0.25373 0.25624 0.26403 0.27450 0.28690 0.29033 0.29397 0.29863 0.30040 0.31977 0.33251 0.34254 0.34337 0.34396 0.34412 0.34495 0.34537 0.34685 0.34854 0.34876 0.34893 0.34912 0.34926 0.34959 0.34972 0.35101 0.35234 0.38269 0.38752 0.40158 0.43513 0.45179 0.45599 0.46221 0.46653 0.47372 0.50986 0.54010 0.56030 0.57541 0.59579 0.71763 0.75802 0.93741 0.94443 1.03305 1.90754 -2.53053019e-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 3.03704 2.84784 3.46015 3.41910 1.87670 2.32185 2.33509 2.54718 1.83178 2.27948 2.56290 2.74096 1.93894 2.76527 1.92440 1.92006 2.53848 2.74826 1.91014 2.95021 2.90809 2.06376 2.06792 2.90555 2.06391 2.06857 2.06924 2.90557 2.89466 2.06771 2.06155 2.06200 2.06189 2.06335 2.06314 2.06356 2.91264 2.86812 2.06445 2.05876 2.06381 2.06177 2.00955 1.84944 1.77515 1.96057 1.98473 1.86832 2.03186 1.88244 2.08826 2.06005 2.05795 1.89389 1.91758 1.84829 2.12845 2.09315 2.04321 2.01061 1.86018 1.93063 1.88404 1.91161 1.85953 1.91828 1.96778 1.88548 1.87849 1.90696 1.90632 2.00370 1.86265 1.87431 1.91355 1.92736 1.87719 2.14295 2.11762 2.02077 1.91093 1.92023 1.90012 1.91565 1.89405 1.92256 1.93229 1.90878 1.88784 1.92036 1.90957 1.90452 2.12374 2.12976 2.02893 1.92991 1.91673 1.92739 1.89736 1.90078 1.89094 1.95767 1.88568 1.89281 1.92912 1.90114 1.89618 1.89582 1.92723 1.92572 1.89574 1.90859 1.91034 2.15586 1.94268 2.18421 -0.77584 1.40245 -2.93019 -1.10011 1.02390 3.03269 1.10819 -3.05098 -1.04219 -2.98452 -0.86050 1.14828 -0.91851 -3.03733 1.17356 -3.08962 1.07474 -0.99755 1.01771 -1.10111 3.10978 -0.01721 3.09427 -0.22532 2.85172 -2.94740 0.12964 -0.98276 -3.08945 1.08533 1.73982 -0.36688 -2.47528 -1.30058 0.79511 2.90334 2.96932 -1.21817 0.89006 0.08215 -3.10069 3.01288 -0.16996 1.29068 -2.86196 -0.80968 -1.64577 0.48477 2.53705 -2.10378 2.03034 -0.03772 -0.01464 -2.16371 2.05141 2.00002 -0.14904 -2.21710 -1.22493 2.96218 0.89679 2.98232 0.88624 -1.17914 0.96432 -1.13176 3.08605 -0.63686 2.56826 1.48157 -1.59649 -2.73314 0.47198 -0.78145 2.40154 1.32803 -1.77216 -2.85331 0.32969 -3.13881 -1.04496 1.03935 1.04052 3.13437 -1.06451 -1.04395 1.04990 3.13421 -1.02714 1.04997 -3.11905 -3.13274 -1.05563 1.05853 1.06838 -3.13770 -1.02354 2.92019 -0.25211 -1.21498 1.89591 0.87008 -2.30221 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 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-0.00200 0.00266 0.00285 0.00154 0.00188 0.00185 -0.00318 -0.00284 -0.00286 -0.00001 0.00000 -0.00014 0.00003 0.00004 -0.00011 0.00019 0.00020 0.00006 -0.00040 -0.00016 -0.00039 -0.00041 -0.00018 -0.00041 -0.00056 -0.00032 -0.00055 0.00007 -0.00052 0.00007 -0.00051 0.00028 -0.00030 0.00095 0.00076 0.00097 0.00078 0.00105 0.00087 0.00003 0.00009 0.00006 -0.00012 -0.00006 -0.00010 -0.00009 -0.00003 -0.00006 0.00018 0.00023 0.00018 -0.00000 0.00005 -0.00000 -0.00002 0.00004 -0.00002 0.00150 0.00151 0.00156 0.00157 0.00149 0.00150 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00055 0.00052 0.00050 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00016 0.00018 0.00016 0.00011 0.00013 0.00011 0.00014 0.00016 0.00014 -0.00003 0.00003 0.00015 0.00019 0.00015 0.00019 -0.00011 -0.00013 -0.00014 -0.00010 -0.00013 -0.00013 0.00011 0.00018 0.00016 0.00013 0.00021 0.00019 -0.00003 -0.00003 0.00016 0.00016 -0.00017 -0.00019 -0.00021 -0.00036 -0.00038 -0.00040 -0.00012 -0.00014 -0.00015 -0.00015 -0.00018 -0.00019 -0.00018 -0.00020 -0.00022 0.00008 0.00006 0.00011 0.00010 0.00008 0.00013 0.00014 0.00011 0.00016 -0.00020 -0.00023 -0.00015 -0.00019 -0.00016 -0.00020 0.00007 0.00007 0.00009 0.00009 0.00007 0.00007 -0.00007 -0.00007 -0.00007 -0.00010 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 0.00014 0.00021 0.00013 0.00020 0.00013 0.00020 3.03701 2.84785 3.46014 3.41909 1.87671 2.32186 2.33511 2.54716 1.83179 2.27950 2.56293 2.74096 1.93894 2.76525 1.92440 1.92007 2.53849 2.74825 1.91015 2.95020 2.90808 2.06377 2.06793 2.90559 2.06392 2.06858 2.06924 2.90559 2.89465 2.06771 2.06157 2.06201 2.06190 2.06336 2.06315 2.06357 2.91263 2.86818 2.06446 2.05876 2.06381 2.06177 2.00957 1.84941 1.77519 1.96056 1.98473 1.86830 2.03184 1.88245 2.08827 2.06005 2.05795 1.89388 1.91758 1.84828 2.12846 2.09318 2.04320 2.01060 1.86018 1.93065 1.88402 1.91164 1.85950 1.91829 1.96776 1.88546 1.87856 1.90692 1.90633 2.00371 1.86268 1.87432 1.91354 1.92736 1.87716 2.14294 2.11762 2.02078 1.91096 1.92022 1.90013 1.91566 1.89401 1.92256 1.93230 1.90876 1.88787 1.92035 1.90954 1.90453 2.12372 2.12978 2.02893 1.92989 1.91672 1.92739 1.89737 1.90079 1.89094 1.95767 1.88567 1.89284 1.92911 1.90116 1.89616 1.89582 1.92722 1.92571 1.89575 1.90858 1.91037 2.15586 1.94269 2.18421 -0.77530 1.40297 -2.92969 -1.10008 1.02394 3.03270 1.10822 -3.05095 -1.04218 -2.98452 -0.86050 1.14827 -0.91835 -3.03716 1.17372 -3.08951 1.07487 -0.99744 1.01785 -1.10095 3.10992 -0.01724 3.09430 -0.22517 2.85191 -2.94725 0.12983 -0.98286 -3.08959 1.08519 1.73972 -0.36701 -2.47541 -1.30047 0.79529 2.90350 2.96946 -1.21796 0.89025 0.08212 -3.10072 3.01303 -0.16981 1.29051 -2.86215 -0.80989 -1.64614 0.48440 2.53666 -2.10389 2.03020 -0.03788 -0.01480 -2.16389 2.05122 1.99985 -0.14924 -2.21732 -1.22485 2.96223 0.89690 2.98243 0.88632 -1.17901 0.96446 -1.13164 3.08621 -0.63706 2.56803 1.48142 -1.59667 -2.73331 0.47178 -0.78138 2.40161 1.32812 -1.77208 -2.85324 0.32976 -3.13888 -1.04503 1.03928 1.04042 3.13426 -1.06462 -1.04401 1.04983 3.13415 -1.02716 1.04996 -3.11905 -3.13274 -1.05563 1.05855 1.06840 -3.13767 -1.02350 2.92033 -0.25190 -1.21485 1.89611 0.87021 -2.30201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001333 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.263996e-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 1.6071 1.507 1.831 1.8093 0.9931 1.2287 1.2357 1.3479 0.9693 1.2062 1.3562 1.4505 1.026 1.4633 1.0184 1.0161 1.3433 1.4543 1.0108 1.5612 1.5389 1.0921 1.0943 1.5376 1.0922 1.0946 1.095 1.5376 1.5318 1.0942 1.0909 1.0912 1.0911 1.0919 1.0918 1.092 1.5413 1.5177 1.0925 1.0894 1.0921 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 115.1386 105.9649 101.7084 112.3322 113.7168 107.047 116.4169 107.8561 119.6487 118.0324 117.9119 108.512 109.8693 105.8995 121.951 119.9287 117.0673 115.1993 106.5806 110.6168 107.9477 109.5269 106.5434 109.9091 112.7456 108.03 107.6297 109.2608 109.2244 114.8033 106.7221 107.3898 109.6386 110.4297 107.5551 122.7821 121.3307 115.7814 109.4882 110.021 108.869 109.7584 108.5211 110.1548 110.712 109.3648 108.1651 110.0286 109.4101 109.1212 121.6812 122.026 116.249 110.5754 109.8204 110.4312 108.711 108.9068 108.3428 112.1662 108.0417 108.45 110.5304 108.9273 108.6434 108.6224 110.422 110.3356 108.6181 109.3542 109.4547 123.522 111.3071 125.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -44.4526 80.3546 -167.8875 -63.0319 58.6653 173.7601 63.4949 -174.808 -59.7132 -171.0003 -49.3032 65.7916 -52.6269 -174.0265 67.2398 -177.0224 61.5781 -57.1556 58.3105 -63.089 178.1773 -0.986 177.2886 -12.91 163.3916 -168.8735 7.4281 -56.3078 -177.0126 62.1847 99.6843 -21.0206 -141.8232 -74.5176 45.5564 166.3492 170.1298 -69.7963 50.9966 4.7067 -177.6567 172.6251 -9.7383 73.9504 -163.9781 -46.3911 -94.2959 27.7755 145.3625 -120.5376 116.3299 -2.1613 -0.839 -123.9715 117.5373 114.593 -8.5395 -127.0307 -70.1835 169.7201 51.3826 170.8744 50.778 -67.5595 55.2515 -64.8449 176.8175 -36.4895 147.1506 84.8879 -91.472 -156.5975 27.0426 -44.7739 137.5983 76.0904 -101.5374 -163.4823 18.8899 -179.8405 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536790148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.210215 5.056766 4.063827 7.389218 6.807650 7.600908 1.623673 0.000000 5.472916 4.961454 4.704996 4.897951 3.481903 6.114823 4.901062 3.392132 7.014729 3.204225 6.276939 5.820489 6.624133 4.568822 2.171210 6.797780 2.751955 1.091880 4.409092 5.618454 5.004165 7.282769 5.785084 5.821872 7.340269 7.263208 2.509943 3.612901 7.444699 7.465642 6.520142 7.126408 7.080816 0.000000 4.930330 4.967407 3.773105 4.637599 4.114114 7.598184 6.260495 2.694452 6.176960 4.267070 5.784080 5.029714 6.034518 4.000122 2.161578 6.266654 3.462099 1.091767 5.631845 6.562547 6.404868 6.807064 5.600730 4.760929 6.925231 6.436295 2.500742 2.668436 7.095614 6.706505 6.061431 6.494689 6.075812 1.774537 0.000000 3.812039 3.472885 3.056822 4.689981 2.930754 6.936398 6.103345 2.701276 6.238856 3.811756 5.140633 4.874457 5.170020 3.980993 2.169477 5.044378 2.761023 1.091991 4.921783 5.854413 5.922486 6.215337 4.781657 4.706166 5.880154 5.770960 3.073834 2.446901 5.744618 5.700672 4.766981 6.534074 6.419020 1.776891 1.770530 0.000000 6.215595 4.882723 6.502747 4.952597 2.577681 2.554712 3.157354 5.060733 7.396445 2.077053 6.029254 6.403476 6.698070 5.285863 4.128690 7.526026 2.654889 4.694486 1.092462 2.159034 2.134740 6.657854 4.991564 7.034860 6.867455 7.724431 4.493799 5.582579 7.567625 8.470860 7.567277 7.038359 7.934185 4.426750 5.755766 4.745803 0.000000 6.490501 5.736403 6.167379 3.467199 3.151691 3.836318 2.336498 3.762213 6.295096 1.010805 5.886895 5.514445 6.872246 4.022326 2.583949 8.145062 2.044774 3.500606 2.115327 3.044518 2.505841 6.568897 5.131138 6.085413 7.442955 7.667989 2.206820 4.620006 8.520567 8.863714 8.238043 5.928637 6.486934 3.258172 4.243004 4.201265 2.920047 0.000000 2.233675 0.993108 2.855090 4.189204 1.677113 6.536417 6.499330 3.104693 5.278420 3.907145 3.228758 3.897301 3.143426 3.543595 3.291408 3.584525 2.718973 3.620568 4.385553 4.651085 5.830518 4.176716 2.590925 4.104856 3.446042 4.114679 4.328849 2.874231 3.801170 4.478027 3.782554 5.458570 5.904971 4.238753 4.426410 2.965287 4.003431 4.750556 0.000000 5.682519 4.663086 6.161796 3.544582 2.656800 3.946436 4.310403 4.546425 5.628256 2.717477 4.435890 4.947409 5.463204 4.117798 4.236273 7.168139 2.898585 5.400547 2.152886 1.089446 3.447364 4.756034 3.393244 5.837884 5.571179 6.450188 4.543452 5.180925 7.121925 7.961918 7.562576 5.090227 6.306415 5.581189 6.321096 5.486604 2.477860 3.434267 3.852535 0.000000 7.111009 6.221185 7.331955 3.716289 3.871232 3.395299 3.329247 5.171642 6.149700 2.756067 5.615456 5.735990 6.850001 4.669783 4.648583 8.719459 3.539841 5.915500 2.177852 1.092121 2.767606 5.856448 4.703691 6.673350 7.093457 7.741045 4.532551 6.021116 8.773280 9.458503 9.090077 5.435591 6.643612 5.930982 6.740301 6.300169 3.068263 2.976765 5.328034 1.771817 0.000000 7.325213 6.138722 7.817668 5.056571 4.027524 2.708125 3.796615 6.127526 7.284334 3.422336 6.194101 6.696137 7.185421 5.778459 5.545926 8.710071 4.127123 6.577808 2.175952 1.091042 2.767179 6.434272 5.147523 7.597040 7.195351 8.193961 5.691177 6.807552 8.582484 9.572123 9.020453 6.644696 7.923575 6.497265 7.550414 6.730189 2.487786 3.979825 5.332600 1.779075 1.782364 0.000000 9.622203 8.345023 9.761555 7.187112 5.896290 0.969338 2.312842 7.825416 9.907064 4.281908 9.051895 9.207598 9.963931 7.914940 6.681788 10.989374 5.510630 7.245150 3.206584 3.814502 1.886198 9.516516 8.031559 9.947879 10.144768 10.958652 6.529451 8.557423 11.025216 11.920186 11.005658 9.318971 10.312702 6.636823 8.159510 7.626700 3.467449 4.339821 7.442786 4.831120 4.048176 3.527806 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:-3.0627,-1.2465,-.2397;-1.748,-1.9807,-.8012;-2.9954,-.8316,1.2075;.2553,2.3882,.1986;.6667,-.9668,-.302;5.6056,-1.0276,-1.2004;5.2723,.1071,.7151;-.7229,.7781,1.4651;-2.3129,3.5016,-.3759;2.5802,-.0859,.4963;-2.2481,1.2331,-1.3679;-2.1273,2.0839,-.0645;-3.3632,.1726,-1.3571;-.7537,1.7872,.5595;.5478,.1845,1.835;-4.3453,-2.4749,-.5856;1.2611,-.3281,.573;.3209,-.9758,2.8089;3.3672,-.4712,-.6643;3.1013,.4426,-1.8767;4.8333,-.4251,-.2744;-2.4579,1.9336,-2.1791;-1.2925,.7566,-1.6071;-2.9118,1.7857,.6344;-3.4885,-.2398,-2.3633;-4.3169,.6237,-1.0639;1.1742,.951,2.3011;-1.5705,.2127,1.5861;-4.3165,-2.7783,-1.6331;-5.3231,-2.0546,-.3451;-4.164,-3.3439,.0487;-1.4716,3.8444,-.8361;-2.397,4.0359,.4842;1.2726,-1.4278,3.0957;-.179,-.6116,3.7086;-.3101,-1.7403,2.3508;3.1091,-1.4985,-.9315;3.0193,.5316,1.1654;-.8759,-1.5743,-.5553;2.0414,.3932,-2.1238;3.3555,1.4774,-1.637;3.6885,.1138,-2.7354;6.5299,-.9318,-.9246; 0.4499301 0.1536844 0.1412840 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= 616 616 616 616 616 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= 3.65D-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= 612 612 612 612 612 MxSgAt= 43 MxSgA2= 43. 1 7.09071612e-01 -4.92438647e-01 -5.19084744e-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 0.010040393 -0.004449330 -0.002666827 -0.000307882 0.004298031 -0.001058308 -0.004512094 -0.000999317 0.004716258 -0.011107819 0.004430067 -0.009038419 0.011576494 0.001010448 -0.006816443 0.004225943 0.010447240 -0.009646028 -0.009558211 -0.001446704 0.008552534 0.002667287 -0.003848059 0.004419033 -0.002127678 -0.006246273 -0.003563656 -0.004679445 -0.000033404 0.002857770 0.000312038 0.001419386 -0.004458875 0.004866090 -0.000091730 0.003690858 0.001274772 -0.002143524 -0.002315421 0.005894407 -0.005697144 0.003390002 -0.003382439 0.003572998 0.005019428 0.004520199 -0.000058329 0.001060334 -0.004750207 -0.001756487 0.004892963 0.001830989 0.001707185 0.004249004 0.002447107 0.003589740 -0.002483320 0.000098645 -0.001908442 -0.005192821 0.004721562 -0.006537821 0.000322209 -0.000364937 -0.000722372 -0.000938815 -0.001076520 0.001265323 0.001000303 -0.000044790 0.000953605 0.000557983 0.001155418 0.001672593 0.000411934 0.000271493 -0.000601306 0.001843907 -0.000444542 -0.000243550 -0.001608411 0.000693417 -0.000485803 0.000615550 -0.000773914 0.001135965 -0.002071083 -0.000967511 -0.002104188 0.000428143 -0.001063278 0.001432178 0.001354772 -0.002150008 0.001747017 -0.002723767 -0.002366749 -0.002326569 0.001874070 -0.001167920 0.001748078 -0.000089352 -0.000268628 -0.001763354 0.001008981 0.001504696 -0.000334996 -0.001156428 0.000004897 -0.000013268 0.000359037 -0.002324504 0.000461842 0.000871609 -0.002030491 0.001302585 -0.000305055 0.001603590 -0.001389422 0.001071704 -0.001995389 -0.000648191 0.000789512 -0.000084490 0.002391634 -0.000261451 -0.002159990 0.001263665 0.001036587 0.011576494 0.003565979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.91475621859 -1389.91477853435 -0.000022315762 -1389.91477835281 0.000000181535 -1389.91477883204 -0.000000479231 -1389.91477884992 -0.000000017876 -1389.91477885520 -0.000000005277 -1389.91477885518 0.000000000020 -1389.91477885536 -0.000000000181 -1389.91477885535 0.000000000009 -1389.91477886 9 1.385340522858e+03 -7.404375478823e+03 2.560161604151e+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) PT59726.500S Tue Apr 4 17:55:17 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 0.824742 -0.339601 -0.332708 -0.270746 -0.366478 -0.176995 -0.292081 -0.076668 -0.372430 0.074203 -0.044307 -0.108486 -0.945272 -0.221433 -0.249158 -0.836588 -0.266268 -0.504771 -0.246915 -0.361311 0.271270 0.165440 0.186700 0.181411 0.194701 0.208390 0.164144 0.388265 0.196627 0.189326 0.208469 0.237002 0.219185 0.151387 0.168963 0.211620 0.199128 0.271661 0.505843 0.188588 0.161797 0.162502 0.280850 -0.00000 -77.14346 -19.20137 -19.14702 -19.13138 -19.11945 -19.09055 -19.07678 -14.36379 -14.32935 -14.29332 -10.33640 -10.29750 -10.26573 -10.25044 -10.23322 -10.20873 -10.18713 -10.18307 -10.18227 -10.18161 -10.17842 -6.62976 -4.79265 -4.79026 -4.78973 -1.14468 -1.07195 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0.81255 0.81772 0.82610 0.83434 0.84415 0.84851 0.85856 0.86522 0.87634 0.88454 0.89009 0.91352 0.91538 0.92043 0.92721 0.93681 0.94869 0.95264 0.96468 0.98301 0.99527 1.01768 1.02628 1.03737 1.04225 1.04937 1.05362 1.06969 1.08695 1.09049 1.10128 1.12091 1.13007 1.13260 1.13917 1.14767 1.15678 1.16031 1.16732 1.17044 1.19329 1.19725 1.20134 1.20695 1.21783 1.22053 1.22850 1.23777 1.24157 1.25216 1.26715 1.27274 1.28209 1.28675 1.29648 1.30325 1.31381 1.33093 1.34059 1.34559 1.36025 1.37629 1.38114 1.39000 1.40491 1.42154 1.43510 1.43914 1.44620 1.46794 1.47526 1.48638 1.49308 1.50226 1.51707 1.51855 1.52173 1.52937 1.54095 1.54927 1.55707 1.56382 1.56630 1.57148 1.57713 1.58574 1.59748 1.60433 1.60877 1.61483 1.62050 1.62844 1.63184 1.63808 1.64403 1.65200 1.65593 1.66329 1.66637 1.68273 1.69409 1.69558 1.70157 1.70667 1.71527 1.72361 1.72916 1.73944 1.75168 1.75694 1.75756 1.77139 1.78695 1.79427 1.80741 1.81125 1.81367 1.82312 1.83502 1.84426 1.86245 1.87111 1.87422 1.88382 1.89767 1.90606 1.91291 1.91752 1.93563 1.94370 1.95668 1.96392 1.97170 1.98003 1.99308 2.00550 2.02081 2.02819 2.04852 2.05750 2.06690 2.06785 2.07785 2.09008 2.11644 2.12134 2.13542 2.14637 2.17007 2.18195 2.19557 2.20001 2.20747 2.22433 2.24005 2.24820 2.25850 2.29342 2.30662 2.32059 2.32763 2.35334 2.37572 2.39009 2.40777 2.42969 2.45832 2.46555 2.47274 2.49546 2.50689 2.51163 2.51523 2.51655 2.52989 2.53415 2.54044 2.55340 2.55730 2.56299 2.56874 2.58239 2.60103 2.60700 2.60868 2.61703 2.63113 2.63407 2.64620 2.66585 2.67232 2.68289 2.68552 2.69619 2.70853 2.71705 2.73467 2.74133 2.75830 2.76164 2.78193 2.79581 2.81233 2.82236 2.82795 2.83619 2.85047 2.85815 2.86679 2.87375 2.87809 2.89107 2.89354 2.89760 2.91536 2.92068 2.92798 2.93772 2.95476 2.96411 2.97267 2.97939 2.98856 3.00223 3.00871 3.01833 3.02760 3.03187 3.03686 3.05469 3.05611 3.08443 3.10003 3.10231 3.11098 3.13735 3.14963 3.15135 3.19370 3.21221 3.23330 3.25278 3.27901 3.29146 3.31544 3.32402 3.35084 3.35667 3.38183 3.39181 3.41749 3.44012 3.48224 3.56201 3.57981 3.60042 3.61570 3.62639 3.64012 3.68736 3.70872 3.73468 3.74021 3.75910 3.77529 3.80750 3.81690 3.81932 3.82425 3.83138 3.89203 3.92528 3.95552 3.98526 4.03038 4.04735 4.07381 4.07674 4.14629 4.18785 4.22777 4.25521 4.27435 4.29851 4.73135 4.82906 4.84301 4.91070 4.94009 4.96058 5.01616 5.02783 5.03778 5.08286 5.10998 5.14588 5.17636 5.18789 5.21962 5.28716 5.31790 5.36557 5.38866 5.59712 5.63331 5.82262 5.83281 5.84553 7.30530 13.99744 14.05292 14.13473 23.77572 23.79410 23.80652 23.82210 23.87691 23.89584 23.91627 23.93263 23.95254 23.96221 23.98043 35.60674 35.62760 35.64230 49.84921 49.94698 49.97466 49.97953 50.03626 50.06646 163.42973 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 0.804273 -0.339359 -0.352130 -0.277134 -0.372288 -0.181730 -0.284733 -0.049999 -0.366324 0.065513 0.014909 -0.138489 -0.959165 -0.210663 -0.325245 -0.826987 -0.233805 -0.477524 -0.242129 -0.368942 0.277857 0.163351 0.185576 0.186581 0.196458 0.208089 0.165049 0.386150 0.198962 0.191083 0.211218 0.235577 0.219952 0.151103 0.167873 0.207692 0.198374 0.277811 0.494467 0.189398 0.167302 0.163535 0.278494 -0.00000 6.34516773e-01 -6.48579263e-01 -4.55880662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6128 -1.6485 -1.1587 2.5810 -114.2832 -141.2776 -132.0283 -0.3118 0.4504 1.7753 14.9132 -12.0813 -2.8319 -0.3118 0.4504 1.7753 98.1015 -19.0381 1.8618 6.8733 -66.4310 -76.3692 12.2000 4.6856 17.3431 -23.3640 -6053.3733 -1937.1051 -1273.2666 -55.7532 -252.9229 57.2683 47.4748 22.1384 12.6758 -1520.5922 -1477.9883 -545.2113 64.0920 -50.9081 4.9050 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1389.9147789 4.78E-9 7.143E-6 0.917672,2.6152298,-3.5329018,-9.2216084,-1.6394909,-2.8501961 C01 [X(C11H22N3O6P1)] 0.1604126 0.9608513 -0.2865769 0.000010394 0.000004105 -0.000001495 -0.000002076 -0.000008731 -0.000015918 -0.000004019 -0.000001928 0.000000268 -0.000001017 0.000003451 0.000000167 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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:2.9114,-1.4353,.4575;2.711,.1015,.0323;2.1503,-1.8643,1.6855;-1.915,-1.4153,-.6002;.2647,1.1584,-.0513;-2.7009,4.9923,-1.3587;-3.8301,3.7277,.1223;-.5386,-1.2684,1.1991;-.8049,-3.968,-1.2456;-1.8471,1.8874,.2379;1.0054,-2.2926,-1.4705;-.0476,-2.9466,-.5213;2.4697,-2.4274,-1.0167;-.9408,-1.8223,.0283;-1.0841,.0103,1.6127;4.7084,-1.5334,.6439;-.8289,1.0561,.5148;-.4276,.4621,2.9208;-1.7584,2.89,-.8118;-1.8478,2.268,-2.2192;-2.8786,3.8921,-.6006;.9054,-2.7908,-2.4372;.7701,-1.2372,-1.6381;.469,-3.4338,.3086;3.1359,-2.1063,-1.8237;2.705,-3.4726,-.7903;-2.1647,-.0935,1.7494;.3755,-1.5446,1.5743;5.2099,-1.1634,-.2514;4.9965,-2.5687,.8328;4.9955,-.9207,1.4998;-1.4609,-3.5022,-1.8699;-1.3724,-4.5035,-.5947;-.8339,1.4233,3.2421;-.6144,-.2762,3.7031;.6523,.56,2.7914;-.8022,3.4093,-.714;-2.7617,1.7132,.6315;1.7803,.4475,.0514;-1.0373,1.5491,-2.334;-2.7982,1.7449,-2.3449;-1.7554,3.0421,-2.9824;-3.4619,5.5761,-1.2184; Gaussian 16 GINC-FUENTE APULGAR Optimization bialaphos CONF89 gas 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 gas 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/gas/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 1.6071 1.507 1.831 1.8093 0.9931 1.2287 1.2357 1.3479 0.9693 1.2062 1.3562 1.4505 1.026 1.4633 1.0184 1.0161 1.3433 1.4543 1.0108 1.5612 1.5389 1.0921 1.0943 1.5376 1.0922 1.0946 1.095 1.5376 1.5318 1.0942 1.0909 1.0912 1.0911 1.0919 1.0918 1.092 1.5413 1.5177 1.0925 1.0894 1.0921 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 115.1386 105.9649 101.7084 112.3322 113.7168 107.047 116.4169 107.8561 119.6487 118.0324 117.9119 108.512 109.8693 105.8995 121.951 119.9287 117.0673 115.1993 106.5806 110.6168 107.9477 109.5269 106.5434 109.9091 112.7456 108.03 107.6297 109.2608 109.2244 114.8033 106.7221 107.3898 109.6386 110.4297 107.5551 122.7821 121.3307 115.7814 109.4882 110.021 108.869 109.7584 108.5211 110.1548 110.712 109.3648 108.1651 110.0286 109.4101 109.1212 121.6812 122.026 116.249 110.5754 109.8204 110.4312 108.711 108.9068 108.3428 112.1662 108.0417 108.45 110.5304 108.9273 108.6434 108.6224 110.422 110.3356 108.6181 109.3542 109.4547 123.522 111.3071 125.1462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -44.4526 80.3546 -167.8875 -63.0319 58.6653 173.7601 63.4949 -174.808 -59.7132 -171.0003 -49.3032 65.7916 -52.6269 -174.0265 67.2398 -177.0224 61.5781 -57.1556 58.3105 -63.089 178.1773 -0.986 177.2886 -12.91 163.3916 -168.8735 7.4281 -56.3078 -177.0126 62.1847 99.6843 -21.0206 -141.8232 -74.5176 45.5564 166.3492 170.1298 -69.7963 50.9966 4.7067 -177.6567 172.6251 -9.7383 73.9504 -163.9781 -46.3911 -94.2959 27.7755 145.3625 -120.5376 116.3299 -2.1613 -0.839 -123.9715 117.5373 114.593 -8.5395 -127.0307 -70.1835 169.7201 51.3826 170.8744 50.778 -67.5595 55.2515 -64.8449 176.8175 -36.4895 147.1506 84.8879 -91.472 -156.5975 27.0426 -44.7739 137.5983 76.0904 -101.5374 -163.4823 18.8899 -179.8405 -59.8718 59.5503 59.6174 179.5861 -60.9918 -59.814 60.1547 179.5768 -58.8507 60.1591 -178.7086 -179.4929 -60.4831 60.6492 61.2134 -179.7767 -58.6444 167.3144 -14.4447 -69.6132 108.6277 49.8519 -131.9072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00191 0.00209 0.00256 0.00270 0.00313 0.00323 0.00372 0.00404 0.00475 0.00585 0.00634 0.00925 0.01613 0.01835 0.01926 0.02236 0.03214 0.03446 0.03553 0.03641 0.03718 0.03747 0.03924 0.04088 0.04113 0.04459 0.04511 0.04560 0.04573 0.04648 0.04878 0.05026 0.05047 0.05180 0.05290 0.05372 0.05590 0.05759 0.05883 0.06342 0.07046 0.07599 0.07788 0.08436 0.09249 0.09960 0.11368 0.11631 0.12013 0.12180 0.12381 0.12427 0.13106 0.13471 0.13660 0.14192 0.14559 0.14815 0.14819 0.15245 0.15383 0.16510 0.16796 0.17450 0.17652 0.18050 0.18500 0.19077 0.19333 0.19896 0.20733 0.21218 0.21267 0.21825 0.22015 0.22734 0.23291 0.24628 0.25580 0.26384 0.27080 0.28173 0.29650 0.31535 0.31616 0.32676 0.32803 0.32855 0.33022 0.33159 0.33364 0.33597 0.33672 0.33718 0.33754 0.33828 0.34081 0.34127 0.34253 0.34462 0.34608 0.34777 0.34895 0.36039 0.37113 0.37314 0.38452 0.40230 0.40804 0.43262 0.44043 0.44509 0.46238 0.48455 0.51241 0.52399 0.54600 0.70112 0.77673 0.80369 0.86619 2.09447 Angle between quadratic step and forces= 75.67 degrees. 1 2 0.00065452 0.00000029 0.00000015 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 3.03704 2.84784 3.46015 3.41910 1.87670 2.32185 2.33509 2.54718 1.83178 2.27948 2.56290 2.74096 1.93894 2.76527 1.92440 1.92006 2.53848 2.74826 1.91014 2.95021 2.90809 2.06376 2.06792 2.90555 2.06391 2.06857 2.06924 2.90557 2.89466 2.06771 2.06155 2.06200 2.06189 2.06335 2.06314 2.06356 2.91264 2.86812 2.06445 2.05876 2.06381 2.06177 2.00955 1.84944 1.77515 1.96057 1.98473 1.86832 2.03186 1.88244 2.08826 2.06005 2.05795 1.89389 1.91758 1.84829 2.12845 2.09315 2.04321 2.01061 1.86018 1.93063 1.88404 1.91161 1.85953 1.91828 1.96778 1.88548 1.87849 1.90696 1.90632 2.00370 1.86265 1.87431 1.91355 1.92736 1.87719 2.14295 2.11762 2.02077 1.91093 1.92023 1.90012 1.91565 1.89405 1.92256 1.93229 1.90878 1.88784 1.92036 1.90957 1.90452 2.12374 2.12976 2.02893 1.92991 1.91673 1.92739 1.89736 1.90078 1.89094 1.95767 1.88568 1.89281 1.92912 1.90114 1.89618 1.89582 1.92723 1.92572 1.89574 1.90859 1.91034 2.15586 1.94268 2.18421 -0.77584 1.40245 -2.93019 -1.10011 1.02390 3.03269 1.10819 -3.05098 -1.04219 -2.98452 -0.86050 1.14828 -0.91851 -3.03733 1.17356 -3.08962 1.07474 -0.99755 1.01771 -1.10111 3.10978 -0.01721 3.09427 -0.22532 2.85172 -2.94740 0.12964 -0.98276 -3.08945 1.08533 1.73982 -0.36688 -2.47528 -1.30058 0.79511 2.90334 2.96932 -1.21817 0.89006 0.08215 -3.10069 3.01288 -0.16996 1.29068 -2.86196 -0.80968 -1.64577 0.48477 2.53705 -2.10378 2.03034 -0.03772 -0.01464 -2.16371 2.05141 2.00002 -0.14904 -2.21710 -1.22493 2.96218 0.89679 2.98232 0.88624 -1.17914 0.96432 -1.13176 3.08605 -0.63686 2.56826 1.48157 -1.59649 -2.73314 0.47198 -0.78145 2.40154 1.32803 -1.77216 -2.85331 0.32969 -3.13881 -1.04496 1.03935 1.04052 3.13437 -1.06451 -1.04395 1.04990 3.13421 -1.02714 1.04997 -3.11905 -3.13274 -1.05563 1.05853 1.06838 -3.13770 -1.02354 2.92019 -0.25211 -1.21498 1.89591 0.87008 -2.30221 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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4.176716 2.590925 4.104856 3.446042 4.114679 4.328849 2.874231 3.801170 4.478027 3.782554 5.458570 5.904971 4.238753 4.426410 2.965287 4.003431 4.750556 0.000000 5.682519 4.663086 6.161796 3.544582 2.656800 3.946436 4.310403 4.546425 5.628256 2.717477 4.435890 4.947409 5.463204 4.117798 4.236273 7.168139 2.898585 5.400547 2.152886 1.089446 3.447364 4.756034 3.393244 5.837884 5.571179 6.450188 4.543452 5.180925 7.121925 7.961918 7.562576 5.090227 6.306415 5.581189 6.321096 5.486604 2.477860 3.434267 3.852535 0.000000 7.111009 6.221185 7.331955 3.716289 3.871232 3.395299 3.329247 5.171642 6.149700 2.756067 5.615456 5.735990 6.850001 4.669783 4.648583 8.719459 3.539841 5.915500 2.177852 1.092121 2.767606 5.856448 4.703691 6.673350 7.093457 7.741045 4.532551 6.021116 8.773280 9.458503 9.090077 5.435591 6.643612 5.930982 6.740301 6.300169 3.068263 2.976765 5.328034 1.771817 0.000000 7.325213 6.138722 7.817668 5.056571 4.027524 2.708125 3.796615 6.127526 7.284334 3.422336 6.194101 6.696137 7.185421 5.778459 5.545926 8.710071 4.127123 6.577808 2.175952 1.091042 2.767179 6.434272 5.147523 7.597040 7.195351 8.193961 5.691177 6.807552 8.582484 9.572123 9.020453 6.644696 7.923575 6.497265 7.550414 6.730189 2.487786 3.979825 5.332600 1.779075 1.782364 0.000000 9.622203 8.345023 9.761555 7.187112 5.896290 0.969338 2.312842 7.825416 9.907064 4.281908 9.051895 9.207598 9.963931 7.914940 6.681788 10.989374 5.510630 7.245150 3.206584 3.814502 1.886198 9.516516 8.031559 9.947879 10.144768 10.958652 6.529451 8.557423 11.025216 11.920186 11.005658 9.318971 10.312702 6.636823 8.159510 7.626700 3.467449 4.339821 7.442786 4.831120 4.048176 3.527806 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:-3.0627,-1.2465,-.2397;-1.748,-1.9807,-.8012;-2.9954,-.8316,1.2075;.2553,2.3882,.1986;.6667,-.9668,-.302;5.6056,-1.0276,-1.2004;5.2723,.1071,.7151;-.7229,.7781,1.4651;-2.3129,3.5016,-.3759;2.5802,-.0859,.4963;-2.2481,1.2331,-1.3679;-2.1273,2.0839,-.0645;-3.3632,.1726,-1.3571;-.7537,1.7872,.5595;.5478,.1845,1.835;-4.3453,-2.4749,-.5856;1.2611,-.3281,.573;.3209,-.9758,2.8089;3.3672,-.4712,-.6643;3.1013,.4426,-1.8767;4.8333,-.4251,-.2744;-2.4579,1.9336,-2.1791;-1.2925,.7566,-1.6071;-2.9118,1.7857,.6344;-3.4885,-.2398,-2.3633;-4.3169,.6237,-1.0639;1.1742,.951,2.3011;-1.5705,.2127,1.5861;-4.3165,-2.7783,-1.6331;-5.3231,-2.0546,-.3451;-4.164,-3.3439,.0487;-1.4716,3.8444,-.8361;-2.397,4.0359,.4842;1.2726,-1.4278,3.0957;-.179,-.6116,3.7086;-.3101,-1.7403,2.3508;3.1091,-1.4985,-.9315;3.0193,.5316,1.1654;-.8759,-1.5743,-.5553;2.0414,.3932,-2.1238;3.3555,1.4774,-1.637;3.6885,.1138,-2.7354;6.5299,-.9318,-.9246; 0.4499301 0.1536844 0.1412840 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= 3.65D-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 Closed 1 1 1 -1389.91477885537 -1389.91477886 1 1.385340519644e+03 -7.404375477024e+03 2.560161605566e+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 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. 13354 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.82% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 1.43D+02 2.40D+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= 3.48D+01 9.83D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.79D-01 4.27D-02. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.01D-03 2.16D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.26D-06 8.21D-05. 108 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.06D-09 2.91D-06. 29 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.29D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.62D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 785 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.652 5.923 182.807 5.580 -2.483 178.950 282.437 13.932 258.516 4.707 6.827 274.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37454.500S Tue Apr 4 19:13:39 2023 -77.14346 -19.20137 -19.14702 -19.13138 -19.11945 -19.09055 -19.07678 -14.36379 -14.32935 -14.29332 -10.33640 -10.29750 -10.26573 -10.25044 -10.23322 -10.20873 -10.18713 -10.18307 -10.18227 -10.18161 -10.17842 -6.62976 -4.79265 -4.79026 -4.78973 -1.14468 -1.07195 -1.05662 -1.04082 -1.03961 -0.96419 -0.95655 -0.92787 -0.89048 -0.81228 -0.79313 -0.77613 -0.74564 -0.69850 -0.69701 -0.67442 -0.64346 -0.61747 -0.61224 -0.58725 -0.57909 -0.55136 -0.52657 -0.52158 -0.51023 -0.50405 -0.49955 -0.49609 -0.48400 -0.47224 -0.46495 -0.45879 -0.45270 -0.44924 -0.43801 -0.43516 -0.43057 -0.42082 -0.42019 -0.41308 -0.40434 -0.40217 -0.40002 -0.39335 -0.39243 -0.38341 -0.37845 -0.37157 -0.36429 -0.35833 -0.35802 -0.34544 -0.32587 -0.31589 -0.29925 -0.29309 -0.28957 -0.28142 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2.64620 2.66585 2.67232 2.68289 2.68552 2.69619 2.70853 2.71705 2.73467 2.74133 2.75830 2.76164 2.78193 2.79581 2.81233 2.82236 2.82795 2.83619 2.85047 2.85815 2.86679 2.87375 2.87809 2.89107 2.89354 2.89760 2.91536 2.92068 2.92798 2.93772 2.95476 2.96411 2.97267 2.97939 2.98856 3.00223 3.00871 3.01833 3.02760 3.03187 3.03686 3.05469 3.05611 3.08443 3.10003 3.10231 3.11098 3.13735 3.14963 3.15135 3.19370 3.21221 3.23330 3.25278 3.27901 3.29146 3.31544 3.32402 3.35084 3.35667 3.38183 3.39181 3.41749 3.44012 3.48224 3.56201 3.57981 3.60042 3.61570 3.62639 3.64012 3.68736 3.70872 3.73468 3.74021 3.75910 3.77529 3.80750 3.81690 3.81932 3.82425 3.83138 3.89203 3.92528 3.95552 3.98526 4.03038 4.04735 4.07381 4.07674 4.14629 4.18785 4.22777 4.25521 4.27435 4.29851 4.73135 4.82906 4.84301 4.91070 4.94009 4.96058 5.01616 5.02783 5.03778 5.08286 5.10998 5.14588 5.17636 5.18789 5.21962 5.28716 5.31790 5.36557 5.38866 5.59712 5.63331 5.82262 5.83281 5.84553 7.30530 13.99744 14.05292 14.13473 23.77572 23.79410 23.80652 23.82210 23.87691 23.89584 23.91627 23.93263 23.95254 23.96221 23.98043 35.60674 35.62760 35.64230 49.84921 49.94698 49.97466 49.97953 50.03626 50.06646 163.42973 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 0.804272 -0.339359 -0.352130 -0.277134 -0.372288 -0.181730 -0.284733 -0.049999 -0.366323 0.065513 0.014909 -0.138490 -0.959165 -0.210663 -0.325245 -0.826987 -0.233806 -0.477524 -0.242129 -0.368942 0.277857 0.163351 0.185576 0.186581 0.196458 0.208089 0.165049 0.386150 0.198962 0.191083 0.211218 0.235577 0.219952 0.151103 0.167873 0.207692 0.198374 0.277811 0.494467 0.189398 0.167302 0.163535 0.278494 -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 0.804272 0.155108 -0.352130 -0.277134 -0.372288 0.096763 -0.284733 0.336151 0.089206 0.343324 0.363836 0.048091 -0.554618 -0.210663 -0.160196 -0.225724 -0.233806 0.049143 -0.043756 0.151294 0.277857 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oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bialaphos CONF89 gas Redundant internal coordinates found in file. 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0.4499301 0.1536844 0.1412840 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= 3.65D-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 Closed 1 1 1 -1389.91477885525 -1389.91477885531 -0.000000000069 -1389.91477886 2 1.385340521538e+03 -7.404375479111e+03 2.560161605759e+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. PT435.400S Tue Apr 4 19:14:34 2023 -77.14346 -19.20137 -19.14702 -19.13138 -19.11945 -19.09055 -19.07678 -14.36379 -14.32935 -14.29332 -10.33640 -10.29750 -10.26573 -10.25044 -10.23322 -10.20873 -10.18713 -10.18307 -10.18227 -10.18161 -10.17842 -6.62976 -4.79265 -4.79026 -4.78973 -1.14468 -1.07195 -1.05662 -1.04082 -1.03961 -0.96419 -0.95655 -0.92787 -0.89048 -0.81228 -0.79313 -0.77613 -0.74564 -0.69850 -0.69701 -0.67442 -0.64346 -0.61747 -0.61224 -0.58725 -0.57909 -0.55136 -0.52657 -0.52158 -0.51023 -0.50405 -0.49955 -0.49609 -0.48400 -0.47224 -0.46495 -0.45879 -0.45270 -0.44924 -0.43801 -0.43516 -0.43057 -0.42082 -0.42019 -0.41308 -0.40434 -0.40217 -0.40002 -0.39335 -0.39243 -0.38341 -0.37845 -0.37157 -0.36429 -0.35833 -0.35802 -0.34544 -0.32587 -0.31589 -0.29925 -0.29309 -0.28957 -0.28142 -0.26939 -0.26247 -0.24238 -0.03111 -0.01661 -0.01040 -0.00607 0.00189 0.01139 0.01372 0.01741 0.02289 0.02709 0.03240 0.03735 0.04086 0.04783 0.05094 0.05534 0.05886 0.06002 0.06678 0.06913 0.07092 0.07487 0.07647 0.07983 0.08274 0.08622 0.09122 0.09581 0.09609 0.10133 0.10493 0.10681 0.11236 0.11741 0.12072 0.12335 0.12476 0.13151 0.13296 0.13443 0.13680 0.14268 0.14478 0.15000 0.15056 0.15224 0.15874 0.16003 0.16014 0.16549 0.17042 0.17188 0.17477 0.17824 0.18344 0.18572 0.18697 0.19045 0.19158 0.19559 0.19694 0.19874 0.20002 0.20708 0.20918 0.21474 0.21677 0.22015 0.22236 0.22759 0.23185 0.23417 0.23819 0.24063 0.24133 0.24447 0.24908 0.25293 0.25572 0.26086 0.26375 0.26617 0.27017 0.27262 0.27561 0.27844 0.28026 0.28721 0.28925 0.29271 0.30099 0.30287 0.30736 0.31106 0.31372 0.31640 0.31821 0.32003 0.32550 0.32640 0.32986 0.33516 0.34091 0.34209 0.34819 0.35263 0.35686 0.36116 0.36427 0.36579 0.37060 0.37357 0.37657 0.38253 0.38845 0.39151 0.39551 0.40381 0.40489 0.41605 0.42013 0.42724 0.43347 0.43676 0.44174 0.44943 0.45111 0.45808 0.46258 0.47735 0.47986 0.48315 0.48582 0.50536 0.51144 0.51885 0.51972 0.52879 0.52987 0.53761 0.54537 0.55079 0.56035 0.56572 0.56828 0.57662 0.58512 0.59084 0.59635 0.60691 0.61313 0.62197 0.62699 0.63304 0.63905 0.64881 0.65033 0.65273 0.65749 0.66662 0.66771 0.67056 0.67659 0.68422 0.69093 0.69242 0.69771 0.70023 0.71008 0.71410 0.71642 0.72719 0.72986 0.73610 0.74494 0.74604 0.75397 0.76035 0.76162 0.76797 0.77815 0.79140 0.80563 0.81255 0.81772 0.82610 0.83434 0.84415 0.84851 0.85856 0.86522 0.87634 0.88454 0.89009 0.91352 0.91538 0.92043 0.92721 0.93681 0.94869 0.95264 0.96468 0.98301 0.99527 1.01768 1.02628 1.03737 1.04225 1.04937 1.05362 1.06969 1.08695 1.09049 1.10128 1.12091 1.13007 1.13260 1.13917 1.14767 1.15678 1.16031 1.16732 1.17044 1.19329 1.19725 1.20134 1.20695 1.21783 1.22053 1.22850 1.23777 1.24157 1.25216 1.26715 1.27274 1.28209 1.28675 1.29648 1.30325 1.31381 1.33093 1.34059 1.34559 1.36025 1.37629 1.38114 1.39000 1.40491 1.42154 1.43510 1.43914 1.44620 1.46794 1.47526 1.48638 1.49308 1.50226 1.51707 1.51855 1.52173 1.52937 1.54095 1.54927 1.55707 1.56382 1.56630 1.57148 1.57713 1.58574 1.59748 1.60433 1.60877 1.61483 1.62050 1.62844 1.63184 1.63808 1.64403 1.65200 1.65593 1.66329 1.66637 1.68273 1.69409 1.69558 1.70157 1.70667 1.71527 1.72361 1.72916 1.73944 1.75168 1.75694 1.75756 1.77139 1.78695 1.79427 1.80741 1.81125 1.81367 1.82312 1.83502 1.84426 1.86245 1.87111 1.87422 1.88382 1.89767 1.90606 1.91291 1.91752 1.93563 1.94370 1.95668 1.96392 1.97170 1.98003 1.99308 2.00550 2.02081 2.02819 2.04852 2.05750 2.06690 2.06785 2.07785 2.09008 2.11644 2.12134 2.13542 2.14637 2.17007 2.18195 2.19557 2.20001 2.20747 2.22433 2.24005 2.24820 2.25850 2.29342 2.30662 2.32059 2.32763 2.35334 2.37572 2.39009 2.40777 2.42969 2.45832 2.46555 2.47274 2.49546 2.50689 2.51163 2.51523 2.51655 2.52989 2.53415 2.54044 2.55340 2.55730 2.56299 2.56874 2.58239 2.60103 2.60700 2.60868 2.61703 2.63113 2.63407 2.64620 2.66585 2.67232 2.68289 2.68552 2.69619 2.70853 2.71705 2.73467 2.74133 2.75830 2.76164 2.78193 2.79581 2.81233 2.82236 2.82795 2.83619 2.85047 2.85815 2.86679 2.87375 2.87809 2.89107 2.89354 2.89760 2.91536 2.92068 2.92798 2.93772 2.95476 2.96411 2.97267 2.97939 2.98856 3.00223 3.00871 3.01833 3.02760 3.03187 3.03686 3.05469 3.05611 3.08443 3.10003 3.10231 3.11098 3.13735 3.14963 3.15135 3.19370 3.21221 3.23330 3.25278 3.27901 3.29146 3.31544 3.32402 3.35084 3.35667 3.38183 3.39181 3.41749 3.44012 3.48224 3.56201 3.57981 3.60042 3.61570 3.62639 3.64012 3.68736 3.70872 3.73468 3.74021 3.75910 3.77529 3.80750 3.81690 3.81932 3.82425 3.83138 3.89203 3.92528 3.95552 3.98526 4.03038 4.04735 4.07381 4.07674 4.14629 4.18785 4.22777 4.25521 4.27435 4.29851 4.73135 4.82906 4.84301 4.91070 4.94009 4.96058 5.01616 5.02783 5.03778 5.08286 5.10998 5.14588 5.17636 5.18789 5.21962 5.28716 5.31790 5.36557 5.38866 5.59712 5.63331 5.82262 5.83281 5.84553 7.30530 13.99744 14.05292 14.13473 23.77572 23.79410 23.80652 23.82210 23.87691 23.89584 23.91627 23.93263 23.95254 23.96221 23.98043 35.60674 35.62760 35.64230 49.84921 49.94698 49.97466 49.97953 50.03626 50.06646 163.42973 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 0.804272 -0.339359 -0.352130 -0.277134 -0.372288 -0.181730 -0.284733 -0.049999 -0.366324 0.065513 0.014909 -0.138490 -0.959165 -0.210663 -0.325245 -0.826987 -0.233805 -0.477524 -0.242129 -0.368942 0.277857 0.163351 0.185576 0.186581 0.196458 0.208089 0.165049 0.386150 0.198962 0.191083 0.211218 0.235577 0.219952 0.151103 0.167873 0.207692 0.198374 0.277811 0.494467 0.189398 0.167302 0.163535 0.278494 -0.00000 1.6128 -1.6485 -1.1587 2.5810 -114.2832 -141.2776 -132.0283 -0.3118 0.4504 1.7753 14.9132 -12.0813 -2.8319 -0.3118 0.4504 1.7753 98.1015 -19.0381 1.8618 6.8733 -66.4310 -76.3692 12.2000 4.6856 17.3431 -23.3640 -6053.3732 -1937.1050 -1273.2666 -55.7532 -252.9228 57.2683 47.4748 22.1384 12.6758 -1520.5922 -1477.9883 -545.2113 64.0920 -50.9081 4.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bialaphos CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9147789 RMSD=4.939e-09 Dipole=0.1604124,0.9608512,-0.2865768 Quadrupole=0.9176724,2.6152308,-3.5329033,-9.2216086,-1.639491,-2.8501936 PG=C01 [X(C11H22N3O6P1)] 0 2.9113554627 -1.4353135424 0.4575137113 0 2.7109778988 0.1015478332 0.0323315336 0 2.1502820163 -1.864290731 1.6854537621 0 -1.9149644252 -1.4153210898 -0.600225217 0 0.2647310845 1.1583545144 -0.0512874696 0 -2.7009147706 4.9923192403 -1.3587289006 0 -3.8301001152 3.7277458004 0.1223304046 0 -0.5386335403 -1.2684473518 1.1991123997 0 -0.8048680809 -3.9680066299 -1.245581111 0 -1.8470867994 1.8873856955 0.2379000885 0 1.0053806144 -2.292631866 -1.4705091694 0 -0.0475527878 -2.9466169339 -0.5213348368 0 2.4696530872 -2.4274075272 -1.0167096967 0 -0.94083224 -1.82233087 0.0282981418 0 -1.0840911311 0.0103232631 1.6126700198 0 4.7083625965 -1.5334061063 0.64389968 0 -0.8288932065 1.0560585273 0.514763068 0 -0.4275789545 0.4621393399 2.9208070413 0 -1.75838967 2.8900159317 -0.8118186897 0 -1.8478287911 2.2679728331 -2.2191811879 0 -2.8785705387 3.8920758388 -0.6005969976 0 0.9054425877 -2.7908098185 -2.4372054076 0 0.7700591154 -1.2371602356 -1.6380974757 0 0.4689650009 -3.433757001 0.3085769991 0 3.1359379261 -2.1062550421 -1.8236554129 0 2.7049897688 -3.4725784067 -0.7903328669 0 -2.1647278862 -0.0934620676 1.7493879589 0 0.3755433725 -1.5446328419 1.5743054725 0 5.2098981081 -1.1633540833 -0.2514456377 0 4.9965442225 -2.5687418848 0.832762327 0 4.9955207773 -0.9206614887 1.4998158467 0 -1.4608510652 -3.5021813998 -1.869865948 0 -1.3723789216 -4.5034610009 -0.5947477619 0 -0.8339293017 1.4233117464 3.2420984742 0 -0.614409507 -0.2761899648 3.7030600632 0 0.6522986379 0.5599661094 2.791429942 0 -0.8022302404 3.4093127811 -0.7140247364 0 -2.7616835663 1.713174751 0.6314609014 0 1.7802701062 0.4475010654 0.0513641159 0 -1.0372945095 1.5491180779 -2.333965576 0 -2.7982330253 1.7448545448 -2.3449107798 0 -1.7553699657 3.0420833637 -2.982448228 0 -3.4619427693 5.5760559506 -1.2183593853 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 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/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 gas 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 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0.4499301 0.1536844 0.1412840 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= 3.65D-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 Closed 1 1 1 -1389.91477885525 -1389.91477885531 -0.000000000066 -1389.91477886 2 1.385340521538e+03 -7.404375479111e+03 2.560161605759e+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 5.2846 234.61 0.0017 0.000 86 87 0.64631 86 88 -0.14736 86 89 0.17481 -1389.72057161 2 Singlet-A 5.4004 229.59 0.0019 0.000 84 89 0.11059 84 93 0.13208 86 87 -0.24851 86 88 -0.21574 86 89 0.37006 86 91 0.26847 86 92 -0.11388 86 93 0.25770 3 Singlet-A 5.5934 221.66 0.0017 0.000 85 87 0.35452 85 88 -0.27527 85 89 0.28499 86 88 -0.26869 86 91 -0.17798 86 93 -0.14250 4 Singlet-A 5.6358 219.99 0.0054 0.000 85 87 0.29608 85 88 -0.13296 85 89 0.15652 86 88 0.48247 86 91 0.22359 86 92 -0.11601 86 93 0.10011 5 Singlet-A 5.8229 212.92 0.0005 0.000 79 87 -0.15840 85 87 0.45314 85 88 0.23353 85 89 -0.22821 86 90 -0.19756 86 93 0.14602 6 Singlet-A 5.8426 212.21 0.0049 0.000 79 87 -0.13193 84 93 -0.10860 85 87 0.15897 85 88 0.12086 85 89 -0.12093 86 89 0.15540 86 90 0.44129 86 92 -0.15815 86 93 -0.28394 86 94 -0.16738 7 Singlet-A 5.8845 210.70 0.0016 0.000 79 87 -0.56904 79 88 -0.10263 80 87 -0.17715 81 87 0.16708 85 87 -0.19002 85 88 -0.11180 85 89 0.10986 8 Singlet-A 5.9312 209.04 0.0044 0.000 86 88 0.32359 86 89 0.51098 86 90 -0.16725 86 91 -0.18739 86 92 0.16048 9 Singlet-A 5.9755 207.49 0.0025 0.000 79 87 0.15712 82 87 -0.13424 84 87 0.60136 84 88 -0.10199 84 89 0.11940 86 91 -0.10047 10 Singlet-A 6.0109 206.27 0.0065 0.000 84 87 -0.18906 86 90 0.42241 86 91 -0.35307 86 92 0.14584 86 93 0.14676 86 94 0.18277 PT16365.400S Tue Apr 4 19:48:44 2023 -77.14346 -19.20137 -19.14702 -19.13138 -19.11945 -19.09055 -19.07678 -14.36379 -14.32935 -14.29332 -10.33640 -10.29750 -10.26573 -10.25044 -10.23322 -10.20873 -10.18713 -10.18307 -10.18227 -10.18161 -10.17842 -6.62976 -4.79265 -4.79026 -4.78973 -1.14468 -1.07195 -1.05662 -1.04082 -1.03961 -0.96419 -0.95655 -0.92787 -0.89048 -0.81228 -0.79313 -0.77613 -0.74564 -0.69850 -0.69701 -0.67442 -0.64346 -0.61747 -0.61224 -0.58725 -0.57909 -0.55136 -0.52657 -0.52158 -0.51023 -0.50405 -0.49955 -0.49609 -0.48400 -0.47224 -0.46495 -0.45879 -0.45270 -0.44924 -0.43801 -0.43516 -0.43057 -0.42082 -0.42019 -0.41308 -0.40434 -0.40217 -0.40002 -0.39335 -0.39243 -0.38341 -0.37845 -0.37157 -0.36429 -0.35833 -0.35802 -0.34544 -0.32587 -0.31589 -0.29925 -0.29309 -0.28957 -0.28142 -0.26939 -0.26247 -0.24238 -0.03111 -0.01661 -0.01040 -0.00607 0.00189 0.01139 0.01372 0.01741 0.02289 0.02709 0.03240 0.03735 0.04086 0.04783 0.05094 0.05534 0.05886 0.06002 0.06678 0.06913 0.07092 0.07487 0.07647 0.07983 0.08274 0.08622 0.09122 0.09581 0.09609 0.10133 0.10493 0.10681 0.11236 0.11741 0.12072 0.12335 0.12476 0.13151 0.13296 0.13443 0.13680 0.14268 0.14478 0.15000 0.15056 0.15224 0.15874 0.16003 0.16014 0.16549 0.17042 0.17188 0.17477 0.17824 0.18344 0.18572 0.18697 0.19045 0.19158 0.19559 0.19694 0.19874 0.20002 0.20708 0.20918 0.21474 0.21677 0.22015 0.22236 0.22759 0.23185 0.23417 0.23819 0.24063 0.24133 0.24447 0.24908 0.25293 0.25572 0.26086 0.26375 0.26617 0.27017 0.27262 0.27561 0.27844 0.28026 0.28721 0.28925 0.29271 0.30099 0.30287 0.30736 0.31106 0.31372 0.31640 0.31821 0.32003 0.32550 0.32640 0.32986 0.33516 0.34091 0.34209 0.34819 0.35263 0.35686 0.36116 0.36427 0.36579 0.37060 0.37357 0.37657 0.38253 0.38845 0.39151 0.39551 0.40381 0.40489 0.41605 0.42013 0.42724 0.43347 0.43676 0.44174 0.44943 0.45111 0.45808 0.46258 0.47735 0.47986 0.48315 0.48582 0.50536 0.51144 0.51885 0.51972 0.52879 0.52987 0.53761 0.54537 0.55079 0.56035 0.56572 0.56828 0.57662 0.58512 0.59084 0.59635 0.60691 0.61313 0.62197 0.62699 0.63304 0.63905 0.64881 0.65033 0.65273 0.65749 0.66662 0.66771 0.67056 0.67659 0.68422 0.69093 0.69242 0.69771 0.70023 0.71008 0.71410 0.71642 0.72719 0.72986 0.73610 0.74494 0.74604 0.75397 0.76035 0.76162 0.76797 0.77815 0.79140 0.80563 0.81255 0.81772 0.82610 0.83434 0.84415 0.84851 0.85856 0.86522 0.87634 0.88454 0.89009 0.91352 0.91538 0.92043 0.92721 0.93681 0.94869 0.95264 0.96468 0.98301 0.99527 1.01768 1.02628 1.03737 1.04225 1.04937 1.05362 1.06969 1.08695 1.09049 1.10128 1.12091 1.13007 1.13260 1.13917 1.14767 1.15678 1.16031 1.16732 1.17044 1.19329 1.19725 1.20134 1.20695 1.21783 1.22053 1.22850 1.23777 1.24157 1.25216 1.26715 1.27274 1.28209 1.28675 1.29648 1.30325 1.31381 1.33093 1.34059 1.34559 1.36025 1.37629 1.38114 1.39000 1.40491 1.42154 1.43510 1.43914 1.44620 1.46794 1.47526 1.48638 1.49308 1.50226 1.51707 1.51855 1.52173 1.52937 1.54095 1.54927 1.55707 1.56382 1.56630 1.57148 1.57713 1.58574 1.59748 1.60433 1.60877 1.61483 1.62050 1.62844 1.63184 1.63808 1.64403 1.65200 1.65593 1.66329 1.66637 1.68273 1.69409 1.69558 1.70157 1.70667 1.71527 1.72361 1.72916 1.73944 1.75168 1.75694 1.75756 1.77139 1.78695 1.79427 1.80741 1.81125 1.81367 1.82312 1.83502 1.84426 1.86245 1.87111 1.87422 1.88382 1.89767 1.90606 1.91291 1.91752 1.93563 1.94370 1.95668 1.96392 1.97170 1.98003 1.99308 2.00550 2.02081 2.02819 2.04852 2.05750 2.06690 2.06785 2.07785 2.09008 2.11644 2.12134 2.13542 2.14637 2.17007 2.18195 2.19557 2.20001 2.20747 2.22433 2.24005 2.24820 2.25850 2.29342 2.30662 2.32059 2.32763 2.35334 2.37572 2.39009 2.40777 2.42969 2.45832 2.46555 2.47274 2.49546 2.50689 2.51163 2.51523 2.51655 2.52989 2.53415 2.54044 2.55340 2.55730 2.56299 2.56874 2.58239 2.60103 2.60700 2.60868 2.61703 2.63113 2.63407 2.64620 2.66585 2.67232 2.68289 2.68552 2.69619 2.70853 2.71705 2.73467 2.74133 2.75830 2.76164 2.78193 2.79581 2.81233 2.82236 2.82795 2.83619 2.85047 2.85815 2.86679 2.87375 2.87809 2.89107 2.89354 2.89760 2.91536 2.92068 2.92798 2.93772 2.95476 2.96411 2.97267 2.97939 2.98856 3.00223 3.00871 3.01833 3.02760 3.03187 3.03686 3.05469 3.05611 3.08443 3.10003 3.10231 3.11098 3.13735 3.14963 3.15135 3.19370 3.21221 3.23330 3.25278 3.27901 3.29146 3.31544 3.32402 3.35084 3.35667 3.38183 3.39181 3.41749 3.44012 3.48224 3.56201 3.57981 3.60042 3.61570 3.62639 3.64012 3.68736 3.70872 3.73468 3.74021 3.75910 3.77529 3.80750 3.81690 3.81932 3.82425 3.83138 3.89203 3.92528 3.95552 3.98526 4.03038 4.04735 4.07381 4.07674 4.14629 4.18785 4.22777 4.25521 4.27435 4.29851 4.73135 4.82906 4.84301 4.91070 4.94009 4.96058 5.01616 5.02783 5.03778 5.08286 5.10998 5.14588 5.17636 5.18789 5.21962 5.28716 5.31790 5.36557 5.38866 5.59712 5.63331 5.82262 5.83281 5.84553 7.30530 13.99744 14.05292 14.13473 23.77572 23.79410 23.80652 23.82210 23.87691 23.89584 23.91627 23.93263 23.95254 23.96221 23.98043 35.60674 35.62760 35.64230 49.84921 49.94698 49.97466 49.97953 50.03626 50.06646 163.42973 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 0.804272 -0.339359 -0.352130 -0.277134 -0.372288 -0.181730 -0.284733 -0.049999 -0.366324 0.065513 0.014909 -0.138490 -0.959165 -0.210663 -0.325245 -0.826987 -0.233805 -0.477524 -0.242129 -0.368942 0.277857 0.163351 0.185576 0.186581 0.196458 0.208089 0.165049 0.386150 0.198962 0.191083 0.211218 0.235577 0.219952 0.151103 0.167873 0.207692 0.198374 0.277811 0.494467 0.189398 0.167302 0.163535 0.278494 -0.00000 1.6128 -1.6485 -1.1587 2.5810 -114.2832 -141.2776 -132.0283 -0.3118 0.4504 1.7753 14.9132 -12.0813 -2.8319 -0.3118 0.4504 1.7753 98.1015 -19.0381 1.8618 6.8733 -66.4310 -76.3692 12.2000 4.6856 17.3431 -23.3640 -6053.3732 -1937.1050 -1273.2666 -55.7532 -252.9228 57.2683 47.4748 22.1384 12.6758 -1520.5922 -1477.9883 -545.2113 64.0920 -50.9081 4.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bialaphos CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.9147789 RMSD=4.936e-09 PG=C01 [X(C11H22N3O6P1)] 0 2.9113554627 -1.4353135424 0.4575137113 0 2.7109778988 0.1015478332 0.0323315336 0 2.1502820163 -1.864290731 1.6854537621 0 -1.9149644252 -1.4153210898 -0.600225217 0 0.2647310845 1.1583545144 -0.0512874696 0 -2.7009147706 4.9923192403 -1.3587289006 0 -3.8301001152 3.7277458004 0.1223304046 0 -0.5386335403 -1.2684473518 1.1991123997 0 -0.8048680809 -3.9680066299 -1.245581111 0 -1.8470867994 1.8873856955 0.2379000885 0 1.0053806144 -2.292631866 -1.4705091694 0 -0.0475527878 -2.9466169339 -0.5213348368 0 2.4696530872 -2.4274075272 -1.0167096967 0 -0.94083224 -1.82233087 0.0282981418 0 -1.0840911311 0.0103232631 1.6126700198 0 4.7083625965 -1.5334061063 0.64389968 0 -0.8288932065 1.0560585273 0.514763068 0 -0.4275789545 0.4621393399 2.9208070413 0 -1.75838967 2.8900159317 -0.8118186897 0 -1.8478287911 2.2679728331 -2.2191811879 0 -2.8785705387 3.8920758388 -0.6005969976 0 0.9054425877 -2.7908098185 -2.4372054076 0 0.7700591154 -1.2371602356 -1.6380974757 0 0.4689650009 -3.433757001 0.3085769991 0 3.1359379261 -2.1062550421 -1.8236554129 0 2.7049897688 -3.4725784067 -0.7903328669 0 -2.1647278862 -0.0934620676 1.7493879589 0 0.3755433725 -1.5446328419 1.5743054725 0 5.2098981081 -1.1633540833 -0.2514456377 0 4.9965442225 -2.5687418848 0.832762327 0 4.9955207773 -0.9206614887 1.4998158467 0 -1.4608510652 -3.5021813998 -1.869865948 0 -1.3723789216 -4.5034610009 -0.5947477619 0 -0.8339293017 1.4233117464 3.2420984742 0 -0.614409507 -0.2761899648 3.7030600632 0 0.6522986379 0.5599661094 2.791429942 0 -0.8022302404 3.4093127811 -0.7140247364 0 -2.7616835663 1.713174751 0.6314609014 0 1.7802701062 0.4475010654 0.0513641159 0 -1.0372945095 1.5491180779 -2.333965576 0 -2.7982330253 1.7448545448 -2.3449107798 0 -1.7553699657 3.0420833637 -2.982448228 0 -3.4619427693 5.5760559506 -1.2183593853 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 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:2.9114,-1.4353,.4575;2.711,.1015,.0323;2.1503,-1.8643,1.6855;-1.915,-1.4153,-.6002;.2647,1.1584,-.0513;-2.7009,4.9923,-1.3587;-3.8301,3.7277,.1223;-.5386,-1.2684,1.1991;-.8049,-3.968,-1.2456;-1.8471,1.8874,.2379;1.0054,-2.2926,-1.4705;-.0476,-2.9466,-.5213;2.4697,-2.4274,-1.0167;-.9408,-1.8223,.0283;-1.0841,.0103,1.6127;4.7084,-1.5334,.6439;-.8289,1.0561,.5148;-.4276,.4621,2.9208;-1.7584,2.89,-.8118;-1.8478,2.268,-2.2192;-2.8786,3.8921,-.6006;.9054,-2.7908,-2.4372;.7701,-1.2372,-1.6381;.469,-3.4338,.3086;3.1359,-2.1063,-1.8237;2.705,-3.4726,-.7903;-2.1647,-.0935,1.7494;.3755,-1.5446,1.5743;5.2099,-1.1634,-.2514;4.9965,-2.5687,.8328;4.9955,-.9207,1.4998;-1.4609,-3.5022,-1.8699;-1.3724,-4.5035,-.5947;-.8339,1.4233,3.2421;-.6144,-.2762,3.7031;.6523,.56,2.7914;-.8022,3.4093,-.714;-2.7617,1.7132,.6315;1.7803,.4475,.0514;-1.0373,1.5491,-2.334;-2.7982,1.7449,-2.3449;-1.7554,3.0421,-2.9824;-3.4619,5.5761,-1.2184; oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bialaphos CONF89 gas 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 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0.4499301 0.1536844 0.1412840 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= 2.22D-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 -1389.92092225575 -1390.00908584740 -0.088163591651 -1390.00846697088 0.000618876520 -1390.01034872829 -0.001881757414 -1390.01040482335 -0.000056095057 -1390.01041649247 -0.000011669125 -1390.01041759968 -0.000001107202 -1390.01041774186 -0.000000142188 -1390.01041775257 -0.000000010708 -1390.01041775439 -0.000000001821 -1390.01041775446 -0.000000000070 -1390.01041775449 -0.000000000023 -1390.01041775452 -0.000000000039 -1390.01041775 13 1.384993102514e+03 -7.404746750734e+03 2.560784657508e+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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0.48806 0.49560 0.49823 0.50628 0.50680 0.51267 0.51672 0.52086 0.53079 0.53239 0.53767 0.53942 0.54307 0.55025 0.55366 0.55498 0.55920 0.56341 0.56994 0.57466 0.57666 0.58027 0.58737 0.59030 0.59735 0.60093 0.60667 0.60999 0.61212 0.61740 0.62128 0.62171 0.62608 0.63173 0.63733 0.64162 0.64567 0.64942 0.65248 0.65545 0.66379 0.66636 0.66812 0.67088 0.67656 0.68228 0.68640 0.68849 0.69479 0.69936 0.70143 0.70737 0.71090 0.71296 0.71715 0.71863 0.72219 0.73373 0.73513 0.73884 0.74277 0.74845 0.75319 0.75739 0.76076 0.76334 0.77418 0.77615 0.78023 0.78901 0.79091 0.79418 0.79518 0.80468 0.80645 0.80979 0.81471 0.82368 0.82595 0.83275 0.84195 0.84640 0.85427 0.85702 0.86239 0.87030 0.87849 0.88662 0.88967 0.89447 0.90165 0.90910 0.91244 0.92053 0.92561 0.93186 0.93767 0.94236 0.94354 0.95051 0.95538 0.96189 0.96416 0.96855 0.97439 0.97829 0.98610 0.98974 0.99742 0.99912 1.00791 1.01119 1.02064 1.02522 1.03288 1.04460 1.04956 1.05380 1.05895 1.06085 1.06497 1.06992 1.07559 1.07817 1.08023 1.08480 1.08830 1.10116 1.10537 1.11129 1.11280 1.11550 1.11907 1.12328 1.12996 1.13187 1.13790 1.14414 1.14609 1.14889 1.15201 1.15829 1.16429 1.17132 1.17556 1.18117 1.18258 1.18658 1.18692 1.19729 1.19778 1.20486 1.20672 1.21211 1.22024 1.22211 1.22880 1.22944 1.23468 1.23713 1.24352 1.24950 1.25251 1.25737 1.26272 1.26589 1.27085 1.27939 1.28188 1.28999 1.29476 1.29814 1.30332 1.31054 1.31704 1.31981 1.32764 1.32999 1.33179 1.34138 1.34705 1.34833 1.35367 1.36002 1.36711 1.37153 1.37553 1.37797 1.38382 1.38632 1.39022 1.39852 1.40422 1.40742 1.41147 1.41482 1.42151 1.42375 1.42637 1.43337 1.44032 1.44249 1.46012 1.46341 1.46870 1.47562 1.48767 1.48936 1.49636 1.49713 1.49962 1.50845 1.51197 1.51853 1.52105 1.52645 1.53344 1.54306 1.54736 1.55016 1.56148 1.56508 1.56756 1.57785 1.58323 1.58776 1.59375 1.59756 1.60452 1.61112 1.61449 1.62288 1.63246 1.63799 1.65933 1.66124 1.66176 1.67515 1.68098 1.68632 1.69049 1.70225 1.70759 1.71224 1.71644 1.73280 1.74363 1.74825 1.75683 1.76642 1.77039 1.77546 1.78713 1.80179 1.80722 1.82393 1.83382 1.84010 1.85082 1.86361 1.87065 1.87355 1.87831 1.89020 1.89212 1.89978 1.90317 1.92374 1.92872 1.94066 1.94797 1.96410 1.97286 1.97832 1.99620 1.99964 2.00504 2.00991 2.01774 2.02464 2.02834 2.03683 2.05189 2.05968 2.06618 2.06998 2.08448 2.09279 2.10396 2.11502 2.11607 2.11997 2.14098 2.14402 2.14701 2.15045 2.15878 2.16288 2.17700 2.18902 2.20059 2.20490 2.21087 2.22283 2.22966 2.23685 2.26106 2.26211 2.26918 2.28699 2.29684 2.31022 2.31368 2.33207 2.33709 2.34850 2.35836 2.37069 2.37254 2.38600 2.39412 2.42133 2.43764 2.44277 2.44768 2.46258 2.48414 2.49547 2.51090 2.51822 2.53855 2.55153 2.56293 2.58866 2.60972 2.62942 2.66648 2.66941 2.70903 2.72244 2.73078 2.74345 2.75585 2.76308 2.77672 2.79175 2.79803 2.81631 2.81866 2.82773 2.84016 2.84899 2.85367 2.86161 2.86701 2.87558 2.89197 2.90419 2.91331 2.92010 2.92381 2.93220 2.93746 2.94183 2.95049 2.96259 2.96755 2.98183 2.99061 2.99679 3.00019 3.02290 3.02646 3.04387 3.05200 3.06084 3.07162 3.07692 3.08586 3.09385 3.10808 3.11634 3.12306 3.12958 3.13390 3.13851 3.14296 3.16160 3.16263 3.17650 3.18970 3.20065 3.20562 3.21484 3.22022 3.22348 3.22741 3.23498 3.25377 3.26225 3.28135 3.29060 3.29775 3.30388 3.30439 3.31954 3.33074 3.33685 3.34709 3.35268 3.35541 3.36424 3.37497 3.37635 3.38277 3.38960 3.39853 3.40949 3.41409 3.42088 3.42609 3.43714 3.44926 3.45642 3.46161 3.46572 3.47578 3.48779 3.49586 3.50118 3.50505 3.51662 3.52711 3.54458 3.56232 3.56530 3.57717 3.58025 3.58235 3.59625 3.60204 3.60964 3.61415 3.63295 3.64896 3.65696 3.66746 3.66888 3.67853 3.68923 3.69362 3.70490 3.71518 3.72578 3.73008 3.74038 3.74984 3.75612 3.75759 3.76691 3.77303 3.78099 3.78953 3.80598 3.81325 3.82510 3.83308 3.84173 3.85410 3.86452 3.88236 3.88850 3.90283 3.90358 3.91487 3.92633 3.92752 3.93344 3.94456 3.95346 3.96347 3.97273 3.98240 3.99084 4.00513 4.01372 4.03210 4.05666 4.06322 4.08902 4.09791 4.10191 4.10751 4.11984 4.13045 4.16012 4.16792 4.17149 4.18736 4.19903 4.21573 4.22004 4.22671 4.25043 4.25504 4.26509 4.27227 4.27577 4.28167 4.29438 4.30044 4.30922 4.31717 4.32100 4.33128 4.34119 4.34534 4.35036 4.35485 4.35810 4.37288 4.37630 4.38715 4.38895 4.40593 4.41933 4.42692 4.43079 4.43760 4.44660 4.45330 4.47763 4.48422 4.49187 4.50878 4.51419 4.51905 4.53956 4.54622 4.55815 4.56192 4.58525 4.59809 4.59839 4.61050 4.62220 4.62488 4.63801 4.65141 4.67000 4.68005 4.69141 4.70671 4.71029 4.72519 4.72890 4.74179 4.74628 4.75660 4.76924 4.77488 4.80481 4.81198 4.82697 4.83145 4.83663 4.87383 4.87863 4.89100 4.91043 4.91849 4.93887 4.95052 4.96024 4.97610 5.00160 5.02167 5.03573 5.04375 5.06551 5.07419 5.08385 5.09462 5.10105 5.10578 5.12369 5.14875 5.15367 5.16575 5.17641 5.17999 5.20193 5.21769 5.22183 5.23483 5.24383 5.27446 5.27914 5.30841 5.35706 5.36382 5.36949 5.39516 5.41547 5.42833 5.45097 5.46308 5.46612 5.47307 5.48886 5.49792 5.51431 5.52113 5.53068 5.54552 5.55698 5.56242 5.58933 5.60140 5.61472 5.63583 5.63958 5.64214 5.65759 5.66662 5.68772 5.70061 5.70639 5.71846 5.72438 5.73282 5.74006 5.75909 5.77748 5.78811 5.80274 5.80710 5.81077 5.82202 5.83089 5.84530 5.84723 5.85702 5.87472 5.89872 5.95558 5.96635 5.98684 6.00516 6.08828 6.09006 6.14747 6.15990 6.24179 6.28785 6.28981 6.32433 6.32952 6.33790 6.34503 6.34748 6.74523 6.77246 6.84318 6.91914 6.95797 7.01219 7.05342 7.07953 7.18664 7.19477 7.22257 7.22778 7.23075 7.24363 7.25618 7.27469 7.29194 7.32256 7.32652 7.35307 7.36067 7.38853 7.41212 7.45935 7.52186 7.54839 7.55910 7.56625 7.56802 7.61770 7.64974 7.67702 7.69962 7.71558 7.72382 7.72596 7.78661 7.80458 7.81878 7.85923 7.87245 7.88014 7.89734 7.92165 7.93310 7.97067 8.02551 8.08502 8.11174 8.13204 8.16449 8.20798 8.24000 8.27971 8.35118 8.37887 8.39008 8.43509 8.45756 8.47807 8.55450 8.63288 8.71124 8.77232 10.36748 10.39175 10.41312 10.48051 10.63780 10.66056 10.69275 10.86501 10.91114 11.17422 11.19237 11.21380 11.27970 11.38106 11.40550 14.21576 14.32667 14.33282 14.36525 14.40805 14.41035 14.43484 14.43850 14.45941 14.46117 14.48040 14.48473 14.48871 14.49203 14.51993 14.53843 14.56069 14.59419 14.61982 14.66466 14.68647 14.71453 14.71546 14.76940 14.84636 14.86406 14.87720 14.93979 15.01721 15.11938 15.14011 15.18300 15.21126 24.18516 24.26076 24.32486 24.34063 24.41783 24.46720 24.48207 24.50843 25.03719 25.17829 25.19389 35.98081 36.18755 36.19233 50.11115 50.15892 50.17492 50.46594 50.46689 50.49075 164.29958 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 1.129779 -0.726293 -0.651640 -0.771279 -0.846716 -0.537947 -0.732846 -0.686401 -0.869806 -0.690754 0.054406 0.241164 -0.873299 0.744245 0.206382 -0.589357 0.567832 -0.404232 0.081152 -0.420436 1.085643 0.123165 0.224071 0.149352 0.169888 0.187503 0.129919 0.399637 0.174037 0.167511 0.160574 0.233694 0.216811 0.155435 0.152894 0.194495 0.159965 0.242007 0.642971 0.200645 0.175051 0.166274 0.264501 -0.00000 1.5591 -1.7660 -1.1903 2.6394 -114.3234 -140.2356 -131.1851 -0.4430 0.0325 1.9582 14.2579 -11.6542 -2.6037 -0.4430 0.0325 1.9582 93.9210 -20.8557 2.1558 5.7140 -65.4987 -75.5391 11.8123 3.9635 15.8888 -22.2603 -6063.9182 -1928.9030 -1271.5199 -59.6253 -257.0105 56.8400 48.1082 18.2644 13.9433 -1509.1505 -1466.8839 -542.4350 64.5317 -48.5435 4.8193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Single Point bialaphos CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1390.0104178 RMSD=1.307e-09 Dipole=0.2098398,0.9772306,-0.2816266 Quadrupole=0.7121532,2.6727927,-3.3849459,-8.7453566,-1.5664394,-3.0553986 PG=C01 [X(C11H22N3O6P1)] 0 2.9113554627 -1.4353135424 0.4575137113 0 2.7109778988 0.1015478332 0.0323315336 0 2.1502820163 -1.864290731 1.6854537621 0 -1.9149644252 -1.4153210898 -0.600225217 0 0.2647310845 1.1583545144 -0.0512874696 0 -2.7009147706 4.9923192403 -1.3587289006 0 -3.8301001152 3.7277458004 0.1223304046 0 -0.5386335403 -1.2684473518 1.1991123997 0 -0.8048680809 -3.9680066299 -1.245581111 0 -1.8470867994 1.8873856955 0.2379000885 0 1.0053806144 -2.292631866 -1.4705091694 0 -0.0475527878 -2.9466169339 -0.5213348368 0 2.4696530872 -2.4274075272 -1.0167096967 0 -0.94083224 -1.82233087 0.0282981418 0 -1.0840911311 0.0103232631 1.6126700198 0 4.7083625965 -1.5334061063 0.64389968 0 -0.8288932065 1.0560585273 0.514763068 0 -0.4275789545 0.4621393399 2.9208070413 0 -1.75838967 2.8900159317 -0.8118186897 0 -1.8478287911 2.2679728331 -2.2191811879 0 -2.8785705387 3.8920758388 -0.6005969976 0 0.9054425877 -2.7908098185 -2.4372054076 0 0.7700591154 -1.2371602356 -1.6380974757 0 0.4689650009 -3.433757001 0.3085769991 0 3.1359379261 -2.1062550421 -1.8236554129 0 2.7049897688 -3.4725784067 -0.7903328669 0 -2.1647278862 -0.0934620676 1.7493879589 0 0.3755433725 -1.5446328419 1.5743054725 0 5.2098981081 -1.1633540833 -0.2514456377 0 4.9965442225 -2.5687418848 0.832762327 0 4.9955207773 -0.9206614887 1.4998158467 0 -1.4608510652 -3.5021813998 -1.869865948 0 -1.3723789216 -4.5034610009 -0.5947477619 0 -0.8339293017 1.4233117464 3.2420984742 0 -0.614409507 -0.2761899648 3.7030600632 0 0.6522986379 0.5599661094 2.791429942 0 -0.8022302404 3.4093127811 -0.7140247364 0 -2.7616835663 1.713174751 0.6314609014 0 1.7802701062 0.4475010654 0.0513641159 0 -1.0372945095 1.5491180779 -2.333965576 0 -2.7982330253 1.7448545448 -2.3449107798 0 -1.7553699657 3.0420833637 -2.982448228 0 -3.4619427693 5.5760559506 -1.2183593853