Gaussian 16 GINC-CIBELES2-209 LAMSABHI Optimization 9-agua-BF3/ CONF212 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6001,-1.4039,.4388;.2059,-2.6496,-.1392;.4011,-.3851,-.5047;-.2545,-1.1644,1.5637;2.2278,-2.0886,1.4368;-.9847,1.6439,1.4524;-2.6042,-1.1191,-.0918;-1.2722,2.0658,-.2725;-1.1298,-2.3828,-1.2526;-2.1649,.8562,.7357;-2.4305,-2.737,-2.034;-2.0197,-1.1672,1.3159;2.0688,3.5893,-.8195;2.2315,2.1253,-.3192;.2027,.2476,2.4644;1.1193,1.3927,2.0477;.01,-.052,-3.0473;-1.3739,-.5174,-2.5957;.2137,2.4498,-1.2192;-.8694,1.5348,-1.9681;3.5799,1.2079,1.4879;2.59,.1505,.8754;1.9988,-1.4059,.8017;-1.7272,1.7519,.7946;-1.9437,-2.0076,-1.6392;-2.6911,-.7138,.7878;1.8339,2.6799,-1.0251;.2579,1.2141,2.4634;-.9085,.2362,-3.006;-.7671,2.3067,-1.3416;2.719,1.1161,1.0702; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124572/Gau-112914.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124572/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF21 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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=41/1,2,3 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=41/1,2,3 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 9-agua-BF3/ CONF212 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 9 12 15 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 29 25 29 27 30 29 30 31 23 31 1.4287 1.4027 1.4328 1.4451 1.7592 1.7825 1.736 0.9601 0.9978 1.6586 1.9027 0.9724 1.2018 1.2067 0.9761 0.9987 1.6566 0.9617 0.9672 0.9615 0.9818 1.7852 0.9681 0.973 0.9635 1.8601 0.9762 1.6479 0.9987 1.6629 0.9994 0.9613 1.6664 0.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 12 25 2 4 4 23 1 1 5 6 6 8 7 7 7 9 9 11 7 7 10 13 13 14 6 6 15 17 17 18 8 8 19 14 14 21 1 1 1 1 1 1 2 4 4 4 7 9 12 15 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 12 15 15 26 25 26 28 31 5 22 22 8 10 10 9 11 18 11 18 18 10 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.7843 107.387 111.556 108.7893 107.8902 112.3566 109.4689 118.7618 112.7177 109.5244 164.0194 160.4022 139.7012 145.7424 164.2534 113.4486 110.6837 123.3776 109.3835 105.5521 110.3514 98.4473 120.8162 98.6488 107.047 104.8452 123.4762 109.7629 103.6781 103.9447 106.3601 113.4163 113.8218 102.5105 110.8103 103.541 103.9855 103.7645 110.5919 109.3411 111.0005 106.7379 121.9276 111.1873 107.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 24 27 25 27 29 24 24 24 27 25 27 29 6 8 10 14 18 19 20 6 8 10 14 18 19 20 28 30 26 31 29 30 30 28 30 26 31 29 30 30 1 1 1 3 3 1 1 1 1 1 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.2728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7912 172.9446 175.6423 169.6353 179.9091 177.8881 182.7907 180.0091 173.9328 187.215 175.4969 180.3328 175.9109 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 3 4 23 2 2 3 3 23 23 2 2 3 3 4 4 1 1 15 1 12 6 6 8 8 8 8 10 10 26 26 26 25 25 6 6 10 10 2 2 2 4 4 7 7 9 9 11 11 13 13 14 14 13 13 19 19 4 4 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 9 9 9 12 12 25 25 25 25 25 25 27 27 27 27 27 27 27 27 15 15 29 29 29 29 22 22 22 22 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 9 12 12 15 15 26 26 26 26 28 28 28 28 25 25 25 26 26 30 30 30 30 25 25 25 26 26 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 30 30 30 30 23 23 31 31 9 9 9 12 15 12 15 12 15 5 22 5 22 5 22 25 26 26 28 28 7 12 7 12 15 16 15 16 9 11 18 10 12 19 20 19 20 7 11 18 7 10 17 20 17 20 17 20 8 20 8 20 21 22 21 22 6 16 8 19 8 19 1 5 14 21 -32.7351 84.8459 -151.6322 -55.4346 174.5412 62.143 -67.8812 -178.4647 51.5111 -59.523 156.891 -178.9512 37.4628 61.133 -82.453 -35.0499 -57.6619 73.7947 68.8764 -65.7051 -117.3895 -8.1988 -1.5741 107.6165 -104.3135 4.118 11.7688 120.2002 13.577 129.2783 -92.9572 85.9377 -24.6097 -6.606 109.6224 -121.0592 -4.8307 -16.1182 -142.0798 85.2223 76.8975 -37.8737 119.7043 12.2284 19.2799 -88.196 -101.5265 150.9975 -87.9137 151.9834 33.9659 -86.1369 -43.9873 -174.1289 -167.1015 62.7569 28.7579 -86.5675 -109.2465 8.7226 1.1498 119.1189 49.0621 -90.2334 -101.1139 123.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1133.2974069842 31 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=141 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= 394 RedAO= T EigKep= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 68 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00077 0.00084 0.00207 0.00334 0.00379 0.00505 0.00604 0.00724 0.00768 0.00816 0.00956 0.01222 0.01378 0.01550 0.01687 0.01853 0.01920 0.02071 0.02273 0.02410 0.02659 0.02870 0.02899 0.03136 0.03483 0.03685 0.03758 0.04061 0.04477 0.04720 0.05010 0.05361 0.05502 0.05857 0.06269 0.06464 0.06761 0.07016 0.07166 0.07306 0.07639 0.07764 0.08013 0.08184 0.08567 0.08874 0.09261 0.09389 0.10844 0.11027 0.11132 0.11285 0.11854 0.12492 0.12855 0.13126 0.13799 0.14835 0.15235 0.15789 0.16495 0.17325 0.18149 0.23338 0.30936 0.31427 0.36471 0.39551 0.41905 0.44136 0.44858 0.46945 0.47875 0.48343 0.49887 0.50760 0.51036 0.52180 0.52992 0.53969 0.54423 0.55220 0.55377 0.55609 0.55958 0.63289 -2.04314300e-07 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 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 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 2.68536 2.67293 2.74056 2.70474 3.41713 3.63409 3.67527 1.81480 1.91436 3.02211 3.57834 1.84337 2.04733 2.60407 1.84564 1.91369 3.01941 1.81849 1.83495 1.81635 1.84800 3.44964 1.83410 1.84429 1.83230 3.88420 1.83156 3.30812 1.86118 3.32856 1.86430 1.81815 3.28040 1.86824 1.90291 1.85995 1.99272 1.87491 1.88012 1.94973 2.02339 1.95365 1.89190 1.62060 2.78557 2.83700 2.67091 2.65749 2.90149 1.97560 1.89974 2.24947 1.90213 1.84601 1.90886 1.74787 2.13358 1.64498 1.85939 1.79796 2.20942 2.02038 1.80833 1.81477 1.86086 2.09497 2.05219 1.80743 1.98017 1.80622 1.78768 1.64401 2.09534 1.89124 1.89585 1.83584 2.10371 2.04144 1.86835 3.01308 3.11619 3.01499 3.15977 2.53509 2.99191 2.85645 3.23096 3.14874 3.03500 3.29288 3.04433 3.10242 3.04584 -0.64829 1.37042 -2.75169 -1.15791 -2.92039 0.87954 -0.88294 2.93780 1.17532 -0.98092 2.68049 -3.09699 0.56442 1.13106 -1.49072 -0.15330 -0.74118 1.19869 0.77899 -1.21510 -2.07427 -0.13082 -0.06386 1.87959 -1.90771 0.01204 0.10692 2.02667 0.13460 2.17747 -1.68137 1.64168 -0.33278 -0.13101 1.84831 -2.13316 -0.15384 -0.52361 -2.76128 1.16611 1.35678 -0.76211 1.43814 -0.10941 -0.31105 -1.85860 -2.36891 2.36672 2.88535 0.90347 0.60313 -1.37875 1.00027 -1.37137 -2.81296 1.09859 0.79015 -1.28005 -1.11557 0.82599 0.68898 2.63054 0.36222 -2.15257 -1.29505 2.56589 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00006 -0.00003 -0.00001 0.00000 0.00037 0.00036 -0.00026 -0.00006 -0.00014 -0.00020 -0.00015 0.00007 0.00012 0.00002 0.00007 0.00010 0.00015 0.00054 0.00037 0.00055 0.00038 0.00052 0.00035 0.00049 -0.00019 0.00010 -0.00086 -0.00083 0.00010 -0.00007 0.00008 -0.00009 -0.00048 -0.00043 -0.00045 -0.00040 -0.00238 -0.00237 -0.00241 0.00233 0.00255 0.00006 0.00003 0.00010 0.00007 -0.00011 0.00001 -0.00045 -0.00032 0.00003 0.00028 0.00021 0.00024 0.00017 -0.00019 -0.00027 -0.00024 -0.00023 0.00036 0.00038 0.00026 0.00007 -0.00005 -0.00025 0.00101 0.00083 -0.00015 0.00002 0.00004 0.00021 -0.00109 -0.00125 0.00085 0.00071 -0.00000 -0.00005 0.00006 0.00006 0.00037 0.00012 0.00013 0.00000 -0.00000 0.00031 0.00032 -0.00000 0.00020 -0.00046 0.00001 -0.00000 0.00007 0.00000 0.00001 0.00003 -0.00003 0.00018 0.00000 -0.00001 -0.00001 -0.00012 -0.00002 -0.00007 -0.00003 -0.00011 -0.00000 0.00000 0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00006 0.00008 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-0.00021 -0.00014 -0.00031 -0.00023 -0.00244 -0.00249 -0.00254 0.00240 0.00248 -0.00016 0.00000 -0.00001 0.00016 -0.00018 -0.00007 -0.00081 -0.00024 -0.00011 0.00021 0.00042 0.00021 0.00042 -0.00027 -0.00006 0.00010 0.00004 0.00037 0.00031 0.00048 0.00009 0.00007 -0.00033 0.00049 0.00059 -0.00008 0.00040 0.00003 0.00051 -0.00163 -0.00152 0.00138 0.00116 2.68550 2.67290 2.74056 2.70467 3.41689 3.63406 3.67566 1.81479 1.91434 3.02226 3.57833 1.84339 2.04739 2.60396 1.84565 1.91379 3.01904 1.81849 1.83497 1.81636 1.84795 3.45028 1.83408 1.84429 1.83230 3.88511 1.83152 3.30841 1.86114 3.32834 1.86432 1.81815 3.28097 1.86818 1.90293 1.85990 1.99266 1.87490 1.88019 1.94977 2.02344 1.95366 1.89219 1.62051 2.78555 2.83709 2.67108 2.65705 2.90178 1.97565 1.89952 2.24959 1.90205 1.84597 1.90882 1.74791 2.13348 1.64433 1.85937 1.79818 2.20992 2.02027 1.80830 1.81477 1.86084 2.09465 2.05225 1.80754 1.98002 1.80628 1.78775 1.64396 2.09544 1.89164 1.89577 1.83586 2.10374 2.04165 1.86830 3.01311 3.11607 3.01492 3.15950 2.53470 2.99184 2.85673 3.23092 3.14869 3.03511 3.29328 3.04427 3.10206 3.04578 -0.64852 1.37016 -2.75198 -1.15795 -2.92047 0.87948 -0.88304 2.93784 1.17532 -0.98058 2.68088 -3.09668 0.56478 1.13132 -1.49041 -0.15260 -0.74131 1.19883 0.77872 -1.21540 -2.07418 -0.13082 -0.06392 1.87944 -1.90793 0.01190 0.10661 2.02643 0.13216 2.17498 -1.68391 1.64408 -0.33030 -0.13118 1.84831 -2.13317 -0.15368 -0.52380 -2.76135 1.16530 1.35654 -0.76222 1.43835 -0.10900 -0.31084 -1.85818 -2.36918 2.36666 2.88545 0.90352 0.60349 -1.37845 1.00075 -1.37128 -2.81289 1.09826 0.79064 -1.27946 -1.11565 0.82640 0.68901 2.63105 0.36059 -2.15409 -1.29366 2.56705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001189 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.001593e-07 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 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 9 12 15 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 29 25 29 27 30 29 30 31 23 31 1.421 1.4145 1.4502 1.4313 1.8083 1.9231 1.9449 0.9604 1.013 1.5992 1.8936 0.9755 1.0834 1.378 0.9767 1.0127 1.5978 0.9623 0.971 0.9612 0.9779 1.8255 0.9706 0.976 0.9696 2.0554 0.9692 1.7506 0.9849 1.7614 0.9865 0.9621 1.7359 0.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 12 25 2 4 4 23 1 1 5 6 6 8 7 7 7 9 9 11 7 7 10 13 13 14 6 6 15 17 17 18 8 8 19 14 14 21 1 1 1 1 1 1 2 4 4 4 7 9 12 15 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 12 15 15 26 25 26 28 31 5 22 22 8 10 10 9 11 18 11 18 18 10 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.0288 106.5676 114.1743 107.4247 107.7232 111.7111 115.9315 111.936 108.3981 92.8534 159.6012 162.548 153.032 152.2631 166.2429 113.1935 108.8474 128.8853 108.984 105.7688 109.3695 100.1457 122.2454 94.2504 106.5352 103.0154 126.5905 115.7594 103.6095 103.9789 106.6193 120.0331 117.5816 103.5581 113.4551 103.4889 102.4268 94.1948 120.0542 108.3598 108.624 105.1857 120.5336 116.9657 107.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 24 27 25 27 29 24 24 24 27 25 27 6 8 10 14 18 19 20 6 8 10 14 18 19 28 30 26 31 29 30 30 28 30 26 31 29 30 1 1 1 3 3 1 1 1 1 1 3 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.6367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5446 172.7461 181.0416 145.2501 171.4237 163.6626 185.1202 180.4097 173.8929 188.6683 174.4275 177.7555 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 3 4 23 2 2 3 3 23 23 2 2 3 3 4 4 1 1 15 1 12 6 6 8 8 8 8 10 10 26 26 26 25 25 6 6 10 10 2 2 2 4 4 7 7 9 9 11 11 13 13 14 14 13 13 19 19 4 4 17 17 18 18 31 31 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 9 9 9 12 12 25 25 25 25 25 25 27 27 27 27 27 27 27 27 15 15 29 29 29 29 22 22 22 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 9 12 12 15 15 26 26 26 26 28 28 28 28 25 25 25 26 26 30 30 30 30 25 25 25 26 26 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 30 30 30 30 23 23 31 9 9 9 12 15 12 15 12 15 5 22 5 22 5 22 25 26 26 28 28 7 12 7 12 15 16 15 16 9 11 18 10 12 19 20 19 20 7 11 18 7 10 17 20 17 20 17 20 8 20 8 20 21 22 21 22 6 16 8 19 8 19 1 5 14 -37.1441 78.5194 -157.6604 -66.3434 -167.326 50.3937 -50.5889 168.3235 67.3409 -56.2027 153.5806 -177.4443 32.339 64.8049 -85.4118 -8.7836 -42.4663 68.6797 44.6326 -69.6201 -118.8469 -7.4952 -3.659 107.6928 -109.3039 0.6897 6.1259 116.1195 7.7118 124.7599 -96.3353 94.0614 -19.0669 -7.5064 105.9003 -122.2212 -8.8144 -30.0007 -158.2096 66.813 77.7378 -43.6657 82.3992 -6.269 -17.8217 -106.4899 -135.7287 135.6031 165.3185 51.7652 34.5566 -78.9967 57.3111 -78.5737 -161.1705 62.9448 45.2723 -73.3414 -63.9172 47.3259 39.4757 150.7188 20.7538 -123.3333 -74.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0358638946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6001,-1.4039,.4388;.2059,-2.6496,-.1392;.4011,-.3851,-.5047;-.2545,-1.1644,1.5637;2.2278,-2.0886,1.4368;-.9847,1.6439,1.4524;-2.6042,-1.1191,-.0918;-1.2722,2.0658,-.2725;-1.1298,-2.3828,-1.2526;-2.1649,.8562,.7357;-2.4305,-2.737,-2.034;-2.0197,-1.1672,1.3159;2.0688,3.5893,-.8195;2.2315,2.1253,-.3192;.2027,.2476,2.4644;1.1193,1.3927,2.0477;.01,-.052,-3.0473;-1.3739,-.5174,-2.5957;.2137,2.4498,-1.2192;-.8694,1.5348,-1.9681;3.5799,1.2079,1.4879;2.59,.1505,.8754;1.9988,-1.4059,.8017;-1.7272,1.7519,.7946;-1.9437,-2.0076,-1.6392;-2.6911,-.7138,.7878;1.8339,2.6799,-1.0251;.2579,1.2141,2.4634;-.9085,.2362,-3.006;-.7671,2.3067,-1.3416;2.719,1.1161,1.0702; 0.000000 1.428746 0.000000 1.402734 2.302102 0.000000 1.432838 2.306041 2.305518 0.000000 2.028380 2.624229 3.163537 2.651776 0.000000 3.581577 4.731276 3.141237 2.903819 4.924598 0.000000 3.260356 3.200227 3.121053 2.874738 5.159921 3.555497 0.000000 4.006185 4.943391 2.976649 3.852440 5.694729 1.798846 3.456880 0.000000 2.609899 1.759206 2.625626 3.191035 4.311916 4.853156 2.262458 4.557532 0.000000 3.583452 4.321666 3.108651 2.901433 5.334727 1.589743 2.186155 1.810089 3.939073 0.000000 4.132350 3.247840 3.986011 4.489095 5.845214 5.782563 2.533784 5.245122 1.558185 4.544519 0.000000 2.772786 3.044336 3.128337 1.782534 4.347947 2.998760 1.525004 3.678869 2.977771 2.109993 3.722208 0.000000 5.354639 6.546526 4.321583 5.802992 6.111806 4.274273 6.673452 3.712467 6.788574 5.273772 7.857540 6.625720 0.000000 3.961197 5.189894 3.112354 4.532912 4.565097 3.703200 5.827631 3.504466 5.700215 4.695919 6.951019 5.620203 1.555652 0.000000 2.643496 3.895163 3.042180 1.736027 3.258019 2.093703 4.034891 3.601569 4.744536 2.994065 6.006394 2.873960 5.043103 3.922989 0.000000 3.267821 4.685794 3.192307 2.942778 3.704169 2.200963 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2.602380 2.828387 0.000000 4.665493 5.709062 3.491422 5.323155 5.588168 3.815478 5.948524 3.340755 6.082027 4.705947 7.205873 5.810655 0.961172 0.977920 4.533419 3.352125 3.637601 4.905223 1.750580 3.112810 3.392007 3.385825 4.660458 4.079626 6.272006 5.852647 0.000000 3.442566 4.760974 3.190129 2.840060 4.320284 1.599229 4.503276 3.152947 5.420826 2.961309 6.612986 3.420051 4.903228 3.458023 0.970562 0.975955 4.738958 5.636224 3.965524 4.591619 3.462265 3.055654 3.741476 2.604974 5.723478 3.832912 4.011373 0.000000 3.913792 3.923279 2.765168 4.736713 5.663273 4.472762 3.493158 3.323976 3.112903 3.843348 3.655767 4.354533 4.260744 4.267846 5.291715 5.263403 0.969612 0.969219 3.022862 1.761399 6.139493 5.005406 4.842275 4.061706 2.901896 4.069782 4.048519 5.368308 0.000000 4.723137 5.439470 3.358939 5.050816 6.402570 2.941721 4.193218 1.378016 5.012679 2.952381 5.667758 4.572072 3.337592 3.256143 4.554628 4.101861 2.856529 3.328695 0.984894 0.986544 5.453039 4.864983 5.478429 2.461205 4.787217 4.179301 2.727939 4.147427 2.719764 0.000000 3.357225 4.681203 3.037144 3.851243 3.419212 3.759717 5.924246 4.410697 5.804092 4.917196 7.254834 5.160407 3.272536 1.825470 3.034801 1.897456 4.398056 5.804729 3.886007 4.830443 0.962125 0.988633 2.706413 4.542161 6.348904 5.653657 2.796726 2.839855 5.229601 4.590002 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6978,-1.5734,-.3601;-1.9913,-1.5925,-.948;-.0966,-.3175,-.6089;-.893,-1.6852,1.0726;-.166,-3.4736,-.7601;1.0288,.7782,2.0212;-2.4428,1.0352,1.0823;.8204,2.1584,1.0386;-2.9194,-.0426,-.8677;-.4462,1.4303,1.9288;-4.1432,.9128,-.8018;-1.7751,-.1391,1.8003;3.3248,1.1313,-2.1206;2.8935,.1283,-1.0134;.7874,-1.2626,1.9559;2.135,-.9573,1.3024;-.5479,1.1231,-1.7371;-1.7511,2.0188,-1.5524;1.9012,2.2294,-.5585;.4191,2.6848,-.7787;3.3686,-2.2249,-.485;1.8229,-2.0363,-.6751;.1858,-2.585,-.8546;.5389,1.6628,1.9599;-3.1944,.8684,-.6478;-1.9211,.8178,1.8773;3.0497,1.0752,-1.2014;1.5841,-.7207,2.0724;-.8277,2.0451,-1.8458;1.1764,2.7569,-.1505;2.6591,-1.5792,-.412; 0.5177603 0.4548714 0.3731959 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 7.00892957e-01 -8.79365501e-01 -1.18915062e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.011371813 -0.003146841 -0.011166586 -0.002524543 0.000225830 0.001569265 -0.000335977 0.000037498 0.002030712 0.004047970 -0.010956312 0.005895901 -0.000474170 -0.001029578 -0.000275591 0.000767401 -0.000967569 0.001354908 -0.001431061 -0.000964637 -0.000490452 0.000662193 -0.005366819 0.001401309 0.000677334 -0.001215094 0.002036389 -0.000678889 -0.001180505 0.001657116 -0.000336807 -0.000516771 -0.000281137 -0.000134929 0.001807624 -0.000592648 0.001143812 0.000563601 -0.000403455 -0.000289054 -0.000246475 0.000040866 -0.001791136 0.001360463 -0.000133067 0.000969869 -0.000288564 0.001531638 0.000274076 -0.000261568 0.000493818 0.000444757 -0.000464118 0.000241218 -0.003171196 -0.000881336 -0.001394415 -0.000070393 0.001513688 0.000684382 0.000734142 -0.000210235 0.000030974 -0.000352433 -0.000357030 0.003086561 -0.003290896 0.001110285 0.001405746 -0.001717040 0.004961197 -0.002146325 -0.001008122 0.001411269 -0.002148842 -0.007610874 0.001079466 -0.002785673 -0.000130332 0.000215122 0.001183625 0.002238858 0.008002467 0.002682422 -0.000991809 0.000423652 -0.001262152 0.001872378 0.002581128 -0.001416069 0.001135058 0.002760162 -0.002830436 0.011371813 0.002876563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99327729801 -1012.99328164047 -0.000004342467 -1012.99328160562 0.000000034854 -1012.99328171876 -0.000000113143 -1012.99328172003 -0.000000001264 -1012.99328172009 -0.000000000062 -1012.99328172010 -0.000000000007 -1012.99328172 7 1.009878990201e+03 -4.643718999667e+03 1.500056750283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT62694.900S Wed Mar 13 19:09:27 2024 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.850061 -0.415197 -0.333166 -0.409681 0.274941 0.415336 0.367393 0.553349 0.298406 0.435036 0.308461 0.271837 0.270256 0.400929 0.268932 0.352237 0.249257 0.395669 0.441206 0.465901 0.304426 0.394165 -0.716223 -0.724711 -0.690235 -0.629914 -0.671353 -0.613787 -0.614676 -0.759274 -0.739583 -0.00000 -24.65429 -24.65269 -24.65188 -19.17423 -19.16203 -19.15877 -19.14130 -19.14111 -19.14039 -19.13433 -19.13020 -19.12689 -6.86365 -1.20803 -1.16491 -1.16255 -1.08132 -1.05168 -1.04977 -1.03554 -1.03130 -1.02715 -1.02288 -1.01711 -1.01180 -0.59200 -0.58154 -0.57813 -0.57705 -0.57192 -0.55807 -0.55232 -0.54842 -0.54716 -0.53496 -0.53220 -0.51071 -0.50294 -0.45620 -0.45219 -0.44619 -0.43726 -0.43221 -0.42813 -0.41596 -0.41336 -0.40470 -0.40257 -0.39593 -0.39166 -0.38654 -0.37985 -0.36923 -0.35451 -0.35334 -0.33930 -0.33866 -0.33743 -0.33357 -0.32842 -0.32038 -0.02185 -0.00728 0.00874 0.02444 0.03693 0.05378 0.06652 0.07470 0.07629 0.08382 0.10566 0.11565 0.11795 0.12453 0.12717 0.13208 0.13735 0.13761 0.14338 0.15288 0.15706 0.16535 0.17200 0.17608 0.17848 0.18543 0.19035 0.19241 0.19663 0.20646 0.20836 0.20942 0.21837 0.22124 0.22755 0.22982 0.23635 0.23864 0.24558 0.24772 0.25127 0.26111 0.26555 0.26977 0.27148 0.28399 0.28718 0.29075 0.29595 0.29748 0.30643 0.30954 0.31086 0.31821 0.32505 0.33276 0.34014 0.34837 0.35443 0.37854 0.38673 0.40060 0.40775 0.41374 0.43330 0.44185 0.45358 0.45814 0.47499 0.48035 0.49093 0.49462 0.49720 0.50999 0.51668 0.52476 0.52862 0.53644 0.54432 0.55510 0.56003 0.57994 0.58600 0.59599 0.60116 0.61711 0.62016 0.62860 0.63615 0.64504 0.64852 0.65781 0.66819 0.67670 0.70484 0.75653 0.91852 0.93380 0.95307 0.95800 0.96261 0.96694 0.97689 0.98468 0.99318 1.00005 1.00162 1.01225 1.02308 1.03566 1.03743 1.03784 1.04781 1.04994 1.05665 1.06208 1.06898 1.07613 1.08297 1.09495 1.10530 1.11417 1.11923 1.13001 1.19343 1.20584 1.23592 1.24679 1.25540 1.25692 1.27484 1.28242 1.28617 1.29758 1.30415 1.31406 1.33076 1.33916 1.35078 1.36038 1.37484 1.38190 1.38975 1.40002 1.41316 1.42093 1.42894 1.43884 1.45583 1.45937 1.47927 1.48569 1.49885 1.51466 1.51899 1.52651 1.53696 1.54251 1.55775 1.57316 1.58182 1.60499 1.61017 1.61278 1.64110 1.65006 1.66886 1.68099 1.68737 1.69818 1.71845 1.72714 1.74124 1.74818 1.76205 1.77198 1.78851 1.81038 1.82596 1.84379 1.85490 1.97902 1.99950 2.01534 2.02157 2.04174 2.05378 2.11172 2.13005 2.13937 2.19276 2.19745 2.21447 2.22682 2.25952 2.27684 2.27717 2.29671 2.30623 2.32725 2.34971 2.37302 2.38062 2.39705 2.41273 2.42493 2.47803 2.48822 2.52105 2.56135 2.61760 2.62224 2.64277 2.66535 2.67858 2.69239 2.71172 2.73284 2.74957 2.77130 2.79696 2.80768 2.83359 2.95294 3.05367 3.06840 3.07485 3.10118 3.11394 3.11947 3.12325 3.12452 3.12983 3.13548 3.14564 3.15192 3.15765 3.16351 3.18429 3.22474 3.25448 3.27827 3.28843 3.28965 3.30435 3.32259 3.32675 3.34151 3.35653 3.36785 3.51975 3.54781 3.66012 3.66773 3.69173 3.69585 3.70464 3.72484 3.73350 3.78028 3.79764 3.80208 3.82898 3.84246 3.84695 3.84923 3.86044 3.87394 3.88064 3.89631 3.90094 3.91080 3.91218 3.92666 3.92859 3.94392 3.94648 3.96096 4.08998 4.20301 4.23068 4.35130 4.64376 4.69335 4.96862 4.97499 4.98631 4.99291 5.00472 5.01417 5.04585 5.06339 5.16800 5.30201 5.35846 5.37137 5.38807 5.41181 5.42267 5.44508 5.44758 5.57187 5.61275 5.62463 5.63095 5.64864 5.65942 5.68316 5.68919 5.70011 5.83765 6.32207 6.40485 6.41272 6.48978 6.50438 6.56119 6.57493 6.64031 6.68910 14.55430 49.87496 49.87626 49.88063 49.89464 49.89798 49.91332 49.93577 49.94935 49.95210 66.83699 66.85689 66.87005 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.844377 -0.400463 -0.355765 -0.438511 0.280115 0.443924 0.372384 0.521918 0.304476 0.445213 0.307160 0.282172 0.276212 0.399871 0.276585 0.370710 0.251294 0.334732 0.411233 0.394876 0.307241 0.388201 -0.681442 -0.672745 -0.685180 -0.631382 -0.682426 -0.626172 -0.577149 -0.720345 -0.741115 -0.00000 -1.21833534e-02 -1.26621788e+00 -9.09043145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0310 -3.2184 -2.3106 3.9620 -62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237 15.1359 -3.2790 -11.8569 -11.5082 -4.8833 -0.1237 -40.2369 -75.3812 -23.3480 5.8051 -11.2880 -47.4995 15.1881 -7.0225 -4.4729 3.3121 -1263.5420 -1314.9816 -948.4705 -168.0567 -1.2731 -83.6931 34.5305 -65.0892 -14.6374 -464.2207 -401.5030 -423.0505 -26.4262 -21.2390 39.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9932817 2.69E-9 2.039E-5 8.2331468,-3.1013646,-5.1317821,9.293832,7.1441205,1.5024042 C01 [X(B1F3H18O9)] 1.2588083 -0.9182632 -0.0448333 -0.000022424 0.000027032 -0.000041799 0.000014508 -0.000008684 -0.000000691 0.000003692 -0.000019195 0.000014230 -0.000020151 -0.000011022 0.000002905 -0.000007029 -0.000004784 0.000001830 0.000007718 0.000012788 -0.000012470 0.000024421 0.000018190 -0.000008188 0.000013943 0.000009517 -0.000049673 -0.000001219 0.000008081 0.000016203 -0.000009106 -0.000020325 0.000000435 -0.000000150 -0.000008378 0.000021001 0.000013837 0.000010931 0.000004182 0.000006763 0.000016903 -0.000050527 -0.000012657 0.000034882 -0.000004943 0.000015342 0.000004424 0.000040688 -0.000007432 0.000012115 -0.000012103 -0.000009089 0.000009544 -0.000000986 0.000000168 0.000027079 0.000015285 -0.000020012 0.000012016 -0.000026104 -0.000006816 0.000004713 0.000016665 0.000003109 -0.000000915 0.000000823 -0.000009591 0.000011291 0.000043458 0.000040645 -0.000008997 -0.000006734 -0.000016002 0.000020487 0.000010517 -0.000015671 -0.000016273 -0.000054643 -0.000022164 -0.000007294 0.000004190 -0.000002163 -0.000032120 0.000061034 0.000001162 -0.000029542 0.000001033 0.000007332 -0.000018482 -0.000006790 0.000021259 -0.000025880 0.000043361 0.000007776 -0.000028102 -0.000022190 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7275,-1.5048,.4316;.3246,-2.6462,-.313;.4597,-.3413,-.3269;-.118,-1.4597,1.6091;2.3938,-2.2703,1.2628;-1.0193,1.6742,1.4436;-2.6417,-1.0905,-.2067;-1.4163,2.1355,-.1512;-1.1808,-2.4576,-1.2968;-2.2048,.8738,.6932;-2.4922,-2.853,-2.0308;-1.9565,-1.1175,1.1607;2.4011,2.9289,-1.6025;2.1354,2.2061,-.2516;.1004,.2777,2.4553;1.0563,1.3999,2.0511;-.0316,-.0634,-2.125;-1.3617,-.4556,-2.7258;.0538,2.7355,-1.2479;-.9467,1.7908,-1.9955;3.5217,1.3023,1.5661;2.6277,.1568,.975;2.1166,-1.4902,.7763;-1.7958,1.7935,.8041;-2.0069,-2.1012,-1.6768;-2.6561,-.6588,.6679;1.7632,2.8487,-.8879;.1682,1.2454,2.4252;-.6835,.2348,-2.7779;-.906,2.5471,-1.3633;2.6871,1.1332,1.1184; Gaussian 16 GINC-CIBELES2-209 LAMSABHI Optimization 9-agua-BF3/ CONF212 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7275,-1.5048,.4316;.3246,-2.6462,-.313;.4597,-.3413,-.3269;-.118,-1.4597,1.6091;2.3938,-2.2703,1.2628;-1.0193,1.6742,1.4436;-2.6417,-1.0905,-.2067;-1.4163,2.1355,-.1512;-1.1808,-2.4576,-1.2968;-2.2048,.8738,.6932;-2.4922,-2.853,-2.0308;-1.9565,-1.1175,1.1607;2.4011,2.9289,-1.6025;2.1354,2.2061,-.2516;.1004,.2777,2.4553;1.0563,1.3999,2.0511;-.0316,-.0634,-2.125;-1.3617,-.4556,-2.7258;.0538,2.7355,-1.2479;-.9467,1.7908,-1.9955;3.5217,1.3023,1.5661;2.6277,.1568,.975;2.1166,-1.4902,.7763;-1.7958,1.7935,.8041;-2.0069,-2.1012,-1.6768;-2.6561,-.6588,.6679;1.7632,2.8487,-.8879;.1682,1.2454,2.4252;-.6835,.2348,-2.7779;-.906,2.5471,-1.3633;2.6871,1.1332,1.1184; Optimization 9-agua-BF3/ CONF212 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF212/opt-b3lyp.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 1 1 1 1 2 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 9 12 15 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 29 25 29 27 30 29 30 31 23 31 1.421 1.4145 1.4502 1.4313 1.8083 1.9231 1.9449 0.9604 1.013 1.5992 1.8936 0.9755 1.0834 1.378 0.9767 1.0127 1.5978 0.9623 0.971 0.9612 0.9779 1.8255 0.9706 0.976 0.9696 2.0554 0.9692 1.7506 0.9849 1.7614 0.9865 0.9621 1.7359 0.9886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 12 25 2 4 4 23 1 1 5 6 6 8 7 7 7 9 9 11 7 7 10 13 13 14 6 6 15 17 17 18 8 8 19 14 14 21 1 1 1 1 1 1 2 4 4 4 7 9 12 15 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 12 15 15 26 25 26 28 31 5 22 22 8 10 10 9 11 18 11 18 18 10 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.0288 106.5676 114.1743 107.4247 107.7232 111.7111 115.9315 111.936 108.3981 92.8534 159.6012 162.548 153.032 152.2631 166.2429 113.1935 108.8474 128.8853 108.984 105.7688 109.3695 100.1457 122.2454 94.2504 106.5352 103.0154 126.5905 115.7594 103.6095 103.9789 106.6193 120.0331 117.5816 103.5581 113.4551 103.4889 102.4268 94.1948 120.0542 108.3598 108.624 105.1857 120.5336 116.9657 107.0484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 24 27 25 27 29 24 24 24 27 25 27 29 6 8 10 14 18 19 20 6 8 10 14 18 19 20 28 30 26 31 29 30 30 28 30 26 31 29 30 30 1 1 1 3 3 1 1 1 1 1 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.6367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5446 172.7461 181.0416 145.2501 171.4237 163.6626 185.1202 180.4097 173.8929 188.6683 174.4275 177.7555 174.514 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 3 4 23 2 2 3 3 23 23 2 2 3 3 4 4 1 1 15 1 12 6 6 8 8 8 8 10 10 26 26 26 25 25 6 6 10 10 2 2 2 4 4 7 7 9 9 11 11 13 13 14 14 13 13 19 19 4 4 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 4 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 9 9 9 12 12 25 25 25 25 25 25 27 27 27 27 27 27 27 27 15 15 29 29 29 29 22 22 22 22 2 2 2 4 4 4 4 4 4 23 23 23 23 23 23 9 12 12 15 15 26 26 26 26 28 28 28 28 25 25 25 26 26 30 30 30 30 25 25 25 26 26 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 30 30 30 30 23 23 31 31 9 9 9 12 15 12 15 12 15 5 22 5 22 5 22 25 26 26 28 28 7 12 7 12 15 16 15 16 9 11 18 10 12 19 20 19 20 7 11 18 7 10 17 20 17 20 17 20 8 20 8 20 21 22 21 22 6 16 8 19 8 19 1 5 14 21 -37.1441 78.5194 -157.6604 -66.3434 -167.326 50.3937 -50.5889 168.3235 67.3409 -56.2027 153.5806 -177.4443 32.339 64.8049 -85.4118 -8.7836 -42.4663 68.6797 44.6326 -69.6201 -118.8469 -7.4952 -3.659 107.6928 -109.3039 0.6897 6.1259 116.1195 7.7118 124.7599 -96.3353 94.0614 -19.0669 -7.5064 105.9003 -122.2212 -8.8144 -30.0007 -158.2096 66.813 77.7378 -43.6657 82.3992 -6.269 -17.8217 -106.4899 -135.7287 135.6031 165.3185 51.7652 34.5566 -78.9967 57.3111 -78.5737 -161.1705 62.9448 45.2723 -73.3414 -63.9172 47.3259 39.4757 150.7188 20.7538 -123.3333 -74.2008 147.0149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00036 0.00041 0.00050 0.00089 0.00099 0.00155 0.00179 0.00263 0.00284 0.00307 0.00337 0.00423 0.00452 0.00485 0.00529 0.00615 0.00693 0.00727 0.00801 0.00817 0.00964 0.01027 0.01103 0.01121 0.01227 0.01275 0.01370 0.01439 0.01548 0.01607 0.01666 0.01717 0.01860 0.01881 0.02019 0.02153 0.02242 0.02291 0.02464 0.02501 0.02811 0.02965 0.03037 0.03212 0.03457 0.03935 0.04204 0.04268 0.04956 0.05590 0.05951 0.06038 0.06291 0.06857 0.07316 0.07630 0.07700 0.08161 0.08794 0.09172 0.09736 0.12442 0.13815 0.16670 0.24608 0.26107 0.27086 0.31098 0.34319 0.35361 0.40129 0.42703 0.43467 0.44395 0.45506 0.47031 0.47423 0.47832 0.48952 0.49922 0.50241 0.50726 0.53952 0.54041 0.54322 0.54495 Angle between quadratic step and forces= 69.87 degrees. 1 2 3 0.00119270 0.00000262 0.00000000 0.00000301 0.00000116 0.00000116 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 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 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 2.68536 2.67293 2.74056 2.70474 3.41713 3.63409 3.67527 1.81480 1.91436 3.02211 3.57834 1.84337 2.04733 2.60407 1.84564 1.91369 3.01941 1.81849 1.83495 1.81635 1.84800 3.44964 1.83410 1.84429 1.83230 3.88420 1.83156 3.30812 1.86118 3.32856 1.86430 1.81815 3.28040 1.86824 1.90291 1.85995 1.99272 1.87491 1.88012 1.94973 2.02339 1.95365 1.89190 1.62060 2.78557 2.83700 2.67091 2.65749 2.90149 1.97560 1.89974 2.24947 1.90213 1.84601 1.90886 1.74787 2.13358 1.64498 1.85939 1.79796 2.20942 2.02038 1.80833 1.81477 1.86086 2.09497 2.05219 1.80743 1.98017 1.80622 1.78768 1.64401 2.09534 1.89124 1.89585 1.83584 2.10371 2.04144 1.86835 3.01308 3.11619 3.01499 3.15977 2.53509 2.99191 2.85645 3.23096 3.14874 3.03500 3.29288 3.04433 3.10242 3.04584 -0.64829 1.37042 -2.75169 -1.15791 -2.92039 0.87954 -0.88294 2.93780 1.17532 -0.98092 2.68049 -3.09699 0.56442 1.13106 -1.49072 -0.15330 -0.74118 1.19869 0.77899 -1.21510 -2.07427 -0.13082 -0.06386 1.87959 -1.90771 0.01204 0.10692 2.02667 0.13460 2.17747 -1.68137 1.64168 -0.33278 -0.13101 1.84831 -2.13316 -0.15384 -0.52361 -2.76128 1.16611 1.35678 -0.76211 1.43814 -0.10941 -0.31105 -1.85860 -2.36891 2.36672 2.88535 0.90347 0.60313 -1.37875 1.00027 -1.37137 -2.81296 1.09859 0.79015 -1.28005 -1.11557 0.82599 0.68898 2.63054 0.36222 -2.15257 -1.29505 2.56589 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00033 0.00198 0.00079 -0.00000 0.00125 -0.00276 0.00001 0.00000 0.00012 -0.00001 0.00006 0.00009 -0.00006 0.00090 -0.00011 0.00000 0.00002 0.00161 -0.00006 -0.00076 0.00005 -0.00131 0.00009 0.00001 -0.00006 -0.00003 -0.00001 0.00003 -0.00009 0.00005 0.00006 -0.00003 -0.00017 0.00041 0.00034 -0.00036 0.00083 0.00093 0.00168 -0.00312 0.00058 -0.00021 -0.00017 0.00003 -0.00011 -0.00022 -0.00026 -0.00072 -0.00223 -0.00232 -0.00014 0.00032 0.00445 -0.00003 -0.00011 -0.00058 0.00020 -0.00186 0.00008 0.00137 -0.00066 0.00015 0.00020 0.00028 0.00048 0.00041 -0.00004 0.00028 -0.00022 0.00138 -0.00003 -0.00006 -0.00002 -0.00059 -0.00036 -0.00157 0.00001 0.00063 -0.00022 -0.00022 0.00049 0.00033 -0.00064 -0.00041 0.00010 -0.00157 -0.00150 -0.00157 -0.00133 -0.00124 -0.00130 -0.00121 -0.00122 -0.00113 -0.00067 -0.00018 -0.00064 -0.00015 -0.00072 -0.00023 0.00272 0.00302 0.00331 0.00114 0.00077 0.00047 -0.00019 -0.00007 -0.00073 -0.00092 -0.00025 -0.00142 -0.00074 -0.00691 -0.00883 -0.00667 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-0.00157 0.00001 0.00063 -0.00022 -0.00022 0.00048 0.00033 -0.00064 -0.00041 0.00010 -0.00157 -0.00150 -0.00157 -0.00133 -0.00124 -0.00130 -0.00121 -0.00122 -0.00113 -0.00067 -0.00018 -0.00064 -0.00015 -0.00072 -0.00023 0.00272 0.00302 0.00331 0.00114 0.00077 0.00047 -0.00019 -0.00007 -0.00073 -0.00092 -0.00025 -0.00142 -0.00074 -0.00691 -0.00884 -0.00667 0.00647 0.00725 -0.00073 -0.00023 -0.00027 0.00024 -0.00023 0.00274 -0.00278 -0.00334 -0.00301 -0.00007 0.00038 0.00080 0.00125 -0.00170 -0.00125 -0.00034 -0.00057 0.00132 0.00110 0.00267 0.00104 0.00006 -0.00156 0.00013 0.00025 0.00052 0.00120 0.00112 0.00179 -0.00455 -0.00384 0.00554 0.00447 2.68536 2.67289 2.74055 2.70487 3.41754 3.63194 3.68002 1.81481 1.91403 3.02409 3.57913 1.84337 2.04857 2.60132 1.84564 1.91369 3.01953 1.81848 1.83501 1.81644 1.84794 3.45054 1.83399 1.84429 1.83232 3.88581 1.83150 3.30736 1.86123 3.32726 1.86438 1.81816 3.28033 1.86821 1.90290 1.85999 1.99262 1.87496 1.88018 1.94970 2.02322 1.95406 1.89224 1.62024 2.78640 2.83793 2.67259 2.65438 2.90206 1.97539 1.89957 2.24951 1.90202 1.84579 1.90860 1.74715 2.13136 1.64267 1.85924 1.79827 2.21387 2.02035 1.80821 1.81420 1.86106 2.09311 2.05226 1.80880 1.97951 1.80637 1.78788 1.64429 2.09582 1.89165 1.89581 1.83611 2.10349 2.04281 1.86832 3.01302 3.11617 3.01440 3.15941 2.53352 2.99192 2.85708 3.23074 3.14852 3.03549 3.29321 3.04370 3.10200 3.04595 -0.64985 1.36892 -2.75326 -1.15924 -2.92163 0.87824 -0.88416 2.93658 1.17419 -0.98159 2.68031 -3.09763 0.56428 1.13034 -1.49094 -0.15058 -0.73816 1.20200 0.78013 -1.21433 -2.07380 -0.13101 -0.06393 1.87887 -1.90864 0.01179 0.10550 2.02592 0.12769 2.16863 -1.68804 1.64815 -0.32553 -0.13174 1.84808 -2.13343 -0.15360 -0.52385 -2.75853 1.16333 1.35344 -0.76512 1.43807 -0.10903 -0.31025 -1.85735 -2.37062 2.36547 2.88501 0.90291 0.60445 -1.37766 1.00294 -1.37033 -2.81289 1.09703 0.79028 -1.27980 -1.11504 0.82719 0.69010 2.63233 0.35767 -2.15641 -1.28951 2.57037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.005585 0.001194 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.162127e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8251021422 31 31 31 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=141 Grimme-D3(BJ) -0.0351246801 0.000000 1.421033 0.000000 1.414455 2.308832 0.000000 1.450241 2.301698 2.309202 0.000000 2.013343 2.627880 3.160510 2.661890 0.000000 3.765852 4.853613 3.063442 3.265168 5.219300 0.000000 3.454025 3.351182 3.192898 3.130905 5.376552 3.605508 0.000000 4.264693 5.091338 3.112105 4.208353 5.993990 1.707061 3.451420 0.000000 2.745274 1.808269 2.847906 3.251026 4.400497 4.960590 2.278391 4.739652 0.000000 3.784780 4.449797 3.101139 3.261748 5.599732 1.615348 2.204367 1.710857 4.013281 0.000000 4.271686 3.305791 4.233897 4.563659 5.921168 5.893831 2.540889 5.438411 1.553989 4.625159 0.000000 2.808051 3.116429 2.941680 1.923078 4.501544 2.958381 1.529761 3.548997 2.904588 2.060439 3.672202 0.000000 5.157138 6.087326 4.011262 5.993262 5.936496 4.748865 6.597991 4.160252 6.475921 5.541497 7.586724 6.557185 0.000000 4.027440 5.179536 3.050127 4.688087 4.732757 3.620623 5.804405 3.553848 5.817244 4.637444 7.083506 5.457548 1.554944 0.000000 2.768778 4.032726 2.872797 1.944869 3.629633 2.056033 4.059228 3.542001 4.816767 2.962115 6.053780 2.802341 5.365373 3.897091 0.000000 3.341893 4.742866 3.007107 3.122747 3.985035 2.180022 4.997528 3.391979 5.576113 3.571536 6.880511 4.025768 4.182701 2.667764 1.528519 0.000000 3.031506 3.175045 1.884644 3.987542 4.714909 4.090269 3.398193 3.263239 2.781873 3.680225 3.720964 3.951275 3.891628 3.654682 4.594906 4.556866 0.000000 3.928697 3.669351 3.014204 4.620195 5.771155 4.694393 2.896094 3.653098 2.466353 3.764006 2.740238 3.987107 5.184114 5.043471 5.433149 5.666442 1.511289 0.000000 4.610322 5.469004 3.237297 5.078576 6.069428 3.085847 4.794657 1.929751 5.338069 3.512240 6.190895 4.968777 2.381737 2.367729 4.444863 3.697681 2.934395 3.790892 0.000000 4.422079 4.912637 3.050956 4.923976 6.186152 3.441845 3.791433 1.934040 4.311836 3.106935 4.894420 4.409044 3.557714 3.565582 4.816139 4.532112 2.071842 2.398310 1.565991 0.000000 4.120080 5.416907 3.957384 4.569241 3.758741 4.557871 6.845178 5.294114 6.666851 5.808547 8.146908 6.002538 3.733819 2.458173 3.680509 2.514559 5.302418 6.734880 4.690342 5.735023 0.000000 2.582102 3.849650 2.577441 3.248653 2.455348 3.977742 5.542454 4.640851 5.147910 4.893537 6.656394 4.761599 3.791974 2.438537 2.931402 2.274266 4.090291 5.475987 4.268015 4.926472 1.568699 0.000000 1.431287 2.394523 2.298227 2.384849 0.960352 4.504691 4.875127 5.146556 4.013236 4.926415 5.565753 4.108064 5.026660 3.836593 3.163804 3.331919 3.881685 5.043126 5.119441 5.275514 3.224337 1.735911 0.000000 4.169521 5.045314 3.305205 3.747907 5.854755 1.013037 3.170969 1.083399 4.781596 1.012682 5.487466 2.937182 4.969383 4.091415 2.935920 3.137653 3.891119 4.207985 2.918825 2.925533 5.394303 4.719696 5.107862 0.000000 3.504005 2.755591 3.317220 3.844062 5.294942 4.996655 1.893577 4.541624 0.976668 3.808787 0.962303 3.003666 6.688651 6.143610 5.212922 5.961441 2.873250 2.055431 5.274911 4.046432 7.257190 5.797485 4.836754 4.622618 0.000000 3.495760 3.714411 3.286171 2.823058 5.334087 2.953615 0.975472 3.164861 3.044989 1.597801 3.482048 0.971014 6.603109 5.657931 3.416158 4.464709 3.878548 3.637839 4.747148 4.002016 6.543592 5.355203 4.845768 2.602380 2.828387 0.000000 4.665493 5.709062 3.491422 5.323155 5.588168 3.815478 5.948524 3.340755 6.082027 4.705947 7.205873 5.810655 0.961172 0.977920 4.533419 3.352125 3.637601 4.905223 1.750580 3.112810 3.392007 3.385825 4.660458 4.079626 6.272006 5.852647 0.000000 3.442566 4.760974 3.190129 2.840060 4.320284 1.599229 4.503276 3.152947 5.420826 2.961309 6.612986 3.420051 4.903228 3.458023 0.970562 0.975955 4.738958 5.636224 3.965524 4.591619 3.462265 3.055654 3.741476 2.604974 5.723478 3.832912 4.011373 0.000000 3.913792 3.923279 2.765168 4.736713 5.663273 4.472762 3.493158 3.323976 3.112903 3.843348 3.655767 4.354533 4.260744 4.267846 5.291715 5.263403 0.969612 0.969219 3.022862 1.761399 6.139493 5.005406 4.842275 4.061706 2.901896 4.069782 4.048519 5.368308 0.000000 4.723137 5.439470 3.358939 5.050816 6.402570 2.941721 4.193218 1.378016 5.012679 2.952381 5.667758 4.572072 3.337592 3.256143 4.554628 4.101861 2.856529 3.328695 0.984894 0.986544 5.453039 4.864983 5.478429 2.461205 4.787217 4.179301 2.727939 4.147427 2.719764 0.000000 3.357225 4.681203 3.037144 3.851243 3.419212 3.759717 5.924246 4.410697 5.804092 4.917196 7.254834 5.160407 3.272536 1.825470 3.034801 1.897456 4.398056 5.804729 3.886007 4.830443 0.962125 0.988633 2.706413 4.542161 6.348904 5.653657 2.796726 2.839855 5.229601 4.590002 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6978,-1.5734,-.3601;-1.9913,-1.5925,-.948;-.0966,-.3175,-.6089;-.893,-1.6852,1.0726;-.166,-3.4736,-.7601;1.0288,.7782,2.0212;-2.4428,1.0352,1.0823;.8204,2.1584,1.0386;-2.9194,-.0426,-.8677;-.4462,1.4303,1.9288;-4.1432,.9128,-.8018;-1.7751,-.1391,1.8003;3.3248,1.1313,-2.1206;2.8935,.1283,-1.0134;.7874,-1.2626,1.9559;2.135,-.9573,1.3024;-.5479,1.1231,-1.7371;-1.7511,2.0188,-1.5524;1.9012,2.2294,-.5585;.4191,2.6848,-.7787;3.3686,-2.2249,-.485;1.8229,-2.0363,-.6751;.1858,-2.585,-.8546;.5389,1.6628,1.9599;-3.1944,.8684,-.6478;-1.9211,.8178,1.8773;3.0497,1.0752,-1.2014;1.5841,-.7207,2.0724;-.8277,2.0451,-1.8458;1.1764,2.7569,-.1505;2.6591,-1.5792,-.412; 0.5177603 0.4548714 0.3731959 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328172012 -1012.99328172 1 1.009878987096e+03 -4.643718997092e+03 1.500056750814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 870000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.24% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.88D+00 2.04D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-02 1.81D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.60D-05 1.16D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.21D-07 2.67D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.30D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.14D-13 3.10D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 5.11D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.688 -1.883 93.211 -0.569 -0.926 86.592 114.113 -1.247 111.635 -0.791 -1.309 104.584 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9536.700S Wed Mar 13 19:29:29 2024 -24.65429 -24.65269 -24.65188 -19.17423 -19.16203 -19.15877 -19.14130 -19.14111 -19.14039 -19.13433 -19.13020 -19.12689 -6.86365 -1.20803 -1.16491 -1.16255 -1.08132 -1.05168 -1.04977 -1.03554 -1.03130 -1.02715 -1.02288 -1.01711 -1.01180 -0.59200 -0.58154 -0.57813 -0.57705 -0.57192 -0.55807 -0.55232 -0.54842 -0.54716 -0.53496 -0.53220 -0.51071 -0.50294 -0.45620 -0.45219 -0.44619 -0.43726 -0.43221 -0.42813 -0.41596 -0.41336 -0.40470 -0.40257 -0.39593 -0.39166 -0.38654 -0.37985 -0.36923 -0.35451 -0.35334 -0.33930 -0.33866 -0.33743 -0.33357 -0.32842 -0.32038 -0.02185 -0.00728 0.00874 0.02444 0.03693 0.05378 0.06652 0.07470 0.07629 0.08382 0.10566 0.11565 0.11795 0.12453 0.12717 0.13208 0.13735 0.13761 0.14338 0.15288 0.15706 0.16535 0.17200 0.17608 0.17848 0.18543 0.19035 0.19241 0.19663 0.20646 0.20836 0.20942 0.21837 0.22124 0.22755 0.22982 0.23635 0.23864 0.24558 0.24772 0.25127 0.26111 0.26555 0.26977 0.27148 0.28399 0.28718 0.29075 0.29595 0.29748 0.30643 0.30954 0.31086 0.31821 0.32505 0.33276 0.34014 0.34837 0.35443 0.37854 0.38673 0.40060 0.40775 0.41374 0.43330 0.44185 0.45358 0.45814 0.47499 0.48035 0.49093 0.49462 0.49720 0.50999 0.51668 0.52476 0.52862 0.53644 0.54432 0.55510 0.56003 0.57994 0.58600 0.59599 0.60116 0.61711 0.62016 0.62860 0.63615 0.64504 0.64852 0.65781 0.66819 0.67670 0.70484 0.75653 0.91852 0.93380 0.95307 0.95800 0.96261 0.96694 0.97689 0.98468 0.99318 1.00005 1.00162 1.01225 1.02308 1.03566 1.03743 1.03784 1.04781 1.04994 1.05665 1.06208 1.06898 1.07613 1.08297 1.09495 1.10530 1.11417 1.11923 1.13001 1.19343 1.20584 1.23592 1.24679 1.25540 1.25692 1.27484 1.28242 1.28617 1.29758 1.30415 1.31406 1.33076 1.33916 1.35078 1.36038 1.37484 1.38190 1.38975 1.40002 1.41316 1.42093 1.42894 1.43884 1.45583 1.45937 1.47927 1.48569 1.49885 1.51466 1.51899 1.52651 1.53696 1.54251 1.55775 1.57316 1.58182 1.60499 1.61017 1.61278 1.64110 1.65006 1.66886 1.68099 1.68737 1.69818 1.71845 1.72714 1.74124 1.74818 1.76205 1.77198 1.78851 1.81038 1.82596 1.84379 1.85490 1.97902 1.99950 2.01534 2.02157 2.04174 2.05378 2.11172 2.13005 2.13937 2.19276 2.19745 2.21447 2.22682 2.25952 2.27684 2.27717 2.29671 2.30623 2.32725 2.34971 2.37302 2.38062 2.39705 2.41273 2.42493 2.47803 2.48822 2.52105 2.56135 2.61760 2.62224 2.64277 2.66535 2.67858 2.69239 2.71172 2.73284 2.74957 2.77130 2.79696 2.80768 2.83359 2.95294 3.05367 3.06840 3.07485 3.10118 3.11394 3.11947 3.12325 3.12452 3.12983 3.13548 3.14564 3.15192 3.15765 3.16351 3.18429 3.22474 3.25448 3.27827 3.28843 3.28965 3.30435 3.32259 3.32675 3.34151 3.35653 3.36785 3.51975 3.54781 3.66012 3.66773 3.69173 3.69585 3.70464 3.72484 3.73350 3.78028 3.79764 3.80208 3.82898 3.84246 3.84695 3.84923 3.86044 3.87394 3.88064 3.89631 3.90094 3.91080 3.91218 3.92666 3.92859 3.94392 3.94648 3.96096 4.08998 4.20301 4.23068 4.35130 4.64376 4.69335 4.96862 4.97499 4.98631 4.99291 5.00472 5.01417 5.04585 5.06339 5.16800 5.30201 5.35846 5.37137 5.38807 5.41181 5.42267 5.44508 5.44758 5.57187 5.61275 5.62463 5.63095 5.64864 5.65942 5.68316 5.68919 5.70011 5.83765 6.32207 6.40485 6.41272 6.48978 6.50438 6.56119 6.57493 6.64031 6.68910 14.55430 49.87496 49.87626 49.88063 49.89464 49.89798 49.91332 49.93577 49.94935 49.95210 66.83699 66.85689 66.87005 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.844377 -0.400463 -0.355765 -0.438511 0.280115 0.443924 0.372385 0.521918 0.304477 0.445213 0.307160 0.282173 0.276212 0.399871 0.276585 0.370710 0.251293 0.334732 0.411233 0.394876 0.307241 0.388201 -0.681442 -0.672744 -0.685180 -0.631383 -0.682426 -0.626172 -0.577149 -0.720345 -0.741114 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.844377 -0.400463 -0.355765 -0.438511 -0.401327 0.738311 -0.073544 0.023174 -0.006343 0.021123 0.008877 0.085764 -0.045673 -0.00000 -1.21832075e-02 -1.26621735e+00 -9.09043437e-01 9.86876515e+01 -1.88285588e+00 9.32112110e+01 -5.69264491e-01 -9.26148822e-01 8.65922842e+01 -4.9898 -2.7670 0.0006 0.0007 0.0014 2.5977 39.4556 46.9514 56.4806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4535 46.9450 56.4784 66.6218 71.0751 76.5083 81.3151 94.7952 103.5314 114.8658 138.4013 144.6944 154.9451 166.3231 173.5144 185.0822 188.6485 195.5576 205.8087 227.9766 244.4298 245.6889 270.9452 278.5657 309.2959 322.9097 337.8433 355.3567 361.9138 380.1080 412.4444 431.3682 444.6352 458.6763 476.7348 485.2201 498.1434 506.1731 516.6539 537.8374 569.9138 617.6948 681.9862 707.4394 714.6435 727.8121 735.3396 744.6348 762.8043 824.3503 857.9014 889.3250 909.7299 931.7582 970.0642 1025.7321 1073.2512 1122.4259 1157.7117 1371.4981 1641.0321 1646.0756 1674.2099 1691.0705 1709.1451 1717.3764 1725.9983 1806.9929 1845.3814 1895.0197 2881.2565 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3 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 9-agua-BF3/ CONF212 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8251021422 31 31 31 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=141 Grimme-D3(BJ) -0.0351246801 0.000000 1.421033 0.000000 1.414455 2.308832 0.000000 1.450241 2.301698 2.309202 0.000000 2.013343 2.627880 3.160510 2.661890 0.000000 3.765852 4.853613 3.063442 3.265168 5.219300 0.000000 3.454025 3.351182 3.192898 3.130905 5.376552 3.605508 0.000000 4.264693 5.091338 3.112105 4.208353 5.993990 1.707061 3.451420 0.000000 2.745274 1.808269 2.847906 3.251026 4.400497 4.960590 2.278391 4.739652 0.000000 3.784780 4.449797 3.101139 3.261748 5.599732 1.615348 2.204367 1.710857 4.013281 0.000000 4.271686 3.305791 4.233897 4.563659 5.921168 5.893831 2.540889 5.438411 1.553989 4.625159 0.000000 2.808051 3.116429 2.941680 1.923078 4.501544 2.958381 1.529761 3.548997 2.904588 2.060439 3.672202 0.000000 5.157138 6.087326 4.011262 5.993262 5.936496 4.748865 6.597991 4.160252 6.475921 5.541497 7.586724 6.557185 0.000000 4.027440 5.179536 3.050127 4.688087 4.732757 3.620623 5.804405 3.553848 5.817244 4.637444 7.083506 5.457548 1.554944 0.000000 2.768778 4.032726 2.872797 1.944869 3.629633 2.056033 4.059228 3.542001 4.816767 2.962115 6.053780 2.802341 5.365373 3.897091 0.000000 3.341893 4.742866 3.007107 3.122747 3.985035 2.180022 4.997528 3.391979 5.576113 3.571536 6.880511 4.025768 4.182701 2.667764 1.528519 0.000000 3.031506 3.175045 1.884644 3.987542 4.714909 4.090269 3.398193 3.263239 2.781873 3.680225 3.720964 3.951275 3.891628 3.654682 4.594906 4.556866 0.000000 3.928697 3.669351 3.014204 4.620195 5.771155 4.694393 2.896094 3.653098 2.466353 3.764006 2.740238 3.987107 5.184114 5.043471 5.433149 5.666442 1.511289 0.000000 4.610322 5.469004 3.237297 5.078576 6.069428 3.085847 4.794657 1.929751 5.338069 3.512240 6.190895 4.968777 2.381737 2.367729 4.444863 3.697681 2.934395 3.790892 0.000000 4.422079 4.912637 3.050956 4.923976 6.186152 3.441845 3.791433 1.934040 4.311836 3.106935 4.894420 4.409044 3.557714 3.565582 4.816139 4.532112 2.071842 2.398310 1.565991 0.000000 4.120080 5.416907 3.957384 4.569241 3.758741 4.557871 6.845178 5.294114 6.666851 5.808547 8.146908 6.002538 3.733819 2.458173 3.680509 2.514559 5.302418 6.734880 4.690342 5.735023 0.000000 2.582102 3.849650 2.577441 3.248653 2.455348 3.977742 5.542454 4.640851 5.147910 4.893537 6.656394 4.761599 3.791974 2.438537 2.931402 2.274266 4.090291 5.475987 4.268015 4.926472 1.568699 0.000000 1.431287 2.394523 2.298227 2.384849 0.960352 4.504691 4.875127 5.146556 4.013236 4.926415 5.565753 4.108064 5.026660 3.836593 3.163804 3.331919 3.881685 5.043126 5.119441 5.275514 3.224337 1.735911 0.000000 4.169521 5.045314 3.305205 3.747907 5.854755 1.013037 3.170969 1.083399 4.781596 1.012682 5.487466 2.937182 4.969383 4.091415 2.935920 3.137653 3.891119 4.207985 2.918825 2.925533 5.394303 4.719696 5.107862 0.000000 3.504005 2.755591 3.317220 3.844062 5.294942 4.996655 1.893577 4.541624 0.976668 3.808787 0.962303 3.003666 6.688651 6.143610 5.212922 5.961441 2.873250 2.055431 5.274911 4.046432 7.257190 5.797485 4.836754 4.622618 0.000000 3.495760 3.714411 3.286171 2.823058 5.334087 2.953615 0.975472 3.164861 3.044989 1.597801 3.482048 0.971014 6.603109 5.657931 3.416158 4.464709 3.878548 3.637839 4.747148 4.002016 6.543592 5.355203 4.845768 2.602380 2.828387 0.000000 4.665493 5.709062 3.491422 5.323155 5.588168 3.815478 5.948524 3.340755 6.082027 4.705947 7.205873 5.810655 0.961172 0.977920 4.533419 3.352125 3.637601 4.905223 1.750580 3.112810 3.392007 3.385825 4.660458 4.079626 6.272006 5.852647 0.000000 3.442566 4.760974 3.190129 2.840060 4.320284 1.599229 4.503276 3.152947 5.420826 2.961309 6.612986 3.420051 4.903228 3.458023 0.970562 0.975955 4.738958 5.636224 3.965524 4.591619 3.462265 3.055654 3.741476 2.604974 5.723478 3.832912 4.011373 0.000000 3.913792 3.923279 2.765168 4.736713 5.663273 4.472762 3.493158 3.323976 3.112903 3.843348 3.655767 4.354533 4.260744 4.267846 5.291715 5.263403 0.969612 0.969219 3.022862 1.761399 6.139493 5.005406 4.842275 4.061706 2.901896 4.069782 4.048519 5.368308 0.000000 4.723137 5.439470 3.358939 5.050816 6.402570 2.941721 4.193218 1.378016 5.012679 2.952381 5.667758 4.572072 3.337592 3.256143 4.554628 4.101861 2.856529 3.328695 0.984894 0.986544 5.453039 4.864983 5.478429 2.461205 4.787217 4.179301 2.727939 4.147427 2.719764 0.000000 3.357225 4.681203 3.037144 3.851243 3.419212 3.759717 5.924246 4.410697 5.804092 4.917196 7.254834 5.160407 3.272536 1.825470 3.034801 1.897456 4.398056 5.804729 3.886007 4.830443 0.962125 0.988633 2.706413 4.542161 6.348904 5.653657 2.796726 2.839855 5.229601 4.590002 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6978,-1.5734,-.3601;-1.9913,-1.5925,-.948;-.0966,-.3175,-.6089;-.893,-1.6852,1.0726;-.166,-3.4736,-.7601;1.0288,.7782,2.0212;-2.4428,1.0352,1.0823;.8204,2.1584,1.0386;-2.9194,-.0426,-.8677;-.4462,1.4303,1.9288;-4.1432,.9128,-.8018;-1.7751,-.1391,1.8003;3.3248,1.1313,-2.1206;2.8935,.1283,-1.0134;.7874,-1.2626,1.9559;2.135,-.9573,1.3024;-.5479,1.1231,-1.7371;-1.7511,2.0188,-1.5524;1.9012,2.2294,-.5585;.4191,2.6848,-.7787;3.3686,-2.2249,-.485;1.8229,-2.0363,-.6751;.1858,-2.585,-.8546;.5389,1.6628,1.9599;-3.1944,.8684,-.6478;-1.9211,.8178,1.8773;3.0497,1.0752,-1.2014;1.5841,-.7207,2.0724;-.8277,2.0451,-1.8458;1.1764,2.7569,-.1505;2.6591,-1.5792,-.412; 0.5177603 0.4548714 0.3731959 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328172012 -1012.99328172 1 1.009878991479e+03 -4.643718998432e+03 1.500056747771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT89.400S Wed Mar 13 19:29:41 2024 -24.65429 -24.65269 -24.65188 -19.17423 -19.16203 -19.15877 -19.14130 -19.14111 -19.14039 -19.13433 -19.13020 -19.12689 -6.86365 -1.20803 -1.16491 -1.16255 -1.08132 -1.05168 -1.04977 -1.03554 -1.03130 -1.02715 -1.02288 -1.01711 -1.01180 -0.59200 -0.58154 -0.57813 -0.57705 -0.57192 -0.55807 -0.55232 -0.54842 -0.54716 -0.53496 -0.53220 -0.51071 -0.50294 -0.45620 -0.45219 -0.44619 -0.43726 -0.43221 -0.42813 -0.41596 -0.41336 -0.40470 -0.40257 -0.39593 -0.39166 -0.38654 -0.37985 -0.36923 -0.35451 -0.35334 -0.33930 -0.33866 -0.33743 -0.33357 -0.32842 -0.32038 -0.02185 -0.00728 0.00874 0.02444 0.03693 0.05378 0.06652 0.07470 0.07629 0.08382 0.10566 0.11565 0.11795 0.12453 0.12717 0.13208 0.13735 0.13761 0.14338 0.15288 0.15706 0.16535 0.17200 0.17608 0.17848 0.18543 0.19035 0.19241 0.19663 0.20646 0.20836 0.20942 0.21837 0.22124 0.22755 0.22982 0.23635 0.23864 0.24558 0.24772 0.25127 0.26111 0.26555 0.26977 0.27148 0.28399 0.28718 0.29075 0.29595 0.29748 0.30643 0.30954 0.31086 0.31821 0.32505 0.33276 0.34014 0.34837 0.35443 0.37854 0.38673 0.40060 0.40775 0.41374 0.43330 0.44185 0.45358 0.45814 0.47499 0.48035 0.49093 0.49462 0.49720 0.50999 0.51668 0.52476 0.52862 0.53644 0.54432 0.55510 0.56003 0.57994 0.58600 0.59599 0.60116 0.61711 0.62016 0.62860 0.63615 0.64504 0.64852 0.65781 0.66819 0.67670 0.70484 0.75653 0.91852 0.93380 0.95307 0.95800 0.96261 0.96694 0.97689 0.98468 0.99318 1.00005 1.00162 1.01225 1.02308 1.03566 1.03743 1.03784 1.04781 1.04994 1.05665 1.06208 1.06898 1.07613 1.08297 1.09495 1.10530 1.11417 1.11923 1.13001 1.19343 1.20584 1.23592 1.24679 1.25540 1.25692 1.27484 1.28242 1.28617 1.29758 1.30415 1.31406 1.33076 1.33916 1.35078 1.36038 1.37484 1.38190 1.38975 1.40002 1.41316 1.42093 1.42894 1.43884 1.45583 1.45937 1.47927 1.48569 1.49885 1.51466 1.51899 1.52651 1.53696 1.54251 1.55775 1.57316 1.58182 1.60499 1.61017 1.61278 1.64110 1.65006 1.66886 1.68099 1.68737 1.69818 1.71845 1.72714 1.74124 1.74818 1.76205 1.77198 1.78851 1.81038 1.82596 1.84379 1.85490 1.97902 1.99950 2.01534 2.02157 2.04174 2.05378 2.11172 2.13005 2.13937 2.19276 2.19745 2.21447 2.22682 2.25952 2.27684 2.27717 2.29671 2.30623 2.32725 2.34971 2.37302 2.38062 2.39705 2.41273 2.42493 2.47803 2.48822 2.52105 2.56135 2.61760 2.62224 2.64277 2.66535 2.67858 2.69239 2.71172 2.73284 2.74957 2.77130 2.79696 2.80768 2.83359 2.95294 3.05367 3.06840 3.07485 3.10118 3.11394 3.11947 3.12325 3.12452 3.12983 3.13548 3.14564 3.15192 3.15765 3.16351 3.18429 3.22474 3.25448 3.27827 3.28843 3.28965 3.30435 3.32259 3.32675 3.34151 3.35653 3.36785 3.51975 3.54781 3.66012 3.66773 3.69173 3.69585 3.70464 3.72484 3.73350 3.78028 3.79764 3.80208 3.82898 3.84246 3.84695 3.84923 3.86044 3.87394 3.88064 3.89631 3.90094 3.91080 3.91218 3.92666 3.92859 3.94392 3.94648 3.96096 4.08998 4.20301 4.23068 4.35130 4.64376 4.69335 4.96862 4.97499 4.98631 4.99291 5.00472 5.01417 5.04585 5.06339 5.16800 5.30201 5.35846 5.37137 5.38807 5.41181 5.42267 5.44508 5.44758 5.57187 5.61275 5.62463 5.63095 5.64864 5.65942 5.68316 5.68919 5.70011 5.83765 6.32207 6.40485 6.41272 6.48978 6.50438 6.56119 6.57493 6.64031 6.68910 14.55430 49.87496 49.87626 49.88063 49.89464 49.89798 49.91332 49.93577 49.94935 49.95210 66.83699 66.85689 66.87005 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.844377 -0.400463 -0.355765 -0.438511 0.280115 0.443924 0.372384 0.521918 0.304476 0.445213 0.307160 0.282172 0.276212 0.399871 0.276585 0.370710 0.251294 0.334732 0.411233 0.394876 0.307241 0.388201 -0.681442 -0.672745 -0.685180 -0.631382 -0.682426 -0.626172 -0.577149 -0.720345 -0.741115 -0.00000 -0.0310 -3.2184 -2.3106 3.9620 -62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237 15.1359 -3.2790 -11.8569 -11.5082 -4.8833 -0.1237 -40.2369 -75.3812 -23.3480 5.8051 -11.2880 -47.4995 15.1881 -7.0225 -4.4729 3.3121 -1263.5420 -1314.9815 -948.4704 -168.0567 -1.2731 -83.6931 34.5305 -65.0892 -14.6374 -464.2207 -401.5030 -423.0505 -26.4262 -21.2390 39.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-209 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF212 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932817 RMSD=3.708e-09 Dipole=1.2588081,-0.9182634,-0.0448331 Quadrupole=8.2331464,-3.1013656,-5.1317809,9.2938328,7.1441207,1.5024042 PG=C01 [X(B1F3H18O9)] 0 0.7274654698 -1.5048217537 0.431581736 0 0.3246413499 -2.6461672619 -0.3129966424 0 0.4597297478 -0.3413329401 -0.3268995088 0 -0.1179512164 -1.4597210833 1.6090517915 0 2.3937592886 -2.2703433516 1.2628404102 0 -1.0192865255 1.674213909 1.4436254547 0 -2.6416950324 -1.0905419992 -0.2067090354 0 -1.4162886949 2.1355397172 -0.1512486748 0 -1.1808427961 -2.4575718388 -1.2967570819 0 -2.2048405236 0.8737657488 0.6932292952 0 -2.4921957794 -2.8530463266 -2.0308101431 0 -1.9564630809 -1.1175039831 1.1607338532 0 2.40107855 2.9288874119 -1.6024568915 0 2.1354419986 2.206133389 -0.2515625755 0 0.1003706454 0.2777280792 2.4552915034 0 1.0563253606 1.3998578117 2.0511298224 0 -0.0315643162 -0.0634250448 -2.1250324628 0 -1.3617135475 -0.4555675384 -2.7257990497 0 0.0538251973 2.7355193659 -1.2479377055 0 -0.9467091869 1.7908280087 -1.9954775612 0 3.5217342233 1.3023082973 1.5661030106 0 2.6276843585 0.1568306389 0.975025854 0 2.1165555494 -1.4901737212 0.7762516193 0 -1.7958396738 1.7935195322 0.8041136646 0 -2.0069377201 -2.1012139334 -1.6768318386 0 -2.6561264295 -0.6587706883 0.6678826545 0 1.7632418256 2.8486757033 -0.8879070999 0 0.1682301044 1.2454472857 2.4252049995 0 -0.6834733872 0.2348416548 -2.7778715026 0 -0.9059723875 2.5471223743 -1.3633152025 0 2.6870626286 1.1332035367 1.1184293071 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7275,-1.5048,.4316;.3246,-2.6462,-.313;.4597,-.3413,-.3269;-.118,-1.4597,1.6091;2.3938,-2.2703,1.2628;-1.0193,1.6742,1.4436;-2.6417,-1.0905,-.2067;-1.4163,2.1355,-.1512;-1.1808,-2.4576,-1.2968;-2.2048,.8738,.6932;-2.4922,-2.853,-2.0308;-1.9565,-1.1175,1.1607;2.4011,2.9289,-1.6025;2.1354,2.2061,-.2516;.1004,.2777,2.4553;1.0563,1.3999,2.0511;-.0316,-.0634,-2.125;-1.3617,-.4556,-2.7258;.0538,2.7355,-1.2479;-.9467,1.7908,-1.9955;3.5217,1.3023,1.5661;2.6277,.1568,.975;2.1166,-1.4902,.7763;-1.7958,1.7935,.8041;-2.0069,-2.1012,-1.6768;-2.6561,-.6588,.6679;1.7632,2.8487,-.8879;.1682,1.2454,2.4252;-.6835,.2348,-2.7779;-.906,2.5471,-1.3633;2.6871,1.1332,1.1184; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF212 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8251021422 31 31 31 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=141 Grimme-D3(BJ) -0.0351246801 0.000000 1.421033 0.000000 1.414455 2.308832 0.000000 1.450241 2.301698 2.309202 0.000000 2.013343 2.627880 3.160510 2.661890 0.000000 3.765852 4.853613 3.063442 3.265168 5.219300 0.000000 3.454025 3.351182 3.192898 3.130905 5.376552 3.605508 0.000000 4.264693 5.091338 3.112105 4.208353 5.993990 1.707061 3.451420 0.000000 2.745274 1.808269 2.847906 3.251026 4.400497 4.960590 2.278391 4.739652 0.000000 3.784780 4.449797 3.101139 3.261748 5.599732 1.615348 2.204367 1.710857 4.013281 0.000000 4.271686 3.305791 4.233897 4.563659 5.921168 5.893831 2.540889 5.438411 1.553989 4.625159 0.000000 2.808051 3.116429 2.941680 1.923078 4.501544 2.958381 1.529761 3.548997 2.904588 2.060439 3.672202 0.000000 5.157138 6.087326 4.011262 5.993262 5.936496 4.748865 6.597991 4.160252 6.475921 5.541497 7.586724 6.557185 0.000000 4.027440 5.179536 3.050127 4.688087 4.732757 3.620623 5.804405 3.553848 5.817244 4.637444 7.083506 5.457548 1.554944 0.000000 2.768778 4.032726 2.872797 1.944869 3.629633 2.056033 4.059228 3.542001 4.816767 2.962115 6.053780 2.802341 5.365373 3.897091 0.000000 3.341893 4.742866 3.007107 3.122747 3.985035 2.180022 4.997528 3.391979 5.576113 3.571536 6.880511 4.025768 4.182701 2.667764 1.528519 0.000000 3.031506 3.175045 1.884644 3.987542 4.714909 4.090269 3.398193 3.263239 2.781873 3.680225 3.720964 3.951275 3.891628 3.654682 4.594906 4.556866 0.000000 3.928697 3.669351 3.014204 4.620195 5.771155 4.694393 2.896094 3.653098 2.466353 3.764006 2.740238 3.987107 5.184114 5.043471 5.433149 5.666442 1.511289 0.000000 4.610322 5.469004 3.237297 5.078576 6.069428 3.085847 4.794657 1.929751 5.338069 3.512240 6.190895 4.968777 2.381737 2.367729 4.444863 3.697681 2.934395 3.790892 0.000000 4.422079 4.912637 3.050956 4.923976 6.186152 3.441845 3.791433 1.934040 4.311836 3.106935 4.894420 4.409044 3.557714 3.565582 4.816139 4.532112 2.071842 2.398310 1.565991 0.000000 4.120080 5.416907 3.957384 4.569241 3.758741 4.557871 6.845178 5.294114 6.666851 5.808547 8.146908 6.002538 3.733819 2.458173 3.680509 2.514559 5.302418 6.734880 4.690342 5.735023 0.000000 2.582102 3.849650 2.577441 3.248653 2.455348 3.977742 5.542454 4.640851 5.147910 4.893537 6.656394 4.761599 3.791974 2.438537 2.931402 2.274266 4.090291 5.475987 4.268015 4.926472 1.568699 0.000000 1.431287 2.394523 2.298227 2.384849 0.960352 4.504691 4.875127 5.146556 4.013236 4.926415 5.565753 4.108064 5.026660 3.836593 3.163804 3.331919 3.881685 5.043126 5.119441 5.275514 3.224337 1.735911 0.000000 4.169521 5.045314 3.305205 3.747907 5.854755 1.013037 3.170969 1.083399 4.781596 1.012682 5.487466 2.937182 4.969383 4.091415 2.935920 3.137653 3.891119 4.207985 2.918825 2.925533 5.394303 4.719696 5.107862 0.000000 3.504005 2.755591 3.317220 3.844062 5.294942 4.996655 1.893577 4.541624 0.976668 3.808787 0.962303 3.003666 6.688651 6.143610 5.212922 5.961441 2.873250 2.055431 5.274911 4.046432 7.257190 5.797485 4.836754 4.622618 0.000000 3.495760 3.714411 3.286171 2.823058 5.334087 2.953615 0.975472 3.164861 3.044989 1.597801 3.482048 0.971014 6.603109 5.657931 3.416158 4.464709 3.878548 3.637839 4.747148 4.002016 6.543592 5.355203 4.845768 2.602380 2.828387 0.000000 4.665493 5.709062 3.491422 5.323155 5.588168 3.815478 5.948524 3.340755 6.082027 4.705947 7.205873 5.810655 0.961172 0.977920 4.533419 3.352125 3.637601 4.905223 1.750580 3.112810 3.392007 3.385825 4.660458 4.079626 6.272006 5.852647 0.000000 3.442566 4.760974 3.190129 2.840060 4.320284 1.599229 4.503276 3.152947 5.420826 2.961309 6.612986 3.420051 4.903228 3.458023 0.970562 0.975955 4.738958 5.636224 3.965524 4.591619 3.462265 3.055654 3.741476 2.604974 5.723478 3.832912 4.011373 0.000000 3.913792 3.923279 2.765168 4.736713 5.663273 4.472762 3.493158 3.323976 3.112903 3.843348 3.655767 4.354533 4.260744 4.267846 5.291715 5.263403 0.969612 0.969219 3.022862 1.761399 6.139493 5.005406 4.842275 4.061706 2.901896 4.069782 4.048519 5.368308 0.000000 4.723137 5.439470 3.358939 5.050816 6.402570 2.941721 4.193218 1.378016 5.012679 2.952381 5.667758 4.572072 3.337592 3.256143 4.554628 4.101861 2.856529 3.328695 0.984894 0.986544 5.453039 4.864983 5.478429 2.461205 4.787217 4.179301 2.727939 4.147427 2.719764 0.000000 3.357225 4.681203 3.037144 3.851243 3.419212 3.759717 5.924246 4.410697 5.804092 4.917196 7.254834 5.160407 3.272536 1.825470 3.034801 1.897456 4.398056 5.804729 3.886007 4.830443 0.962125 0.988633 2.706413 4.542161 6.348904 5.653657 2.796726 2.839855 5.229601 4.590002 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6978,-1.5734,-.3601;-1.9913,-1.5925,-.948;-.0966,-.3175,-.6089;-.893,-1.6852,1.0726;-.166,-3.4736,-.7601;1.0288,.7782,2.0212;-2.4428,1.0352,1.0823;.8204,2.1584,1.0386;-2.9194,-.0426,-.8677;-.4462,1.4303,1.9288;-4.1432,.9128,-.8018;-1.7751,-.1391,1.8003;3.3248,1.1313,-2.1206;2.8935,.1283,-1.0134;.7874,-1.2626,1.9559;2.135,-.9573,1.3024;-.5479,1.1231,-1.7371;-1.7511,2.0188,-1.5524;1.9012,2.2294,-.5585;.4191,2.6848,-.7787;3.3686,-2.2249,-.485;1.8229,-2.0363,-.6751;.1858,-2.585,-.8546;.5389,1.6628,1.9599;-3.1944,.8684,-.6478;-1.9211,.8178,1.8773;3.0497,1.0752,-1.2014;1.5841,-.7207,2.0724;-.8277,2.0451,-1.8458;1.1764,2.7569,-.1505;2.6591,-1.5792,-.412; 0.5177603 0.4548714 0.3731959 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= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99328172012 -1012.99328172 1 1.009878991479e+03 -4.643718998432e+03 1.500056747771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT5073.800S Wed Mar 13 19:41:46 2024 -24.65429 -24.65269 -24.65188 -19.17423 -19.16203 -19.15877 -19.14130 -19.14111 -19.14039 -19.13433 -19.13020 -19.12689 -6.86365 -1.20803 -1.16491 -1.16255 -1.08132 -1.05168 -1.04977 -1.03554 -1.03130 -1.02715 -1.02288 -1.01711 -1.01180 -0.59200 -0.58154 -0.57813 -0.57705 -0.57192 -0.55807 -0.55232 -0.54842 -0.54716 -0.53496 -0.53220 -0.51071 -0.50294 -0.45620 -0.45219 -0.44619 -0.43726 -0.43221 -0.42813 -0.41596 -0.41336 -0.40470 -0.40257 -0.39593 -0.39166 -0.38654 -0.37985 -0.36923 -0.35451 -0.35334 -0.33930 -0.33866 -0.33743 -0.33357 -0.32842 -0.32038 -0.02185 -0.00728 0.00874 0.02444 0.03693 0.05378 0.06652 0.07470 0.07629 0.08382 0.10566 0.11565 0.11795 0.12453 0.12717 0.13208 0.13735 0.13761 0.14338 0.15288 0.15706 0.16535 0.17200 0.17608 0.17848 0.18543 0.19035 0.19241 0.19663 0.20646 0.20836 0.20942 0.21837 0.22124 0.22755 0.22982 0.23635 0.23864 0.24558 0.24772 0.25127 0.26111 0.26555 0.26977 0.27148 0.28399 0.28718 0.29075 0.29595 0.29748 0.30643 0.30954 0.31086 0.31821 0.32505 0.33276 0.34014 0.34837 0.35443 0.37854 0.38673 0.40060 0.40775 0.41374 0.43330 0.44185 0.45358 0.45814 0.47499 0.48035 0.49093 0.49462 0.49720 0.50999 0.51668 0.52476 0.52862 0.53644 0.54432 0.55510 0.56003 0.57994 0.58600 0.59599 0.60116 0.61711 0.62016 0.62860 0.63615 0.64504 0.64852 0.65781 0.66819 0.67670 0.70484 0.75653 0.91852 0.93380 0.95307 0.95800 0.96261 0.96694 0.97689 0.98468 0.99318 1.00005 1.00162 1.01225 1.02308 1.03566 1.03743 1.03784 1.04781 1.04994 1.05665 1.06208 1.06898 1.07613 1.08297 1.09495 1.10530 1.11417 1.11923 1.13001 1.19343 1.20584 1.23592 1.24679 1.25540 1.25692 1.27484 1.28242 1.28617 1.29758 1.30415 1.31406 1.33076 1.33916 1.35078 1.36038 1.37484 1.38190 1.38975 1.40002 1.41316 1.42093 1.42894 1.43884 1.45583 1.45937 1.47927 1.48569 1.49885 1.51466 1.51899 1.52651 1.53696 1.54251 1.55775 1.57316 1.58182 1.60499 1.61017 1.61278 1.64110 1.65006 1.66886 1.68099 1.68737 1.69818 1.71845 1.72714 1.74124 1.74818 1.76205 1.77198 1.78851 1.81038 1.82596 1.84379 1.85490 1.97902 1.99950 2.01534 2.02157 2.04174 2.05378 2.11172 2.13005 2.13937 2.19276 2.19745 2.21447 2.22682 2.25952 2.27684 2.27717 2.29671 2.30623 2.32725 2.34971 2.37302 2.38062 2.39705 2.41273 2.42493 2.47803 2.48822 2.52105 2.56135 2.61760 2.62224 2.64277 2.66535 2.67858 2.69239 2.71172 2.73284 2.74957 2.77130 2.79696 2.80768 2.83359 2.95294 3.05367 3.06840 3.07485 3.10118 3.11394 3.11947 3.12325 3.12452 3.12983 3.13548 3.14564 3.15192 3.15765 3.16351 3.18429 3.22474 3.25448 3.27827 3.28843 3.28965 3.30435 3.32259 3.32675 3.34151 3.35653 3.36785 3.51975 3.54781 3.66012 3.66773 3.69173 3.69585 3.70464 3.72484 3.73350 3.78028 3.79764 3.80208 3.82898 3.84246 3.84695 3.84923 3.86044 3.87394 3.88064 3.89631 3.90094 3.91080 3.91218 3.92666 3.92859 3.94392 3.94648 3.96096 4.08998 4.20301 4.23068 4.35130 4.64376 4.69335 4.96862 4.97499 4.98631 4.99291 5.00472 5.01417 5.04585 5.06339 5.16800 5.30201 5.35846 5.37137 5.38807 5.41181 5.42267 5.44508 5.44758 5.57187 5.61275 5.62463 5.63095 5.64864 5.65942 5.68316 5.68919 5.70011 5.83765 6.32207 6.40485 6.41272 6.48978 6.50438 6.56119 6.57493 6.64031 6.68910 14.55430 49.87496 49.87626 49.88063 49.89464 49.89798 49.91332 49.93577 49.94935 49.95210 66.83699 66.85689 66.87005 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.844377 -0.400463 -0.355765 -0.438511 0.280115 0.443924 0.372384 0.521918 0.304476 0.445213 0.307160 0.282172 0.276212 0.399871 0.276585 0.370710 0.251294 0.334732 0.411233 0.394876 0.307241 0.388201 -0.681442 -0.672745 -0.685180 -0.631382 -0.682426 -0.626172 -0.577149 -0.720345 -0.741115 -0.00000 -0.0310 -3.2184 -2.3106 3.9620 -62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237 15.1359 -3.2790 -11.8569 -11.5082 -4.8833 -0.1237 -40.2369 -75.3812 -23.3480 5.8051 -11.2880 -47.4995 15.1881 -7.0225 -4.4729 3.3121 -1263.5420 -1314.9815 -948.4704 -168.0567 -1.2731 -83.6931 34.5305 -65.0892 -14.6374 -464.2207 -401.5030 -423.0505 -26.4262 -21.2390 39.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-209 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF212 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932817 RMSD=3.708e-09 Dipole=1.2588081,-0.9182634,-0.0448331 Quadrupole=8.2331464,-3.1013656,-5.1317809,9.2938328,7.1441207,1.5024042 PG=C01 [X(B1F3H18O9)] 0 0.7274654698 -1.5048217537 0.431581736 0 0.3246413499 -2.6461672619 -0.3129966424 0 0.4597297478 -0.3413329401 -0.3268995088 0 -0.1179512164 -1.4597210833 1.6090517915 0 2.3937592886 -2.2703433516 1.2628404102 0 -1.0192865255 1.674213909 1.4436254547 0 -2.6416950324 -1.0905419992 -0.2067090354 0 -1.4162886949 2.1355397172 -0.1512486748 0 -1.1808427961 -2.4575718388 -1.2967570819 0 -2.2048405236 0.8737657488 0.6932292952 0 -2.4921957794 -2.8530463266 -2.0308101431 0 -1.9564630809 -1.1175039831 1.1607338532 0 2.40107855 2.9288874119 -1.6024568915 0 2.1354419986 2.206133389 -0.2515625755 0 0.1003706454 0.2777280792 2.4552915034 0 1.0563253606 1.3998578117 2.0511298224 0 -0.0315643162 -0.0634250448 -2.1250324628 0 -1.3617135475 -0.4555675384 -2.7257990497 0 0.0538251973 2.7355193659 -1.2479377055 0 -0.9467091869 1.7908280087 -1.9954775612 0 3.5217342233 1.3023082973 1.5661030106 0 2.6276843585 0.1568306389 0.975025854 0 2.1165555494 -1.4901737212 0.7762516193 0 -1.7958396738 1.7935195322 0.8041136646 0 -2.0069377201 -2.1012139334 -1.6768318386 0 -2.6561264295 -0.6587706883 0.6678826545 0 1.7632418256 2.8486757033 -0.8879070999 0 0.1682301044 1.2454472857 2.4252049995 0 -0.6834733872 0.2348416548 -2.7778715026 0 -0.9059723875 2.5471223743 -1.3633152025 0 2.6870626286 1.1332035367 1.1184293071 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7275,-1.5048,.4316;.3246,-2.6462,-.313;.4597,-.3413,-.3269;-.118,-1.4597,1.6091;2.3938,-2.2703,1.2628;-1.0193,1.6742,1.4436;-2.6417,-1.0905,-.2067;-1.4163,2.1355,-.1512;-1.1808,-2.4576,-1.2968;-2.2048,.8738,.6932;-2.4922,-2.853,-2.0308;-1.9565,-1.1175,1.1607;2.4011,2.9289,-1.6025;2.1354,2.2061,-.2516;.1004,.2777,2.4553;1.0563,1.3999,2.0511;-.0316,-.0634,-2.125;-1.3617,-.4556,-2.7258;.0538,2.7355,-1.2479;-.9467,1.7908,-1.9955;3.5217,1.3023,1.5661;2.6277,.1568,.975;2.1166,-1.4902,.7763;-1.7958,1.7935,.8041;-2.0069,-2.1012,-1.6768;-2.6561,-.6588,.6679;1.7632,2.8487,-.8879;.1682,1.2454,2.4252;-.6835,.2348,-2.7779;-.906,2.5471,-1.3633;2.6871,1.1332,1.1184; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=41/1,2,3 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 9-agua-BF3/ CONF212 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.8251021422 31 31 31 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=141 Grimme-D3(BJ) -0.0351246801 0.000000 1.421033 0.000000 1.414455 2.308832 0.000000 1.450241 2.301698 2.309202 0.000000 2.013343 2.627880 3.160510 2.661890 0.000000 3.765852 4.853613 3.063442 3.265168 5.219300 0.000000 3.454025 3.351182 3.192898 3.130905 5.376552 3.605508 0.000000 4.264693 5.091338 3.112105 4.208353 5.993990 1.707061 3.451420 0.000000 2.745274 1.808269 2.847906 3.251026 4.400497 4.960590 2.278391 4.739652 0.000000 3.784780 4.449797 3.101139 3.261748 5.599732 1.615348 2.204367 1.710857 4.013281 0.000000 4.271686 3.305791 4.233897 4.563659 5.921168 5.893831 2.540889 5.438411 1.553989 4.625159 0.000000 2.808051 3.116429 2.941680 1.923078 4.501544 2.958381 1.529761 3.548997 2.904588 2.060439 3.672202 0.000000 5.157138 6.087326 4.011262 5.993262 5.936496 4.748865 6.597991 4.160252 6.475921 5.541497 7.586724 6.557185 0.000000 4.027440 5.179536 3.050127 4.688087 4.732757 3.620623 5.804405 3.553848 5.817244 4.637444 7.083506 5.457548 1.554944 0.000000 2.768778 4.032726 2.872797 1.944869 3.629633 2.056033 4.059228 3.542001 4.816767 2.962115 6.053780 2.802341 5.365373 3.897091 0.000000 3.341893 4.742866 3.007107 3.122747 3.985035 2.180022 4.997528 3.391979 5.576113 3.571536 6.880511 4.025768 4.182701 2.667764 1.528519 0.000000 3.031506 3.175045 1.884644 3.987542 4.714909 4.090269 3.398193 3.263239 2.781873 3.680225 3.720964 3.951275 3.891628 3.654682 4.594906 4.556866 0.000000 3.928697 3.669351 3.014204 4.620195 5.771155 4.694393 2.896094 3.653098 2.466353 3.764006 2.740238 3.987107 5.184114 5.043471 5.433149 5.666442 1.511289 0.000000 4.610322 5.469004 3.237297 5.078576 6.069428 3.085847 4.794657 1.929751 5.338069 3.512240 6.190895 4.968777 2.381737 2.367729 4.444863 3.697681 2.934395 3.790892 0.000000 4.422079 4.912637 3.050956 4.923976 6.186152 3.441845 3.791433 1.934040 4.311836 3.106935 4.894420 4.409044 3.557714 3.565582 4.816139 4.532112 2.071842 2.398310 1.565991 0.000000 4.120080 5.416907 3.957384 4.569241 3.758741 4.557871 6.845178 5.294114 6.666851 5.808547 8.146908 6.002538 3.733819 2.458173 3.680509 2.514559 5.302418 6.734880 4.690342 5.735023 0.000000 2.582102 3.849650 2.577441 3.248653 2.455348 3.977742 5.542454 4.640851 5.147910 4.893537 6.656394 4.761599 3.791974 2.438537 2.931402 2.274266 4.090291 5.475987 4.268015 4.926472 1.568699 0.000000 1.431287 2.394523 2.298227 2.384849 0.960352 4.504691 4.875127 5.146556 4.013236 4.926415 5.565753 4.108064 5.026660 3.836593 3.163804 3.331919 3.881685 5.043126 5.119441 5.275514 3.224337 1.735911 0.000000 4.169521 5.045314 3.305205 3.747907 5.854755 1.013037 3.170969 1.083399 4.781596 1.012682 5.487466 2.937182 4.969383 4.091415 2.935920 3.137653 3.891119 4.207985 2.918825 2.925533 5.394303 4.719696 5.107862 0.000000 3.504005 2.755591 3.317220 3.844062 5.294942 4.996655 1.893577 4.541624 0.976668 3.808787 0.962303 3.003666 6.688651 6.143610 5.212922 5.961441 2.873250 2.055431 5.274911 4.046432 7.257190 5.797485 4.836754 4.622618 0.000000 3.495760 3.714411 3.286171 2.823058 5.334087 2.953615 0.975472 3.164861 3.044989 1.597801 3.482048 0.971014 6.603109 5.657931 3.416158 4.464709 3.878548 3.637839 4.747148 4.002016 6.543592 5.355203 4.845768 2.602380 2.828387 0.000000 4.665493 5.709062 3.491422 5.323155 5.588168 3.815478 5.948524 3.340755 6.082027 4.705947 7.205873 5.810655 0.961172 0.977920 4.533419 3.352125 3.637601 4.905223 1.750580 3.112810 3.392007 3.385825 4.660458 4.079626 6.272006 5.852647 0.000000 3.442566 4.760974 3.190129 2.840060 4.320284 1.599229 4.503276 3.152947 5.420826 2.961309 6.612986 3.420051 4.903228 3.458023 0.970562 0.975955 4.738958 5.636224 3.965524 4.591619 3.462265 3.055654 3.741476 2.604974 5.723478 3.832912 4.011373 0.000000 3.913792 3.923279 2.765168 4.736713 5.663273 4.472762 3.493158 3.323976 3.112903 3.843348 3.655767 4.354533 4.260744 4.267846 5.291715 5.263403 0.969612 0.969219 3.022862 1.761399 6.139493 5.005406 4.842275 4.061706 2.901896 4.069782 4.048519 5.368308 0.000000 4.723137 5.439470 3.358939 5.050816 6.402570 2.941721 4.193218 1.378016 5.012679 2.952381 5.667758 4.572072 3.337592 3.256143 4.554628 4.101861 2.856529 3.328695 0.984894 0.986544 5.453039 4.864983 5.478429 2.461205 4.787217 4.179301 2.727939 4.147427 2.719764 0.000000 3.357225 4.681203 3.037144 3.851243 3.419212 3.759717 5.924246 4.410697 5.804092 4.917196 7.254834 5.160407 3.272536 1.825470 3.034801 1.897456 4.398056 5.804729 3.886007 4.830443 0.962125 0.988633 2.706413 4.542161 6.348904 5.653657 2.796726 2.839855 5.229601 4.590002 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6978,-1.5734,-.3601;-1.9913,-1.5925,-.948;-.0966,-.3175,-.6089;-.893,-1.6852,1.0726;-.166,-3.4736,-.7601;1.0288,.7782,2.0212;-2.4428,1.0352,1.0823;.8204,2.1584,1.0386;-2.9194,-.0426,-.8677;-.4462,1.4303,1.9288;-4.1432,.9128,-.8018;-1.7751,-.1391,1.8003;3.3248,1.1313,-2.1206;2.8935,.1283,-1.0134;.7874,-1.2626,1.9559;2.135,-.9573,1.3024;-.5479,1.1231,-1.7371;-1.7511,2.0188,-1.5524;1.9012,2.2294,-.5585;.4191,2.6848,-.7787;3.3686,-2.2249,-.485;1.8229,-2.0363,-.6751;.1858,-2.585,-.8546;.5389,1.6628,1.9599;-3.1944,.8684,-.6478;-1.9211,.8178,1.8773;3.0497,1.0752,-1.2014;1.5841,-.7207,2.0724;-.8277,2.0451,-1.8458;1.1764,2.7569,-.1505;2.6591,-1.5792,-.412; 0.5177603 0.4548714 0.3731959 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= 669 RedAO= T EigKep= 3.13D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00052461299 -1013.04262723325 -0.042102620261 -1013.04285262051 -0.000225387264 -1013.04316871108 -0.000316090572 -1013.04318406371 -0.000015352624 -1013.04318529125 -0.000001227541 -1013.04318537479 -0.000000083539 -1013.04318538907 -0.000000014283 -1013.04318538925 -0.000000000182 -1013.04318539 9 1.009729555582e+03 -4.643998561547e+03 1.500435843114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT2877.400S Wed Mar 13 19:47:48 2024 -24.65018 -24.64854 -24.64679 -19.17340 -19.15888 -19.15637 -19.14030 -19.13974 -19.13969 -19.13422 -19.12632 -19.12586 -6.85121 -1.20170 -1.15913 -1.15743 -1.07941 -1.04768 -1.04656 -1.03370 -1.02862 -1.02465 -1.02065 -1.01235 -1.00964 -0.58640 -0.57961 -0.57620 -0.57312 -0.56799 -0.55591 -0.54959 -0.54616 -0.54510 -0.53139 -0.52823 -0.50563 -0.49764 -0.45373 -0.45095 -0.44452 -0.43489 -0.42959 -0.42551 -0.41458 -0.41126 -0.40362 -0.40113 -0.39257 -0.39025 -0.38568 -0.37669 -0.36603 -0.35280 -0.35121 -0.33929 -0.33808 -0.33690 -0.33371 -0.32590 -0.32023 -0.02165 -0.00607 0.00887 0.02420 0.03613 0.05311 0.06649 0.07359 0.07489 0.08302 0.10464 0.11431 0.11778 0.12341 0.12579 0.13029 0.13532 0.13585 0.14179 0.15142 0.15550 0.16158 0.16894 0.17294 0.17416 0.18215 0.18596 0.18731 0.19386 0.20386 0.20538 0.20650 0.21467 0.21630 0.22522 0.22705 0.23361 0.23431 0.23923 0.24360 0.24546 0.25597 0.26098 0.26311 0.26887 0.27187 0.27709 0.28479 0.28845 0.29241 0.29640 0.30135 0.30624 0.31294 0.31512 0.31779 0.33032 0.33345 0.34463 0.36326 0.36680 0.38112 0.39387 0.39748 0.40282 0.41436 0.41991 0.43335 0.44362 0.44522 0.45883 0.46310 0.47745 0.48274 0.48284 0.48482 0.49758 0.50013 0.50522 0.51620 0.51675 0.53127 0.53401 0.54580 0.54996 0.55337 0.56051 0.56830 0.57276 0.57646 0.58706 0.59461 0.60127 0.60195 0.60704 0.62187 0.63181 0.63651 0.64668 0.66381 0.67295 0.68186 0.68592 0.69965 0.70837 0.71318 0.72532 0.73595 0.74734 0.75008 0.76198 0.77574 0.78523 0.79280 0.80659 0.81461 0.82786 0.84042 0.84341 0.85336 0.86362 0.87621 0.88030 0.88538 0.89396 0.89670 0.90885 0.91509 0.91964 0.92175 0.92590 0.93256 0.93634 0.95038 0.95435 0.95996 0.96394 0.96930 0.97449 0.97815 0.98595 0.99039 0.99928 1.00685 1.01580 1.02265 1.03004 1.03131 1.04239 1.04775 1.05296 1.06246 1.06733 1.07029 1.08205 1.08934 1.09211 1.09786 1.10824 1.11468 1.12515 1.12783 1.13486 1.13932 1.14729 1.15506 1.17074 1.18136 1.18667 1.19101 1.19992 1.21405 1.22226 1.22966 1.24475 1.24934 1.25555 1.26495 1.27336 1.27727 1.28269 1.28540 1.29042 1.30554 1.31186 1.32166 1.32979 1.33722 1.35374 1.35525 1.35873 1.36488 1.37817 1.38268 1.39462 1.40850 1.41628 1.41760 1.42747 1.43696 1.44788 1.45097 1.46664 1.47071 1.48172 1.48353 1.49599 1.51010 1.52144 1.53569 1.54796 1.55118 1.55997 1.56227 1.58473 1.58814 1.59763 1.60796 1.61502 1.62305 1.63472 1.65966 1.66779 1.67564 1.68727 1.68952 1.69973 1.72436 1.72570 1.72897 1.74267 1.76398 1.76742 1.78437 1.81365 1.82420 1.83792 1.86686 1.86837 1.90110 1.91042 1.91288 1.93297 1.95421 1.96449 1.98908 2.00845 2.01935 2.03236 2.03660 2.08764 2.10305 2.10508 2.14420 2.15438 2.18259 2.19078 2.21097 2.22203 2.23731 2.24524 2.25349 2.25628 2.27702 2.31311 2.36302 2.38134 2.40166 2.50129 2.56087 2.59271 2.68060 2.69290 2.71042 2.73112 2.73480 2.74807 2.75531 2.77169 2.78319 2.78829 2.81125 2.82097 2.83688 2.84891 2.87017 2.88826 2.90163 2.93600 2.95615 2.96834 3.00553 3.03026 3.05136 3.13191 3.14483 3.16102 3.17899 3.19040 3.21262 3.24401 3.24555 3.25039 3.26913 3.29338 3.30321 3.30713 3.32454 3.33584 3.34290 3.35941 3.36510 3.36766 3.38206 3.39591 3.40513 3.40977 3.41376 3.42491 3.44126 3.45393 3.45711 3.46710 3.47813 3.48304 3.49228 3.49916 3.50717 3.51899 3.52534 3.53445 3.55121 3.56262 3.56907 3.57968 3.59221 3.60769 3.64079 3.65145 3.73119 3.78053 3.78651 3.82084 3.88136 3.90420 3.92340 3.92887 3.93717 3.99635 3.99820 4.01208 4.01890 4.04999 4.06507 4.07801 4.08047 4.10721 4.11522 4.12081 4.15305 4.17339 4.17718 4.18391 4.20995 4.22436 4.23893 4.26343 4.28022 4.30693 4.32038 4.32614 4.34046 4.36239 4.36999 4.39021 4.39914 4.42273 4.58004 4.62342 4.62961 4.63606 4.66055 4.66903 4.67786 4.68893 4.71061 4.71991 4.73622 4.73900 4.74034 4.76699 4.77336 4.78956 4.80691 4.81858 4.84847 4.85418 4.86113 4.86948 4.88022 4.88913 4.90138 4.91330 4.92777 4.96161 4.97935 4.99013 5.01840 5.03215 5.04300 5.05125 5.05630 5.06651 5.08676 5.09008 5.09957 5.10272 5.10945 5.12733 5.13274 5.15859 5.18683 5.19099 5.20121 5.21104 5.22105 5.22928 5.23534 5.24616 5.25777 5.26391 5.26927 5.27462 5.29130 5.30265 5.30654 5.31196 5.31986 5.33008 5.33745 5.34349 5.35691 5.38559 5.40275 5.40734 5.42047 5.43603 5.43916 5.45305 5.46168 5.46660 5.47075 5.48591 5.50184 5.50423 5.52232 5.53186 5.54833 5.55194 5.55741 5.57239 5.58300 5.58470 5.58922 5.59705 5.61079 5.62406 5.62744 5.63878 5.65744 5.67517 5.69686 5.70555 5.72312 5.74055 5.76237 5.76767 5.77012 5.77851 5.81332 5.82932 5.85629 5.91560 5.91880 5.93967 5.99882 6.14245 6.45269 6.52689 6.54685 6.57982 6.59092 6.64453 6.65160 6.66096 6.66822 6.67084 6.68392 6.70138 6.73342 6.74255 6.77691 6.80416 6.81917 6.86446 6.86571 6.92669 6.94945 6.95717 6.96372 6.99747 7.00335 7.01086 7.01596 7.01869 7.02934 7.04037 7.06015 7.06631 7.07634 7.09540 7.10471 7.12289 7.13051 7.13265 7.17101 7.22794 7.31853 7.37389 7.40643 7.47153 7.47576 7.64824 8.06562 8.10008 14.33899 14.36189 14.36277 14.37204 14.37508 14.38168 14.38580 14.39073 14.39552 14.39925 14.41234 14.41882 14.42588 14.43417 14.43560 14.44501 14.45059 14.45638 14.46321 14.46902 14.47467 14.47840 14.48195 14.49719 14.50810 14.53090 14.53667 14.65609 14.65971 14.66347 14.66729 14.66758 14.67310 14.68334 14.68711 14.79858 14.91134 14.98708 15.03289 15.04135 15.04942 15.06785 15.07586 15.08123 15.11352 16.07949 19.35506 19.36543 19.37027 19.39927 19.40342 19.42088 19.43814 19.47713 19.49503 19.52919 19.53843 19.56089 19.59612 19.65165 19.67984 49.98383 49.99918 50.02651 50.03419 50.04111 50.04790 50.05795 50.07610 50.18224 66.99319 67.06829 67.07943 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 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.065990 -0.398017 -0.307937 -0.466117 0.229782 0.526069 0.355488 0.673320 0.321251 0.528196 0.269845 0.280548 0.234056 0.426212 0.294012 0.362487 0.305864 0.305048 0.452114 0.415933 0.265456 0.433745 -0.893410 -0.855535 -0.616496 -0.661232 -0.677173 -0.676844 -0.648049 -0.831194 -0.713411 -0.00000 0.1210 -2.7946 -2.0316 3.4571 -62.3203 -79.7242 -88.2069 -11.0150 -4.6158 -0.0530 14.4301 -2.9737 -11.4564 -11.0150 -4.6158 -0.0530 -37.4480 -70.2426 -20.7511 5.5662 -9.4953 -44.9807 14.8914 -5.6109 -4.1859 3.1553 -1266.7553 -1303.5346 -936.6144 -163.8709 -0.5273 -77.5996 33.4403 -62.5333 -13.8325 -460.3971 -399.9389 -417.1180 -25.8472 -19.9939 37.9744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-209 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF212 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431854 RMSD=8.325e-09 Dipole=1.1320065,-0.753222,-0.0344008 Quadrupole=7.8899305,-2.9325836,-4.9573469,8.805898,6.9151461,1.4269938 PG=C01 [X(B1F3H18O9)] 0 0.7274654698 -1.5048217537 0.431581736 0 0.3246413499 -2.6461672619 -0.3129966424 0 0.4597297478 -0.3413329401 -0.3268995088 0 -0.1179512164 -1.4597210833 1.6090517915 0 2.3937592886 -2.2703433516 1.2628404102 0 -1.0192865255 1.674213909 1.4436254547 0 -2.6416950324 -1.0905419992 -0.2067090354 0 -1.4162886949 2.1355397172 -0.1512486748 0 -1.1808427961 -2.4575718388 -1.2967570819 0 -2.2048405236 0.8737657488 0.6932292952 0 -2.4921957794 -2.8530463266 -2.0308101431 0 -1.9564630809 -1.1175039831 1.1607338532 0 2.40107855 2.9288874119 -1.6024568915 0 2.1354419986 2.206133389 -0.2515625755 0 0.1003706454 0.2777280792 2.4552915034 0 1.0563253606 1.3998578117 2.0511298224 0 -0.0315643162 -0.0634250448 -2.1250324628 0 -1.3617135475 -0.4555675384 -2.7257990497 0 0.0538251973 2.7355193659 -1.2479377055 0 -0.9467091869 1.7908280087 -1.9954775612 0 3.5217342233 1.3023082973 1.5661030106 0 2.6276843585 0.1568306389 0.975025854 0 2.1165555494 -1.4901737212 0.7762516193 0 -1.7958396738 1.7935195322 0.8041136646 0 -2.0069377201 -2.1012139334 -1.6768318386 0 -2.6561264295 -0.6587706883 0.6678826545 0 1.7632418256 2.8486757033 -0.8879070999 0 0.1682301044 1.2454472857 2.4252049995 0 -0.6834733872 0.2348416548 -2.7778715026 0 -0.9059723875 2.5471223743 -1.3633152025 0 2.6870626286 1.1332035367 1.1184293071