Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF73 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:1.1343,-.6703,1.2219;1.1498,-.1648,2.557;1.4578,-2.0546,1.2316;-.1637,-.4998,.6907;2.9588,.0011,.6615;-2.1847,.9981,1.0694;.9436,-1.7615,-1.8766;-1.772,1.8298,-.6126;-.288,.9457,2.6827;-2.6392,.1859,-.2231;-1.1605,2.0719,3.3084;1.7465,-.5429,-1.3781;.3703,2.5296,1.2219;1.426,1.7936,.3582;-1.9574,-.641,-2.1483;-1.8078,-1.7814,-1.1297;-.5213,.7508,-3.9714;.2581,-.015,-2.7961;-.2289,2.4759,-.6629;-.8549,1.7077,-1.9953;-.1153,-3.9165,-1.0299;.3197,-2.8168,-.0198;2.0486,.0861,.3558;-2.6444,1.0756,.2132;-.8882,1.6871,2.4671;1.3865,-.95,-2.1943;.8621,2.599,.3822;-2.4221,-1.0854,-1.4186;-.5643,.5355,-3.0324;-1.0769,2.3437,-1.2416;-.1213,-2.9646,-.8774; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121537/Gau-235181.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121537/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF73 #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/ CONF73 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 1 1 1 1 2 3 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 24 26 31 24 30 25 24 28 25 23 26 25 27 23 27 28 28 29 26 29 27 30 29 30 31 31 1.4277 1.4216 1.4128 1.469 1.8211 1.8553 0.9639 0.9749 0.9775 1.8921 1.4184 1.069 0.9779 0.991 1.7585 0.9644 1.8691 0.9806 1.9606 0.9756 1.8175 0.9834 0.9726 0.9722 0.9643 1.5842 1.0174 1.5158 1.0352 1.5918 1.0109 0.964 0.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 26 2 24 25 23 3 1 1 1 5 5 12 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 7 9 10 13 14 22 23 23 23 23 23 23 24 24 24 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 22 31 25 28 27 27 31 5 12 14 12 14 14 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.6268 108.5873 111.2424 109.213 111.3354 106.741 105.7795 104.8256 162.6492 158.6961 161.6275 154.2585 164.983 158.8143 110.8123 105.8474 105.6493 114.6537 113.949 105.1891 105.284 108.2278 102.5814 106.469 94.1199 124.3219 103.914 106.8973 109.4298 104.5857 102.9883 109.2304 103.8088 113.1758 104.3731 108.1118 118.5589 113.2471 105.3721 106.2046 108.494 122.7366 96.5185 106.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 24 23 26 27 29 24 23 26 27 29 8 12 18 19 20 8 12 18 19 20 30 26 29 30 30 30 26 29 30 30 1 8 4 4 1 1 8 4 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8067 170.2109 174.5034 173.7839 178.0026 191.2048 183.9489 171.7737 185.7414 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 26 26 16 1 1 5 5 14 14 6 6 10 10 2 2 28 28 24 24 27 27 25 25 27 27 27 23 23 7 7 12 12 13 13 14 14 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 7 7 7 15 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 26 26 26 26 27 27 27 27 29 29 29 29 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 9 22 26 26 31 31 28 26 26 26 26 26 26 30 30 30 30 25 25 24 24 28 28 25 25 27 27 23 23 23 27 27 29 29 29 29 30 30 30 30 30 30 30 30 31 31 9 9 9 22 22 22 5 12 14 5 12 14 5 12 14 25 31 12 18 21 22 10 7 18 7 18 7 18 19 20 19 20 11 13 6 8 15 16 9 11 14 19 1 5 12 13 19 17 20 17 20 8 20 8 20 8 19 8 19 7 21 -138.7657 -19.5216 97.6577 139.9368 21.0783 -96.5413 62.3543 -172.7711 -61.5259 -60.2429 64.6317 175.877 -179.3484 -54.4738 56.7715 -55.5595 55.0988 46.7128 -68.9724 -173.4135 -58.8605 118.7733 -18.3666 91.6411 102.9594 -147.0329 -128.2773 -18.2696 3.7068 117.7981 -108.8525 5.2389 -138.8564 -11.2104 -128.0434 -17.0747 6.7592 119.2964 72.4619 -174.3762 -62.3133 51.8471 -32.6655 -154.5473 79.0444 57.118 -52.5599 -118.5893 104.8485 131.5223 -5.0398 -23.1482 -135.0741 86.0553 -25.8706 136.4608 -112.9393 -93.393 17.2069 7.3071 134.3269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1126.9464432154 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= 1.28D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00295 0.00401 0.00585 0.00815 0.00897 0.00939 0.00980 0.01192 0.01352 0.01820 0.01888 0.02228 0.02462 0.02753 0.02934 0.03224 0.03330 0.03487 0.03732 0.04114 0.04646 0.04861 0.05036 0.05180 0.05241 0.05508 0.05598 0.05786 0.05917 0.06128 0.06424 0.06504 0.06723 0.07489 0.07640 0.07679 0.08030 0.08144 0.08650 0.08976 0.09597 0.09758 0.09953 0.10569 0.11086 0.11335 0.11682 0.11819 0.12294 0.12767 0.13193 0.15134 0.15589 0.16285 0.16375 0.16744 0.18833 0.19534 0.20402 0.21149 0.22688 0.31010 0.32653 0.36117 0.40115 0.40913 0.42474 0.42616 0.44992 0.45285 0.47329 0.48710 0.49712 0.50757 0.50987 0.51433 0.51897 0.52825 0.53141 0.54381 0.54564 0.54657 0.54745 0.56860 1.21872 1.50226 -3.07578299e-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 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 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 2.68967 2.68306 2.65510 2.76426 3.40207 3.43106 1.81896 1.84208 1.84160 3.60634 2.61193 2.04928 1.84561 1.87346 3.30900 1.81842 3.53927 1.84817 3.68881 1.84132 3.44738 1.85515 1.83204 1.83805 1.81822 3.02155 1.90464 2.88577 1.94461 3.07671 1.89389 1.81812 1.84399 1.90220 1.89859 1.94394 1.90319 1.94692 1.86787 1.86699 1.86560 2.80461 2.76981 2.81867 2.70028 2.90361 2.77605 1.94464 1.82459 1.83262 2.01489 2.03368 1.79121 1.84210 1.87892 1.80614 1.86401 1.65935 2.19213 1.81841 1.85875 1.94150 1.82037 1.80326 1.92208 1.82666 1.96991 1.81860 1.87897 2.10859 1.93348 1.83123 1.86437 1.89759 2.19978 1.68159 1.86306 3.03840 2.99940 3.02248 3.02301 3.01809 3.12386 3.32765 3.19876 3.01225 3.26825 -2.43515 -0.36199 1.69263 2.44127 0.37098 -1.68829 1.08446 -3.01099 -1.13198 -1.04527 1.14247 3.02147 -3.12564 -0.93790 0.94111 -0.81410 0.87324 0.86459 -1.18938 -3.08340 -1.05762 2.07204 -0.38116 1.54312 1.74114 -2.61776 -2.26710 -0.34282 0.09240 2.07874 -1.86077 0.12558 -2.56518 -0.30343 -2.29038 -0.34540 0.13916 2.10569 1.25585 -3.02263 -1.05869 0.95135 -0.40618 -2.56689 1.49713 0.87736 -1.04739 -2.00616 1.89826 2.33363 -0.04514 -0.41081 -2.36747 1.49457 -0.46208 2.41293 -1.94954 -1.61216 0.30856 0.19761 2.47815 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00006 -0.00000 -0.00007 -0.00008 -0.00047 -0.00108 0.00001 -0.00001 -0.00001 -0.00040 -0.00056 0.00029 -0.00000 0.00009 -0.00033 -0.00002 -0.00120 0.00005 0.00016 -0.00002 0.00094 -0.00005 -0.00001 0.00001 -0.00005 -0.00053 -0.00006 0.00016 -0.00010 0.00002 -0.00013 -0.00002 0.00004 -0.00005 -0.00002 0.00004 -0.00008 0.00001 0.00010 0.00002 -0.00020 -0.00024 0.00008 0.00026 -0.00020 -0.00021 0.00049 -0.00017 0.00011 -0.00003 0.00023 -0.00039 0.00029 0.00012 -0.00014 -0.00034 -0.00000 -0.00029 -0.00030 0.00006 0.00022 -0.00010 -0.00003 0.00054 -0.00063 0.00030 0.00035 0.00000 0.00030 -0.00006 0.00060 -0.00029 0.00063 0.00002 -0.00046 -0.00026 0.00000 -0.00015 -0.00020 -0.00027 0.00006 -0.00011 0.00001 -0.00019 0.00002 0.00042 0.00009 0.00027 0.00013 0.00026 0.00017 0.00027 0.00019 -0.00063 -0.00037 -0.00002 -0.00060 -0.00034 0.00001 -0.00058 -0.00032 0.00003 -0.00041 0.00092 -0.00019 -0.00020 0.00085 0.00040 0.00052 0.00014 0.00041 0.00019 0.00046 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-0.00006 -0.00004 -0.00008 0.00013 0.00014 0.00013 0.00011 -0.00015 -0.00015 -0.00010 -0.00002 0.00007 -0.00011 -0.00006 0.00003 -0.00015 -0.00002 0.00007 -0.00011 -0.00007 0.00008 -0.00012 -0.00028 0.00005 0.00014 0.00002 -0.00000 0.00009 0.00009 0.00018 0.00012 0.00021 0.00025 0.00046 0.00005 0.00025 -0.00006 0.00003 -0.00001 0.00003 -0.00010 -0.00007 0.00000 0.00010 0.00014 0.00011 0.00022 0.00014 0.00010 -0.00033 -0.00025 -0.00004 -0.00015 -0.00007 -0.00019 -0.00028 -0.00025 -0.00038 -0.00035 0.00022 0.00049 0.00016 0.00043 -0.00006 0.00000 -0.00007 0.00003 -0.00006 -0.00012 -0.00019 -0.00107 0.00000 -0.00000 -0.00002 -0.00016 -0.00076 0.00035 -0.00002 0.00006 -0.00042 -0.00002 -0.00077 0.00001 0.00023 -0.00002 0.00128 -0.00008 -0.00004 0.00002 -0.00005 -0.00035 -0.00005 0.00006 -0.00004 0.00009 -0.00010 -0.00002 0.00003 -0.00004 -0.00002 0.00007 -0.00010 0.00002 0.00007 -0.00009 -0.00021 -0.00027 0.00005 0.00002 -0.00016 -0.00013 0.00047 -0.00011 0.00006 -0.00009 0.00030 -0.00031 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1.83806 1.81818 3.02120 1.90459 2.88583 1.94456 3.07679 1.89379 1.81810 1.84402 1.90216 1.89857 1.94401 1.90309 1.94694 1.86794 1.86689 1.86539 2.80434 2.76986 2.81868 2.70012 2.90347 2.77652 1.94454 1.82465 1.83253 2.01519 2.03337 1.79138 1.84216 1.87892 1.80590 1.86404 1.65910 2.19189 1.81841 1.85904 1.94154 1.82030 1.80374 1.92146 1.82703 1.97026 1.81859 1.87909 2.10879 1.93402 1.83128 1.86483 1.89769 2.19934 1.68138 1.86309 3.03841 2.99914 3.02225 3.02291 3.01779 3.12410 3.32741 3.19874 3.01259 3.26847 -2.43474 -0.36173 1.69300 2.44129 0.37111 -1.68820 1.08381 -3.01129 -1.13211 -1.04593 1.14215 3.02133 -3.12623 -0.93815 0.94103 -0.81458 0.87424 0.86429 -1.18985 -3.08250 -1.05707 2.07259 -0.38102 1.54361 1.74143 -2.61712 -2.26691 -0.34227 0.09198 2.07865 -1.86113 0.12554 -2.56477 -0.30340 -2.29050 -0.34554 0.13938 2.10627 1.25770 -3.02105 -1.06013 0.94940 -0.40319 -2.56348 1.50022 0.87447 -1.05055 -2.00572 1.89782 2.33395 -0.04570 -0.41028 -2.36751 1.49507 -0.46216 2.41233 -1.94994 -1.61171 0.30921 0.19678 2.47673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001421 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.524194e-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 1 1 1 1 2 3 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 24 26 31 24 30 25 24 28 25 23 26 25 27 23 27 28 28 29 26 29 27 30 29 30 31 31 1.4233 1.4198 1.405 1.4628 1.8003 1.8156 0.9626 0.9748 0.9745 1.9084 1.3822 1.0844 0.9767 0.9914 1.751 0.9623 1.8729 0.978 1.952 0.9744 1.8243 0.9817 0.9695 0.9727 0.9622 1.5989 1.0079 1.5271 1.029 1.6281 1.0022 0.9621 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 26 2 24 25 23 3 1 1 1 5 5 12 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 7 9 10 13 14 22 23 23 23 23 23 23 24 24 24 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 22 31 25 28 27 27 31 5 12 14 12 14 14 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9879 108.7813 111.3797 109.0447 111.5504 107.0211 106.9704 106.8913 160.6925 158.6983 161.4977 154.7144 166.3643 159.056 111.4199 104.5413 105.0016 115.4446 116.5214 102.6289 105.5444 107.6545 103.4841 106.7998 95.0739 125.5999 104.1873 106.4988 111.2396 104.2995 103.3191 110.1269 104.6598 112.8675 104.1981 107.6569 120.8133 110.7804 104.9217 106.8204 108.7241 126.0383 96.348 106.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 24 23 26 27 29 24 23 26 27 8 12 18 19 20 8 12 18 19 30 26 29 30 30 30 26 29 30 1 8 4 4 1 1 8 4 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8528 173.1752 173.2056 172.9239 178.9839 190.6604 183.2753 172.5893 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 26 26 16 1 1 5 5 14 14 6 6 10 10 2 2 28 28 24 24 27 27 25 25 27 27 27 23 23 7 7 12 12 13 13 14 14 17 17 18 18 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 7 7 7 15 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 26 26 26 26 27 27 27 27 29 29 29 29 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 9 22 26 26 31 31 28 26 26 26 26 26 26 30 30 30 30 25 25 24 24 28 28 25 25 27 27 23 23 23 27 27 29 29 29 29 30 30 30 30 30 30 30 30 31 9 9 9 22 22 22 5 12 14 5 12 14 5 12 14 25 31 12 18 21 22 10 7 18 7 18 7 18 19 20 19 20 11 13 6 8 15 16 9 11 14 19 1 5 12 13 19 17 20 17 20 8 20 8 20 8 19 8 19 7 -139.524 -20.7405 96.9805 139.8743 21.2556 -96.7318 62.135 -172.5168 -64.8578 -59.8896 65.4586 173.1176 -179.0858 -53.7376 53.9214 -46.6445 50.0329 49.5375 -68.1463 -176.6655 -60.5971 118.7193 -21.8389 88.4142 99.7601 -149.9868 -129.8952 -19.6421 5.2938 119.1032 -106.6144 7.1949 -146.9741 -17.3853 -131.2293 -19.7899 7.9734 120.6471 71.9547 -173.1837 -60.6586 54.5085 -23.2725 -147.0719 85.7793 50.2693 -60.011 -114.9448 108.7621 133.7069 -2.5862 -23.5378 -135.6461 85.6327 -26.4755 138.2505 -111.7003 -92.3701 17.6791 11.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0363100754 0 0 0 0 0 0 0 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:1.1343,-.6703,1.2219;1.1497,-.1648,2.557;1.4578,-2.0546,1.2316;-.1637,-.4998,.6908;2.9588,.0011,.6615;-2.1847,.9981,1.0694;.9436,-1.7615,-1.8766;-1.772,1.8298,-.6126;-.288,.9457,2.6827;-2.6392,.1859,-.2231;-1.1605,2.0719,3.3084;1.7465,-.5429,-1.3781;.3703,2.5296,1.2219;1.426,1.7936,.3582;-1.9574,-.6409,-2.1483;-1.8078,-1.7814,-1.1297;-.5213,.7508,-3.9714;.2581,-.015,-2.7961;-.2289,2.4759,-.6629;-.8549,1.7077,-1.9953;-.1153,-3.9165,-1.0299;.3197,-2.8168,-.0198;2.0486,.0861,.3558;-2.6444,1.0756,.2132;-.8882,1.6871,2.4671;1.3865,-.95,-2.1943;.8621,2.599,.3822;-2.4221,-1.0854,-1.4186;-.5643,.5355,-3.0324;-1.0769,2.3437,-1.2416;-.1213,-2.9646,-.8774; 0.000000 1.427675 0.000000 1.421626 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6.145755 3.784408 5.179641 4.863820 0.000000 3.926960 4.995240 4.039139 2.767647 5.395043 3.564215 2.851073 3.648203 4.927626 2.320185 5.913049 3.772130 5.372077 5.044990 1.536407 0.000000 5.632992 6.800762 6.233639 4.840206 5.842688 5.313894 3.584055 3.742973 6.660989 4.342129 7.426259 3.679910 5.561382 4.860530 2.706134 4.017787 0.000000 4.164327 5.428942 4.671395 3.545605 4.387441 4.683557 2.089380 3.506018 5.589136 3.880039 6.605542 2.122485 4.757334 3.819038 2.391610 3.188274 1.604717 0.000000 3.912688 4.386514 5.192232 3.269787 4.247363 3.001664 4.561045 1.673676 3.679339 3.353677 4.099060 3.677864 1.978420 2.060757 3.861229 4.564631 3.742676 3.315505 0.000000 4.467889 5.314908 5.469564 3.544837 4.951300 3.415335 3.909407 1.663724 4.773415 2.939454 5.325010 3.494723 3.539339 3.278533 2.599059 3.719046 2.220730 2.201720 1.660556 0.000000 4.143673 5.342403 3.325005 3.825801 5.259093 5.730851 2.546021 5.994864 6.120005 4.883691 7.468260 3.868931 6.845353 6.075126 3.920890 2.726406 5.531809 4.298881 6.403933 5.754159 0.000000 2.610169 3.789688 1.855311 2.471223 3.920409 4.691643 2.225104 5.130036 4.672168 4.220457 6.096515 3.008615 5.488969 4.756308 3.801338 2.613491 5.389879 3.944903 5.359803 5.074800 1.555280 0.000000 1.468970 2.390780 2.387148 2.312892 0.963930 4.388794 3.101346 4.309869 3.407733 4.724416 4.791619 1.869053 3.088321 1.817471 4.779870 4.535008 5.076517 3.626449 3.454831 4.072783 4.756374 3.399561 0.000000 4.283030 4.628977 5.259560 2.977238 5.722859 0.974877 5.028897 1.418357 3.415802 0.990975 3.574185 4.942818 3.495659 4.135705 2.999188 3.265854 4.703578 4.320837 2.926251 2.911946 5.732613 4.898046 4.798260 0.000000 3.346415 2.755162 4.585875 2.909105 4.571870 2.027129 5.840878 3.207146 0.977928 3.543559 0.964414 5.167178 1.960626 3.132691 5.278707 5.080680 6.516520 5.649116 3.294465 4.462577 6.650324 5.284755 3.955401 2.922007 0.000000 3.436895 4.821572 3.600310 3.305966 3.395972 5.215393 0.977511 4.495004 5.493892 4.624051 6.774925 0.980622 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5.053092 5.788985 0.000000 3.378677 3.553526 4.758681 3.237804 3.379645 3.393446 4.888847 2.919803 3.064620 4.197284 3.598056 3.673342 0.974382 0.981706 4.962666 5.224170 4.959460 4.129630 1.527082 3.057670 6.734478 5.455367 2.787935 3.746034 2.863469 4.364567 0.000000 4.304041 5.268358 4.618735 3.011178 5.775915 3.246546 3.406721 3.091238 4.976507 1.751047 5.745885 4.121098 5.189744 5.013557 0.969472 0.972653 3.702201 3.136780 4.221670 3.285774 3.570189 3.421988 4.864571 2.709522 4.946907 3.819281 5.169494 0.000000 4.753966 5.911710 5.380318 3.873665 5.208653 4.428350 2.995474 3.020769 5.786721 3.502264 6.575506 3.080188 4.808318 4.139891 2.048484 3.233418 0.962163 1.007893 3.108268 1.628122 4.911881 4.609717 4.373488 3.881606 5.661840 2.601533 4.252460 2.952360 0.000000 4.499199 5.101290 5.656924 3.554091 5.105767 2.859682 4.644311 1.084431 4.291886 2.841892 4.579508 4.057485 2.874246 3.027845 3.281923 4.178826 3.262574 3.107436 1.029041 1.002202 6.366521 5.525882 4.233265 2.463274 3.806615 4.214412 2.546864 3.697748 2.620641 0.000000 3.348885 4.589047 2.749183 2.942403 4.543783 4.905410 1.908394 5.112145 5.324044 4.053635 6.649656 3.100433 5.900982 5.136291 3.165601 1.978159 4.824199 3.529762 5.479774 4.907930 0.962110 0.975798 3.953764 4.886140 5.800908 2.846414 5.781352 2.931348 4.142309 5.442776 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:1.2537,1.3378,.1016;2.6151,1.0936,-.2345;.912,2.66,-.2867;.4443,.4298,-.6015;1.5245,1.7193,2.0703;.733,-1.8332,-1.6243;-1.9315,1.8044,.7599;-.4754,-2.5313,-.3456;2.7045,-.5856,-.8773;-.795,-1.4823,-1.872;3.3399,-1.933,-1.329;-.8503,1.2563,1.7108;2.0149,-1.7419,.9362;1.301,-.6662,1.7841;-2.6393,-.6487,-.9951;-1.932,.5201,-1.6895;-3.5312,-1.2796,1.5204;-2.4237,-.1592,1.3018;.1135,-2.272,1.2021;-1.5042,-2.117,.9111;-2.1399,3.1396,-1.4541;-.7645,2.5896,-.9801;1.0082,1.1159,1.5265;-.1634,-2.2149,-1.6544;2.5528,-1.549,-.9303;-1.8192,1.2942,1.5826;1.4122,-1.6375,1.6947;-2.1797,-.412,-1.8153;-2.7454,-1.0678,1.0072;-.6951,-2.672,.707;-1.7148,2.3784,-1.0471; 0.5177815 0.4941215 0.3713998 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= 1.26D-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 -3.12926603e-01 2.07788911e-01 3.95066602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.002123961 0.001266969 -0.001399971 -0.000076378 -0.001930150 -0.003428050 -0.001540984 0.003069248 0.000222966 0.003407107 -0.000838024 0.001520938 -0.000809979 -0.000125788 -0.000585883 -0.000216416 -0.000145133 -0.001873970 0.000460763 0.001448974 -0.000811180 -0.002084314 0.001520568 -0.000019312 -0.000941422 0.001459729 -0.000274130 0.000216427 0.000387769 0.002110487 0.000529617 -0.000790109 -0.001830729 -0.000580855 -0.001036406 -0.001321782 0.000361280 -0.000328101 -0.000789081 -0.001421536 0.000429563 0.000144638 -0.000568959 -0.001833205 0.001687964 0.000759814 0.001337669 0.000200554 0.000138766 -0.000893551 0.001792325 -0.004092795 0.001463673 0.000598346 -0.001833209 0.000861997 0.000126027 0.000181741 0.002383595 0.002506790 0.000257715 0.001658636 0.000651608 -0.000757723 0.000130588 -0.000348602 0.000658116 -0.001097054 0.002616193 0.001937420 -0.000321139 -0.000056597 0.000624344 -0.000780933 0.002025495 -0.000132196 0.000330179 0.002074062 0.000135604 -0.000907441 0.000160040 0.001902462 -0.000023150 -0.001313255 0.003197006 -0.001626794 -0.002777935 0.002796913 -0.003471243 -0.000816803 -0.000384369 -0.001600939 -0.000791154 0.004092795 0.001493115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99651236498 -1012.99651304301 -0.000000678024 -1012.99651303503 0.000000007980 -1012.99651305606 -0.000000021034 -1012.99651305630 -0.000000000239 -1012.99651305635 -0.000000000045 -1012.99651306 6 1.009874887494e+03 -4.666915289000e+03 1.511755912394e+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) PT26414.800S Wed Mar 13 08:52:39 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 0.713169 -0.359616 -0.339230 -0.348440 0.281603 0.335032 0.343492 0.486937 0.298250 0.400215 0.310937 0.339407 0.319779 0.351743 0.313883 0.344002 0.323486 0.437665 0.460622 0.447524 0.307138 0.294429 -0.739376 -0.641406 -0.673404 -0.631115 -0.618796 -0.619794 -0.803215 -0.662731 -0.672188 -0.00000 -24.64513 -24.64470 -24.64002 -19.17966 -19.15897 -19.15646 -19.15549 -19.14120 -19.14046 -19.13513 -19.13108 -19.12159 -6.85685 -1.20067 -1.15715 -1.15500 -1.08788 -1.04831 -1.04674 -1.04271 -1.03500 -1.02802 -1.02021 -1.01199 -1.00809 -0.59260 -0.58198 -0.57477 -0.57249 -0.57094 -0.56866 -0.55477 -0.55146 -0.54281 -0.53104 -0.52743 -0.50541 -0.49881 -0.46288 -0.44831 -0.43925 -0.42999 -0.42638 -0.42183 -0.41651 -0.41118 -0.40562 -0.40369 -0.39133 -0.38613 -0.38181 -0.37301 -0.36580 -0.35541 -0.35390 -0.34882 -0.34091 -0.33855 -0.33105 -0.33056 -0.31681 -0.01859 0.00018 0.01136 0.01355 0.04703 0.06098 0.07033 0.07277 0.07811 0.09243 0.10037 0.10767 0.10980 0.12440 0.13091 0.13319 0.13637 0.14463 0.15585 0.15920 0.16527 0.16817 0.17351 0.18179 0.18440 0.18845 0.19225 0.19817 0.20235 0.20576 0.20735 0.21652 0.22305 0.22636 0.22823 0.23224 0.23660 0.24204 0.24412 0.25167 0.25601 0.26715 0.26980 0.27238 0.27702 0.28342 0.28512 0.29290 0.29461 0.30273 0.30761 0.30944 0.32900 0.32936 0.33852 0.34275 0.34864 0.35525 0.36741 0.37466 0.38560 0.40678 0.41713 0.42289 0.43213 0.43806 0.45551 0.46770 0.47621 0.48528 0.49134 0.50246 0.50492 0.51150 0.52669 0.53334 0.54070 0.54900 0.55613 0.56331 0.56670 0.57077 0.57531 0.58439 0.58754 0.60546 0.61354 0.62081 0.62905 0.63810 0.64449 0.65814 0.67039 0.67341 0.69822 0.78900 0.92473 0.93223 0.94771 0.95928 0.96719 0.97068 0.97337 0.98381 0.99157 0.99326 1.00612 1.00671 1.02024 1.02562 1.03132 1.03859 1.04506 1.05013 1.05431 1.06867 1.07488 1.08828 1.09214 1.11158 1.12196 1.13668 1.14098 1.16996 1.20441 1.23691 1.24714 1.25107 1.25603 1.28548 1.29093 1.29982 1.30451 1.31153 1.31960 1.32511 1.34740 1.35268 1.36789 1.37918 1.38618 1.39700 1.39850 1.40436 1.41122 1.42029 1.43859 1.44957 1.45227 1.46985 1.48995 1.50135 1.51462 1.52402 1.53501 1.54719 1.55602 1.57016 1.57416 1.59103 1.60392 1.61903 1.63856 1.65366 1.66484 1.67183 1.67590 1.69811 1.70266 1.72302 1.73513 1.73842 1.74649 1.76475 1.77673 1.78460 1.79359 1.81719 1.83913 1.86815 1.88770 1.90537 1.97826 2.01564 2.02651 2.03126 2.05528 2.12915 2.13629 2.15641 2.17917 2.18985 2.20475 2.23273 2.25281 2.26540 2.29189 2.30237 2.32506 2.35142 2.35582 2.38236 2.39183 2.42459 2.45343 2.45866 2.48631 2.49916 2.51704 2.60989 2.64069 2.64506 2.66024 2.68644 2.68840 2.71047 2.72355 2.76031 2.77589 2.80265 2.82322 2.84612 2.86322 2.92551 3.04430 3.07017 3.07368 3.07756 3.10722 3.11502 3.12295 3.13158 3.13656 3.14151 3.15097 3.16121 3.16739 3.17978 3.18861 3.20358 3.22658 3.27672 3.28269 3.29980 3.30090 3.32657 3.33269 3.34167 3.35360 3.36248 3.50171 3.52010 3.64075 3.66387 3.68486 3.70378 3.72059 3.73771 3.77102 3.78530 3.81109 3.81660 3.83631 3.84054 3.85450 3.86396 3.87008 3.88800 3.89575 3.90093 3.91071 3.92062 3.92452 3.92835 3.93278 3.93835 3.96660 3.97736 4.09874 4.23513 4.24783 4.37127 4.65475 4.69283 4.97238 4.98161 4.98344 4.98925 4.99687 5.02651 5.04737 5.13543 5.20183 5.30745 5.35889 5.37916 5.38611 5.41612 5.45170 5.46778 5.50124 5.55837 5.63194 5.63480 5.65502 5.66838 5.68637 5.70809 5.73378 5.74587 5.80153 6.34151 6.36787 6.40526 6.44540 6.46697 6.50442 6.57670 6.65829 6.68551 14.57439 49.88404 49.88844 49.89447 49.91120 49.92383 49.92665 49.93499 49.95446 49.97410 66.83612 66.84711 66.88258 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 0.726295 -0.357225 -0.346101 -0.357695 0.287523 0.354182 0.340896 0.474922 0.298279 0.402794 0.315562 0.343482 0.320398 0.353334 0.308555 0.366934 0.324459 0.439333 0.457393 0.441594 0.312233 0.293757 -0.737669 -0.645484 -0.684239 -0.642986 -0.626328 -0.629673 -0.801588 -0.646993 -0.685946 -0.00000 -2.69328048e-01 1.56316114e-01 3.52201307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6846 0.3973 0.8952 1.1949 -67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122 9.6899 -3.4364 -6.2535 -7.9773 -6.6368 -2.9122 -2.4418 44.7426 3.4628 -14.9543 -28.3659 3.0651 16.3554 22.7311 -13.7058 45.8387 -1296.4048 -1491.4107 -819.0127 -58.4902 -147.1517 -107.5206 -53.2590 -41.2485 -17.5920 -415.9760 -365.4419 -375.7449 -12.0453 25.2357 18.5299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9965131 8.07E-9 2.315E-5 -8.9491725,1.2404324,7.7087401,-0.3048023,-2.6594595,5.151963 C01 [X(B1F3H18O9)] 0.2887272 -0.0563266 -0.3667179 0.000004076 0.000034584 -0.000004228 0.000019392 -0.000017471 -0.000011307 0.000006271 -0.000015581 0.000001735 -0.000000439 0.000002939 0.000002195 -0.000007057 0.000014392 0.000007755 0.000003961 0.000009608 0.000015137 0.000000204 0.000009249 -0.000025282 -0.000063015 -0.000032252 0.000028449 -0.000031067 0.000011834 -0.000026418 -0.000028724 -0.000035383 0.000015110 -0.000001214 0.000006326 -0.000010754 -0.000004917 -0.000016042 -0.000015356 0.000024998 -0.000012126 0.000003120 -0.000052369 0.000042941 -0.000068406 -0.000013616 -0.000027210 0.000010589 0.000000568 -0.000011141 -0.000006474 0.000003314 -0.000021954 0.000010644 -0.000005127 -0.000018703 -0.000017438 0.000044027 0.000008778 0.000000399 -0.000011089 0.000008128 -0.000003186 0.000012052 0.000006447 -0.000014155 -0.000016033 0.000035003 -0.000001959 0.000020222 -0.000054481 0.000029960 0.000028086 0.000021270 -0.000048180 0.000009846 -0.000015883 0.000034335 -0.000004286 0.000009259 0.000027335 -0.000008396 0.000009906 0.000038448 0.000022761 0.000039726 -0.000010293 0.000013573 0.000042972 0.000001196 0.000028055 -0.000018033 0.000000432 0.000005943 -0.000017103 0.000036597 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:1.0887,-.6841,1.2149;1.0752,-.2165,2.5591;1.3752,-2.0747,1.2125;-.1813,-.4766,.651;2.9458,-.0472,.7246;-2.1095,1.0625,1.0554;.9625,-1.7471,-1.8917;-1.7914,1.855,-.6339;-.2977,.9396,2.6995;-2.5556,.1946,-.1964;-1.1886,2.0661,3.2998;1.7431,-.5349,-1.3488;.3556,2.5132,1.2168;1.3997,1.7684,.3561;-1.9349,-.6751,-2.1261;-1.6783,-1.7555,-1.0701;-.4992,.7072,-4.0102;.2268,.0003,-2.7842;-.2465,2.5036,-.6817;-.8556,1.7544,-2.0208;-.1719,-3.9213,-1.0467;.3081,-2.8309,-.0469;2.0464,.0632,.3999;-2.5875,1.0998,.2066;-.8892,1.682,2.4699;1.3865,-.9168,-2.1755;.849,2.5808,.3793;-2.339,-1.1008,-1.3545;-.5779,.5377,-3.0664;-1.0825,2.3759,-1.268;-.1251,-2.9701,-.9102; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF73 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:1.0887,-.6841,1.2149;1.0753,-.2165,2.5591;1.3752,-2.0747,1.2125;-.1813,-.4766,.651;2.9458,-.0472,.7246;-2.1095,1.0625,1.0554;.9625,-1.7471,-1.8917;-1.7914,1.855,-.6339;-.2977,.9396,2.6995;-2.5556,.1946,-.1964;-1.1886,2.0661,3.2998;1.7431,-.5349,-1.3488;.3556,2.5132,1.2168;1.3997,1.7684,.3561;-1.9349,-.6751,-2.1261;-1.6783,-1.7555,-1.0701;-.4992,.7072,-4.0102;.2268,.0003,-2.7842;-.2465,2.5036,-.6817;-.8556,1.7544,-2.0208;-.1719,-3.9213,-1.0467;.3081,-2.8309,-.0469;2.0464,.0632,.3999;-2.5875,1.0998,.2066;-.8892,1.682,2.4699;1.3865,-.9168,-2.1755;.849,2.5808,.3793;-2.339,-1.1008,-1.3545;-.5779,.5377,-3.0664;-1.0825,2.3759,-1.268;-.1251,-2.9701,-.9102; Optimization 9-agua-BF3/ CONF73 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/CONF73/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 1 1 1 1 2 3 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 9 22 23 24 26 31 24 30 25 24 28 25 23 26 25 27 23 27 28 28 29 26 29 27 30 29 30 31 31 1.4233 1.4198 1.405 1.4628 1.8003 1.8156 0.9626 0.9748 0.9745 1.9084 1.3822 1.0844 0.9767 0.9914 1.751 0.9623 1.8729 0.978 1.952 0.9744 1.8243 0.9817 0.9695 0.9727 0.9622 1.5989 1.0079 1.5271 1.029 1.6281 1.0022 0.9621 0.9758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 26 2 24 25 23 3 1 1 1 5 5 12 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 7 9 10 13 14 22 23 23 23 23 23 23 24 24 24 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 22 31 25 28 27 27 31 5 12 14 12 14 14 8 10 10 11 13 13 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9879 108.7813 111.3797 109.0447 111.5504 107.0211 106.9704 106.8913 160.6925 158.6983 161.4977 154.7144 166.3643 159.056 111.4199 104.5413 105.0016 115.4446 116.5214 102.6289 105.5444 107.6545 103.4841 106.7998 95.0739 125.5999 104.1873 106.4988 111.2396 104.2995 103.3191 110.1269 104.6598 112.8675 104.1981 107.6569 120.8133 110.7804 104.9217 106.8204 108.7241 126.0383 96.348 106.7453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 24 23 26 27 29 24 23 26 27 29 8 12 18 19 20 8 12 18 19 20 30 26 29 30 30 30 26 29 30 30 1 8 4 4 1 1 8 4 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8528 173.1752 173.2056 172.9239 178.9839 190.6604 183.2753 172.5893 187.2569 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 26 26 16 1 1 5 5 14 14 6 6 10 10 2 2 28 28 24 24 27 27 25 25 27 27 27 23 23 7 7 12 12 13 13 14 14 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 7 7 7 15 23 23 23 23 23 23 24 24 24 24 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 26 26 26 26 27 27 27 27 29 29 29 29 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 9 22 26 26 31 31 28 26 26 26 26 26 26 30 30 30 30 25 25 24 24 28 28 25 25 27 27 23 23 23 27 27 29 29 29 29 30 30 30 30 30 30 30 30 31 31 9 9 9 22 22 22 5 12 14 5 12 14 5 12 14 25 31 12 18 21 22 10 7 18 7 18 7 18 19 20 19 20 11 13 6 8 15 16 9 11 14 19 1 5 12 13 19 17 20 17 20 8 20 8 20 8 19 8 19 7 21 -139.524 -20.7405 96.9805 139.8743 21.2556 -96.7318 62.135 -172.5168 -64.8578 -59.8896 65.4586 173.1176 -179.0858 -53.7376 53.9214 -46.6445 50.0329 49.5375 -68.1463 -176.6655 -60.5971 118.7193 -21.8389 88.4142 99.7601 -149.9868 -129.8952 -19.6421 5.2938 119.1032 -106.6144 7.1949 -146.9741 -17.3853 -131.2293 -19.7899 7.9734 120.6471 71.9547 -173.1837 -60.6586 54.5085 -23.2725 -147.0719 85.7793 50.2693 -60.011 -114.9448 108.7621 133.7069 -2.5862 -23.5378 -135.6461 85.6327 -26.4755 138.2505 -111.7003 -92.3701 17.6791 11.3224 141.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00060 0.00067 0.00074 0.00077 0.00130 0.00253 0.00312 0.00330 0.00414 0.00501 0.00525 0.00572 0.00689 0.00723 0.00763 0.00808 0.00845 0.00885 0.01034 0.01137 0.01156 0.01282 0.01384 0.01486 0.01513 0.01543 0.01683 0.01734 0.01861 0.01959 0.01969 0.02200 0.02486 0.02532 0.02715 0.02847 0.02932 0.03184 0.03560 0.03752 0.04015 0.04126 0.04267 0.04719 0.05101 0.05537 0.05953 0.06180 0.06233 0.06668 0.06992 0.07355 0.07432 0.08096 0.08467 0.09534 0.10968 0.11478 0.12959 0.14293 0.17179 0.22102 0.22784 0.25087 0.26147 0.29098 0.35411 0.37268 0.40070 0.40577 0.43093 0.44400 0.44818 0.47718 0.47836 0.47921 0.48452 0.48663 0.49283 0.50195 0.53619 0.53968 0.54021 0.54087 1.04088 1.16789 Angle between quadratic step and forces= 77.01 degrees. 1 2 3 0.00125123 0.00000501 0.00000000 0.00000822 0.00000151 0.00000151 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 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 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 2.68967 2.68306 2.65510 2.76426 3.40207 3.43106 1.81896 1.84208 1.84160 3.60634 2.61193 2.04928 1.84561 1.87346 3.30900 1.81842 3.53927 1.84817 3.68881 1.84132 3.44738 1.85515 1.83204 1.83805 1.81822 3.02155 1.90464 2.88577 1.94461 3.07671 1.89389 1.81812 1.84399 1.90220 1.89859 1.94394 1.90319 1.94692 1.86787 1.86699 1.86560 2.80461 2.76981 2.81867 2.70028 2.90361 2.77605 1.94464 1.82459 1.83262 2.01489 2.03368 1.79121 1.84210 1.87892 1.80614 1.86401 1.65935 2.19213 1.81841 1.85875 1.94150 1.82037 1.80326 1.92208 1.82666 1.96991 1.81860 1.87897 2.10859 1.93348 1.83123 1.86437 1.89759 2.19978 1.68159 1.86306 3.03840 2.99940 3.02248 3.02301 3.01809 3.12386 3.32765 3.19876 3.01225 3.26825 -2.43515 -0.36199 1.69263 2.44127 0.37098 -1.68829 1.08446 -3.01099 -1.13198 -1.04527 1.14247 3.02147 -3.12564 -0.93790 0.94111 -0.81410 0.87324 0.86459 -1.18938 -3.08340 -1.05762 2.07204 -0.38116 1.54312 1.74114 -2.61776 -2.26710 -0.34282 0.09240 2.07874 -1.86077 0.12558 -2.56518 -0.30343 -2.29038 -0.34540 0.13916 2.10569 1.25585 -3.02263 -1.05869 0.95135 -0.40618 -2.56689 1.49713 0.87736 -1.04739 -2.00616 1.89826 2.33363 -0.04514 -0.41081 -2.36747 1.49457 -0.46208 2.41293 -1.94954 -1.61216 0.30856 0.19761 2.47815 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 -0.00011 0.00019 0.00017 -0.00035 0.00141 -0.00145 -0.00003 0.00010 -0.00004 0.00069 -0.00306 0.00145 -0.00010 0.00016 -0.00135 -0.00001 0.00085 -0.00007 0.00120 -0.00005 0.00370 -0.00024 -0.00005 0.00005 -0.00003 0.00036 -0.00010 0.00096 -0.00029 0.00094 -0.00024 -0.00001 0.00003 -0.00012 -0.00001 0.00020 -0.00027 0.00015 0.00004 -0.00101 -0.00095 -0.00037 -0.00033 -0.00102 0.00078 -0.00046 0.00170 0.00013 -0.00008 -0.00055 0.00174 -0.00059 -0.00083 -0.00003 0.00034 0.00053 0.00009 -0.00085 -0.00097 0.00006 -0.00008 0.00056 -0.00001 0.00025 -0.00142 0.00078 0.00091 0.00012 -0.00013 0.00131 0.00069 0.00059 0.00032 0.00003 -0.00210 -0.00045 0.00002 0.00054 -0.00094 0.00004 -0.00052 -0.00058 0.00033 -0.00044 0.00010 0.00030 0.00018 0.00270 0.00230 0.00246 -0.00054 -0.00030 -0.00027 -0.00235 -0.00019 -0.00132 -0.00245 -0.00028 -0.00142 -0.00222 -0.00006 -0.00119 -0.00615 0.00697 -0.00133 -0.00195 0.00505 0.00368 0.00141 0.00008 0.00010 0.00132 0.00134 0.00099 0.00101 0.00041 0.00096 -0.00023 0.00032 0.00641 0.00498 -0.00037 -0.00004 0.00019 0.00119 0.00546 0.00446 -0.00469 -0.00615 0.01309 0.01374 0.01253 -0.01335 -0.01306 0.00097 -0.00131 0.00071 -0.00158 0.00128 0.00075 0.00091 0.00037 -0.00058 0.00007 0.00128 0.00193 -0.00707 -0.00964 -0.00011 0.00019 0.00017 -0.00035 0.00141 -0.00145 -0.00003 0.00010 -0.00004 0.00069 -0.00306 0.00145 -0.00010 0.00016 -0.00135 -0.00001 0.00085 -0.00007 0.00121 -0.00005 0.00370 -0.00024 -0.00005 0.00005 -0.00003 0.00036 -0.00010 0.00096 -0.00029 0.00094 -0.00024 -0.00001 0.00003 -0.00012 -0.00001 0.00020 -0.00027 0.00015 0.00004 -0.00100 -0.00095 -0.00037 -0.00033 -0.00102 0.00078 -0.00047 0.00170 0.00013 -0.00008 -0.00055 0.00174 -0.00059 -0.00083 -0.00003 0.00034 0.00053 0.00009 -0.00085 -0.00096 0.00006 -0.00008 0.00056 -0.00001 0.00025 -0.00142 0.00078 0.00091 0.00012 -0.00014 0.00130 0.00069 0.00059 0.00032 0.00002 -0.00210 -0.00045 0.00002 0.00054 -0.00095 0.00005 -0.00052 -0.00058 0.00033 -0.00044 0.00010 0.00030 0.00018 0.00270 0.00230 0.00246 -0.00053 -0.00030 -0.00026 -0.00235 -0.00018 -0.00132 -0.00245 -0.00028 -0.00142 -0.00222 -0.00006 -0.00119 -0.00615 0.00697 -0.00133 -0.00196 0.00505 0.00368 0.00141 0.00008 0.00010 0.00132 0.00134 0.00099 0.00101 0.00041 0.00096 -0.00023 0.00032 0.00641 0.00498 -0.00037 -0.00004 0.00019 0.00119 0.00546 0.00446 -0.00468 -0.00615 0.01309 0.01374 0.01252 -0.01335 -0.01306 0.00097 -0.00131 0.00070 -0.00158 0.00128 0.00075 0.00091 0.00037 -0.00058 0.00007 0.00128 0.00193 -0.00707 -0.00964 2.68956 2.68324 2.65527 2.76390 3.40348 3.42961 1.81894 1.84217 1.84156 3.60704 2.60886 2.05073 1.84552 1.87362 3.30765 1.81841 3.54013 1.84810 3.69002 1.84127 3.45108 1.85491 1.83199 1.83810 1.81819 3.02191 1.90454 2.88672 1.94431 3.07764 1.89365 1.81811 1.84402 1.90208 1.89858 1.94414 1.90292 1.94707 1.86791 1.86598 1.86466 2.80425 2.76948 2.81764 2.70105 2.90314 2.77775 1.94477 1.82451 1.83207 2.01663 2.03310 1.79038 1.84207 1.87927 1.80667 1.86410 1.65850 2.19117 1.81847 1.85867 1.94206 1.82036 1.80351 1.92066 1.82744 1.97082 1.81872 1.87883 2.10989 1.93417 1.83182 1.86468 1.89762 2.19768 1.68114 1.86308 3.03894 2.99845 3.02252 3.02249 3.01751 3.12419 3.32721 3.19886 3.01255 3.26843 -2.43245 -0.35969 1.69509 2.44073 0.37068 -1.68855 1.08211 -3.01117 -1.13330 -1.04772 1.14219 3.02006 -3.12786 -0.93796 0.93991 -0.82025 0.88020 0.86326 -1.19133 -3.07835 -1.05394 2.07345 -0.38108 1.54322 1.74246 -2.61642 -2.26611 -0.34181 0.09280 2.07970 -1.86101 0.12589 -2.55877 -0.29845 -2.29075 -0.34544 0.13935 2.10687 1.26131 -3.01817 -1.06337 0.94520 -0.39309 -2.55315 1.50966 0.86401 -1.06045 -2.00519 1.89695 2.33433 -0.04672 -0.40953 -2.36672 1.49548 -0.46171 2.41235 -1.94946 -1.61089 0.31049 0.19055 2.46852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.004808 0.001250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.367112e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1132.3246901435 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) -0.0367140882 0.000000 1.423310 0.000000 1.419812 2.314455 0.000000 1.405019 2.299472 2.300393 0.000000 2.023524 2.625463 2.610684 3.157294 0.000000 3.647627 3.746999 4.691506 2.500103 5.186243 0.000000 3.285847 4.708004 3.148545 3.063922 3.697014 5.100607 0.000000 4.261483 4.764852 5.373895 3.111221 5.282476 1.892809 4.705396 0.000000 2.600517 1.800299 3.754474 2.493137 3.923523 2.449769 5.466769 3.765738 0.000000 4.005670 4.576602 4.752465 2.608836 5.583199 1.587209 4.361313 1.879438 3.747009 0.000000 4.134817 3.299047 5.298728 3.807379 5.309494 2.625410 6.791086 3.985164 1.556625 4.194614 0.000000 2.650137 3.977385 3.011078 2.775988 2.446090 4.814009 1.540587 4.326126 4.767400 4.509899 6.080267 0.000000 3.280313 3.125847 4.699878 3.089916 3.675185 2.864890 5.308578 2.909961 2.258655 3.981015 2.631217 4.218834 0.000000 2.617095 2.983035 3.937478 2.761647 2.413024 3.647180 4.195479 3.342215 3.009937 4.292609 3.931065 2.886135 1.544567 0.000000 4.506108 5.587746 4.905279 3.290425 5.686981 3.629244 3.098232 2.940822 5.345528 2.205741 6.124647 3.761848 5.156212 4.821933 0.000000 3.745082 4.808530 3.825643 2.615092 5.246075 3.555950 2.765659 3.638519 4.835284 2.309961 5.825840 3.643296 5.252500 4.891409 1.532481 0.000000 5.635577 6.818273 6.207187 4.819732 5.903889 5.327250 3.556466 3.793004 6.716823 4.363105 7.467135 3.695138 5.595909 4.878163 2.742572 4.012463 0.000000 4.147831 5.414634 4.647375 3.492101 4.439259 4.618310 2.095556 3.483760 5.588265 3.804735 6.579173 2.155481 4.726429 3.789858 2.358390 3.106538 1.590563 0.000000 3.942285 4.432702 5.213329 3.265286 4.321462 2.926595 4.581904 1.676190 3.725786 3.301347 4.114745 3.692704 1.991726 2.080249 3.878226 4.510084 3.790760 3.303137 0.000000 4.494084 5.346811 5.485675 3.545528 5.023306 3.393203 3.947461 1.676123 4.822534 2.941321 5.340097 3.527857 3.539057 3.276587 2.660475 3.728302 2.276272 2.197958 1.650895 0.000000 4.145290 5.318198 3.302566 3.840323 5.278814 5.745569 2.593849 6.013208 6.138290 4.831745 7.468250 3.902066 6.841395 6.067144 3.848576 2.638263 5.505718 4.307800 6.435679 5.799129 0.000000 2.609682 3.770356 1.815638 2.503866 3.911727 4.713689 2.237397 5.168169 4.703939 4.168567 6.117324 3.004285 5.491726 4.744222 3.741891 2.479728 5.373806 3.938930 5.400687 5.125951 1.555256 0.000000 1.462782 2.384012 2.383558 2.305871 0.962554 4.324348 3.115001 4.359800 3.398661 4.642339 4.783939 1.872903 3.086866 1.824277 4.772463 4.397929 5.132682 3.667918 3.518948 4.140260 4.784282 3.405434 0.000000 4.208757 4.547803 5.176101 2.910713 5.674573 0.974785 5.010959 1.382172 3.388758 0.991392 3.529640 4.883180 3.417593 4.045576 3.002920 3.257211 4.721921 4.251309 2.870490 2.896397 5.711162 4.888683 4.752322 0.000000 3.329519 2.733356 4.563080 2.910169 4.554446 1.968223 5.848965 3.236812 0.976657 3.478300 0.962269 5.140613 1.952036 3.116783 5.269944 4.997068 6.564582 5.628361 3.319668 4.491354 6.654178 5.304201 3.939898 2.888860 0.000000 3.411467 4.796317 3.580438 3.262093 3.405649 5.155457 0.974533 4.489826 5.481711 4.548891 6.745973 0.978008 4.933129 3.690468 3.330545 3.364298 3.091839 1.598934 4.073986 3.490886 3.567892 3.059032 2.833523 5.053092 5.788985 0.000000 3.378677 3.553526 4.758681 3.237804 3.379645 3.393446 4.888847 2.919803 3.064620 4.197284 3.598056 3.673342 0.974382 0.981706 4.962666 5.224170 4.959460 4.129630 1.527082 3.057670 6.734478 5.455367 2.787935 3.746034 2.863469 4.364567 0.000000 4.304041 5.268358 4.618735 3.011178 5.775915 3.246546 3.406721 3.091238 4.976507 1.751047 5.745885 4.121098 5.189744 5.013557 0.969472 0.972653 3.702201 3.136780 4.221670 3.285774 3.570189 3.421988 4.864571 2.709522 4.946907 3.819281 5.169494 0.000000 4.753966 5.911710 5.380318 3.873665 5.208653 4.428350 2.995474 3.020769 5.786721 3.502264 6.575506 3.080188 4.808318 4.139891 2.048484 3.233418 0.962163 1.007893 3.108268 1.628122 4.911881 4.609717 4.373488 3.881606 5.661840 2.601533 4.252460 2.952360 0.000000 4.499199 5.101290 5.656924 3.554091 5.105767 2.859682 4.644311 1.084431 4.291886 2.841892 4.579508 4.057485 2.874246 3.027845 3.281923 4.178826 3.262574 3.107436 1.029041 1.002202 6.366521 5.525882 4.233265 2.463274 3.806615 4.214412 2.546864 3.697748 2.620641 0.000000 3.348885 4.589047 2.749183 2.942403 4.543783 4.905410 1.908394 5.112145 5.324044 4.053635 6.649656 3.100433 5.900982 5.136291 3.165601 1.978159 4.824199 3.529762 5.479774 4.907930 0.962110 0.975798 3.953764 4.886140 5.800908 2.846414 5.781352 2.931348 4.142309 5.442776 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:1.2537,1.3378,.1016;2.6151,1.0936,-.2345;.912,2.66,-.2867;.4443,.4298,-.6015;1.5245,1.7193,2.0703;.733,-1.8332,-1.6243;-1.9315,1.8044,.7599;-.4754,-2.5313,-.3456;2.7045,-.5856,-.8773;-.795,-1.4823,-1.872;3.3399,-1.933,-1.329;-.8503,1.2563,1.7108;2.0149,-1.7419,.9362;1.301,-.6662,1.7841;-2.6393,-.6487,-.9951;-1.932,.5201,-1.6895;-3.5312,-1.2796,1.5204;-2.4237,-.1592,1.3018;.1135,-2.272,1.2021;-1.5042,-2.117,.9111;-2.1399,3.1396,-1.4541;-.7645,2.5896,-.9801;1.0082,1.1159,1.5265;-.1634,-2.2149,-1.6544;2.5528,-1.549,-.9303;-1.8192,1.2942,1.5826;1.4122,-1.6375,1.6947;-2.1797,-.412,-1.8153;-2.7454,-1.0678,1.0072;-.6951,-2.672,.707;-1.7148,2.3784,-1.0471; 0.5177815 0.4941215 0.3713998 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= 1.26D-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 -1012.99651305639 -1012.99651306 1 1.009874895729e+03 -4.666915321114e+03 1.511755936273e+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 84.12% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.50D+01 9.62D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.49D+00 1.85D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-02 1.37D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.74D-05 1.13D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-07 4.10D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.71D-10 7.33D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-13 3.18D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.46D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.525 -1.668 93.837 -0.480 -0.008 88.188 114.802 -0.068 111.607 -0.992 -0.028 107.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10785.600S Wed Mar 13 09:15:47 2024 -24.64513 -24.64470 -24.64002 -19.17966 -19.15897 -19.15646 -19.15549 -19.14120 -19.14046 -19.13513 -19.13108 -19.12159 -6.85685 -1.20067 -1.15715 -1.15500 -1.08788 -1.04831 -1.04674 -1.04271 -1.03500 -1.02802 -1.02021 -1.01199 -1.00809 -0.59260 -0.58198 -0.57477 -0.57249 -0.57094 -0.56866 -0.55477 -0.55146 -0.54281 -0.53104 -0.52743 -0.50541 -0.49881 -0.46288 -0.44831 -0.43925 -0.42999 -0.42638 -0.42183 -0.41651 -0.41118 -0.40562 -0.40369 -0.39133 -0.38613 -0.38181 -0.37301 -0.36580 -0.35541 -0.35390 -0.34882 -0.34091 -0.33855 -0.33105 -0.33056 -0.31681 -0.01859 0.00018 0.01136 0.01355 0.04703 0.06098 0.07033 0.07277 0.07811 0.09243 0.10037 0.10767 0.10980 0.12440 0.13091 0.13319 0.13637 0.14463 0.15585 0.15920 0.16527 0.16817 0.17351 0.18179 0.18440 0.18845 0.19225 0.19817 0.20235 0.20576 0.20735 0.21652 0.22305 0.22636 0.22823 0.23224 0.23660 0.24204 0.24412 0.25167 0.25601 0.26715 0.26980 0.27238 0.27702 0.28342 0.28512 0.29290 0.29461 0.30273 0.30761 0.30944 0.32900 0.32936 0.33852 0.34275 0.34864 0.35525 0.36741 0.37466 0.38560 0.40678 0.41713 0.42289 0.43213 0.43806 0.45551 0.46770 0.47621 0.48528 0.49134 0.50246 0.50492 0.51150 0.52669 0.53334 0.54070 0.54900 0.55613 0.56331 0.56670 0.57077 0.57531 0.58439 0.58754 0.60546 0.61354 0.62081 0.62905 0.63810 0.64449 0.65814 0.67039 0.67341 0.69822 0.78900 0.92473 0.93223 0.94771 0.95928 0.96719 0.97068 0.97337 0.98381 0.99157 0.99326 1.00612 1.00671 1.02024 1.02562 1.03132 1.03859 1.04506 1.05013 1.05431 1.06867 1.07488 1.08828 1.09214 1.11158 1.12196 1.13668 1.14098 1.16996 1.20441 1.23691 1.24714 1.25107 1.25603 1.28548 1.29093 1.29982 1.30451 1.31153 1.31960 1.32511 1.34740 1.35268 1.36789 1.37918 1.38618 1.39700 1.39850 1.40436 1.41122 1.42029 1.43859 1.44957 1.45227 1.46985 1.48995 1.50135 1.51462 1.52402 1.53501 1.54719 1.55602 1.57016 1.57416 1.59103 1.60392 1.61903 1.63856 1.65366 1.66484 1.67183 1.67590 1.69811 1.70266 1.72302 1.73513 1.73842 1.74649 1.76475 1.77673 1.78460 1.79359 1.81719 1.83913 1.86815 1.88770 1.90537 1.97826 2.01564 2.02651 2.03126 2.05528 2.12915 2.13629 2.15641 2.17917 2.18985 2.20475 2.23273 2.25281 2.26540 2.29189 2.30237 2.32506 2.35142 2.35582 2.38236 2.39183 2.42459 2.45343 2.45866 2.48631 2.49916 2.51704 2.60989 2.64069 2.64506 2.66024 2.68644 2.68840 2.71047 2.72355 2.76031 2.77589 2.80265 2.82322 2.84612 2.86322 2.92551 3.04430 3.07017 3.07368 3.07756 3.10722 3.11502 3.12295 3.13158 3.13656 3.14151 3.15097 3.16121 3.16739 3.17978 3.18861 3.20358 3.22658 3.27672 3.28269 3.29980 3.30090 3.32657 3.33269 3.34167 3.35360 3.36248 3.50171 3.52010 3.64075 3.66387 3.68486 3.70378 3.72059 3.73771 3.77102 3.78530 3.81109 3.81660 3.83631 3.84054 3.85450 3.86396 3.87008 3.88800 3.89575 3.90093 3.91071 3.92062 3.92452 3.92835 3.93278 3.93835 3.96660 3.97736 4.09874 4.23513 4.24783 4.37127 4.65475 4.69282 4.97238 4.98161 4.98344 4.98925 4.99687 5.02651 5.04737 5.13543 5.20183 5.30745 5.35889 5.37916 5.38612 5.41612 5.45170 5.46778 5.50124 5.55837 5.63194 5.63480 5.65502 5.66838 5.68637 5.70809 5.73378 5.74587 5.80153 6.34151 6.36787 6.40526 6.44540 6.46697 6.50442 6.57670 6.65829 6.68551 14.57439 49.88404 49.88844 49.89447 49.91120 49.92383 49.92665 49.93499 49.95446 49.97410 66.83612 66.84711 66.88258 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 0.726295 -0.357225 -0.346101 -0.357695 0.287523 0.354182 0.340896 0.474922 0.298279 0.402794 0.315562 0.343482 0.320398 0.353334 0.308555 0.366934 0.324459 0.439333 0.457393 0.441594 0.312234 0.293757 -0.737668 -0.645484 -0.684239 -0.642986 -0.626328 -0.629673 -0.801588 -0.646993 -0.685946 -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 0.726295 -0.357225 -0.346101 -0.357695 -0.450145 0.111492 -0.070397 0.041392 0.047404 0.045816 -0.037796 0.726916 -0.079955 -0.00000 -2.69327834e-01 1.56316692e-01 3.52201222e-01 9.75249335e+01 -1.66771124e+00 9.38366855e+01 -4.79560999e-01 -7.59097136e-03 8.81882791e+01 -5.3867 -4.4707 -0.0008 -0.0007 0.0005 4.1472 49.1163 63.8254 71.1403 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 49.1012 63.8249 71.1400 72.1563 83.0261 89.4234 97.2061 111.6147 117.7835 128.0610 132.6299 143.6836 155.7331 166.7450 174.8943 189.5578 197.6039 204.7212 218.7572 243.3288 273.6158 295.9457 313.8531 334.2587 341.0011 351.9412 361.1781 377.5669 387.9531 399.4415 430.5869 451.3598 479.9040 491.7407 501.0914 526.3244 549.8419 572.4229 574.4256 607.0601 633.1064 655.7685 662.0333 690.7489 711.1518 728.2855 746.2019 774.5417 805.6880 824.1310 865.7770 957.0700 982.7925 1015.7048 1021.5062 1040.9150 1046.6804 1137.3996 1173.0379 1422.0038 1627.5045 1635.7123 1649.5821 1656.6382 1700.2948 1715.1697 1730.0589 1766.0031 1863.2143 1882.5749 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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/ CONF73 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 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3.393203 3.947461 1.676123 4.822534 2.941321 5.340097 3.527857 3.539057 3.276587 2.660475 3.728302 2.276272 2.197958 1.650895 0.000000 4.145290 5.318198 3.302566 3.840323 5.278814 5.745569 2.593849 6.013208 6.138290 4.831745 7.468250 3.902066 6.841395 6.067144 3.848576 2.638263 5.505718 4.307800 6.435679 5.799129 0.000000 2.609682 3.770356 1.815638 2.503866 3.911727 4.713689 2.237397 5.168169 4.703939 4.168567 6.117324 3.004285 5.491726 4.744222 3.741891 2.479728 5.373806 3.938930 5.400687 5.125951 1.555256 0.000000 1.462782 2.384012 2.383558 2.305871 0.962554 4.324348 3.115001 4.359800 3.398661 4.642339 4.783939 1.872903 3.086866 1.824277 4.772463 4.397929 5.132682 3.667918 3.518948 4.140260 4.784282 3.405434 0.000000 4.208757 4.547803 5.176101 2.910713 5.674573 0.974785 5.010959 1.382172 3.388758 0.991392 3.529640 4.883180 3.417593 4.045576 3.002920 3.257211 4.721921 4.251309 2.870490 2.896397 5.711162 4.888683 4.752322 0.000000 3.329519 2.733356 4.563080 2.910169 4.554446 1.968223 5.848965 3.236812 0.976657 3.478300 0.962269 5.140613 1.952036 3.116783 5.269944 4.997068 6.564582 5.628361 3.319668 4.491354 6.654178 5.304201 3.939898 2.888860 0.000000 3.411467 4.796317 3.580438 3.262093 3.405649 5.155457 0.974533 4.489826 5.481711 4.548891 6.745973 0.978008 4.933129 3.690468 3.330545 3.364298 3.091839 1.598934 4.073986 3.490886 3.567892 3.059032 2.833523 5.053092 5.788985 0.000000 3.378677 3.553526 4.758681 3.237804 3.379645 3.393446 4.888847 2.919803 3.064620 4.197284 3.598056 3.673342 0.974382 0.981706 4.962666 5.224170 4.959460 4.129630 1.527082 3.057670 6.734478 5.455367 2.787935 3.746034 2.863469 4.364567 0.000000 4.304041 5.268358 4.618735 3.011178 5.775915 3.246546 3.406721 3.091238 4.976507 1.751047 5.745885 4.121098 5.189744 5.013557 0.969472 0.972653 3.702201 3.136780 4.221670 3.285774 3.570189 3.421988 4.864571 2.709522 4.946907 3.819281 5.169494 0.000000 4.753966 5.911710 5.380318 3.873665 5.208653 4.428350 2.995474 3.020769 5.786721 3.502264 6.575506 3.080188 4.808318 4.139891 2.048484 3.233418 0.962163 1.007893 3.108268 1.628122 4.911881 4.609717 4.373488 3.881606 5.661840 2.601533 4.252460 2.952360 0.000000 4.499199 5.101290 5.656924 3.554091 5.105767 2.859682 4.644311 1.084431 4.291886 2.841892 4.579508 4.057485 2.874246 3.027845 3.281923 4.178826 3.262574 3.107436 1.029041 1.002202 6.366521 5.525882 4.233265 2.463274 3.806615 4.214412 2.546864 3.697748 2.620641 0.000000 3.348885 4.589047 2.749183 2.942403 4.543783 4.905410 1.908394 5.112145 5.324044 4.053635 6.649656 3.100433 5.900982 5.136291 3.165601 1.978159 4.824199 3.529762 5.479774 4.907930 0.962110 0.975798 3.953764 4.886140 5.800908 2.846414 5.781352 2.931348 4.142309 5.442776 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:1.2537,1.3378,.1016;2.6151,1.0936,-.2345;.912,2.66,-.2867;.4443,.4298,-.6015;1.5245,1.7193,2.0703;.733,-1.8332,-1.6243;-1.9315,1.8044,.7599;-.4754,-2.5313,-.3456;2.7045,-.5856,-.8773;-.795,-1.4823,-1.872;3.3399,-1.933,-1.329;-.8503,1.2563,1.7108;2.0149,-1.7419,.9362;1.301,-.6662,1.7841;-2.6393,-.6487,-.9951;-1.932,.5201,-1.6895;-3.5312,-1.2796,1.5204;-2.4237,-.1592,1.3018;.1135,-2.272,1.2021;-1.5042,-2.117,.9111;-2.1399,3.1396,-1.4541;-.7645,2.5896,-.9801;1.0082,1.1159,1.5265;-.1634,-2.2149,-1.6544;2.5528,-1.549,-.9303;-1.8192,1.2942,1.5826;1.4122,-1.6375,1.6947;-2.1797,-.412,-1.8153;-2.7454,-1.0678,1.0072;-.6951,-2.672,.707;-1.7148,2.3784,-1.0471; 0.5177815 0.4941215 0.3713998 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= 1.26D-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 -1012.99651305638 -1012.99651306 1 1.009874885063e+03 -4.666915318010e+03 1.511755943836e+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. PT98.300S Wed Mar 13 09:16:00 2024 -24.64513 -24.64470 -24.64002 -19.17966 -19.15897 -19.15646 -19.15549 -19.14120 -19.14046 -19.13513 -19.13108 -19.12159 -6.85685 -1.20067 -1.15715 -1.15500 -1.08788 -1.04831 -1.04674 -1.04271 -1.03500 -1.02802 -1.02021 -1.01199 -1.00809 -0.59260 -0.58198 -0.57477 -0.57249 -0.57094 -0.56866 -0.55477 -0.55146 -0.54281 -0.53104 -0.52743 -0.50541 -0.49881 -0.46288 -0.44831 -0.43925 -0.42999 -0.42638 -0.42183 -0.41651 -0.41118 -0.40562 -0.40369 -0.39133 -0.38613 -0.38181 -0.37301 -0.36580 -0.35541 -0.35390 -0.34882 -0.34091 -0.33855 -0.33105 -0.33056 -0.31681 -0.01859 0.00018 0.01136 0.01355 0.04703 0.06098 0.07033 0.07277 0.07811 0.09243 0.10037 0.10767 0.10980 0.12440 0.13091 0.13319 0.13637 0.14463 0.15585 0.15920 0.16527 0.16817 0.17351 0.18179 0.18440 0.18845 0.19225 0.19817 0.20235 0.20576 0.20735 0.21652 0.22305 0.22636 0.22823 0.23224 0.23660 0.24204 0.24412 0.25167 0.25601 0.26715 0.26980 0.27238 0.27702 0.28342 0.28512 0.29290 0.29461 0.30273 0.30761 0.30944 0.32900 0.32936 0.33852 0.34275 0.34864 0.35525 0.36741 0.37466 0.38560 0.40678 0.41713 0.42289 0.43213 0.43806 0.45551 0.46770 0.47621 0.48528 0.49134 0.50246 0.50492 0.51150 0.52669 0.53334 0.54070 0.54900 0.55613 0.56331 0.56670 0.57077 0.57531 0.58439 0.58754 0.60546 0.61354 0.62081 0.62905 0.63810 0.64449 0.65814 0.67039 0.67341 0.69822 0.78900 0.92473 0.93223 0.94771 0.95928 0.96719 0.97068 0.97337 0.98381 0.99157 0.99326 1.00612 1.00671 1.02024 1.02562 1.03132 1.03859 1.04506 1.05013 1.05431 1.06867 1.07488 1.08828 1.09214 1.11158 1.12196 1.13668 1.14098 1.16996 1.20441 1.23691 1.24714 1.25107 1.25603 1.28548 1.29093 1.29982 1.30451 1.31153 1.31960 1.32511 1.34740 1.35268 1.36789 1.37918 1.38618 1.39700 1.39850 1.40436 1.41122 1.42029 1.43859 1.44957 1.45227 1.46985 1.48995 1.50135 1.51462 1.52402 1.53501 1.54719 1.55602 1.57016 1.57416 1.59103 1.60392 1.61903 1.63856 1.65366 1.66484 1.67183 1.67590 1.69811 1.70266 1.72302 1.73513 1.73842 1.74649 1.76475 1.77673 1.78460 1.79359 1.81719 1.83913 1.86815 1.88770 1.90537 1.97826 2.01564 2.02651 2.03126 2.05528 2.12915 2.13629 2.15641 2.17917 2.18985 2.20475 2.23273 2.25281 2.26540 2.29189 2.30237 2.32506 2.35142 2.35582 2.38236 2.39183 2.42459 2.45343 2.45866 2.48631 2.49916 2.51704 2.60989 2.64069 2.64506 2.66024 2.68644 2.68840 2.71047 2.72355 2.76031 2.77589 2.80265 2.82322 2.84612 2.86322 2.92551 3.04430 3.07017 3.07368 3.07756 3.10722 3.11502 3.12295 3.13158 3.13656 3.14151 3.15097 3.16121 3.16739 3.17978 3.18861 3.20358 3.22658 3.27672 3.28268 3.29980 3.30090 3.32657 3.33269 3.34167 3.35360 3.36248 3.50171 3.52010 3.64075 3.66387 3.68486 3.70378 3.72059 3.73771 3.77102 3.78530 3.81109 3.81660 3.83631 3.84054 3.85450 3.86396 3.87008 3.88800 3.89575 3.90093 3.91071 3.92062 3.92452 3.92835 3.93278 3.93835 3.96660 3.97736 4.09874 4.23513 4.24783 4.37127 4.65475 4.69283 4.97238 4.98161 4.98344 4.98925 4.99687 5.02651 5.04737 5.13543 5.20183 5.30745 5.35889 5.37916 5.38611 5.41612 5.45170 5.46778 5.50124 5.55837 5.63194 5.63480 5.65502 5.66838 5.68637 5.70809 5.73378 5.74587 5.80153 6.34151 6.36787 6.40526 6.44540 6.46697 6.50442 6.57670 6.65829 6.68551 14.57439 49.88404 49.88844 49.89447 49.91120 49.92383 49.92665 49.93499 49.95446 49.97410 66.83612 66.84711 66.88258 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 0.726295 -0.357225 -0.346101 -0.357695 0.287523 0.354182 0.340896 0.474922 0.298279 0.402794 0.315562 0.343482 0.320398 0.353334 0.308555 0.366934 0.324459 0.439333 0.457393 0.441594 0.312233 0.293757 -0.737669 -0.645484 -0.684238 -0.642986 -0.626328 -0.629673 -0.801588 -0.646992 -0.685946 -0.00000 -0.6846 0.3973 0.8952 1.1949 -67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122 9.6899 -3.4364 -6.2535 -7.9773 -6.6368 -2.9122 -2.4418 44.7426 3.4628 -14.9543 -28.3659 3.0651 16.3554 22.7311 -13.7058 45.8387 -1296.4048 -1491.4108 -819.0127 -58.4902 -147.1517 -107.5205 -53.2590 -41.2485 -17.5920 -415.9760 -365.4419 -375.7449 -12.0453 25.2357 18.5299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9965131 RMSD=4.241e-09 Dipole=0.2887272,-0.0563263,-0.3667185 Quadrupole=-8.949174,1.2404334,7.7087406,-0.3048032,-2.6594623,5.1519626 PG=C01 [X(B1F3H18O9)] 0 1.0887437136 -0.6841287315 1.2149296746 0 1.0752499713 -0.2164700675 2.5591484248 0 1.3751767472 -2.0747456106 1.2124640874 0 -0.1813096626 -0.4766389583 0.6510236202 0 2.9457789395 -0.0472158755 0.7246106748 0 -2.1095394358 1.0624994243 1.0553694158 0 0.9624924053 -1.7470826513 -1.8916727565 0 -1.7913935379 1.8549689867 -0.6338615153 0 -0.2976508664 0.9396042406 2.6995482806 0 -2.5556172315 0.1945810683 -0.1964146621 0 -1.1885955627 2.0661090754 3.2997860307 0 1.7431047371 -0.5349127938 -1.3488122991 0 0.3556129077 2.513209112 1.2168017935 0 1.3996790069 1.7683933108 0.3560682902 0 -1.9348934472 -0.6750579908 -2.1261094778 0 -1.6782965881 -1.755536588 -1.0700682259 0 -0.4992267641 0.7072117025 -4.0102259411 0 0.2267661648 0.0003331132 -2.7841965648 0 -0.2465205321 2.5035767542 -0.6817020088 0 -0.8556129101 1.7543840975 -2.0207957578 0 -0.1718746248 -3.921310714 -1.0466891064 0 0.3081111431 -2.830922497 -0.0469446939 0 2.0463836499 0.0631557977 0.3999310311 0 -2.5874662459 1.0997984471 0.2066056379 0 -0.8891642085 1.6820394514 2.4698506477 0 1.3864976597 -0.9168106429 -2.1755433253 0 0.849040561 2.5807988602 0.3793168024 0 -2.33895171 -1.1008028265 -1.354517589 0 -0.5778958438 0.5376726069 -3.0663906286 0 -1.0825019997 2.3758603119 -1.2680027367 0 -0.1251024361 -2.9700864129 -0.9101601225 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:1.0887,-.6841,1.2149;1.0753,-.2165,2.5591;1.3752,-2.0747,1.2125;-.1813,-.4766,.651;2.9458,-.0472,.7246;-2.1095,1.0625,1.0554;.9625,-1.7471,-1.8917;-1.7914,1.855,-.6339;-.2977,.9396,2.6995;-2.5556,.1946,-.1964;-1.1886,2.0661,3.2998;1.7431,-.5349,-1.3488;.3556,2.5132,1.2168;1.3997,1.7684,.3561;-1.9349,-.6751,-2.1261;-1.6783,-1.7555,-1.0701;-.4992,.7072,-4.0102;.2268,.0003,-2.7842;-.2465,2.5036,-.6817;-.8556,1.7544,-2.0208;-.1719,-3.9213,-1.0467;.3081,-2.8309,-.0469;2.0464,.0632,.3999;-2.5875,1.0998,.2066;-.8892,1.682,2.4699;1.3865,-.9168,-2.1755;.849,2.5808,.3793;-2.339,-1.1008,-1.3545;-.5779,.5377,-3.0664;-1.0825,2.3759,-1.268;-.1251,-2.9701,-.9102; 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/ CONF73 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 1132.3246901435 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) -0.0367140882 0.000000 1.423310 0.000000 1.419812 2.314455 0.000000 1.405019 2.299472 2.300393 0.000000 2.023524 2.625463 2.610684 3.157294 0.000000 3.647627 3.746999 4.691506 2.500103 5.186243 0.000000 3.285847 4.708004 3.148545 3.063922 3.697014 5.100607 0.000000 4.261483 4.764852 5.373895 3.111221 5.282476 1.892809 4.705396 0.000000 2.600517 1.800299 3.754474 2.493137 3.923523 2.449769 5.466769 3.765738 0.000000 4.005670 4.576602 4.752465 2.608836 5.583199 1.587209 4.361313 1.879438 3.747009 0.000000 4.134817 3.299047 5.298728 3.807379 5.309494 2.625410 6.791086 3.985164 1.556625 4.194614 0.000000 2.650137 3.977385 3.011078 2.775988 2.446090 4.814009 1.540587 4.326126 4.767400 4.509899 6.080267 0.000000 3.280313 3.125847 4.699878 3.089916 3.675185 2.864890 5.308578 2.909961 2.258655 3.981015 2.631217 4.218834 0.000000 2.617095 2.983035 3.937478 2.761647 2.413024 3.647180 4.195479 3.342215 3.009937 4.292609 3.931065 2.886135 1.544567 0.000000 4.506108 5.587746 4.905279 3.290425 5.686981 3.629244 3.098232 2.940822 5.345528 2.205741 6.124647 3.761848 5.156212 4.821933 0.000000 3.745082 4.808530 3.825643 2.615092 5.246075 3.555950 2.765659 3.638519 4.835284 2.309961 5.825840 3.643296 5.252500 4.891409 1.532481 0.000000 5.635577 6.818273 6.207187 4.819732 5.903889 5.327250 3.556466 3.793004 6.716823 4.363105 7.467135 3.695138 5.595909 4.878163 2.742572 4.012463 0.000000 4.147831 5.414634 4.647375 3.492101 4.439259 4.618310 2.095556 3.483760 5.588265 3.804735 6.579173 2.155481 4.726429 3.789858 2.358390 3.106538 1.590563 0.000000 3.942285 4.432702 5.213329 3.265286 4.321462 2.926595 4.581904 1.676190 3.725786 3.301347 4.114745 3.692704 1.991726 2.080249 3.878226 4.510084 3.790760 3.303137 0.000000 4.494084 5.346811 5.485675 3.545528 5.023306 3.393203 3.947461 1.676123 4.822534 2.941321 5.340097 3.527857 3.539057 3.276587 2.660475 3.728302 2.276272 2.197958 1.650895 0.000000 4.145290 5.318198 3.302566 3.840323 5.278814 5.745569 2.593849 6.013208 6.138290 4.831745 7.468250 3.902066 6.841395 6.067144 3.848576 2.638263 5.505718 4.307800 6.435679 5.799129 0.000000 2.609682 3.770356 1.815638 2.503866 3.911727 4.713689 2.237397 5.168169 4.703939 4.168567 6.117324 3.004285 5.491726 4.744222 3.741891 2.479728 5.373806 3.938930 5.400687 5.125951 1.555256 0.000000 1.462782 2.384012 2.383558 2.305871 0.962554 4.324348 3.115001 4.359800 3.398661 4.642339 4.783939 1.872903 3.086866 1.824277 4.772463 4.397929 5.132682 3.667918 3.518948 4.140260 4.784282 3.405434 0.000000 4.208757 4.547803 5.176101 2.910713 5.674573 0.974785 5.010959 1.382172 3.388758 0.991392 3.529640 4.883180 3.417593 4.045576 3.002920 3.257211 4.721921 4.251309 2.870490 2.896397 5.711162 4.888683 4.752322 0.000000 3.329519 2.733356 4.563080 2.910169 4.554446 1.968223 5.848965 3.236812 0.976657 3.478300 0.962269 5.140613 1.952036 3.116783 5.269944 4.997068 6.564582 5.628361 3.319668 4.491354 6.654178 5.304201 3.939898 2.888860 0.000000 3.411467 4.796317 3.580438 3.262093 3.405649 5.155457 0.974533 4.489826 5.481711 4.548891 6.745973 0.978008 4.933129 3.690468 3.330545 3.364298 3.091839 1.598934 4.073986 3.490886 3.567892 3.059032 2.833523 5.053092 5.788985 0.000000 3.378677 3.553526 4.758681 3.237804 3.379645 3.393446 4.888847 2.919803 3.064620 4.197284 3.598056 3.673342 0.974382 0.981706 4.962666 5.224170 4.959460 4.129630 1.527082 3.057670 6.734478 5.455367 2.787935 3.746034 2.863469 4.364567 0.000000 4.304041 5.268358 4.618735 3.011178 5.775915 3.246546 3.406721 3.091238 4.976507 1.751047 5.745885 4.121098 5.189744 5.013557 0.969472 0.972653 3.702201 3.136780 4.221670 3.285774 3.570189 3.421988 4.864571 2.709522 4.946907 3.819281 5.169494 0.000000 4.753966 5.911710 5.380318 3.873665 5.208653 4.428350 2.995474 3.020769 5.786721 3.502264 6.575506 3.080188 4.808318 4.139891 2.048484 3.233418 0.962163 1.007893 3.108268 1.628122 4.911881 4.609717 4.373488 3.881606 5.661840 2.601533 4.252460 2.952360 0.000000 4.499199 5.101290 5.656924 3.554091 5.105767 2.859682 4.644311 1.084431 4.291886 2.841892 4.579508 4.057485 2.874246 3.027845 3.281923 4.178826 3.262574 3.107436 1.029041 1.002202 6.366521 5.525882 4.233265 2.463274 3.806615 4.214412 2.546864 3.697748 2.620641 0.000000 3.348885 4.589047 2.749183 2.942403 4.543783 4.905410 1.908394 5.112145 5.324044 4.053635 6.649656 3.100433 5.900982 5.136291 3.165601 1.978159 4.824199 3.529762 5.479774 4.907930 0.962110 0.975798 3.953764 4.886140 5.800908 2.846414 5.781352 2.931348 4.142309 5.442776 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:1.2537,1.3378,.1016;2.6151,1.0936,-.2345;.912,2.66,-.2867;.4443,.4298,-.6015;1.5245,1.7193,2.0703;.733,-1.8332,-1.6243;-1.9315,1.8044,.7599;-.4754,-2.5313,-.3456;2.7045,-.5856,-.8773;-.795,-1.4823,-1.872;3.3399,-1.933,-1.329;-.8503,1.2563,1.7108;2.0149,-1.7419,.9362;1.301,-.6662,1.7841;-2.6393,-.6487,-.9951;-1.932,.5201,-1.6895;-3.5312,-1.2796,1.5204;-2.4237,-.1592,1.3018;.1135,-2.272,1.2021;-1.5042,-2.117,.9111;-2.1399,3.1396,-1.4541;-.7645,2.5896,-.9801;1.0082,1.1159,1.5265;-.1634,-2.2149,-1.6544;2.5528,-1.549,-.9303;-1.8192,1.2942,1.5826;1.4122,-1.6375,1.6947;-2.1797,-.412,-1.8153;-2.7454,-1.0678,1.0072;-.6951,-2.672,.707;-1.7148,2.3784,-1.0471; 0.5177815 0.4941215 0.3713998 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= 1.26D-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 -1012.99651305638 -1012.99651306 1 1.009874885063e+03 -4.666915318010e+03 1.511755943836e+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. PT5840.300S Wed Mar 13 09:29:57 2024 -24.64513 -24.64470 -24.64002 -19.17966 -19.15897 -19.15646 -19.15549 -19.14120 -19.14046 -19.13513 -19.13108 -19.12159 -6.85685 -1.20067 -1.15715 -1.15500 -1.08788 -1.04831 -1.04674 -1.04271 -1.03500 -1.02802 -1.02021 -1.01199 -1.00809 -0.59260 -0.58198 -0.57477 -0.57249 -0.57094 -0.56866 -0.55477 -0.55146 -0.54281 -0.53104 -0.52743 -0.50541 -0.49881 -0.46288 -0.44831 -0.43925 -0.42999 -0.42638 -0.42183 -0.41651 -0.41118 -0.40562 -0.40369 -0.39133 -0.38613 -0.38181 -0.37301 -0.36580 -0.35541 -0.35390 -0.34882 -0.34091 -0.33855 -0.33105 -0.33056 -0.31681 -0.01859 0.00018 0.01136 0.01355 0.04703 0.06098 0.07033 0.07277 0.07811 0.09243 0.10037 0.10767 0.10980 0.12440 0.13091 0.13319 0.13637 0.14463 0.15585 0.15920 0.16527 0.16817 0.17351 0.18179 0.18440 0.18845 0.19225 0.19817 0.20235 0.20576 0.20735 0.21652 0.22305 0.22636 0.22823 0.23224 0.23660 0.24204 0.24412 0.25167 0.25601 0.26715 0.26980 0.27238 0.27702 0.28342 0.28512 0.29290 0.29461 0.30273 0.30761 0.30944 0.32900 0.32936 0.33852 0.34275 0.34864 0.35525 0.36741 0.37466 0.38560 0.40678 0.41713 0.42289 0.43213 0.43806 0.45551 0.46770 0.47621 0.48528 0.49134 0.50246 0.50492 0.51150 0.52669 0.53334 0.54070 0.54900 0.55613 0.56331 0.56670 0.57077 0.57531 0.58439 0.58754 0.60546 0.61354 0.62081 0.62905 0.63810 0.64449 0.65814 0.67039 0.67341 0.69822 0.78900 0.92473 0.93223 0.94771 0.95928 0.96719 0.97068 0.97337 0.98381 0.99157 0.99326 1.00612 1.00671 1.02024 1.02562 1.03132 1.03859 1.04506 1.05013 1.05431 1.06867 1.07488 1.08828 1.09214 1.11158 1.12196 1.13668 1.14098 1.16996 1.20441 1.23691 1.24714 1.25107 1.25603 1.28548 1.29093 1.29982 1.30451 1.31153 1.31960 1.32511 1.34740 1.35268 1.36789 1.37918 1.38618 1.39700 1.39850 1.40436 1.41122 1.42029 1.43859 1.44957 1.45227 1.46985 1.48995 1.50135 1.51462 1.52402 1.53501 1.54719 1.55602 1.57016 1.57416 1.59103 1.60392 1.61903 1.63856 1.65366 1.66484 1.67183 1.67590 1.69811 1.70266 1.72302 1.73513 1.73842 1.74649 1.76475 1.77673 1.78460 1.79359 1.81719 1.83913 1.86815 1.88770 1.90537 1.97826 2.01564 2.02651 2.03126 2.05528 2.12915 2.13629 2.15641 2.17917 2.18985 2.20475 2.23273 2.25281 2.26540 2.29189 2.30237 2.32506 2.35142 2.35582 2.38236 2.39183 2.42459 2.45343 2.45866 2.48631 2.49916 2.51704 2.60989 2.64069 2.64506 2.66024 2.68644 2.68840 2.71047 2.72355 2.76031 2.77589 2.80265 2.82322 2.84612 2.86322 2.92551 3.04430 3.07017 3.07368 3.07756 3.10722 3.11502 3.12295 3.13158 3.13656 3.14151 3.15097 3.16121 3.16739 3.17978 3.18861 3.20358 3.22658 3.27672 3.28268 3.29980 3.30090 3.32657 3.33269 3.34167 3.35360 3.36248 3.50171 3.52010 3.64075 3.66387 3.68486 3.70378 3.72059 3.73771 3.77102 3.78530 3.81109 3.81660 3.83631 3.84054 3.85450 3.86396 3.87008 3.88800 3.89575 3.90093 3.91071 3.92062 3.92452 3.92835 3.93278 3.93835 3.96660 3.97736 4.09874 4.23513 4.24783 4.37127 4.65475 4.69283 4.97238 4.98161 4.98344 4.98925 4.99687 5.02651 5.04737 5.13543 5.20183 5.30745 5.35889 5.37916 5.38611 5.41612 5.45170 5.46778 5.50124 5.55837 5.63194 5.63480 5.65502 5.66838 5.68637 5.70809 5.73378 5.74587 5.80153 6.34151 6.36787 6.40526 6.44540 6.46697 6.50442 6.57670 6.65829 6.68551 14.57439 49.88404 49.88844 49.89447 49.91120 49.92383 49.92665 49.93499 49.95446 49.97410 66.83612 66.84711 66.88258 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 0.726295 -0.357225 -0.346101 -0.357695 0.287523 0.354182 0.340896 0.474922 0.298279 0.402794 0.315562 0.343482 0.320398 0.353334 0.308555 0.366934 0.324459 0.439333 0.457393 0.441594 0.312233 0.293757 -0.737669 -0.645484 -0.684238 -0.642986 -0.626328 -0.629673 -0.801588 -0.646992 -0.685946 -0.00000 -0.6846 0.3973 0.8952 1.1949 -67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122 9.6899 -3.4364 -6.2535 -7.9773 -6.6368 -2.9122 -2.4418 44.7426 3.4628 -14.9543 -28.3659 3.0651 16.3554 22.7311 -13.7058 45.8387 -1296.4048 -1491.4108 -819.0127 -58.4902 -147.1517 -107.5205 -53.2590 -41.2485 -17.5920 -415.9760 -365.4419 -375.7449 -12.0453 25.2357 18.5299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9965131 RMSD=4.240e-09 Dipole=0.2887272,-0.0563263,-0.3667185 Quadrupole=-8.949174,1.2404334,7.7087406,-0.3048032,-2.6594623,5.1519626 PG=C01 [X(B1F3H18O9)] 0 1.0887437136 -0.6841287315 1.2149296746 0 1.0752499713 -0.2164700675 2.5591484248 0 1.3751767472 -2.0747456106 1.2124640874 0 -0.1813096626 -0.4766389583 0.6510236202 0 2.9457789395 -0.0472158755 0.7246106748 0 -2.1095394358 1.0624994243 1.0553694158 0 0.9624924053 -1.7470826513 -1.8916727565 0 -1.7913935379 1.8549689867 -0.6338615153 0 -0.2976508664 0.9396042406 2.6995482806 0 -2.5556172315 0.1945810683 -0.1964146621 0 -1.1885955627 2.0661090754 3.2997860307 0 1.7431047371 -0.5349127938 -1.3488122991 0 0.3556129077 2.513209112 1.2168017935 0 1.3996790069 1.7683933108 0.3560682902 0 -1.9348934472 -0.6750579908 -2.1261094778 0 -1.6782965881 -1.755536588 -1.0700682259 0 -0.4992267641 0.7072117025 -4.0102259411 0 0.2267661648 0.0003331132 -2.7841965648 0 -0.2465205321 2.5035767542 -0.6817020088 0 -0.8556129101 1.7543840975 -2.0207957578 0 -0.1718746248 -3.921310714 -1.0466891064 0 0.3081111431 -2.830922497 -0.0469446939 0 2.0463836499 0.0631557977 0.3999310311 0 -2.5874662459 1.0997984471 0.2066056379 0 -0.8891642085 1.6820394514 2.4698506477 0 1.3864976597 -0.9168106429 -2.1755433253 0 0.849040561 2.5807988602 0.3793168024 0 -2.33895171 -1.1008028265 -1.354517589 0 -0.5778958438 0.5376726069 -3.0663906286 0 -1.0825019997 2.3758603119 -1.2680027367 0 -0.1251024361 -2.9700864129 -0.9101601225 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=checkguess=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:1.0887,-.6841,1.2149;1.0753,-.2165,2.5591;1.3752,-2.0747,1.2125;-.1813,-.4766,.651;2.9458,-.0472,.7246;-2.1095,1.0625,1.0554;.9625,-1.7471,-1.8917;-1.7914,1.855,-.6339;-.2977,.9396,2.6995;-2.5556,.1946,-.1964;-1.1886,2.0661,3.2998;1.7431,-.5349,-1.3488;.3556,2.5132,1.2168;1.3997,1.7684,.3561;-1.9349,-.6751,-2.1261;-1.6783,-1.7555,-1.0701;-.4992,.7072,-4.0102;.2268,.0003,-2.7842;-.2465,2.5036,-.6817;-.8556,1.7544,-2.0208;-.1719,-3.9213,-1.0467;.3081,-2.8309,-.0469;2.0464,.0632,.3999;-2.5875,1.0998,.2066;-.8892,1.682,2.4699;1.3865,-.9168,-2.1755;.849,2.5808,.3793;-2.339,-1.1008,-1.3545;-.5779,.5377,-3.0664;-1.0825,2.3759,-1.268;-.1251,-2.9701,-.9102; 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/ CONF73 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 1132.3246901435 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) -0.0367140882 0.000000 1.423310 0.000000 1.419812 2.314455 0.000000 1.405019 2.299472 2.300393 0.000000 2.023524 2.625463 2.610684 3.157294 0.000000 3.647627 3.746999 4.691506 2.500103 5.186243 0.000000 3.285847 4.708004 3.148545 3.063922 3.697014 5.100607 0.000000 4.261483 4.764852 5.373895 3.111221 5.282476 1.892809 4.705396 0.000000 2.600517 1.800299 3.754474 2.493137 3.923523 2.449769 5.466769 3.765738 0.000000 4.005670 4.576602 4.752465 2.608836 5.583199 1.587209 4.361313 1.879438 3.747009 0.000000 4.134817 3.299047 5.298728 3.807379 5.309494 2.625410 6.791086 3.985164 1.556625 4.194614 0.000000 2.650137 3.977385 3.011078 2.775988 2.446090 4.814009 1.540587 4.326126 4.767400 4.509899 6.080267 0.000000 3.280313 3.125847 4.699878 3.089916 3.675185 2.864890 5.308578 2.909961 2.258655 3.981015 2.631217 4.218834 0.000000 2.617095 2.983035 3.937478 2.761647 2.413024 3.647180 4.195479 3.342215 3.009937 4.292609 3.931065 2.886135 1.544567 0.000000 4.506108 5.587746 4.905279 3.290425 5.686981 3.629244 3.098232 2.940822 5.345528 2.205741 6.124647 3.761848 5.156212 4.821933 0.000000 3.745082 4.808530 3.825643 2.615092 5.246075 3.555950 2.765659 3.638519 4.835284 2.309961 5.825840 3.643296 5.252500 4.891409 1.532481 0.000000 5.635577 6.818273 6.207187 4.819732 5.903889 5.327250 3.556466 3.793004 6.716823 4.363105 7.467135 3.695138 5.595909 4.878163 2.742572 4.012463 0.000000 4.147831 5.414634 4.647375 3.492101 4.439259 4.618310 2.095556 3.483760 5.588265 3.804735 6.579173 2.155481 4.726429 3.789858 2.358390 3.106538 1.590563 0.000000 3.942285 4.432702 5.213329 3.265286 4.321462 2.926595 4.581904 1.676190 3.725786 3.301347 4.114745 3.692704 1.991726 2.080249 3.878226 4.510084 3.790760 3.303137 0.000000 4.494084 5.346811 5.485675 3.545528 5.023306 3.393203 3.947461 1.676123 4.822534 2.941321 5.340097 3.527857 3.539057 3.276587 2.660475 3.728302 2.276272 2.197958 1.650895 0.000000 4.145290 5.318198 3.302566 3.840323 5.278814 5.745569 2.593849 6.013208 6.138290 4.831745 7.468250 3.902066 6.841395 6.067144 3.848576 2.638263 5.505718 4.307800 6.435679 5.799129 0.000000 2.609682 3.770356 1.815638 2.503866 3.911727 4.713689 2.237397 5.168169 4.703939 4.168567 6.117324 3.004285 5.491726 4.744222 3.741891 2.479728 5.373806 3.938930 5.400687 5.125951 1.555256 0.000000 1.462782 2.384012 2.383558 2.305871 0.962554 4.324348 3.115001 4.359800 3.398661 4.642339 4.783939 1.872903 3.086866 1.824277 4.772463 4.397929 5.132682 3.667918 3.518948 4.140260 4.784282 3.405434 0.000000 4.208757 4.547803 5.176101 2.910713 5.674573 0.974785 5.010959 1.382172 3.388758 0.991392 3.529640 4.883180 3.417593 4.045576 3.002920 3.257211 4.721921 4.251309 2.870490 2.896397 5.711162 4.888683 4.752322 0.000000 3.329519 2.733356 4.563080 2.910169 4.554446 1.968223 5.848965 3.236812 0.976657 3.478300 0.962269 5.140613 1.952036 3.116783 5.269944 4.997068 6.564582 5.628361 3.319668 4.491354 6.654178 5.304201 3.939898 2.888860 0.000000 3.411467 4.796317 3.580438 3.262093 3.405649 5.155457 0.974533 4.489826 5.481711 4.548891 6.745973 0.978008 4.933129 3.690468 3.330545 3.364298 3.091839 1.598934 4.073986 3.490886 3.567892 3.059032 2.833523 5.053092 5.788985 0.000000 3.378677 3.553526 4.758681 3.237804 3.379645 3.393446 4.888847 2.919803 3.064620 4.197284 3.598056 3.673342 0.974382 0.981706 4.962666 5.224170 4.959460 4.129630 1.527082 3.057670 6.734478 5.455367 2.787935 3.746034 2.863469 4.364567 0.000000 4.304041 5.268358 4.618735 3.011178 5.775915 3.246546 3.406721 3.091238 4.976507 1.751047 5.745885 4.121098 5.189744 5.013557 0.969472 0.972653 3.702201 3.136780 4.221670 3.285774 3.570189 3.421988 4.864571 2.709522 4.946907 3.819281 5.169494 0.000000 4.753966 5.911710 5.380318 3.873665 5.208653 4.428350 2.995474 3.020769 5.786721 3.502264 6.575506 3.080188 4.808318 4.139891 2.048484 3.233418 0.962163 1.007893 3.108268 1.628122 4.911881 4.609717 4.373488 3.881606 5.661840 2.601533 4.252460 2.952360 0.000000 4.499199 5.101290 5.656924 3.554091 5.105767 2.859682 4.644311 1.084431 4.291886 2.841892 4.579508 4.057485 2.874246 3.027845 3.281923 4.178826 3.262574 3.107436 1.029041 1.002202 6.366521 5.525882 4.233265 2.463274 3.806615 4.214412 2.546864 3.697748 2.620641 0.000000 3.348885 4.589047 2.749183 2.942403 4.543783 4.905410 1.908394 5.112145 5.324044 4.053635 6.649656 3.100433 5.900982 5.136291 3.165601 1.978159 4.824199 3.529762 5.479774 4.907930 0.962110 0.975798 3.953764 4.886140 5.800908 2.846414 5.781352 2.931348 4.142309 5.442776 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:1.2537,1.3378,.1016;2.6151,1.0936,-.2345;.912,2.66,-.2867;.4443,.4298,-.6015;1.5245,1.7193,2.0703;.733,-1.8332,-1.6243;-1.9315,1.8044,.7599;-.4754,-2.5313,-.3456;2.7045,-.5856,-.8773;-.795,-1.4823,-1.872;3.3399,-1.933,-1.329;-.8503,1.2563,1.7108;2.0149,-1.7419,.9362;1.301,-.6662,1.7841;-2.6393,-.6487,-.9951;-1.932,.5201,-1.6895;-3.5312,-1.2796,1.5204;-2.4237,-.1592,1.3018;.1135,-2.272,1.2021;-1.5042,-2.117,.9111;-2.1399,3.1396,-1.4541;-.7645,2.5896,-.9801;1.0082,1.1159,1.5265;-.1634,-2.2149,-1.6544;2.5528,-1.549,-.9303;-1.8192,1.2942,1.5826;1.4122,-1.6375,1.6947;-2.1797,-.412,-1.8153;-2.7454,-1.0678,1.0072;-.6951,-2.672,.707;-1.7148,2.3784,-1.0471; 0.5177815 0.4941215 0.3713998 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= 3.28D-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 -1013.00362143881 -1013.04578614800 -0.042164709185 -1013.04599330125 -0.000207153253 -1013.04630895390 -0.000315652644 -1013.04632493036 -0.000015976460 -1013.04632648823 -0.000001557873 -1013.04632660335 -0.000000115118 -1013.04632662263 -0.000000019284 -1013.04632662266 -0.000000000027 -1013.04632662 9 1.009726914349e+03 -4.667181846688e+03 1.512120629661e+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. PT3149.100S Wed Mar 13 09:36:34 2024 -24.64155 -24.64113 -24.63512 -19.17877 -19.15645 -19.15478 -19.15290 -19.14109 -19.13936 -19.13110 -19.12958 -19.12168 -6.84456 -1.19459 -1.15228 -1.14936 -1.08587 -1.04523 -1.04365 -1.03956 -1.03284 -1.02556 -1.01720 -1.00834 -1.00655 -0.59051 -0.57684 -0.57284 -0.56869 -0.56805 -0.56503 -0.55304 -0.54890 -0.54000 -0.52965 -0.52278 -0.50066 -0.49359 -0.46163 -0.44608 -0.43771 -0.42746 -0.42510 -0.41972 -0.41479 -0.40892 -0.40428 -0.40253 -0.39011 -0.38356 -0.37970 -0.37022 -0.36305 -0.35457 -0.35204 -0.34696 -0.34107 -0.33818 -0.33007 -0.32801 -0.31736 -0.01796 0.00080 0.01093 0.01324 0.04640 0.05956 0.06921 0.07186 0.07738 0.09188 0.09978 0.10585 0.10970 0.12281 0.13003 0.13201 0.13429 0.14222 0.15478 0.15759 0.16296 0.16579 0.17068 0.17952 0.18200 0.18388 0.19027 0.19294 0.19885 0.20281 0.20470 0.20937 0.21944 0.22057 0.22430 0.22636 0.23266 0.23755 0.24226 0.24949 0.25149 0.26090 0.26475 0.26708 0.26966 0.27611 0.27825 0.28608 0.28884 0.29576 0.29913 0.30385 0.31076 0.31524 0.32353 0.32915 0.34476 0.34798 0.35058 0.36881 0.37460 0.38658 0.39258 0.40460 0.41330 0.42022 0.43014 0.43510 0.43956 0.45247 0.45696 0.46716 0.47239 0.48180 0.48724 0.48774 0.49320 0.49932 0.51252 0.51532 0.51934 0.52843 0.53557 0.53989 0.54134 0.55505 0.55689 0.57191 0.57429 0.59012 0.59189 0.60404 0.60867 0.62243 0.62717 0.62772 0.63499 0.64057 0.65194 0.66301 0.67448 0.68047 0.69186 0.69698 0.70858 0.71437 0.73346 0.74624 0.75277 0.76006 0.77485 0.78987 0.81045 0.81551 0.82383 0.83120 0.83486 0.84348 0.85102 0.85626 0.86374 0.87175 0.88064 0.88299 0.89243 0.91049 0.91341 0.91663 0.92320 0.93198 0.93861 0.94315 0.95117 0.96006 0.96051 0.97431 0.97577 0.98234 0.99378 1.00180 1.00657 1.00991 1.01574 1.01965 1.02311 1.03067 1.03368 1.04526 1.04710 1.05699 1.06248 1.06879 1.07948 1.08280 1.09430 1.09512 1.10889 1.11293 1.11666 1.12280 1.13239 1.14117 1.15045 1.16545 1.16792 1.17281 1.17567 1.17745 1.19190 1.20686 1.22533 1.22983 1.23167 1.24033 1.25659 1.26576 1.27617 1.28424 1.29046 1.30089 1.30378 1.30701 1.31681 1.32226 1.33457 1.34662 1.35693 1.35974 1.37016 1.37604 1.38336 1.38922 1.39696 1.40248 1.41132 1.42502 1.42779 1.43365 1.44696 1.45391 1.45843 1.46867 1.47654 1.48684 1.50057 1.50766 1.50943 1.51673 1.52093 1.52900 1.53674 1.55398 1.56146 1.57689 1.58263 1.58871 1.59879 1.61814 1.63066 1.63808 1.64485 1.65248 1.68014 1.68380 1.69868 1.71577 1.72173 1.73371 1.74352 1.75995 1.76652 1.78498 1.79441 1.79765 1.81211 1.82918 1.84402 1.86263 1.87427 1.89066 1.90831 1.93874 1.94923 1.97179 1.97858 1.99477 2.01380 2.03820 2.05326 2.06766 2.07921 2.08044 2.11432 2.13326 2.13511 2.17239 2.20248 2.20704 2.21712 2.24612 2.26584 2.27480 2.30428 2.31625 2.34353 2.34870 2.37873 2.42583 2.54068 2.59236 2.60008 2.68760 2.69702 2.71594 2.72212 2.74079 2.74303 2.76964 2.77518 2.81419 2.81469 2.82728 2.83689 2.85571 2.86556 2.90711 2.91206 2.93621 2.96467 2.98002 3.01302 3.03639 3.04517 3.08281 3.13254 3.17061 3.17572 3.20905 3.22069 3.24104 3.24920 3.26606 3.27755 3.29860 3.30106 3.30737 3.31727 3.34235 3.34750 3.36008 3.36946 3.38625 3.39368 3.40921 3.41394 3.42255 3.43316 3.43975 3.44425 3.45326 3.46430 3.47157 3.47675 3.48173 3.48878 3.49506 3.50184 3.51219 3.51354 3.52341 3.54891 3.55381 3.56773 3.57615 3.60555 3.60966 3.62259 3.64256 3.65716 3.77227 3.78515 3.82443 3.84118 3.87413 3.89975 3.91928 3.93590 3.96978 3.98867 4.02084 4.04148 4.04857 4.06741 4.08472 4.10042 4.10293 4.10380 4.13600 4.15173 4.16325 4.16572 4.18707 4.20839 4.21535 4.23448 4.24751 4.29179 4.31171 4.32679 4.33214 4.34370 4.36035 4.36978 4.37131 4.38613 4.39335 4.42635 4.57205 4.61475 4.61827 4.63336 4.67391 4.68199 4.69787 4.70313 4.71237 4.72887 4.73060 4.75160 4.76796 4.77386 4.77977 4.80862 4.81766 4.82763 4.83826 4.84158 4.85070 4.85677 4.88459 4.88641 4.90254 4.91521 4.93353 4.94308 4.95824 4.96671 4.97509 4.98181 5.00825 5.04307 5.05703 5.07057 5.08106 5.08170 5.08883 5.09899 5.10191 5.11352 5.13204 5.16228 5.17221 5.17410 5.19708 5.21304 5.22408 5.23330 5.24170 5.25107 5.25403 5.26344 5.27827 5.28649 5.30006 5.30472 5.32717 5.33640 5.34418 5.35170 5.36346 5.37067 5.37818 5.39241 5.40197 5.40966 5.41245 5.42397 5.42891 5.44476 5.45450 5.46662 5.49333 5.50589 5.50866 5.51385 5.51682 5.54106 5.54468 5.55042 5.56534 5.56817 5.57966 5.58696 5.60038 5.60712 5.61273 5.61831 5.62327 5.63139 5.66156 5.70458 5.71822 5.73278 5.74572 5.75024 5.76318 5.76919 5.78651 5.79745 5.83578 5.84354 5.85544 5.88402 5.90776 5.93649 5.97942 6.11523 6.45673 6.47574 6.55590 6.56127 6.60427 6.60861 6.66088 6.66360 6.66660 6.68570 6.70760 6.70932 6.74261 6.76771 6.77091 6.80648 6.85043 6.87329 6.87849 6.88639 6.93112 6.94902 6.96002 6.99210 6.99684 7.00850 7.02011 7.02625 7.02891 7.03884 7.04920 7.07510 7.08771 7.09929 7.12759 7.14283 7.15878 7.16793 7.18701 7.26952 7.36873 7.39009 7.40018 7.43865 7.49504 7.66973 8.05781 8.10427 14.34545 14.35355 14.35882 14.36537 14.38737 14.39900 14.40138 14.40241 14.40610 14.41128 14.42271 14.42416 14.43661 14.43816 14.44538 14.45287 14.45891 14.46416 14.46494 14.47463 14.47943 14.48450 14.49406 14.50419 14.50795 14.51649 14.59985 14.64803 14.67228 14.67335 14.67553 14.68151 14.68415 14.69363 14.69976 14.81623 14.88314 14.98448 15.00616 15.01559 15.04992 15.05683 15.06010 15.07577 15.09976 16.05293 19.35402 19.37895 19.38351 19.39013 19.41682 19.42450 19.44385 19.44579 19.47418 19.50219 19.51351 19.52735 19.61657 19.63675 19.68859 50.00058 50.00749 50.01904 50.03811 50.05596 50.06812 50.07890 50.09902 50.17699 67.00783 67.07313 67.08920 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 0.979440 -0.413552 -0.409710 -0.230992 0.252401 0.343348 0.332099 0.613224 0.312124 0.421955 0.275253 0.376680 0.307276 0.398966 0.267305 0.356106 0.279687 0.516827 0.546001 0.491172 0.272997 0.306933 -0.982596 -0.725322 -0.623026 -0.701540 -0.693288 -0.618010 -0.802323 -0.826103 -0.623333 -0.00000 -0.8080 0.1034 0.8779 1.1976 -67.6153 -79.7920 -82.7793 -7.6174 -6.2335 -2.6825 9.1136 -3.0632 -6.0504 -7.6174 -6.2335 -2.6825 -3.5673 40.3337 3.3745 -14.3339 -27.5629 2.9584 15.1759 21.1453 -13.3019 44.2065 -1297.8289 -1477.6774 -811.1952 -55.4836 -143.5390 -103.0565 -51.5252 -37.6338 -15.9483 -412.9214 -362.3327 -371.2148 -11.4459 24.7782 17.6305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0463266 RMSD=8.474e-09 Dipole=0.2088015,0.0234181,-0.4217217 Quadrupole=-8.4500902,1.2445498,7.2055404,-0.3966264,-2.4980165,4.9357598 PG=C01 [X(B1F3H18O9)] 0 1.0887437136 -0.6841287315 1.2149296746 0 1.0752499713 -0.2164700675 2.5591484248 0 1.3751767472 -2.0747456106 1.2124640874 0 -0.1813096626 -0.4766389583 0.6510236202 0 2.9457789395 -0.0472158755 0.7246106748 0 -2.1095394358 1.0624994243 1.0553694158 0 0.9624924053 -1.7470826513 -1.8916727565 0 -1.7913935379 1.8549689867 -0.6338615153 0 -0.2976508664 0.9396042406 2.6995482806 0 -2.5556172315 0.1945810683 -0.1964146621 0 -1.1885955627 2.0661090754 3.2997860307 0 1.7431047371 -0.5349127938 -1.3488122991 0 0.3556129077 2.513209112 1.2168017935 0 1.3996790069 1.7683933108 0.3560682902 0 -1.9348934472 -0.6750579908 -2.1261094778 0 -1.6782965881 -1.755536588 -1.0700682259 0 -0.4992267641 0.7072117025 -4.0102259411 0 0.2267661648 0.0003331132 -2.7841965648 0 -0.2465205321 2.5035767542 -0.6817020088 0 -0.8556129101 1.7543840975 -2.0207957578 0 -0.1718746248 -3.921310714 -1.0466891064 0 0.3081111431 -2.830922497 -0.0469446939 0 2.0463836499 0.0631557977 0.3999310311 0 -2.5874662459 1.0997984471 0.2066056379 0 -0.8891642085 1.6820394514 2.4698506477 0 1.3864976597 -0.9168106429 -2.1755433253 0 0.849040561 2.5807988602 0.3793168024 0 -2.33895171 -1.1008028265 -1.354517589 0 -0.5778958438 0.5376726069 -3.0663906286 0 -1.0825019997 2.3758603119 -1.2680027367 0 -0.1251024361 -2.9700864129 -0.9101601225