Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF7 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.4539,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.003,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211493/Gau-4220.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211493/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.9623 0.9815 1.765 1.7438 1.6843 0.9918 0.9764 1.8283 0.9751 1.8609 0.988 1.8588 0.9623 1.8319 1.733 0.9748 0.9823 0.9759 1.7284 1.8431 0.9619 1.8412 0.9769 1.6946 0.9913 0.9624 0.9879 0.962 1.8528 0.9766 0.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 17 8 8 8 10 10 11 4 4 10 5 5 14 4 4 4 5 5 16 6 6 18 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 14 23 23 5 16 26 16 26 26 18 20 20 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 104.4227 103.7775 99.5106 163.3163 97.8468 105.6742 97.8413 120.9212 110.7185 118.3357 97.8864 105.5768 104.6709 104.0536 99.1988 96.7545 111.5253 106.163 99.2504 122.965 95.0889 119.4094 103.3699 97.383 102.9318 110.0114 110.9683 114.8684 98.4885 115.4802 105.6505 98.9649 126.0509 96.0248 106.1074 98.3221 125.4937 96.1356 98.7883 103.2735 164.7232 163.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 7 7 1 13 7 17 13 1 9 13 7 7 1 13 7 17 13 3 4 5 8 10 12 14 18 20 23 3 4 5 8 10 12 14 18 20 23 19 15 15 25 9 9 19 17 19 22 19 15 15 25 9 9 19 17 19 22 4 6 1 4 3 5 4 1 4 7 4 6 1 4 3 5 4 1 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9385 177.9432 173.3629 175.7072 177.0152 173.4134 178.2125 175.6071 170.654 180.173 175.8027 190.1153 174.7573 166.4147 178.6226 169.9582 192.4782 184.4681 181.2357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 3 3 2 2 2 12 12 12 8 8 11 11 18 18 8 8 10 10 11 11 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 5 5 5 23 23 23 5 5 5 14 14 14 4 5 16 6 6 6 18 18 18 6 23 24 8 27 8 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 22 22 22 25 25 25 25 9 9 9 9 19 19 19 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 19 19 19 19 19 19 27 27 27 26 26 27 27 4 10 4 10 14 20 21 14 20 21 4 12 4 12 4 12 6 20 6 20 6 20 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 3 20 21 3 20 21 6 24 27 6 24 27 25 25 25 3 14 21 3 14 21 25 25 25 15 15 22 22 57.4478 159.3417 -49.7554 52.1386 -52.3036 -159.1223 80.2092 53.638 -53.1807 -173.8492 -20.3773 -126.3119 -132.8399 121.2254 79.3375 -26.5972 -1.389 97.2906 -101.1748 -2.4952 109.8731 -151.4474 11.6583 115.5903 137.2866 -118.7814 -99.6573 4.2746 -79.8456 141.1434 17.4643 27.1014 -111.9096 124.4113 -0.5428 129.1482 -101.2137 97.0829 -133.2261 -3.588 51.2342 -53.9989 46.2026 163.7337 -53.2361 -27.4891 86.8765 -162.4606 -126.952 -12.5864 98.0765 -94.0681 133.9439 2.385 10.7494 -121.2386 107.2025 -58.9005 53.9123 -173.4555 131.0356 17.291 -101.4416 26.0557 -87.689 153.5785 56.4562 -43.5527 -160.2129 42.7068 -57.8518 -53.1351 45.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 615.6664920830 27 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= 306 RedAO= T EigKep= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00252 0.00309 0.00405 0.00423 0.00544 0.00619 0.00749 0.00787 0.00942 0.01223 0.01324 0.01567 0.01797 0.02370 0.02715 0.02951 0.03154 0.03357 0.03650 0.03853 0.04144 0.04266 0.04404 0.04445 0.04727 0.04777 0.04946 0.05069 0.05247 0.05394 0.05407 0.05703 0.05794 0.05899 0.06015 0.06185 0.06255 0.06381 0.06530 0.06653 0.06722 0.06862 0.06958 0.07125 0.07284 0.07349 0.07624 0.07805 0.08098 0.08631 0.09378 0.09885 0.09911 0.11721 0.13464 0.16209 0.39005 0.40995 0.42265 0.46581 0.47074 0.47719 0.48027 0.48941 0.49523 0.49739 0.51372 0.51531 0.53592 0.54983 0.55001 0.55055 0.55090 0.63010 -1.40727096e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.82374 1.85888 3.40173 3.34113 3.28111 1.87115 1.85108 3.45316 1.84845 3.50504 1.86795 3.47847 1.82375 3.47910 3.33046 1.84938 1.85573 1.84949 3.33203 3.48818 1.82323 3.47486 1.85049 3.28940 1.87106 1.82423 1.86737 1.82308 3.51173 1.85060 1.84761 1.83448 1.91380 1.74978 2.88996 1.71767 1.85307 1.67758 2.12748 1.87446 2.10809 1.72442 1.85670 1.83657 1.82797 1.77445 1.72075 1.90766 1.85745 1.73486 2.15661 1.58548 2.17097 1.81156 1.72701 1.84103 1.86468 1.93520 2.02086 1.68675 2.07525 1.85059 1.71251 2.24928 1.60946 1.85985 1.68163 2.22330 1.70996 1.76198 1.81209 2.90752 2.88522 3.05121 2.99503 3.13278 3.00055 3.11521 3.09039 3.07027 3.12063 3.03674 2.92481 3.20083 3.08166 3.27535 3.00554 2.92787 3.12252 2.96648 3.34331 3.22956 3.16075 1.03247 2.83655 -0.88387 0.92022 -1.06040 -2.85940 1.31250 0.91057 -0.88843 -2.99972 -0.30653 -2.18300 -2.28895 2.11776 1.40037 -0.47609 -0.03572 1.72716 -1.77287 -0.01000 1.90972 -2.61059 0.15551 1.98639 2.38070 -2.07160 -1.72261 0.10827 -1.35491 2.51887 0.25402 0.52571 -1.88370 2.13464 -0.03714 2.19375 -1.77199 1.71998 -2.33231 -0.01486 1.03582 -0.85749 0.65711 2.73410 -1.03128 -0.48646 1.48621 -2.86370 -2.27677 -0.30410 1.62918 -1.59072 2.33545 0.01963 0.25915 -2.09786 1.86950 -0.83788 1.07717 -2.88734 2.26097 0.36049 -1.76199 0.40813 -1.49235 2.66836 1.00373 -0.71412 -2.74721 0.61982 -1.18517 -1.00597 0.75918 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00017 -0.00028 -0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00042 -0.00005 -0.00069 -0.00003 0.00033 -0.00026 0.00003 -0.00001 -0.00001 -0.00021 -0.00034 -0.00003 -0.00010 -0.00006 -0.00021 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00006 -0.00005 0.00008 -0.00026 -0.00003 -0.00012 0.00013 0.00014 -0.00010 0.00003 -0.00002 -0.00028 -0.00031 0.00002 -0.00002 -0.00010 -0.00025 0.00005 0.00001 0.00020 -0.00004 -0.00043 0.00025 0.00014 0.00011 -0.00024 0.00024 -0.00015 -0.00007 -0.00005 0.00003 -0.00004 0.00014 0.00006 -0.00043 0.00008 0.00016 0.00009 0.00010 0.00047 0.00019 -0.00004 -0.00017 0.00026 -0.00004 -0.00003 -0.00003 0.00017 0.00009 -0.00025 0.00004 0.00009 -0.00014 -0.00052 -0.00025 -0.00050 -0.00078 0.00055 -0.00006 0.00022 0.00001 0.00004 -0.00012 -0.00041 -0.00080 -0.00028 -0.00067 0.00009 0.00003 0.00018 0.00008 0.00003 0.00017 -0.00044 -0.00014 -0.00054 -0.00023 -0.00027 0.00003 0.00005 0.00017 0.00013 0.00025 0.00031 0.00043 -0.00010 0.00015 -0.00004 0.00020 -0.00009 0.00015 0.00034 0.00025 -0.00008 0.00021 0.00012 -0.00022 0.00029 0.00020 0.00016 0.00009 -0.00000 -0.00004 0.00109 0.00127 -0.00117 -0.00087 -0.00127 -0.00016 -0.00029 -0.00030 -0.00001 -0.00015 -0.00016 0.00040 0.00015 -0.00004 0.00030 0.00006 -0.00013 0.00138 0.00137 0.00106 0.00003 -0.00020 -0.00021 -0.00012 -0.00035 -0.00035 0.00160 0.00149 0.00120 -0.00084 -0.00141 -0.00160 -0.00131 -0.00000 0.00001 0.00024 -0.00009 0.00027 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00036 -0.00000 -0.00007 -0.00012 0.00001 -0.00002 0.00001 0.00001 -0.00024 0.00000 0.00014 -0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00018 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-0.00065 0.00066 0.00048 0.00067 0.00031 0.00013 0.00032 -0.00057 -0.00014 -0.00075 -0.00033 -0.00032 0.00010 0.00016 0.00018 0.00008 0.00011 0.00042 0.00044 -0.00001 0.00012 0.00006 0.00019 -0.00011 0.00002 0.00023 0.00002 -0.00002 0.00006 -0.00015 -0.00018 0.00033 0.00034 0.00023 0.00003 0.00004 -0.00008 0.00083 0.00126 -0.00096 -0.00069 -0.00114 -0.00035 -0.00028 -0.00040 -0.00008 -0.00001 -0.00013 0.00018 0.00006 -0.00020 0.00004 -0.00008 -0.00034 0.00136 0.00147 0.00123 0.00021 -0.00033 -0.00010 0.00009 -0.00045 -0.00022 0.00191 0.00172 0.00140 -0.00080 -0.00131 -0.00174 -0.00162 1.82373 1.85889 3.40180 3.34075 3.28132 1.87110 1.85105 3.45319 1.84846 3.50458 1.86792 3.47742 1.82372 3.47936 3.33008 1.84942 1.85570 1.84950 3.33183 3.48760 1.82320 3.47490 1.85043 3.28923 1.87105 1.82422 1.86733 1.82305 3.51155 1.85056 1.84756 1.83440 1.91364 1.74936 2.88984 1.71767 1.85320 1.67775 2.12731 1.87458 2.10797 1.72398 1.85631 1.83662 1.82792 1.77423 1.72050 1.90781 1.85744 1.73501 2.15661 1.58520 2.17102 1.81171 1.72708 1.84057 1.86513 1.93520 2.02071 1.68670 2.07509 1.85051 1.71273 2.24923 1.60907 1.85990 1.68185 2.22339 1.70992 1.76245 1.81219 2.90751 2.88501 3.05139 2.99514 3.13251 3.00054 3.11536 3.09053 3.07005 3.12062 3.03709 2.92481 3.20054 3.08138 3.27509 3.00475 2.92846 3.12261 2.96674 3.34330 3.22963 3.16074 1.03207 2.83560 -0.88396 0.91957 -1.05973 -2.85892 1.31317 0.91089 -0.88830 -2.99940 -0.30710 -2.18314 -2.28971 2.11744 1.40005 -0.47599 -0.03556 1.72734 -1.77279 -0.00989 1.91014 -2.61015 0.15550 1.98651 2.38076 -2.07141 -1.72272 0.10829 -1.35468 2.51888 0.25400 0.52578 -1.88385 2.13445 -0.03682 2.19409 -1.77176 1.72001 -2.33227 -0.01493 1.03664 -0.85622 0.65615 2.73341 -1.03243 -0.48681 1.48592 -2.86410 -2.27685 -0.30412 1.62905 -1.59054 2.33551 0.01943 0.25919 -2.09794 1.86916 -0.83652 1.07864 -2.88610 2.26118 0.36016 -1.76209 0.40822 -1.49279 2.66814 1.00564 -0.71240 -2.74581 0.61902 -1.18648 -1.00771 0.75756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001162 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.462875e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.9651 0.9837 1.8001 1.768 1.7363 0.9902 0.9795 1.8273 0.9782 1.8548 0.9885 1.8407 0.9651 1.8411 1.7624 0.9786 0.982 0.9787 1.7632 1.8459 0.9648 1.8388 0.9792 1.7407 0.9901 0.9653 0.9882 0.9647 1.8583 0.9793 0.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 17 8 8 8 10 10 11 4 4 10 5 5 14 4 4 4 5 5 16 6 6 18 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 14 23 23 5 16 26 16 26 26 18 20 20 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 105.1081 109.6528 100.2548 165.5823 98.415 106.1731 96.1185 121.8955 107.3987 120.7848 98.8018 106.3809 105.2279 104.735 101.6684 98.5917 109.3009 106.424 99.4003 123.5649 90.8411 124.3876 103.7947 98.9506 105.4834 106.8384 110.879 115.787 96.6435 118.9033 106.0312 98.1195 128.874 92.215 106.5617 96.3501 127.3857 97.9734 100.9538 103.825 166.5885 165.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 9 13 7 7 1 13 7 17 13 1 9 13 7 7 1 13 7 17 3 4 5 8 10 12 14 18 20 23 3 4 5 8 10 12 14 18 20 19 15 15 25 9 9 19 17 19 22 19 15 15 25 9 9 19 17 19 4 6 1 4 3 5 4 1 4 7 4 6 1 4 3 5 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6026 179.4953 171.9186 178.4881 177.0665 175.9138 178.799 173.9923 167.579 183.3941 176.5659 187.6637 172.205 167.7544 178.9072 169.9671 191.5574 185.04 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 2 2 2 12 12 12 8 8 11 11 18 18 8 8 10 10 11 11 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 5 5 5 23 23 23 5 5 5 14 14 14 4 5 16 6 6 6 18 18 18 6 23 24 8 27 8 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 22 22 22 25 25 25 9 9 9 9 19 19 19 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 19 19 19 19 19 19 27 27 27 26 26 27 4 10 4 10 14 20 21 14 20 21 4 12 4 12 4 12 6 20 6 20 6 20 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 3 20 21 3 20 21 6 24 27 6 24 27 25 25 25 3 14 21 3 14 21 25 25 25 15 15 22 59.1563 162.5225 -50.6418 52.7245 -60.7563 -163.8313 75.2007 52.1719 -50.9031 -171.8711 -17.563 -125.0767 -131.1473 121.3389 80.2355 -27.2782 -2.0464 98.9587 -101.578 -0.5729 109.419 -149.576 8.91 113.8119 136.4041 -118.694 -98.6985 6.2033 -77.6306 144.3205 14.554 30.1211 -107.9279 122.3057 -2.1282 125.6924 -101.5273 98.5477 -133.6317 -0.8514 59.3479 -49.1305 37.6496 156.6526 -59.0882 -27.8721 85.1533 -164.078 -130.449 -17.4237 93.345 -91.1413 133.8116 1.1248 14.8483 -120.1988 107.1144 -48.007 61.7174 -165.4321 129.5439 20.6548 -100.9546 23.384 -85.5051 152.8855 57.5093 -40.9161 -157.4035 35.5132 -67.9055 -57.6376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264150247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.454,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.0031,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; 0.000000 0.962306 0.000000 0.981486 1.536179 0.000000 3.550813 3.653830 3.524170 0.000000 4.230787 4.202036 3.693144 2.378456 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0.5817608 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 3.20304258e-01 8.09141661e-01 -7.17815266e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001272114 0.002663700 -0.000545639 -0.002583604 0.000275021 -0.002187653 0.000688228 -0.002945829 0.001187696 -0.000174842 0.000704552 -0.000210657 -0.001128385 0.002955084 0.000964951 -0.001814506 -0.001531246 0.002338417 -0.000227177 -0.000238682 -0.002449048 -0.000623204 -0.000063504 0.000971835 -0.001076408 0.002007572 -0.000548779 0.002694653 -0.000712795 0.002156329 0.002072663 0.001832110 0.001081969 0.000447810 0.000004087 -0.001353731 -0.001305371 -0.002252099 0.000495052 0.002248921 0.000508388 -0.002462334 0.000391604 -0.002360116 0.001227598 -0.002781538 0.000933876 0.000091348 0.002427297 -0.000857230 -0.001414867 -0.000239951 0.002880526 0.000986068 -0.001829304 0.000720537 0.000139242 0.000585355 -0.000030995 0.000341855 0.000831442 -0.002056452 -0.002330889 0.001933486 0.001591867 0.000669731 -0.001069217 -0.000463633 -0.000642084 0.000039078 -0.002495896 0.001536308 0.000736562 0.001573960 0.002357076 -0.002410654 0.000374347 -0.002090343 0.000894947 -0.003017150 -0.000309453 0.003017150 0.001582365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330436475187 -688.330437128315 -0.000000653128 -688.330437113765 0.000000014550 -688.330437146308 -0.000000032543 -688.330437146356 -0.000000000048 -688.330437146359 -0.000000000003 -688.330437146 6 6.859640168548e+02 -2.849876459480e+03 8.643632012337e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT6744.600S Sat Oct 1 11:25:30 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.731466 0.309187 0.416272 0.417417 0.383105 0.367258 -0.755170 0.398817 -0.761363 0.355441 0.338807 0.415206 -0.743984 0.377794 -0.778487 0.341464 -0.724378 0.379451 -0.766889 0.422677 0.334807 -0.779806 0.410533 0.348413 -0.711125 0.366201 0.369817 -0.00000 -19.12942 -19.12851 -19.12763 -19.12713 -19.12230 -19.11598 -19.11548 -19.11413 -19.11261 -1.02846 -1.02087 -1.01744 -1.01658 -1.00873 -1.00164 -1.00009 -0.99412 -0.98983 -0.54370 -0.53964 -0.53883 -0.53683 -0.53098 -0.52424 -0.52275 -0.52118 -0.51996 -0.44290 -0.43054 -0.41627 -0.41003 -0.40485 -0.38992 -0.38623 -0.38434 -0.36491 -0.32994 -0.32717 -0.32705 -0.32678 -0.32174 -0.31841 -0.31781 -0.31660 -0.31525 0.00482 0.04122 0.04697 0.05123 0.07334 0.09141 0.09361 0.10024 0.10452 0.11772 0.12432 0.13074 0.13914 0.14235 0.14993 0.15329 0.16032 0.16968 0.17555 0.18467 0.18925 0.19866 0.20363 0.20872 0.21282 0.22033 0.22728 0.23154 0.23650 0.24182 0.25254 0.25615 0.25956 0.26570 0.26740 0.27046 0.27959 0.28159 0.28223 0.28910 0.29366 0.29908 0.30308 0.30509 0.32569 0.34213 0.36842 0.43716 0.45470 0.46296 0.46646 0.47323 0.48461 0.49428 0.50974 0.52237 0.53519 0.55609 0.56228 0.56843 0.57139 0.58353 0.59228 0.59750 0.61542 0.62413 0.62661 0.63729 0.64628 0.67099 0.67624 0.68272 0.93332 0.94466 0.95339 0.96696 0.97056 0.99055 1.00230 1.00641 1.01144 1.01946 1.02974 1.03706 1.05149 1.05527 1.05685 1.06588 1.07260 1.08026 1.08261 1.09526 1.10546 1.11090 1.12036 1.12929 1.13256 1.14778 1.16875 1.21198 1.22301 1.24867 1.27529 1.28565 1.28899 1.29981 1.30875 1.31509 1.32642 1.33059 1.34654 1.35802 1.38383 1.39692 1.40884 1.42815 1.43396 1.44205 1.45116 1.47474 1.48371 1.48810 1.50039 1.52343 1.54924 1.56302 1.57325 1.58160 1.61003 1.61402 1.63565 1.64108 1.68454 1.69483 1.70389 1.71934 1.73232 1.75924 1.77331 1.80119 1.81923 1.82469 1.84041 1.84430 2.02375 2.03913 2.04391 2.05242 2.05537 2.18932 2.22485 2.25578 2.29519 2.29903 2.31570 2.34458 2.35009 2.37182 2.40131 2.41759 2.44173 2.46724 2.52872 2.54811 2.56772 2.57420 2.60531 2.68593 2.69149 2.69960 2.70969 2.72438 2.73678 2.76914 2.78544 2.79477 2.80849 2.82895 2.84426 2.86880 3.06354 3.07280 3.07546 3.08735 3.09208 3.10358 3.11238 3.11383 3.11808 3.12297 3.14805 3.15062 3.16369 3.16612 3.16992 3.17593 3.20307 3.21268 3.28755 3.30393 3.31252 3.31862 3.32696 3.33613 3.34993 3.37716 3.39259 3.67948 3.69865 3.70603 3.71198 3.72548 3.73484 3.74511 3.75274 3.75316 3.89837 3.91771 3.92164 3.92686 3.93201 3.94217 3.94666 3.95559 3.96078 5.00484 5.01612 5.02065 5.02585 5.03243 5.04159 5.05821 5.06253 5.08169 5.36412 5.38436 5.40588 5.43121 5.44237 5.46509 5.47851 5.49572 5.50960 5.65518 5.65856 5.66099 5.68308 5.68432 5.69653 5.71203 5.73337 5.77302 49.88056 49.91402 49.91842 49.92044 49.92253 49.93225 49.93729 49.94966 49.97563 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.737364 0.314409 0.412662 0.408051 0.391534 0.369732 -0.752007 0.397693 -0.766667 0.364356 0.343989 0.410075 -0.757630 0.379721 -0.773343 0.350028 -0.733925 0.379172 -0.751298 0.411633 0.336376 -0.773675 0.400735 0.357779 -0.725517 0.371304 0.372177 -0.00000 2.43951755e-01 8.69650954e-01 -7.37571458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6201 2.2104 -1.8747 2.9640 -63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733 -3.0997 3.4852 -0.3855 -1.4744 7.6665 -0.8733 24.9728 45.0312 4.1701 -3.6575 56.3227 -35.6163 -6.8427 -58.4915 -3.6523 -8.4137 -1140.1506 -785.6162 -631.8854 90.1466 97.4402 -56.1765 7.4389 25.5262 -1.7257 -352.8419 -298.7600 -221.0398 -26.5363 3.9530 -24.8482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3304371 5.237E-9 1.363E-5 -0.1389918,-0.4419645,0.5809562,-2.4235646,4.5341905,3.6683736 C01 [X(H18O9)] -0.4709071 -1.0399019 -0.2380494 0.000000142 0.000006155 -0.000017266 0.000005209 0.000001616 0.000011453 0.000005737 -0.000013845 0.000006536 -0.000016903 -0.000028016 0.000018908 0.000008114 -0.000005806 -0.000002610 -0.000004926 -0.000001037 0.000011946 -0.000032260 0.000006326 0.000006287 -0.000006514 0.000005654 0.000001054 0.000017269 0.000012422 -0.000026299 0.000011900 -0.000014365 0.000028278 -0.000008679 -0.000005242 -0.000008526 -0.000010468 0.000001993 0.000017140 0.000008800 0.000001908 0.000001699 0.000016334 -0.000002461 -0.000012763 -0.000006457 0.000020234 -0.000017295 0.000011784 -0.000003938 0.000002540 0.000003626 0.000008173 0.000013918 -0.000003927 -0.000005279 -0.000019909 -0.000018162 0.000039506 0.000003310 -0.000003510 -0.000003980 0.000007287 0.000002048 0.000008438 0.000007292 -0.000019345 -0.000004333 -0.000002840 0.000001863 -0.000000736 0.000003298 0.000002832 0.000005135 -0.000014037 -0.000018347 0.000008467 0.000002268 0.000025611 -0.000038671 -0.000011336 0.000028230 0.000001683 -0.000010332 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF7 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; Optimization 9Agua-solo CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF7/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 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.9651 0.9837 1.8001 1.768 1.7363 0.9902 0.9795 1.8273 0.9782 1.8548 0.9885 1.8407 0.9651 1.8411 1.7624 0.9786 0.982 0.9787 1.7632 1.8459 0.9648 1.8388 0.9792 1.7407 0.9901 0.9653 0.9882 0.9647 1.8583 0.9793 0.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 17 8 8 8 10 10 11 4 4 10 5 5 14 4 4 4 5 5 16 6 6 18 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 14 23 23 5 16 26 16 26 26 18 20 20 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 105.1081 109.6528 100.2548 165.5823 98.415 106.1731 96.1185 121.8955 107.3987 120.7848 98.8018 106.3809 105.2279 104.735 101.6684 98.5917 109.3009 106.424 99.4003 123.5649 90.8411 124.3876 103.7947 98.9506 105.4834 106.8384 110.879 115.787 96.6435 118.9033 106.0312 98.1195 128.874 92.215 106.5617 96.3501 127.3857 97.9734 100.9538 103.825 166.5885 165.3107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 7 7 1 13 7 17 13 1 9 13 7 7 1 13 7 17 13 3 4 5 8 10 12 14 18 20 23 3 4 5 8 10 12 14 18 20 23 19 15 15 25 9 9 19 17 19 22 19 15 15 25 9 9 19 17 19 22 4 6 1 4 3 5 4 1 4 7 4 6 1 4 3 5 4 1 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6026 179.4953 171.9186 178.4881 177.0665 175.9138 178.799 173.9923 167.579 183.3941 176.5659 187.6637 172.205 167.7544 178.9072 169.9671 191.5574 185.04 181.0976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 3 3 2 2 2 12 12 12 8 8 11 11 18 18 8 8 10 10 11 11 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 5 5 5 23 23 23 5 5 5 14 14 14 4 5 16 6 6 6 18 18 18 6 23 24 8 27 8 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 22 22 22 25 25 25 25 9 9 9 9 19 19 19 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 19 19 19 19 19 19 27 27 27 26 26 27 27 4 10 4 10 14 20 21 14 20 21 4 12 4 12 4 12 6 20 6 20 6 20 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 3 20 21 3 20 21 6 24 27 6 24 27 25 25 25 3 14 21 3 14 21 25 25 25 15 15 22 22 59.1563 162.5225 -50.6418 52.7245 -60.7563 -163.8313 75.2007 52.1719 -50.9031 -171.8711 -17.563 -125.0767 -131.1473 121.3389 80.2355 -27.2782 -2.0464 98.9587 -101.578 -0.5729 109.419 -149.576 8.91 113.8119 136.4041 -118.694 -98.6985 6.2033 -77.6306 144.3205 14.554 30.1211 -107.9279 122.3057 -2.1282 125.6924 -101.5273 98.5477 -133.6317 -0.8514 59.3479 -49.1305 37.6496 156.6526 -59.0882 -27.8721 85.1533 -164.078 -130.449 -17.4237 93.345 -91.1413 133.8116 1.1248 14.8483 -120.1988 107.1144 -48.007 61.7174 -165.4321 129.5439 20.6548 -100.9546 23.384 -85.5051 152.8855 57.5093 -40.9161 -157.4035 35.5132 -67.9055 -57.6376 43.498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00023 0.00031 0.00046 0.00112 0.00120 0.00140 0.00178 0.00183 0.00228 0.00256 0.00319 0.00363 0.00398 0.00410 0.00468 0.00512 0.00563 0.00632 0.00656 0.00671 0.00720 0.00787 0.00849 0.00876 0.00924 0.00933 0.00973 0.01034 0.01057 0.01080 0.01115 0.01192 0.01233 0.01266 0.01297 0.01331 0.01381 0.01400 0.01501 0.01576 0.01587 0.01737 0.01791 0.01823 0.01841 0.01901 0.02026 0.03109 0.03793 0.04189 0.04317 0.04532 0.04609 0.05084 0.05555 0.06244 0.32552 0.34927 0.36388 0.41672 0.42032 0.42341 0.42999 0.43944 0.44770 0.45272 0.46468 0.46923 0.47495 0.52641 0.52666 0.52732 0.52812 0.52857 Angle between quadratic step and forces= 75.18 degrees. 1 2 3 0.00161965 0.00000442 0.00000000 0.00001687 0.00000270 0.00000270 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.82374 1.85888 3.40173 3.34113 3.28111 1.87115 1.85108 3.45316 1.84845 3.50504 1.86795 3.47847 1.82375 3.47910 3.33046 1.84938 1.85573 1.84949 3.33203 3.48818 1.82323 3.47486 1.85049 3.28940 1.87106 1.82423 1.86737 1.82308 3.51173 1.85060 1.84761 1.83448 1.91380 1.74978 2.88996 1.71767 1.85307 1.67758 2.12748 1.87446 2.10809 1.72442 1.85670 1.83657 1.82797 1.77445 1.72075 1.90766 1.85745 1.73486 2.15661 1.58548 2.17097 1.81156 1.72701 1.84103 1.86468 1.93520 2.02086 1.68675 2.07525 1.85059 1.71251 2.24928 1.60946 1.85985 1.68163 2.22330 1.70996 1.76198 1.81209 2.90752 2.88522 3.05121 2.99503 3.13278 3.00055 3.11521 3.09039 3.07027 3.12063 3.03674 2.92481 3.20083 3.08166 3.27535 3.00554 2.92787 3.12252 2.96648 3.34331 3.22956 3.16075 1.03247 2.83655 -0.88387 0.92022 -1.06040 -2.85940 1.31250 0.91057 -0.88843 -2.99972 -0.30653 -2.18300 -2.28895 2.11776 1.40037 -0.47609 -0.03572 1.72716 -1.77287 -0.01000 1.90972 -2.61059 0.15551 1.98639 2.38070 -2.07160 -1.72261 0.10827 -1.35491 2.51887 0.25402 0.52571 -1.88370 2.13464 -0.03714 2.19375 -1.77199 1.71998 -2.33231 -0.01486 1.03582 -0.85749 0.65711 2.73410 -1.03128 -0.48646 1.48621 -2.86370 -2.27677 -0.30410 1.62918 -1.59072 2.33545 0.01963 0.25915 -2.09786 1.86950 -0.83788 1.07717 -2.88734 2.26097 0.36049 -1.76199 0.40813 -1.49235 2.66836 1.00373 -0.71412 -2.74721 0.61982 -1.18517 -1.00597 0.75918 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00123 -0.00129 0.00134 -0.00015 -0.00006 0.00036 0.00005 -0.00075 0.00005 -0.00294 -0.00003 0.00006 -0.00117 0.00014 -0.00010 0.00011 -0.00055 -0.00208 -0.00002 -0.00068 -0.00004 -0.00051 0.00007 0.00000 0.00001 -0.00003 -0.00064 0.00002 -0.00001 -0.00011 -0.00160 -0.00191 0.00080 0.00157 0.00019 -0.00107 -0.00072 0.00050 -0.00018 -0.00146 -0.00008 0.00014 -0.00031 0.00007 -0.00016 0.00125 -0.00001 0.00080 0.00162 -0.00167 -0.00197 0.00027 0.00010 -0.00189 0.00277 0.00155 -0.00117 -0.00019 -0.00247 -0.00016 0.00056 -0.00031 -0.00311 0.00010 0.00079 0.00226 -0.00102 0.00055 -0.00008 0.00211 -0.00054 0.00014 0.00005 -0.00120 -0.00046 0.00055 -0.00009 -0.00125 0.00014 0.00048 -0.00016 -0.00065 -0.00006 0.00025 -0.00109 0.00080 0.00033 0.00055 -0.00005 -0.00047 0.00036 -0.00115 -0.00271 0.00032 -0.00124 0.00407 0.00246 0.00211 0.00153 -0.00008 -0.00044 -0.00013 0.00021 -0.00137 -0.00103 -0.00064 -0.00030 0.00137 0.00122 -0.00002 -0.00016 0.00081 0.00066 0.00117 0.00089 0.00153 0.00125 0.00073 0.00045 0.00003 -0.00336 -0.00139 -0.00034 -0.00372 -0.00176 0.00098 0.00376 0.00064 0.00067 0.00345 0.00033 0.00588 0.00779 -0.00719 -0.00667 -0.00756 -0.00135 0.00072 -0.00013 -0.00139 0.00069 -0.00017 0.00133 0.00146 -0.00176 0.00096 0.00110 -0.00212 0.01096 0.01199 0.01136 0.00109 -0.00231 0.00039 0.00108 -0.00232 0.00037 0.01349 0.01325 0.01125 -0.00978 -0.01006 -0.01309 -0.01402 -0.00001 0.00009 0.00123 -0.00129 0.00134 -0.00015 -0.00006 0.00035 0.00005 -0.00075 0.00005 -0.00294 -0.00003 0.00006 -0.00117 0.00015 -0.00010 0.00011 -0.00055 -0.00208 -0.00002 -0.00068 -0.00004 -0.00051 0.00007 0.00000 0.00001 -0.00003 -0.00064 0.00002 -0.00001 -0.00011 -0.00160 -0.00191 0.00080 0.00157 0.00019 -0.00107 -0.00072 0.00050 -0.00018 -0.00146 -0.00008 0.00014 -0.00031 0.00007 -0.00016 0.00125 -0.00001 0.00079 0.00162 -0.00166 -0.00197 0.00027 0.00010 -0.00189 0.00277 0.00155 -0.00117 -0.00019 -0.00247 -0.00016 0.00056 -0.00031 -0.00312 0.00010 0.00078 0.00226 -0.00102 0.00054 -0.00007 0.00210 -0.00055 0.00014 0.00005 -0.00119 -0.00047 0.00055 -0.00009 -0.00125 0.00014 0.00048 -0.00016 -0.00065 -0.00006 0.00025 -0.00110 0.00080 0.00033 0.00055 -0.00005 -0.00047 0.00035 -0.00115 -0.00271 0.00032 -0.00124 0.00407 0.00246 0.00211 0.00153 -0.00008 -0.00044 -0.00014 0.00021 -0.00137 -0.00103 -0.00064 -0.00030 0.00137 0.00122 -0.00001 -0.00016 0.00081 0.00066 0.00117 0.00089 0.00153 0.00125 0.00072 0.00045 0.00003 -0.00336 -0.00139 -0.00034 -0.00372 -0.00176 0.00098 0.00376 0.00065 0.00067 0.00345 0.00034 0.00588 0.00779 -0.00719 -0.00668 -0.00755 -0.00135 0.00072 -0.00013 -0.00139 0.00069 -0.00017 0.00133 0.00146 -0.00176 0.00096 0.00110 -0.00213 0.01096 0.01199 0.01136 0.00109 -0.00231 0.00039 0.00108 -0.00232 0.00037 0.01348 0.01325 0.01125 -0.00979 -0.01005 -0.01309 -0.01403 1.82373 1.85897 3.40296 3.33984 3.28245 1.87101 1.85102 3.45352 1.84850 3.50429 1.86800 3.47553 1.82372 3.47915 3.32929 1.84952 1.85564 1.84961 3.33148 3.48610 1.82321 3.47417 1.85045 3.28889 1.87113 1.82424 1.86738 1.82305 3.51108 1.85063 1.84760 1.83437 1.91220 1.74787 2.89075 1.71923 1.85326 1.67652 2.12676 1.87496 2.10792 1.72295 1.85662 1.83671 1.82766 1.77452 1.72059 1.90891 1.85744 1.73566 2.15823 1.58381 2.16900 1.81183 1.72711 1.83914 1.86746 1.93676 2.01970 1.68655 2.07278 1.85043 1.71307 2.24897 1.60634 1.85996 1.68241 2.22556 1.70894 1.76252 1.81201 2.90962 2.88467 3.05134 2.99508 3.13159 3.00008 3.11576 3.09030 3.06902 3.12078 3.03721 2.92465 3.20018 3.08160 3.27560 3.00445 2.92867 3.12285 2.96703 3.34325 3.22908 3.16110 1.03132 2.83385 -0.88355 0.91898 -1.05632 -2.85693 1.31461 0.91210 -0.88851 -3.00016 -0.30667 -2.18279 -2.29033 2.11674 1.39973 -0.47639 -0.03434 1.72838 -1.77288 -0.01016 1.91053 -2.60993 0.15667 1.98728 2.38223 -2.07035 -1.72189 0.10872 -1.35488 2.51551 0.25262 0.52538 -1.88742 2.13288 -0.03617 2.19751 -1.77134 1.72065 -2.32886 -0.01452 1.04170 -0.84970 0.64992 2.72743 -1.03884 -0.48781 1.48693 -2.86383 -2.27815 -0.30341 1.62901 -1.58939 2.33692 0.01787 0.26011 -2.09677 1.86737 -0.82692 1.08917 -2.87597 2.26206 0.35819 -1.76160 0.40921 -1.49467 2.66873 1.01721 -0.70087 -2.73596 0.61004 -1.19522 -1.01905 0.74515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.005033 0.001622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.998972e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2348559988 27 27 27 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) -0.0259722718 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.983676 1.547215 0.000000 3.634933 3.832338 3.622776 0.000000 4.221660 4.308021 3.687174 2.348553 0.000000 4.990771 5.658840 4.222941 4.477438 3.630649 0.000000 4.447149 5.239895 4.258466 3.332848 4.313049 3.087493 0.000000 4.923264 5.614977 4.661086 3.048794 3.866974 2.975748 0.988478 0.000000 2.781182 3.237769 3.094437 1.736286 3.690746 4.720521 2.806205 3.052195 0.000000 3.169805 3.820606 3.293899 2.119541 3.803919 4.076370 1.840726 2.213122 0.978648 0.000000 5.191793 6.016882 5.081527 4.122604 5.242472 3.759378 0.965085 1.562022 3.451681 2.489362 0.000000 1.800118 2.310923 2.199663 2.222782 3.684439 4.660835 3.226220 3.600218 0.982011 1.557868 3.940998 0.000000 4.454760 4.548143 3.746909 3.254669 0.979549 3.363213 4.740117 4.346060 4.406791 4.437343 5.679243 4.252921 0.000000 3.705997 3.865972 2.902406 3.345636 1.550831 3.060992 4.495691 4.303258 4.131722 4.144164 5.450496 3.791697 0.978710 0.000000 4.363938 4.478191 4.200443 0.990172 1.827336 4.491548 3.840455 3.330333 2.718561 2.977721 4.642223 3.144630 2.801259 3.176203 0.000000 4.900130 4.865884 4.856040 1.565735 2.493896 5.445964 4.657573 4.138287 3.204128 3.637135 5.394459 3.672229 3.458142 3.914867 0.964812 0.000000 4.474529 5.240945 3.752977 4.562667 4.056649 0.978159 2.807319 3.017878 4.444178 3.761612 3.439651 4.278621 3.853816 3.338288 4.780179 5.743899 0.000000 4.271717 5.092419 3.722424 4.046299 4.043976 1.540289 1.841059 2.180488 3.760416 2.967230 2.477833 3.741939 4.078128 3.634425 4.379573 5.328540 0.979239 0.000000 2.748042 3.173192 1.768048 4.083769 3.176497 2.998831 4.299925 4.510481 4.086180 3.991405 5.179694 3.448015 2.813565 1.845867 4.331690 5.136549 2.724922 3.120201 0.000000 3.212331 3.831258 2.313901 4.122776 3.351167 2.125220 3.624411 3.862564 4.047657 3.717441 4.455943 3.560286 3.032030 2.193274 4.380803 5.277501 1.740677 2.213357 0.990123 0.000000 3.311141 3.652396 2.354329 5.031428 3.943811 3.477499 5.124182 5.369276 5.002257 4.907026 5.961040 4.301580 3.412374 2.462034 5.242817 6.023704 3.180697 3.757876 0.965344 1.562096 0.000000 5.962156 6.429692 5.199614 4.448855 3.044020 1.854786 4.038060 3.466460 5.318067 4.829782 4.734353 5.425961 2.736430 3.003105 4.056409 4.889271 2.812703 3.117381 3.922034 3.377105 4.433235 0.000000 5.412708 5.765134 4.640447 3.945352 2.183379 2.221361 4.232292 3.698871 4.959640 4.638595 5.051670 4.983229 1.763234 2.140672 3.491809 4.293987 3.048388 3.359930 3.387128 3.071606 3.930641 0.988169 0.000000 6.819902 7.246736 6.014356 5.311151 3.699480 2.572350 4.949939 4.351619 6.265482 5.791902 5.591290 6.362282 3.257613 3.617399 4.821904 5.585359 3.545580 3.964893 4.606046 4.106681 4.984046 0.964730 1.565459 0.000000 5.851770 6.349969 5.485965 3.070824 3.307441 3.357520 2.738997 1.762403 3.936880 3.410950 3.244050 4.536351 3.826757 4.182215 2.800632 3.488069 3.861008 3.351514 5.058625 4.542366 5.908039 2.815020 3.024198 3.534262 0.000000 5.334783 5.719819 5.026832 2.226309 2.611331 3.672586 2.990490 2.131644 3.393635 3.092207 3.644752 3.991967 3.309219 3.724044 1.838815 2.513184 4.125296 3.636942 4.762713 4.425105 5.657881 3.087418 2.973935 3.847327 0.979297 0.000000 5.898048 6.399427 5.380358 3.489101 3.060313 2.675825 3.048658 2.171827 4.400314 3.860017 3.640689 4.829387 3.342349 3.711431 3.128613 3.903833 3.361923 3.083960 4.646861 4.090108 5.411246 1.858326 2.199106 2.561475 0.977712 1.540302 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3337,.3582,.0825;-3.7888,.431,-.7654;-2.6285,1.0435,.0547;-.6364,-1.6998,-1.2222;.334,.2897,-2.007;1.3964,1.4074,1.2799;.2949,-1.3948,1.9634;1.0335,-1.5458,1.324;-1.7382,-1.9198,.1017;-1.1143,-1.774,.8415;.4925,-1.9388,2.7357;-2.3287,-1.1351,.1038;.5215,1.2501,-1.9637;-.1535,1.6082,-1.3521;.0898,-1.5161,-1.8697;-.0682,-2.0921,-2.6274;.6288,1.3915,1.886;.4664,.4369,2.0322;-1.2379,2.1353,.0456;-.6059,1.9079,.773;-1.4398,3.0734,.1514;2.565,1.1953,-.1446;1.9103,1.2938,-.8782;3.3301,1.7315,-.3851;2.1833,-1.5905,-.0109;1.5375,-1.6537,-.7444;2.475,-.6577,-.0362; 0.7946154 0.6545989 0.5817608 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330437146378 -688.330437146 1 6.859640203993e+02 -2.849876464868e+03 8.643632030763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.90D+01 1.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.18D+00 1.59D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.14D-02 1.30D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.37D-05 6.15D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.11D-08 1.69D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.25D-11 6.43D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.85D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.92D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.471 0.556 98.727 0.746 -0.116 98.061 93.522 1.012 91.840 1.061 -0.157 91.254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3679.700S Sat Oct 1 11:33:15 2022 -19.12942 -19.12851 -19.12763 -19.12713 -19.12230 -19.11598 -19.11548 -19.11413 -19.11261 -1.02846 -1.02087 -1.01744 -1.01658 -1.00873 -1.00164 -1.00009 -0.99412 -0.98983 -0.54370 -0.53964 -0.53883 -0.53683 -0.53098 -0.52424 -0.52275 -0.52118 -0.51996 -0.44290 -0.43054 -0.41627 -0.41003 -0.40485 -0.38992 -0.38623 -0.38434 -0.36491 -0.32994 -0.32717 -0.32705 -0.32678 -0.32174 -0.31841 -0.31781 -0.31660 -0.31525 0.00482 0.04122 0.04697 0.05123 0.07334 0.09141 0.09361 0.10024 0.10452 0.11772 0.12432 0.13074 0.13914 0.14235 0.14993 0.15329 0.16032 0.16968 0.17555 0.18467 0.18925 0.19866 0.20363 0.20872 0.21282 0.22033 0.22728 0.23154 0.23650 0.24182 0.25254 0.25615 0.25956 0.26570 0.26740 0.27046 0.27959 0.28159 0.28223 0.28910 0.29366 0.29908 0.30308 0.30509 0.32569 0.34213 0.36842 0.43716 0.45470 0.46296 0.46646 0.47323 0.48461 0.49428 0.50974 0.52237 0.53519 0.55609 0.56228 0.56843 0.57139 0.58353 0.59228 0.59750 0.61542 0.62413 0.62661 0.63729 0.64628 0.67099 0.67624 0.68272 0.93332 0.94466 0.95339 0.96696 0.97056 0.99055 1.00230 1.00641 1.01144 1.01946 1.02974 1.03706 1.05149 1.05527 1.05685 1.06588 1.07260 1.08026 1.08261 1.09526 1.10546 1.11090 1.12036 1.12929 1.13256 1.14778 1.16875 1.21198 1.22301 1.24867 1.27529 1.28565 1.28899 1.29981 1.30875 1.31509 1.32642 1.33059 1.34654 1.35802 1.38383 1.39692 1.40884 1.42815 1.43396 1.44205 1.45116 1.47474 1.48371 1.48810 1.50039 1.52343 1.54924 1.56302 1.57325 1.58160 1.61003 1.61402 1.63565 1.64108 1.68454 1.69483 1.70389 1.71934 1.73232 1.75924 1.77331 1.80119 1.81923 1.82469 1.84041 1.84430 2.02375 2.03913 2.04391 2.05242 2.05537 2.18932 2.22485 2.25578 2.29519 2.29903 2.31570 2.34458 2.35009 2.37182 2.40131 2.41759 2.44173 2.46724 2.52872 2.54811 2.56772 2.57420 2.60531 2.68593 2.69149 2.69960 2.70969 2.72438 2.73678 2.76914 2.78544 2.79477 2.80849 2.82895 2.84426 2.86880 3.06354 3.07280 3.07546 3.08735 3.09208 3.10358 3.11238 3.11383 3.11808 3.12297 3.14805 3.15062 3.16369 3.16612 3.16992 3.17593 3.20307 3.21268 3.28755 3.30393 3.31252 3.31862 3.32696 3.33613 3.34993 3.37716 3.39259 3.67948 3.69865 3.70603 3.71198 3.72548 3.73484 3.74511 3.75274 3.75316 3.89837 3.91771 3.92164 3.92686 3.93201 3.94217 3.94666 3.95559 3.96078 5.00484 5.01612 5.02065 5.02585 5.03243 5.04159 5.05821 5.06253 5.08169 5.36412 5.38436 5.40588 5.43121 5.44237 5.46509 5.47851 5.49572 5.50960 5.65518 5.65856 5.66099 5.68308 5.68432 5.69653 5.71203 5.73337 5.77302 49.88056 49.91402 49.91842 49.92044 49.92253 49.93225 49.93729 49.94966 49.97563 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.737364 0.314409 0.412662 0.408051 0.391534 0.369732 -0.752007 0.397693 -0.766667 0.364356 0.343989 0.410075 -0.757631 0.379722 -0.773343 0.350028 -0.733925 0.379172 -0.751297 0.411633 0.336376 -0.773675 0.400735 0.357779 -0.725517 0.371304 0.372177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.010293 -0.010324 0.007764 0.013625 -0.015264 0.014978 -0.003289 -0.015161 0.017965 -0.00000 2.43951730e-01 8.69650865e-01 -7.37571440e-01 1.01471412e+02 5.55822977e-01 9.87269071e+01 7.46395247e-01 -1.16087159e-01 9.80609363e+01 -13.6029 -6.4156 -0.0014 -0.0012 0.0000 14.4058 32.7828 53.2069 57.3026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1077 53.0812 57.1939 60.4330 63.1004 69.2796 76.9865 103.0448 167.5111 174.0348 176.0953 186.1739 193.6312 195.9237 201.4975 206.0182 221.3281 229.7573 235.7512 243.4461 247.7410 254.1610 261.6069 264.5345 275.1831 306.5926 413.1306 420.2582 443.9882 454.5329 471.6937 517.3627 546.6003 558.6158 575.6322 598.6324 627.3193 646.1935 661.0267 698.2121 702.4233 705.8209 719.7145 765.0375 829.9709 844.2994 890.8563 908.4165 1600.8703 1604.8532 1606.1395 1607.3546 1620.1344 1641.1297 1642.2815 1649.6029 1655.1741 3265.5425 3272.4573 3311.5223 3317.7618 3410.7517 3461.9697 3499.6497 3512.2498 3522.9891 3537.9086 3542.7100 3549.6771 3567.7996 3827.5272 3829.2350 3831.9120 3834.7913 3835.9030 5.2225 6.0143 6.2805 6.8333 7.0321 6.5311 6.9798 7.8275 2.5013 3.9708 3.9244 3.8923 4.3475 4.6436 4.5218 4.7754 4.0481 6.0213 5.5142 1.4465 1.2291 2.4989 2.4945 2.2312 1.7104 1.2848 1.0495 1.0521 1.0530 1.0811 1.0857 1.0342 1.0525 1.0475 1.0402 1.0396 1.0396 1.0389 1.0402 1.0694 1.0524 1.0513 1.0538 1.0528 1.0348 1.0363 1.0272 1.0309 1.0758 1.0726 1.0746 1.0724 1.0713 1.0685 1.0704 1.0710 1.0686 1.0665 1.0668 1.0664 1.0663 1.0646 1.0609 1.0545 1.0607 1.0546 1.0665 1.0764 1.0823 1.0765 1.0662 1.0672 1.0668 1.0671 1.0667 0.0032 0.0100 0.0121 0.0147 0.0165 0.0185 0.0244 0.0490 0.0414 0.0709 0.0717 0.0795 0.0960 0.1050 0.1082 0.1194 0.1168 0.1873 0.1806 0.0505 0.0444 0.0951 0.1006 0.0920 0.0763 0.0712 0.1055 0.1095 0.1223 0.1316 0.1423 0.1631 0.1853 0.1926 0.2031 0.2195 0.2410 0.2556 0.2678 0.3072 0.3059 0.3086 0.3216 0.3631 0.4200 0.4352 0.4803 0.5012 1.6243 1.6276 1.6333 1.6324 1.6568 1.6955 1.7010 1.7171 1.7248 6.7006 6.7308 6.8898 6.9152 7.2969 7.4918 7.6093 7.7089 7.7116 7.8649 7.9598 8.0346 8.0733 9.2031 9.2196 9.2294 9.2461 9.2475 3.4128 4.2152 0.9169 2.3949 1.4644 7.1046 5.5713 0.7427 15.9931 22.2245 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2348559988 27 27 27 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) -0.0259722718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.983676 1.547215 0.000000 3.634933 3.832338 3.622776 0.000000 4.221660 4.308021 3.687174 2.348553 0.000000 4.990771 5.658840 4.222941 4.477438 3.630649 0.000000 4.447149 5.239895 4.258466 3.332848 4.313049 3.087493 0.000000 4.923264 5.614977 4.661086 3.048794 3.866974 2.975748 0.988478 0.000000 2.781182 3.237769 3.094437 1.736286 3.690746 4.720521 2.806205 3.052195 0.000000 3.169805 3.820606 3.293899 2.119541 3.803919 4.076370 1.840726 2.213122 0.978648 0.000000 5.191793 6.016882 5.081527 4.122604 5.242472 3.759378 0.965085 1.562022 3.451681 2.489362 0.000000 1.800118 2.310923 2.199663 2.222782 3.684439 4.660835 3.226220 3.600218 0.982011 1.557868 3.940998 0.000000 4.454760 4.548143 3.746909 3.254669 0.979549 3.363213 4.740117 4.346060 4.406791 4.437343 5.679243 4.252921 0.000000 3.705997 3.865972 2.902406 3.345636 1.550831 3.060992 4.495691 4.303258 4.131722 4.144164 5.450496 3.791697 0.978710 0.000000 4.363938 4.478191 4.200443 0.990172 1.827336 4.491548 3.840455 3.330333 2.718561 2.977721 4.642223 3.144630 2.801259 3.176203 0.000000 4.900130 4.865884 4.856040 1.565735 2.493896 5.445964 4.657573 4.138287 3.204128 3.637135 5.394459 3.672229 3.458142 3.914867 0.964812 0.000000 4.474529 5.240945 3.752977 4.562667 4.056649 0.978159 2.807319 3.017878 4.444178 3.761612 3.439651 4.278621 3.853816 3.338288 4.780179 5.743899 0.000000 4.271717 5.092419 3.722424 4.046299 4.043976 1.540289 1.841059 2.180488 3.760416 2.967230 2.477833 3.741939 4.078128 3.634425 4.379573 5.328540 0.979239 0.000000 2.748042 3.173192 1.768048 4.083769 3.176497 2.998831 4.299925 4.510481 4.086180 3.991405 5.179694 3.448015 2.813565 1.845867 4.331690 5.136549 2.724922 3.120201 0.000000 3.212331 3.831258 2.313901 4.122776 3.351167 2.125220 3.624411 3.862564 4.047657 3.717441 4.455943 3.560286 3.032030 2.193274 4.380803 5.277501 1.740677 2.213357 0.990123 0.000000 3.311141 3.652396 2.354329 5.031428 3.943811 3.477499 5.124182 5.369276 5.002257 4.907026 5.961040 4.301580 3.412374 2.462034 5.242817 6.023704 3.180697 3.757876 0.965344 1.562096 0.000000 5.962156 6.429692 5.199614 4.448855 3.044020 1.854786 4.038060 3.466460 5.318067 4.829782 4.734353 5.425961 2.736430 3.003105 4.056409 4.889271 2.812703 3.117381 3.922034 3.377105 4.433235 0.000000 5.412708 5.765134 4.640447 3.945352 2.183379 2.221361 4.232292 3.698871 4.959640 4.638595 5.051670 4.983229 1.763234 2.140672 3.491809 4.293987 3.048388 3.359930 3.387128 3.071606 3.930641 0.988169 0.000000 6.819902 7.246736 6.014356 5.311151 3.699480 2.572350 4.949939 4.351619 6.265482 5.791902 5.591290 6.362282 3.257613 3.617399 4.821904 5.585359 3.545580 3.964893 4.606046 4.106681 4.984046 0.964730 1.565459 0.000000 5.851770 6.349969 5.485965 3.070824 3.307441 3.357520 2.738997 1.762403 3.936880 3.410950 3.244050 4.536351 3.826757 4.182215 2.800632 3.488069 3.861008 3.351514 5.058625 4.542366 5.908039 2.815020 3.024198 3.534262 0.000000 5.334783 5.719819 5.026832 2.226309 2.611331 3.672586 2.990490 2.131644 3.393635 3.092207 3.644752 3.991967 3.309219 3.724044 1.838815 2.513184 4.125296 3.636942 4.762713 4.425105 5.657881 3.087418 2.973935 3.847327 0.979297 0.000000 5.898048 6.399427 5.380358 3.489101 3.060313 2.675825 3.048658 2.171827 4.400314 3.860017 3.640689 4.829387 3.342349 3.711431 3.128613 3.903833 3.361923 3.083960 4.646861 4.090108 5.411246 1.858326 2.199106 2.561475 0.977712 1.540302 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3337,.3582,.0825;-3.7888,.431,-.7654;-2.6285,1.0435,.0547;-.6364,-1.6998,-1.2222;.334,.2897,-2.007;1.3964,1.4074,1.2799;.2949,-1.3948,1.9634;1.0335,-1.5458,1.324;-1.7382,-1.9198,.1017;-1.1143,-1.774,.8415;.4925,-1.9388,2.7357;-2.3287,-1.1351,.1038;.5215,1.2501,-1.9637;-.1535,1.6082,-1.3521;.0898,-1.5161,-1.8697;-.0682,-2.0921,-2.6274;.6288,1.3915,1.886;.4664,.4369,2.0322;-1.2379,2.1353,.0456;-.6059,1.9079,.773;-1.4398,3.0734,.1514;2.565,1.1953,-.1446;1.9103,1.2938,-.8782;3.3301,1.7315,-.3851;2.1833,-1.5905,-.0109;1.5375,-1.6537,-.7444;2.475,-.6577,-.0362; 0.7946154 0.6545989 0.5817608 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330437146401 -688.330437146 1 6.859640151719e+02 -2.849876463068e+03 8.643632065040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT63.800S Sat Oct 1 11:33:23 2022 -19.12942 -19.12851 -19.12763 -19.12713 -19.12230 -19.11598 -19.11548 -19.11413 -19.11261 -1.02846 -1.02087 -1.01744 -1.01658 -1.00873 -1.00164 -1.00009 -0.99412 -0.98983 -0.54370 -0.53964 -0.53883 -0.53683 -0.53098 -0.52424 -0.52275 -0.52118 -0.51996 -0.44290 -0.43054 -0.41627 -0.41003 -0.40485 -0.38992 -0.38623 -0.38434 -0.36491 -0.32994 -0.32717 -0.32705 -0.32678 -0.32174 -0.31841 -0.31781 -0.31660 -0.31525 0.00482 0.04122 0.04697 0.05123 0.07334 0.09141 0.09361 0.10024 0.10452 0.11772 0.12432 0.13074 0.13914 0.14235 0.14993 0.15329 0.16032 0.16968 0.17555 0.18467 0.18925 0.19866 0.20363 0.20872 0.21282 0.22033 0.22728 0.23154 0.23650 0.24182 0.25254 0.25615 0.25956 0.26570 0.26740 0.27046 0.27959 0.28159 0.28223 0.28910 0.29366 0.29908 0.30308 0.30509 0.32569 0.34213 0.36842 0.43716 0.45470 0.46296 0.46646 0.47323 0.48461 0.49428 0.50974 0.52237 0.53519 0.55609 0.56228 0.56843 0.57139 0.58353 0.59228 0.59750 0.61542 0.62413 0.62661 0.63729 0.64628 0.67099 0.67624 0.68272 0.93332 0.94466 0.95339 0.96696 0.97056 0.99055 1.00230 1.00641 1.01144 1.01946 1.02974 1.03706 1.05149 1.05527 1.05685 1.06588 1.07260 1.08026 1.08261 1.09526 1.10546 1.11090 1.12036 1.12929 1.13256 1.14778 1.16875 1.21198 1.22301 1.24867 1.27529 1.28565 1.28899 1.29981 1.30875 1.31509 1.32642 1.33059 1.34654 1.35802 1.38383 1.39692 1.40884 1.42815 1.43396 1.44205 1.45116 1.47474 1.48371 1.48810 1.50039 1.52343 1.54924 1.56302 1.57325 1.58160 1.61003 1.61402 1.63565 1.64108 1.68454 1.69483 1.70389 1.71934 1.73232 1.75924 1.77331 1.80119 1.81923 1.82469 1.84041 1.84430 2.02375 2.03913 2.04391 2.05242 2.05537 2.18932 2.22485 2.25578 2.29519 2.29903 2.31570 2.34458 2.35009 2.37182 2.40131 2.41759 2.44173 2.46724 2.52872 2.54811 2.56772 2.57420 2.60531 2.68593 2.69149 2.69960 2.70969 2.72438 2.73678 2.76914 2.78544 2.79477 2.80849 2.82895 2.84426 2.86880 3.06354 3.07280 3.07546 3.08735 3.09208 3.10358 3.11238 3.11383 3.11808 3.12297 3.14805 3.15062 3.16369 3.16612 3.16992 3.17593 3.20307 3.21268 3.28755 3.30393 3.31252 3.31862 3.32696 3.33613 3.34993 3.37716 3.39259 3.67948 3.69865 3.70603 3.71198 3.72548 3.73484 3.74511 3.75274 3.75316 3.89837 3.91771 3.92164 3.92686 3.93201 3.94217 3.94666 3.95559 3.96078 5.00484 5.01612 5.02065 5.02585 5.03243 5.04159 5.05821 5.06253 5.08169 5.36412 5.38436 5.40588 5.43121 5.44237 5.46509 5.47851 5.49572 5.50960 5.65518 5.65856 5.66099 5.68308 5.68432 5.69653 5.71203 5.73337 5.77302 49.88056 49.91402 49.91842 49.92044 49.92253 49.93225 49.93729 49.94966 49.97563 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.737364 0.314409 0.412662 0.408051 0.391534 0.369732 -0.752007 0.397693 -0.766667 0.364356 0.343989 0.410075 -0.757630 0.379721 -0.773343 0.350028 -0.733925 0.379172 -0.751298 0.411633 0.336376 -0.773675 0.400735 0.357779 -0.725517 0.371304 0.372177 0.00000 0.6201 2.2104 -1.8747 2.9640 -63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733 -3.0997 3.4852 -0.3855 -1.4744 7.6665 -0.8733 24.9728 45.0312 4.1701 -3.6575 56.3227 -35.6163 -6.8427 -58.4914 -3.6523 -8.4137 -1140.1506 -785.6162 -631.8854 90.1466 97.4402 -56.1765 7.4389 25.5262 -1.7257 -352.8419 -298.7600 -221.0398 -26.5363 3.9529 -24.8482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304371 RMSD=1.590e-09 Dipole=-0.470907,-1.039902,-0.2380494 Quadrupole=-0.1389914,-0.4419638,0.5809552,-2.4235646,4.5341902,3.6683737 PG=C01 [X(H18O9)] 0 0.0890394412 1.2202670988 -3.1242271289 0 -0.7202028509 1.1504805082 -3.6454210471 0 0.2646446365 0.3083039458 -2.8000290382 0 -1.6466619264 1.4398355011 0.0619723004 0 -1.843717902 -0.8987667969 -0.026395501 0 1.6496170816 -1.5111340259 0.7502845427 0 1.5278479821 1.5573228713 1.0702169849 0 0.8913589446 1.1933257728 1.7331476367 0 -0.4600269164 2.456944403 -0.6943854815 0 0.3081840272 2.2362689316 -0.1296683446 0 2.1312363809 2.1278398474 1.5619710901 0 -0.2635817648 2.051619557 -1.5670060651 0 -1.5397839186 -1.7952198039 -0.2784126787 0 -0.8728511398 -1.6442645703 -0.9786175224 0 -2.2016957546 0.7926075344 0.5654335463 0 -3.0899295189 1.1672864965 0.6043949915 0 2.2085943999 -0.9994374059 0.1318142283 0 2.089319258 -0.0718687616 0.4221555453 0 0.5853939158 -1.2563491665 -2.0417580235 0 1.2419713141 -1.1641279499 -1.3064049635 0 0.9331416184 -1.9423410892 -2.6251745063 0 0.2520337703 -2.2136405171 1.7470168331 0 -0.4455381948 -2.1866762588 1.047627893 0 0.1844747869 -3.0782555003 2.1696052141 0 -0.3755314524 0.3784092601 2.6480048025 0 -1.116108523 0.539800405 2.0279072049 0 -0.1421888168 -0.5585469919 2.4944313368 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2348559988 27 27 27 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) -0.0259722718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.983676 1.547215 0.000000 3.634933 3.832338 3.622776 0.000000 4.221660 4.308021 3.687174 2.348553 0.000000 4.990771 5.658840 4.222941 4.477438 3.630649 0.000000 4.447149 5.239895 4.258466 3.332848 4.313049 3.087493 0.000000 4.923264 5.614977 4.661086 3.048794 3.866974 2.975748 0.988478 0.000000 2.781182 3.237769 3.094437 1.736286 3.690746 4.720521 2.806205 3.052195 0.000000 3.169805 3.820606 3.293899 2.119541 3.803919 4.076370 1.840726 2.213122 0.978648 0.000000 5.191793 6.016882 5.081527 4.122604 5.242472 3.759378 0.965085 1.562022 3.451681 2.489362 0.000000 1.800118 2.310923 2.199663 2.222782 3.684439 4.660835 3.226220 3.600218 0.982011 1.557868 3.940998 0.000000 4.454760 4.548143 3.746909 3.254669 0.979549 3.363213 4.740117 4.346060 4.406791 4.437343 5.679243 4.252921 0.000000 3.705997 3.865972 2.902406 3.345636 1.550831 3.060992 4.495691 4.303258 4.131722 4.144164 5.450496 3.791697 0.978710 0.000000 4.363938 4.478191 4.200443 0.990172 1.827336 4.491548 3.840455 3.330333 2.718561 2.977721 4.642223 3.144630 2.801259 3.176203 0.000000 4.900130 4.865884 4.856040 1.565735 2.493896 5.445964 4.657573 4.138287 3.204128 3.637135 5.394459 3.672229 3.458142 3.914867 0.964812 0.000000 4.474529 5.240945 3.752977 4.562667 4.056649 0.978159 2.807319 3.017878 4.444178 3.761612 3.439651 4.278621 3.853816 3.338288 4.780179 5.743899 0.000000 4.271717 5.092419 3.722424 4.046299 4.043976 1.540289 1.841059 2.180488 3.760416 2.967230 2.477833 3.741939 4.078128 3.634425 4.379573 5.328540 0.979239 0.000000 2.748042 3.173192 1.768048 4.083769 3.176497 2.998831 4.299925 4.510481 4.086180 3.991405 5.179694 3.448015 2.813565 1.845867 4.331690 5.136549 2.724922 3.120201 0.000000 3.212331 3.831258 2.313901 4.122776 3.351167 2.125220 3.624411 3.862564 4.047657 3.717441 4.455943 3.560286 3.032030 2.193274 4.380803 5.277501 1.740677 2.213357 0.990123 0.000000 3.311141 3.652396 2.354329 5.031428 3.943811 3.477499 5.124182 5.369276 5.002257 4.907026 5.961040 4.301580 3.412374 2.462034 5.242817 6.023704 3.180697 3.757876 0.965344 1.562096 0.000000 5.962156 6.429692 5.199614 4.448855 3.044020 1.854786 4.038060 3.466460 5.318067 4.829782 4.734353 5.425961 2.736430 3.003105 4.056409 4.889271 2.812703 3.117381 3.922034 3.377105 4.433235 0.000000 5.412708 5.765134 4.640447 3.945352 2.183379 2.221361 4.232292 3.698871 4.959640 4.638595 5.051670 4.983229 1.763234 2.140672 3.491809 4.293987 3.048388 3.359930 3.387128 3.071606 3.930641 0.988169 0.000000 6.819902 7.246736 6.014356 5.311151 3.699480 2.572350 4.949939 4.351619 6.265482 5.791902 5.591290 6.362282 3.257613 3.617399 4.821904 5.585359 3.545580 3.964893 4.606046 4.106681 4.984046 0.964730 1.565459 0.000000 5.851770 6.349969 5.485965 3.070824 3.307441 3.357520 2.738997 1.762403 3.936880 3.410950 3.244050 4.536351 3.826757 4.182215 2.800632 3.488069 3.861008 3.351514 5.058625 4.542366 5.908039 2.815020 3.024198 3.534262 0.000000 5.334783 5.719819 5.026832 2.226309 2.611331 3.672586 2.990490 2.131644 3.393635 3.092207 3.644752 3.991967 3.309219 3.724044 1.838815 2.513184 4.125296 3.636942 4.762713 4.425105 5.657881 3.087418 2.973935 3.847327 0.979297 0.000000 5.898048 6.399427 5.380358 3.489101 3.060313 2.675825 3.048658 2.171827 4.400314 3.860017 3.640689 4.829387 3.342349 3.711431 3.128613 3.903833 3.361923 3.083960 4.646861 4.090108 5.411246 1.858326 2.199106 2.561475 0.977712 1.540302 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3337,.3582,.0825;-3.7888,.431,-.7654;-2.6285,1.0435,.0547;-.6364,-1.6998,-1.2222;.334,.2897,-2.007;1.3964,1.4074,1.2799;.2949,-1.3948,1.9634;1.0335,-1.5458,1.324;-1.7382,-1.9198,.1017;-1.1143,-1.774,.8415;.4925,-1.9388,2.7357;-2.3287,-1.1351,.1038;.5215,1.2501,-1.9637;-.1535,1.6082,-1.3521;.0898,-1.5161,-1.8697;-.0682,-2.0921,-2.6274;.6288,1.3915,1.886;.4664,.4369,2.0322;-1.2379,2.1353,.0456;-.6059,1.9079,.773;-1.4398,3.0734,.1514;2.565,1.1953,-.1446;1.9103,1.2938,-.8782;3.3301,1.7315,-.3851;2.1833,-1.5905,-.0109;1.5375,-1.6537,-.7444;2.475,-.6577,-.0362; 0.7946154 0.6545989 0.5817608 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330437146401 -688.330437146 1 6.859640151719e+02 -2.849876463068e+03 8.643632065040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8385 158.17 0.0268 0.000 44 46 -0.22048 45 46 0.64892 -688.042376157 2 Singlet-A 7.8784 157.37 0.0255 0.000 43 46 0.17854 44 46 0.62390 45 46 0.20851 3 Singlet-A 7.9080 156.78 0.0486 0.000 42 46 0.18537 43 46 0.64099 44 46 -0.12863 4 Singlet-A 7.9330 156.29 0.0263 0.000 42 46 0.64670 42 47 0.11826 43 46 -0.15752 44 46 0.14543 5 Singlet-A 7.9975 155.03 0.0323 0.000 41 46 0.66230 41 47 -0.16615 6 Singlet-A 8.1315 152.47 0.0593 0.000 38 46 0.13013 39 46 0.46739 40 46 0.46254 7 Singlet-A 8.1351 152.41 0.1086 0.000 39 46 -0.46671 40 46 0.47963 8 Singlet-A 8.1668 151.82 0.1335 0.000 38 46 0.65887 9 Singlet-A 8.2071 151.07 0.1464 0.000 37 46 0.66001 37 47 -0.11046 10 Singlet-A 8.8878 139.50 0.0109 0.000 41 46 0.17012 41 47 0.31411 41 50 -0.10802 44 47 0.10394 45 47 0.54739 45 50 -0.10850 11 Singlet-A 8.9822 138.03 0.0173 0.000 43 47 0.15404 44 47 0.62900 45 47 -0.15944 12 Singlet-A 8.9962 137.82 0.0081 0.000 36 46 -0.12646 38 47 0.12647 38 48 -0.13570 40 47 -0.10184 42 47 0.46650 42 48 -0.10017 43 47 0.34488 13 Singlet-A 9.0230 137.41 0.0161 0.000 41 47 0.39208 42 47 -0.11271 42 48 0.13561 43 47 0.31644 44 47 -0.18056 44 48 -0.16853 45 47 -0.26032 14 Singlet-A 9.0308 137.29 0.0103 0.000 36 46 -0.13867 41 47 -0.35291 42 47 -0.24866 43 47 0.36131 45 47 0.24366 45 48 0.15582 15 Singlet-A 9.0542 136.94 0.0108 0.000 36 46 -0.10138 42 47 0.13052 43 47 -0.25200 43 49 -0.10943 44 48 -0.30351 45 48 0.43014 45 49 0.17576 16 Singlet-A 9.0928 136.35 0.0442 0.000 36 46 0.18711 38 47 0.13807 39 47 -0.13249 40 48 0.11045 42 47 -0.17600 42 48 -0.15708 43 47 0.11229 43 48 -0.27237 43 49 0.11313 44 48 0.22771 45 48 0.35538 17 Singlet-A 9.1075 136.13 0.0262 0.000 36 46 0.10072 38 49 0.19353 40 46 0.11146 40 47 -0.23590 40 48 -0.14118 40 49 0.16944 42 49 -0.12736 43 48 0.29366 44 48 0.27278 44 49 0.17056 45 48 0.23447 18 Singlet-A 9.1226 135.91 0.0624 0.000 38 47 -0.16339 38 48 0.10052 38 49 -0.10101 39 47 0.12302 39 48 -0.16278 40 47 0.21383 42 47 0.27186 42 48 0.25582 44 48 0.38957 19 Singlet-A 9.1375 135.69 0.0109 0.000 36 46 -0.19253 38 48 -0.22686 39 48 -0.13262 39 49 -0.17660 40 47 -0.14370 40 49 0.12307 42 47 -0.12867 42 49 0.11177 43 48 -0.17336 43 49 -0.16913 44 48 0.12631 45 48 -0.22968 45 49 0.29350 20 Singlet-A 9.1415 135.63 0.0079 0.000 36 46 -0.26198 40 47 0.19081 40 48 0.10781 40 49 -0.17124 41 48 -0.11181 42 48 -0.19986 43 48 0.36975 44 48 0.10173 44 49 0.15698 45 49 0.22010 PT3013S Sat Oct 1 11:39:44 2022 -19.12942 -19.12851 -19.12763 -19.12713 -19.12230 -19.11598 -19.11548 -19.11413 -19.11261 -1.02846 -1.02087 -1.01744 -1.01658 -1.00873 -1.00164 -1.00009 -0.99412 -0.98983 -0.54370 -0.53964 -0.53883 -0.53683 -0.53098 -0.52424 -0.52275 -0.52118 -0.51996 -0.44290 -0.43054 -0.41627 -0.41003 -0.40485 -0.38992 -0.38623 -0.38434 -0.36491 -0.32994 -0.32717 -0.32705 -0.32678 -0.32174 -0.31841 -0.31781 -0.31660 -0.31525 0.00482 0.04122 0.04697 0.05123 0.07334 0.09141 0.09361 0.10024 0.10452 0.11772 0.12432 0.13074 0.13914 0.14235 0.14993 0.15329 0.16032 0.16968 0.17555 0.18467 0.18925 0.19866 0.20363 0.20872 0.21282 0.22033 0.22728 0.23154 0.23650 0.24182 0.25254 0.25615 0.25956 0.26570 0.26740 0.27046 0.27959 0.28159 0.28223 0.28910 0.29366 0.29908 0.30308 0.30509 0.32569 0.34213 0.36842 0.43716 0.45470 0.46296 0.46646 0.47323 0.48461 0.49428 0.50974 0.52237 0.53519 0.55609 0.56228 0.56843 0.57139 0.58353 0.59228 0.59750 0.61542 0.62413 0.62661 0.63729 0.64628 0.67099 0.67624 0.68272 0.93332 0.94466 0.95339 0.96696 0.97056 0.99055 1.00230 1.00641 1.01144 1.01946 1.02974 1.03706 1.05149 1.05527 1.05685 1.06588 1.07260 1.08026 1.08261 1.09526 1.10546 1.11090 1.12036 1.12929 1.13256 1.14778 1.16875 1.21198 1.22301 1.24867 1.27529 1.28565 1.28899 1.29981 1.30875 1.31509 1.32642 1.33059 1.34654 1.35802 1.38383 1.39692 1.40884 1.42815 1.43396 1.44205 1.45116 1.47474 1.48371 1.48810 1.50039 1.52343 1.54924 1.56302 1.57325 1.58160 1.61003 1.61402 1.63565 1.64108 1.68454 1.69483 1.70389 1.71934 1.73232 1.75924 1.77331 1.80119 1.81923 1.82469 1.84041 1.84430 2.02375 2.03913 2.04391 2.05242 2.05537 2.18932 2.22485 2.25578 2.29519 2.29903 2.31570 2.34458 2.35009 2.37182 2.40131 2.41759 2.44173 2.46724 2.52872 2.54811 2.56772 2.57420 2.60531 2.68593 2.69149 2.69960 2.70969 2.72438 2.73678 2.76914 2.78544 2.79477 2.80849 2.82895 2.84426 2.86880 3.06354 3.07280 3.07546 3.08735 3.09208 3.10358 3.11238 3.11383 3.11808 3.12297 3.14805 3.15062 3.16369 3.16612 3.16992 3.17593 3.20307 3.21268 3.28755 3.30393 3.31252 3.31862 3.32696 3.33613 3.34993 3.37716 3.39259 3.67948 3.69865 3.70603 3.71198 3.72548 3.73484 3.74511 3.75274 3.75316 3.89837 3.91771 3.92164 3.92686 3.93201 3.94217 3.94666 3.95559 3.96078 5.00484 5.01612 5.02065 5.02585 5.03243 5.04159 5.05821 5.06253 5.08169 5.36412 5.38436 5.40588 5.43121 5.44237 5.46509 5.47851 5.49572 5.50960 5.65518 5.65856 5.66099 5.68308 5.68432 5.69653 5.71203 5.73337 5.77302 49.88056 49.91402 49.91842 49.92044 49.92253 49.93225 49.93729 49.94966 49.97563 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.737364 0.314409 0.412662 0.408051 0.391534 0.369732 -0.752007 0.397693 -0.766667 0.364356 0.343989 0.410075 -0.757630 0.379721 -0.773343 0.350028 -0.733925 0.379172 -0.751298 0.411633 0.336376 -0.773675 0.400735 0.357779 -0.725517 0.371304 0.372177 -0.00000 0.6201 2.2104 -1.8747 2.9640 -63.0133 -56.4284 -60.2991 -1.4744 7.6665 -0.8733 -3.0997 3.4852 -0.3855 -1.4744 7.6665 -0.8733 24.9728 45.0312 4.1701 -3.6575 56.3227 -35.6163 -6.8427 -58.4914 -3.6523 -8.4137 -1140.1506 -785.6162 -631.8854 90.1466 97.4402 -56.1765 7.4389 25.5262 -1.7257 -352.8419 -298.7600 -221.0398 -26.5363 3.9529 -24.8482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304371 RMSD=1.590e-09 PG=C01 [X(H18O9)] 0 0.0890394412 1.2202670988 -3.1242271289 0 -0.7202028509 1.1504805082 -3.6454210471 0 0.2646446365 0.3083039458 -2.8000290382 0 -1.6466619264 1.4398355011 0.0619723004 0 -1.843717902 -0.8987667969 -0.026395501 0 1.6496170816 -1.5111340259 0.7502845427 0 1.5278479821 1.5573228713 1.0702169849 0 0.8913589446 1.1933257728 1.7331476367 0 -0.4600269164 2.456944403 -0.6943854815 0 0.3081840272 2.2362689316 -0.1296683446 0 2.1312363809 2.1278398474 1.5619710901 0 -0.2635817648 2.051619557 -1.5670060651 0 -1.5397839186 -1.7952198039 -0.2784126787 0 -0.8728511398 -1.6442645703 -0.9786175224 0 -2.2016957546 0.7926075344 0.5654335463 0 -3.0899295189 1.1672864965 0.6043949915 0 2.2085943999 -0.9994374059 0.1318142283 0 2.089319258 -0.0718687616 0.4221555453 0 0.5853939158 -1.2563491665 -2.0417580235 0 1.2419713141 -1.1641279499 -1.3064049635 0 0.9331416184 -1.9423410892 -2.6251745063 0 0.2520337703 -2.2136405171 1.7470168331 0 -0.4455381948 -2.1866762588 1.047627893 0 0.1844747869 -3.0782555003 2.1696052141 0 -0.3755314524 0.3784092601 2.6480048025 0 -1.116108523 0.539800405 2.0279072049 0 -0.1421888168 -0.5585469919 2.4944313368 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.089,1.2203,-3.1242;-.7202,1.1505,-3.6454;.2646,.3083,-2.8;-1.6467,1.4398,.062;-1.8437,-.8988,-.0264;1.6496,-1.5111,.7503;1.5278,1.5573,1.0702;.8914,1.1933,1.7331;-.46,2.4569,-.6944;.3082,2.2363,-.1297;2.1312,2.1278,1.562;-.2636,2.0516,-1.567;-1.5398,-1.7952,-.2784;-.8729,-1.6443,-.9786;-2.2017,.7926,.5654;-3.0899,1.1673,.6044;2.2086,-.9994,.1318;2.0893,-.0719,.4222;.5854,-1.2563,-2.0418;1.242,-1.1641,-1.3064;.9331,-1.9423,-2.6252;.252,-2.2136,1.747;-.4455,-2.1867,1.0476;.1845,-3.0783,2.1696;-.3755,.3784,2.648;-1.1161,.5398,2.0279;-.1422,-.5585,2.4944; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.2348559988 27 27 27 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) -0.0259722718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965084 0.000000 0.983676 1.547215 0.000000 3.634933 3.832338 3.622776 0.000000 4.221660 4.308021 3.687174 2.348553 0.000000 4.990771 5.658840 4.222941 4.477438 3.630649 0.000000 4.447149 5.239895 4.258466 3.332848 4.313049 3.087493 0.000000 4.923264 5.614977 4.661086 3.048794 3.866974 2.975748 0.988478 0.000000 2.781182 3.237769 3.094437 1.736286 3.690746 4.720521 2.806205 3.052195 0.000000 3.169805 3.820606 3.293899 2.119541 3.803919 4.076370 1.840726 2.213122 0.978648 0.000000 5.191793 6.016882 5.081527 4.122604 5.242472 3.759378 0.965085 1.562022 3.451681 2.489362 0.000000 1.800118 2.310923 2.199663 2.222782 3.684439 4.660835 3.226220 3.600218 0.982011 1.557868 3.940998 0.000000 4.454760 4.548143 3.746909 3.254669 0.979549 3.363213 4.740117 4.346060 4.406791 4.437343 5.679243 4.252921 0.000000 3.705997 3.865972 2.902406 3.345636 1.550831 3.060992 4.495691 4.303258 4.131722 4.144164 5.450496 3.791697 0.978710 0.000000 4.363938 4.478191 4.200443 0.990172 1.827336 4.491548 3.840455 3.330333 2.718561 2.977721 4.642223 3.144630 2.801259 3.176203 0.000000 4.900130 4.865884 4.856040 1.565735 2.493896 5.445964 4.657573 4.138287 3.204128 3.637135 5.394459 3.672229 3.458142 3.914867 0.964812 0.000000 4.474529 5.240945 3.752977 4.562667 4.056649 0.978159 2.807319 3.017878 4.444178 3.761612 3.439651 4.278621 3.853816 3.338288 4.780179 5.743899 0.000000 4.271717 5.092419 3.722424 4.046299 4.043976 1.540289 1.841059 2.180488 3.760416 2.967230 2.477833 3.741939 4.078128 3.634425 4.379573 5.328540 0.979239 0.000000 2.748042 3.173192 1.768048 4.083769 3.176497 2.998831 4.299925 4.510481 4.086180 3.991405 5.179694 3.448015 2.813565 1.845867 4.331690 5.136549 2.724922 3.120201 0.000000 3.212331 3.831258 2.313901 4.122776 3.351167 2.125220 3.624411 3.862564 4.047657 3.717441 4.455943 3.560286 3.032030 2.193274 4.380803 5.277501 1.740677 2.213357 0.990123 0.000000 3.311141 3.652396 2.354329 5.031428 3.943811 3.477499 5.124182 5.369276 5.002257 4.907026 5.961040 4.301580 3.412374 2.462034 5.242817 6.023704 3.180697 3.757876 0.965344 1.562096 0.000000 5.962156 6.429692 5.199614 4.448855 3.044020 1.854786 4.038060 3.466460 5.318067 4.829782 4.734353 5.425961 2.736430 3.003105 4.056409 4.889271 2.812703 3.117381 3.922034 3.377105 4.433235 0.000000 5.412708 5.765134 4.640447 3.945352 2.183379 2.221361 4.232292 3.698871 4.959640 4.638595 5.051670 4.983229 1.763234 2.140672 3.491809 4.293987 3.048388 3.359930 3.387128 3.071606 3.930641 0.988169 0.000000 6.819902 7.246736 6.014356 5.311151 3.699480 2.572350 4.949939 4.351619 6.265482 5.791902 5.591290 6.362282 3.257613 3.617399 4.821904 5.585359 3.545580 3.964893 4.606046 4.106681 4.984046 0.964730 1.565459 0.000000 5.851770 6.349969 5.485965 3.070824 3.307441 3.357520 2.738997 1.762403 3.936880 3.410950 3.244050 4.536351 3.826757 4.182215 2.800632 3.488069 3.861008 3.351514 5.058625 4.542366 5.908039 2.815020 3.024198 3.534262 0.000000 5.334783 5.719819 5.026832 2.226309 2.611331 3.672586 2.990490 2.131644 3.393635 3.092207 3.644752 3.991967 3.309219 3.724044 1.838815 2.513184 4.125296 3.636942 4.762713 4.425105 5.657881 3.087418 2.973935 3.847327 0.979297 0.000000 5.898048 6.399427 5.380358 3.489101 3.060313 2.675825 3.048658 2.171827 4.400314 3.860017 3.640689 4.829387 3.342349 3.711431 3.128613 3.903833 3.361923 3.083960 4.646861 4.090108 5.411246 1.858326 2.199106 2.561475 0.977712 1.540302 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3337,.3582,.0825;-3.7888,.431,-.7654;-2.6285,1.0435,.0547;-.6364,-1.6998,-1.2222;.334,.2897,-2.007;1.3964,1.4074,1.2799;.2949,-1.3948,1.9634;1.0335,-1.5458,1.324;-1.7382,-1.9198,.1017;-1.1143,-1.774,.8415;.4925,-1.9388,2.7357;-2.3287,-1.1351,.1038;.5215,1.2501,-1.9637;-.1535,1.6082,-1.3521;.0898,-1.5161,-1.8697;-.0682,-2.0921,-2.6274;.6288,1.3915,1.886;.4664,.4369,2.0322;-1.2379,2.1353,.0456;-.6059,1.9079,.773;-1.4398,3.0734,.1514;2.565,1.1953,-.1446;1.9103,1.2938,-.8782;3.3301,1.7315,-.3851;2.1833,-1.5905,-.0109;1.5375,-1.6537,-.7444;2.475,-.6577,-.0362; 0.7946154 0.6545989 0.5817608 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= 513 RedAO= T EigKep= 1.45D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337537482116 -688.354515342585 -0.016977860469 -688.354588363896 -0.000073021311 -688.354601247463 -0.000012883566 -688.354608184631 -0.000006937169 -688.354608242288 -0.000000057657 -688.354608252754 -0.000000010466 -688.354608253225 -0.000000000472 -688.354608253 8 6.859042075590e+02 -2.850070151484e+03 8.645925314262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT932.300S Sat Oct 1 11:41:41 2022 -19.12905 -19.12812 -19.12727 -19.12681 -19.12216 -19.11591 -19.11543 -19.11408 -19.11247 -1.02749 -1.01993 -1.01647 -1.01564 -1.00772 -1.00060 -0.99905 -0.99308 -0.98878 -0.54261 -0.53854 -0.53773 -0.53573 -0.52991 -0.52322 -0.52173 -0.52011 -0.51892 -0.44298 -0.43061 -0.41635 -0.41009 -0.40504 -0.39002 -0.38642 -0.38451 -0.36518 -0.33014 -0.32737 -0.32727 -0.32697 -0.32199 -0.31861 -0.31803 -0.31685 -0.31551 0.00386 0.03970 0.04509 0.04935 0.07159 0.08992 0.09204 0.09880 0.10395 0.11649 0.12318 0.12990 0.13693 0.14081 0.14818 0.15146 0.15861 0.16851 0.17390 0.18260 0.18698 0.19628 0.20005 0.20488 0.20972 0.21700 0.22249 0.22855 0.23347 0.23713 0.24815 0.25228 0.25574 0.26244 0.26448 0.26814 0.27498 0.27675 0.27878 0.28349 0.28999 0.29404 0.29805 0.30075 0.31925 0.33377 0.34951 0.40951 0.42705 0.44427 0.44888 0.45439 0.46335 0.46652 0.48833 0.49328 0.49791 0.50687 0.52015 0.52238 0.53145 0.53551 0.54338 0.55396 0.55634 0.56339 0.56850 0.57815 0.58279 0.59132 0.60270 0.60422 0.64534 0.65023 0.65368 0.65724 0.66624 0.68018 0.68574 0.68900 0.69544 0.71641 0.73114 0.73475 0.76209 0.77489 0.78779 0.80732 0.81975 0.83803 0.83861 0.84470 0.85352 0.86084 0.86271 0.86542 0.87533 0.88080 0.89120 0.89839 0.90199 0.90915 0.91237 0.92057 0.92783 0.93537 0.94334 0.95012 0.95875 0.96920 0.97613 0.97980 0.98436 0.99057 1.00479 1.01634 1.01935 1.02982 1.03732 1.04046 1.04920 1.05277 1.06353 1.06837 1.08494 1.08961 1.09129 1.09570 1.10603 1.11070 1.11750 1.12753 1.14597 1.15150 1.16877 1.17325 1.19117 1.20627 1.21138 1.21762 1.22363 1.23814 1.24523 1.25203 1.25900 1.27057 1.27922 1.29037 1.30034 1.32427 1.34375 1.35493 1.36218 1.37183 1.38014 1.40231 1.40863 1.42080 1.43117 1.44541 1.45609 1.45946 1.48025 1.48960 1.50991 1.51663 1.52551 1.53125 1.54212 1.54622 1.56359 1.57132 1.57877 1.58525 1.60043 1.62257 1.64096 1.66808 1.68655 1.71503 1.72383 1.75005 1.76100 1.77368 1.79805 1.82206 1.84321 1.88243 1.90946 1.97515 1.99287 2.01824 2.06518 2.09955 2.13342 2.16312 2.18242 2.19624 2.20267 2.22608 2.23993 2.25335 2.27077 2.29637 2.33371 2.34921 2.35746 2.67496 2.72016 2.72881 2.72962 2.75259 2.75474 2.75910 2.77232 2.78766 2.82256 2.85589 2.87029 2.87121 2.90603 2.93683 2.96061 3.00150 3.03179 3.08035 3.11874 3.12636 3.14997 3.16423 3.17499 3.19190 3.21359 3.22868 3.23200 3.25127 3.25998 3.27208 3.28728 3.31320 3.32560 3.34265 3.35873 3.36320 3.38359 3.39007 3.40566 3.40913 3.42342 3.43329 3.43905 3.45547 3.46575 3.47227 3.48131 3.48209 3.48638 3.50470 3.51428 3.52420 3.52747 3.53760 3.54799 3.55600 3.56480 3.57665 3.59088 3.60063 3.62158 3.63424 3.79067 3.81312 3.82875 3.83542 3.85196 3.91580 3.93382 3.95811 3.97213 4.02996 4.04243 4.05221 4.06036 4.07032 4.11130 4.13936 4.14603 4.15558 4.17955 4.19303 4.19394 4.20592 4.21074 4.23408 4.25131 4.26011 4.27382 4.33092 4.33489 4.34766 4.35976 4.36729 4.37826 4.39711 4.40824 4.41390 4.63299 4.64059 4.64597 4.65142 4.66576 4.73336 4.74103 4.76960 4.78621 4.84700 4.85444 4.85484 4.87001 4.87641 4.89117 4.89965 4.91185 4.92091 5.03590 5.03971 5.04342 5.04799 5.05913 5.12816 5.13358 5.15746 5.17133 5.19447 5.20763 5.21616 5.22375 5.22945 5.24576 5.25463 5.27038 5.27185 5.28479 5.28951 5.30530 5.31292 5.32129 5.33408 5.34722 5.35735 5.36594 5.37064 5.37727 5.38182 5.39223 5.40363 5.40967 5.42247 5.42871 5.44401 5.45077 5.46265 5.46570 5.47325 5.48234 5.52784 5.54882 5.55922 5.56604 5.57878 5.58016 5.59026 5.59364 5.59752 5.60211 5.60581 5.61432 5.62434 5.64357 5.67689 5.68881 5.69084 5.71198 5.73761 5.74438 5.76324 5.76957 5.78558 5.81635 5.82657 5.88794 5.90061 5.91460 5.92466 5.94472 5.95907 6.93980 6.94153 6.95687 6.96430 6.96799 6.99747 7.00300 7.00809 7.02056 7.02519 7.03450 7.05794 7.06532 7.07389 7.11299 7.11521 7.12963 7.19157 14.36061 14.36784 14.37191 14.37746 14.38474 14.38738 14.39226 14.39411 14.39931 14.40304 14.40521 14.40643 14.41390 14.41978 14.42876 14.43887 14.45077 14.46194 14.46220 14.47544 14.47938 14.49071 14.49410 14.50228 14.51191 14.52080 14.52524 14.66686 14.67013 14.67388 14.68063 14.68259 14.69720 14.70460 14.70651 14.71665 15.04976 15.05583 15.06114 15.06538 15.06889 15.07615 15.07995 15.08501 15.08948 50.00756 50.02078 50.03084 50.03861 50.04598 50.07184 50.07653 50.08354 50.10944 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.803409 0.293840 0.495083 0.477481 0.423439 0.389614 -0.770780 0.471771 -0.872329 0.419795 0.302969 0.457832 -0.846861 0.418795 -0.775238 0.312418 -0.820282 0.416551 -0.785102 0.491720 0.298094 -0.749576 0.449629 0.319796 -0.807209 0.405947 0.386013 -0.00000 0.5991 2.1176 -1.7608 2.8184 -62.1903 -55.7523 -59.5576 -1.3345 7.3400 -0.8187 -3.0236 3.4144 -0.3909 -1.3345 7.3400 -0.8187 24.3096 43.5985 4.0917 -3.4373 54.2694 -34.1882 -6.6309 -56.8539 -3.6066 -8.4125 -1126.8749 -779.3318 -624.0998 90.1760 94.9141 -55.1183 7.7135 23.4074 -1.6260 -348.7178 -298.0806 -218.1046 -26.0302 4.2514 -23.8020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546083 RMSD=7.798e-09 Dipole=-0.4377513,-0.9936546,-0.2249072 Quadrupole=-0.1364533,-0.3515234,0.4879767,-2.3550434,4.3395546,3.5153235 PG=C01 [X(H18O9)] 0 0.0890394412 1.2202670988 -3.1242271289 0 -0.7202028509 1.1504805082 -3.6454210471 0 0.2646446365 0.3083039458 -2.8000290382 0 -1.6466619264 1.4398355011 0.0619723004 0 -1.843717902 -0.8987667969 -0.026395501 0 1.6496170816 -1.5111340259 0.7502845427 0 1.5278479821 1.5573228713 1.0702169849 0 0.8913589446 1.1933257728 1.7331476367 0 -0.4600269164 2.456944403 -0.6943854815 0 0.3081840272 2.2362689316 -0.1296683446 0 2.1312363809 2.1278398474 1.5619710901 0 -0.2635817648 2.051619557 -1.5670060651 0 -1.5397839186 -1.7952198039 -0.2784126787 0 -0.8728511398 -1.6442645703 -0.9786175224 0 -2.2016957546 0.7926075344 0.5654335463 0 -3.0899295189 1.1672864965 0.6043949915 0 2.2085943999 -0.9994374059 0.1318142283 0 2.089319258 -0.0718687616 0.4221555453 0 0.5853939158 -1.2563491665 -2.0417580235 0 1.2419713141 -1.1641279499 -1.3064049635 0 0.9331416184 -1.9423410892 -2.6251745063 0 0.2520337703 -2.2136405171 1.7470168331 0 -0.4455381948 -2.1866762588 1.047627893 0 0.1844747869 -3.0782555003 2.1696052141 0 -0.3755314524 0.3784092601 2.6480048025 0 -1.116108523 0.539800405 2.0279072049 0 -0.1421888168 -0.5585469919 2.4944313368