Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF112 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1947,-1.1998,-1.6465;-1.9664,2.3121,1.1348;2.0447,.5406,-4.2721;1.0543,.5245,.9781;1.9769,.7079,.7032;1.8706,2.6056,-1.9031;1.0446,2.6294,-1.3855;1.0895,.152,1.8902;2.5277,2.2517,-1.2819;-2.7033,2.0878,1.7247;-2.3502,1.3811,2.2975;1.7394,.3544,-3.3788;1.7487,1.2179,-2.8968;-2.1198,.957,-1.9529;-2.5939,1.475,-2.6112;-2.8018,.668,-1.2916;.1719,-1.7372,-.2409;.5097,-.8833,.1164;-.0615,-1.5636,-1.1881;-.4833,2.4345,-.2522;-1.0353,1.9312,-.8848;.002,1.7514,.2555;-2.1875,-1.7894,1.0447;-2.4032,-2.7038,1.2559;-1.3301,-1.817,.5508;-.529,-1.1214,-2.7661;.2595,-.632,-3.0692;-1.1662,-.4139,-2.5392;-3.8059,.226,-.0332;-3.5339,.9238,.599;-3.3498,-.5695,.2984;1.0137,-3.2273,2.0678;1.9504,-3.4234,1.9638;.7462,-2.8726,1.2044;-1.7827,-.1519,3.161;-1.9509,-.7959,2.4341;-2.3761,-.4132,3.8733;3.5018,1.025,-.1297;4.3089,1.0282,.3938;3.5144,.1903,-.6537;.9277,-.7313,3.3843;.9762,-1.6303,3.0045;2.4772,-1.6115,-1.1506;-.0299,-.5524,3.453;2.7324,-.7072,-2.3571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372122/Gau-145350.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372122/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF112/opt-b3lyp.chk #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 15-agua/ CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 4 4 4 4 5 6 6 6 7 8 10 10 11 12 12 12 14 14 14 14 16 17 17 17 17 19 20 20 23 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 41 41 40 43 45 10 12 5 8 18 22 38 7 9 13 20 41 11 30 35 13 27 45 15 16 21 28 29 18 19 25 34 26 21 22 24 25 31 36 27 28 30 31 33 34 42 36 37 44 39 40 42 44 1.7378 0.9646 0.9804 0.9702 0.9622 0.98 0.9859 1.7381 1.7706 1.7662 0.9751 0.9711 1.711 1.9122 1.7431 0.9758 1.8198 1.8487 0.989 1.8052 1.7767 0.9625 0.993 1.8073 1.7699 1.6694 0.9854 0.9909 1.6997 1.9255 1.7042 0.9789 0.9797 0.963 0.9899 1.8429 1.7244 0.9763 0.9789 0.9801 0.9752 0.9626 0.971 1.8518 0.9855 0.9633 1.8215 0.962 0.9856 0.9771 0.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 40 40 43 5 5 5 8 8 18 7 7 9 2 2 11 3 3 3 13 13 27 15 15 15 16 16 21 18 18 18 19 19 25 7 7 21 24 24 24 25 25 31 19 19 27 16 16 30 33 33 34 17 11 11 11 36 36 37 5 5 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 18 22 18 22 22 9 13 13 11 30 30 13 27 45 27 45 45 16 21 28 21 28 28 19 25 34 25 34 34 21 22 22 25 31 36 31 36 36 27 28 28 30 31 31 34 42 42 32 36 37 44 37 44 44 39 40 40 42 44 44 100.6343 95.6785 103.6641 107.2568 107.9088 108.3801 99.4277 131.3507 99.9443 104.0364 105.5348 97.1354 104.4487 96.807 93.7299 106.2862 121.6748 118.1749 113.6537 103.6628 91.8953 105.8902 114.185 117.1126 100.105 111.4223 106.855 105.9938 100.0594 97.8501 104.2018 153.0091 83.469 96.8909 88.9881 104.8128 106.0825 125.1725 113.6521 111.2665 107.415 91.8012 101.3032 98.7123 103.6154 97.5201 101.0117 103.3902 104.2693 104.4802 97.4235 164.7905 98.3354 112.4107 123.5471 105.2411 97.9817 114.4944 117.9207 96.3001 106.3454 97.3809 93.3536 104.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 1 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 1 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 45 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 45 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 12 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 12 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 2 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8977 176.5703 176.4283 174.2 173.6538 185.2586 181.8996 181.2694 172.2003 175.6114 172.7364 171.2585 169.0021 173.9531 174.1995 170.6873 172.8091 166.5457 168.9399 187.9671 182.6851 169.145 189.2715 184.7785 183.4631 173.3524 185.2793 183.8464 183.3578 181.9716 184.3481 182.5291 177.9864 191.9856 182.3178 172.5728 177.2664 180.2632 177.368 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 40 40 40 43 43 43 43 43 45 45 5 5 5 8 8 8 22 22 22 5 5 8 8 18 18 8 8 18 18 22 22 5 5 18 18 22 22 7 7 7 9 9 9 9 9 13 13 2 2 11 11 2 2 2 30 30 30 3 3 13 13 45 45 15 15 16 16 28 28 15 15 16 16 21 21 15 15 21 21 28 28 18 18 18 19 19 19 34 34 34 18 18 25 25 34 34 18 19 25 24 24 25 25 36 36 24 24 24 25 25 25 31 31 31 33 42 33 33 34 34 11 11 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 12 12 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 20 20 20 20 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 34 34 34 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 34 34 41 41 41 41 41 41 41 41 41 41 3 13 27 3 13 27 5 39 5 39 19 25 34 19 25 34 19 25 34 7 21 7 21 7 21 39 40 39 40 39 40 42 44 42 44 42 44 3 27 45 3 27 45 21 22 21 22 16 31 16 31 36 37 44 36 37 44 19 28 19 28 19 28 7 22 7 22 7 22 19 27 19 27 19 27 30 31 30 31 30 31 24 31 36 24 31 36 24 31 36 27 28 27 28 27 28 32 32 32 16 30 16 30 16 30 11 37 44 11 37 44 11 37 44 17 17 8 44 8 44 8 42 8 42 8 42 111.7182 -5.0498 -119.3315 -147.4323 95.7996 -18.4821 -12.869 108.4511 91.3731 -147.3068 -76.8524 175.0776 91.2753 172.2219 64.1519 -19.6504 37.6503 -70.4197 -154.222 18.4403 113.95 153.3056 -111.1846 -93.3666 2.1431 -13.2519 98.9747 -120.1472 -7.9206 135.9327 -111.8407 -89.1656 166.5164 21.518 -82.7999 127.2966 22.9787 137.2836 -2.3751 -98.4872 -116.7635 103.5778 7.4657 -126.8894 -22.4113 -27.2096 77.2685 -9.9451 91.7286 -114.5639 -12.8902 -78.702 172.3748 24.6645 17.6841 -91.2391 121.0506 157.553 -102.0873 -72.9998 27.3599 31.9769 132.3367 -81.3399 -172.5815 166.5338 75.2922 50.7823 -40.4593 -179.2411 78.3477 -54.6577 -157.0689 52.387 -50.0242 -100.0297 155.3259 18.1354 -86.5091 128.8741 24.2297 -145.6552 73.6849 -23.8887 105.3089 -35.351 -132.9246 -48.5953 170.7448 73.1712 47.5532 -57.8308 151.257 45.8731 -106.0526 148.5634 26.7347 178.8076 -72.5702 -127.6934 133.8677 4.33 -94.1089 112.2813 13.8424 -150.7209 -34.9183 84.3444 91.8467 -152.3507 -33.088 -20.5232 95.2794 -145.4579 -111.069 -4.012 84.5554 178.6032 -21.6261 72.4217 -29.0923 -125.6285 73.7555 -22.7807 -175.6652 87.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1466.9759423934 45 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= 510 RedAO= T EigKep= 1.14D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00116 0.00256 0.00315 0.00350 0.00367 0.00395 0.00448 0.00458 0.00473 0.00510 0.00546 0.00595 0.00686 0.00730 0.00814 0.00984 0.01045 0.01088 0.01175 0.01370 0.01411 0.01572 0.01613 0.02018 0.02159 0.02370 0.02631 0.02676 0.02883 0.03050 0.03068 0.03257 0.03349 0.03447 0.03611 0.03804 0.03908 0.03953 0.04037 0.04183 0.04322 0.04400 0.04476 0.04605 0.04766 0.04808 0.04849 0.04884 0.04965 0.05056 0.05110 0.05231 0.05258 0.05376 0.05462 0.05515 0.05560 0.05640 0.05760 0.05828 0.05838 0.05889 0.05932 0.06042 0.06152 0.06185 0.06219 0.06308 0.06377 0.06416 0.06478 0.06522 0.06604 0.06692 0.06771 0.06924 0.07025 0.07105 0.07214 0.07246 0.07405 0.07495 0.07624 0.07815 0.07985 0.08058 0.08148 0.08469 0.08879 0.09377 0.09514 0.09660 0.10211 0.10645 0.11722 0.12210 0.16799 0.18090 0.39865 0.40856 0.42690 0.43645 0.44458 0.45777 0.47407 0.47910 0.48115 0.48694 0.49119 0.49446 0.49652 0.49922 0.50087 0.50412 0.50884 0.51142 0.51554 0.51730 0.52058 0.53371 0.54212 0.54785 0.54802 0.54903 0.54979 0.55041 0.55088 0.55960 -1.05377496e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.37300 1.83766 1.85141 1.84488 1.82312 1.85007 1.85958 3.35770 3.34203 3.41270 1.84823 1.84658 3.32480 3.60770 3.37696 1.84956 3.49897 3.51519 1.86671 3.41184 3.46879 1.82380 1.87046 3.45472 3.37440 3.28049 1.86166 1.87068 3.34519 3.46518 3.27061 1.85190 1.85395 1.82381 1.86466 3.47136 3.35046 1.85081 1.85307 1.85402 1.84893 1.82378 1.84702 3.50846 1.86138 1.82451 3.45725 1.82282 1.86258 1.85076 1.85067 1.77702 1.66449 1.81392 1.87462 1.82776 1.97198 1.70305 2.37141 1.55156 1.82774 1.88729 1.68362 1.83450 1.68623 1.60547 1.86122 2.14824 2.18924 1.90636 1.80019 1.51570 1.85562 2.05078 2.08169 1.72688 1.98406 1.73670 1.86474 1.75180 1.76476 1.78049 2.61714 1.45329 1.73530 1.50302 1.85560 1.85537 2.18563 2.03280 1.94866 1.87224 1.53914 1.75921 1.73285 1.82961 1.69199 1.78386 1.80927 1.83417 1.93876 1.71581 2.85547 1.73881 1.97014 2.12240 1.84417 1.69722 2.01298 2.18058 1.70100 1.86627 1.68893 1.62530 1.83185 2.94683 3.00830 3.06918 3.11432 2.97529 2.99316 3.16133 3.13463 3.21823 3.07973 3.01835 3.05668 2.99459 2.94577 3.05972 3.01235 2.94673 3.00463 2.92439 2.94348 3.34003 3.20602 2.95267 3.32941 3.20080 3.23437 2.95568 3.17819 3.18878 3.29493 3.14855 3.26923 3.11905 3.10920 3.31028 3.24778 2.96857 3.11285 3.10628 3.06920 1.85993 -0.24501 -2.14509 -2.64436 1.53389 -0.36619 -0.08560 2.19167 1.73716 -2.26876 -1.43206 2.97671 1.51303 2.94511 1.07069 -0.39299 0.56652 -1.30790 -2.77158 0.22983 1.91931 2.87484 -1.71887 -1.62052 0.06896 -0.47923 1.55480 -2.25923 -0.22521 2.43675 -1.81241 -1.44291 3.00646 0.41289 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0.00017 -0.00003 -0.00002 0.00030 0.00009 0.00010 -0.00045 -0.00042 -0.00025 -0.00021 0.00017 0.00021 0.00162 0.00114 0.00146 -0.00002 0.00002 -0.00000 0.00003 -0.00010 -0.00006 -0.00013 -0.00047 -0.00049 0.00004 -0.00030 -0.00032 0.00014 -0.00020 -0.00022 -0.00168 -0.00165 0.00051 0.00041 0.00046 0.00036 0.00021 0.00014 0.00025 0.00018 0.00021 0.00014 3.37350 1.83766 1.85141 1.84489 1.82312 1.85008 1.85958 3.35800 3.34227 3.41247 1.84822 1.84658 3.32532 3.60771 3.37687 1.84957 3.49903 3.51488 1.86666 3.41187 3.46864 1.82380 1.87045 3.45445 3.37435 3.28039 1.86163 1.87071 3.34506 3.46520 3.27034 1.85192 1.85394 1.82381 1.86467 3.47139 3.35060 1.85082 1.85308 1.85402 1.84893 1.82377 1.84702 3.50835 1.86137 1.82451 3.45761 1.82282 1.86253 1.85077 1.85064 1.77703 1.66459 1.81393 1.87469 1.82779 1.97199 1.70325 2.37135 1.55126 1.82772 1.88714 1.68352 1.83444 1.68607 1.60544 1.86123 2.14797 2.18956 1.90636 1.80041 1.51546 1.85567 2.05063 2.08157 1.72683 1.98445 1.73660 1.86475 1.75193 1.76481 1.78059 2.61699 1.45339 1.73557 1.50315 1.85561 1.85531 2.18586 2.03277 1.94857 1.87215 1.53915 1.75938 1.73251 1.82962 1.69197 1.78383 1.80926 1.83419 1.93877 1.71585 2.85531 1.73880 1.96985 2.12275 1.84415 1.69721 2.01297 2.18027 1.70118 1.86630 1.68903 1.62518 1.83180 2.94700 3.00836 3.06930 3.11416 2.97522 2.99325 3.16152 3.13453 3.21834 3.07956 3.01851 3.05676 2.99472 2.94583 3.05958 3.01234 2.94662 3.00470 2.92428 2.94362 3.34013 3.20614 2.95250 3.32919 3.20093 3.23452 2.95552 3.17818 3.18868 3.29497 3.14867 3.26929 3.11912 3.10912 3.31028 3.24776 2.96850 3.11283 3.10635 3.06901 1.86025 -0.24510 -2.14515 -2.64401 1.53382 -0.36622 -0.08579 2.19124 1.73699 -2.26917 -1.43178 2.97683 1.51307 2.94526 1.07068 -0.39308 0.56675 -1.30783 -2.77159 0.22953 1.91931 2.87469 -1.71872 -1.62073 0.06905 -0.47911 1.55490 -2.25932 -0.22531 2.43698 -1.81219 -1.44316 3.00627 0.41272 -1.42103 1.97193 0.13818 2.33822 -0.07265 -1.62345 -2.08529 1.78702 0.23622 -2.14588 -0.30409 -0.40487 1.43691 -0.24965 1.54529 -2.08467 -0.28974 -1.33508 3.02972 0.46343 0.33102 -1.58736 2.12953 2.82790 -1.69002 -1.23123 0.53403 0.54995 2.31521 -1.47129 -3.03973 2.84523 1.27679 0.82019 -0.74825 3.11415 1.32977 -0.92475 -2.70912 0.86862 -0.91575 -1.72456 2.73007 0.38944 -1.43910 2.16317 0.33462 -2.59785 1.22170 -0.39937 1.77957 -0.68406 -2.30513 -0.84368 2.97587 1.35481 0.92550 -0.94118 2.75114 0.88445 -1.81161 2.60489 0.69268 -2.82786 -1.04052 -2.12139 2.44360 0.18835 -1.52985 2.05235 0.33416 -2.69725 -0.64565 1.44610 1.51620 -2.71539 -0.62363 -0.43365 1.61795 -2.57348 -2.29267 -0.29292 1.52584 -3.12310 -0.37043 1.26381 -0.41483 -2.08713 1.39971 -0.27259 -2.93801 1.67287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000956 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.811837e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 4 4 4 4 5 6 6 6 7 8 10 10 11 12 12 12 14 14 14 14 16 17 17 17 17 19 20 20 23 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 41 41 40 43 45 10 12 5 8 18 22 38 7 9 13 20 41 11 30 35 13 27 45 15 16 21 28 29 18 19 25 34 26 21 22 24 25 31 36 27 28 30 31 33 34 42 36 37 44 39 40 42 44 1.7849 0.9724 0.9797 0.9763 0.9648 0.979 0.984 1.7768 1.7685 1.8059 0.978 0.9772 1.7594 1.9091 1.787 0.9787 1.8516 1.8602 0.9878 1.8055 1.8356 0.9651 0.9898 1.8282 1.7857 1.736 0.9851 0.9899 1.7702 1.8337 1.7307 0.98 0.9811 0.9651 0.9867 1.837 1.773 0.9794 0.9806 0.9811 0.9784 0.9651 0.9774 1.8566 0.985 0.9655 1.8295 0.9646 0.9856 0.9794 0.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 40 40 43 5 5 5 8 8 18 7 7 9 2 2 11 3 3 3 13 13 27 15 15 15 16 16 21 18 18 18 19 19 25 7 7 21 24 24 24 25 25 31 19 19 27 16 16 30 33 33 34 17 11 11 11 36 36 37 5 5 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 18 22 18 22 22 9 13 13 11 30 30 13 27 45 27 45 45 16 21 28 21 28 28 19 25 34 25 34 34 21 22 22 25 31 36 31 36 36 27 28 28 30 31 31 34 42 42 32 36 37 44 37 44 44 39 40 40 42 44 44 101.8157 95.3685 103.9299 107.4077 104.7229 112.9862 97.5777 135.8716 88.8978 104.7218 108.1336 96.4644 105.1092 96.614 91.9869 106.6399 123.085 125.4343 109.2266 103.1434 86.843 106.3189 117.5011 119.2723 98.9429 113.6781 99.5056 106.8416 100.3706 101.1136 102.0148 149.9512 83.2675 99.4252 86.1169 106.3181 106.3047 125.2274 116.471 111.6502 107.2714 88.1863 100.7951 99.2852 104.8291 96.9437 102.2076 103.6633 105.0904 111.0827 98.3087 163.6065 99.6266 112.8808 121.6046 105.663 97.2438 115.3355 124.9379 97.4604 106.9297 96.7687 93.123 104.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 1 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 45 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 12 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 2 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.8409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3627 175.8512 178.4372 170.4714 171.4954 181.1311 179.6011 184.3909 176.4557 172.9385 175.135 171.5775 168.78 175.3091 172.5949 168.8352 172.1525 167.5551 168.6492 191.3694 183.6915 169.1756 190.7613 183.3921 185.3157 169.3479 182.0971 182.7038 188.7853 180.3985 187.3133 178.7083 178.1442 189.6653 186.0838 170.0867 178.3532 177.977 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 40 40 40 43 43 43 43 43 45 45 5 5 5 8 8 8 22 22 22 5 5 8 8 18 18 8 8 18 18 22 22 5 5 18 18 22 22 7 7 7 9 9 9 9 9 13 13 2 2 11 11 2 2 2 30 30 30 3 3 13 13 45 45 15 15 16 16 28 28 15 15 16 16 21 21 15 15 21 21 28 28 18 18 18 19 19 19 34 34 34 18 18 25 25 34 34 18 19 25 24 24 25 25 36 36 24 24 24 25 25 25 31 31 31 33 42 33 33 34 34 11 11 36 36 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 12 12 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 20 20 20 20 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 34 34 34 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 34 34 41 41 41 41 41 41 41 41 41 3 13 27 3 13 27 5 39 5 39 19 25 34 19 25 34 19 25 34 7 21 7 21 7 21 39 40 39 40 39 40 42 44 42 44 42 44 3 27 45 3 27 45 21 22 21 22 16 31 16 31 36 37 44 36 37 44 19 28 19 28 19 28 7 22 7 22 7 22 19 27 19 27 19 27 30 31 30 31 30 31 24 31 36 24 31 36 24 31 36 27 28 27 28 27 28 32 32 32 16 30 16 30 16 30 11 37 44 11 37 44 11 37 44 17 17 8 44 8 44 8 42 8 42 8 106.566 -14.0383 -122.9047 -151.5106 87.8852 -20.9812 -4.9046 125.5733 99.5318 -129.9903 -82.0508 170.5528 86.6902 168.7424 61.3461 -22.5165 32.4593 -74.937 -158.7996 13.1683 109.9685 164.716 -98.4838 -92.8489 3.9513 -27.4577 89.0833 -129.4444 -12.9034 139.6158 -103.8433 -82.6729 172.2576 23.6571 -81.4124 113.0122 7.9427 133.9868 -4.163 -93.0296 -119.4565 102.3937 13.5271 -122.9704 -17.4449 -23.209 82.3164 -14.3044 88.539 -119.4476 -16.6041 -76.4945 173.5864 26.5488 18.9735 -90.9457 122.0167 162.0083 -96.8321 -70.5507 30.6088 31.4947 132.6543 -84.319 -174.17 162.9976 73.1466 46.9936 -42.8574 178.4398 76.2094 -52.9937 -155.2242 49.7588 -52.4716 -98.816 156.4152 22.3156 -82.4533 123.9469 19.1781 -148.8611 69.9949 -22.8858 101.9521 -39.1919 -132.0727 -48.3565 170.4995 77.6188 53.0532 -53.902 157.6426 50.6874 -103.8076 149.2373 39.5949 -162.0898 -59.7013 -121.5459 140.007 10.7915 -87.6556 117.5964 19.1493 -154.5336 -36.9661 82.8835 86.8698 -155.5628 -35.7132 -24.8544 92.713 -147.4374 -131.264 -16.6885 87.3949 -178.9644 -21.2505 72.3902 -23.7797 -119.5919 80.1833 -15.6288 -168.3475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0506106981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0849,1.5542,1.0149;-1.8948,-1.6611,-1.9244;4.4998,-1.635,.9152;.1709,.9855,-1.3627;1.0629,1.3094,-1.6034;2.8754,-1.2676,-1.8513;1.9265,-1.5044,-1.8603;-.4373,1.7589,-1.3784;2.8898,-.2955,-1.9502;-2.867,-1.6171,-1.8463;-3.0607,-.6925,-1.5903;3.6644,-1.1753,.7685;3.4334,-1.3052,-.1831;-.2622,-3.093,.6972;-.164,-4.0529,.6776;-1.227,-2.9148,.8281;.1942,.8163,1.3832;.2294,.769,.3999;.6092,-.0148,1.7254;.0346,-1.7267,-1.7352;-.0162,-2.1869,-.8715;.0018,-.7662,-1.538;-2.4868,.2809,1.699;-2.8363,.7292,2.479;-1.5274,.5077,1.6558;1.3439,-1.4865,2.2635;2.1953,-1.4539,1.7803;.7964,-2.1286,1.7639;-2.8748,-2.3702,.8713;-2.9662,-2.1925,-.0892;-2.7876,-1.4783,1.264;-.7257,3.4397,1.5504;-.0003,4.0755,1.5798;-.3001,2.564,1.6356;-3.4601,.9371,-.7872;-3.2045,.7302,.1413;-4.4075,1.121,-.762;2.8483,1.5526,-1.7242;3.2764,2.2786,-2.1934;3.0243,1.6881,-.7639;-1.6489,3.0415,-1.0947;-1.3804,3.2529,-.1768;2.1408,1.5067,1.2433;-2.3839,2.401,-1.0019;3.3776,.6193,1.0266; 0.3261621 0.2528860 0.2090284 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= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 9.88D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 8.82439564e-01 1.50981506e+00 1.32281376e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002254457 -0.000867603 0.000090059 0.003189247 0.001505567 -0.002802104 0.000697695 0.000406375 -0.002734997 -0.000886175 0.001061094 0.000163102 0.001194326 0.000839888 -0.000069779 0.000420451 0.001419189 -0.002152290 -0.003381547 0.000596844 0.002272933 0.000026238 0.000208062 -0.000491739 0.002570980 -0.001483408 0.002688257 -0.002653006 0.001833060 0.000167999 0.001008838 -0.002587515 0.002374435 -0.000457494 -0.002062925 0.000282774 0.000229728 0.000901870 -0.000100417 0.001665844 -0.000355350 -0.000075286 -0.001117405 0.001443742 -0.002202919 -0.000575283 0.000161574 -0.000076851 0.001042929 -0.001857396 0.000274615 0.000588112 0.000442781 0.000149589 0.000601116 -0.000417985 0.001266890 -0.000336834 0.001806052 0.000387568 -0.001416198 -0.000684942 -0.001315663 0.001360610 -0.001464906 0.001180678 -0.002056175 0.001280012 -0.000044452 -0.000826267 -0.002033369 0.000423291 0.001757376 -0.000573332 -0.000902364 -0.000363923 -0.002858036 -0.001495210 0.002519758 0.001212106 -0.000984893 -0.001915096 0.001860691 0.000596930 -0.002819954 -0.000132762 -0.000643009 0.000089269 0.001518584 0.001277980 0.001452111 -0.002811682 0.001280931 -0.001249487 -0.000034684 0.002402008 0.002913270 -0.001362086 0.000255638 -0.001806931 0.002067000 -0.004205307 0.001220153 0.002179289 0.000698498 -0.000712936 -0.001132417 -0.001436849 -0.001224514 -0.000207631 0.002057235 -0.001656875 0.002247038 -0.000945636 0.002433482 0.000528178 0.001484648 0.000793799 -0.000980447 -0.000944386 0.002114169 0.000697899 0.001703351 0.000501034 -0.002338535 -0.000533145 -0.002737249 -0.002256098 0.002023887 -0.002996885 0.001011440 0.000524414 -0.001454759 0.001274774 -0.001870413 0.004205307 0.001569114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22924606348 -1147.22924693531 -0.000000871833 -1147.22924692677 0.000000008543 -1147.22924694943 -0.000000022666 -1147.22924694960 -0.000000000165 -1147.22924694959 0.000000000008 -1147.22924695 6 1.143303797001e+03 -5.646555324808e+03 1.887887277695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT48339.100S Thu Jul 18 16:05:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.697826 0.381911 0.344394 -0.902829 0.464672 -0.722086 0.375519 0.428144 0.356148 -0.782749 0.388721 -0.771719 0.422341 -0.788075 0.339140 0.438795 -0.858374 0.422857 0.431363 -0.780825 0.409972 0.374371 -0.755792 0.334018 0.419410 -0.742900 0.382693 0.368858 -0.759521 0.385614 0.379765 -0.675484 0.311114 0.365908 -0.746242 0.424396 0.339626 -0.790843 0.354416 0.409552 -0.764690 0.385569 0.326906 0.382851 0.390909 -0.00000 -19.13175 -19.13040 -19.13014 -19.12922 -19.12844 -19.12586 -19.12086 -19.12022 -19.11882 -19.11792 -19.11604 -19.11506 -19.11485 -19.11304 -19.11220 -1.03148 -1.02672 -1.02208 -1.01899 -1.01867 -1.01593 -1.01112 -1.00949 -1.00621 -1.00341 -1.00221 -0.99721 -0.99385 -0.99018 -0.98769 -0.54863 -0.54601 -0.54215 -0.54127 -0.53997 -0.53563 -0.53275 -0.52881 -0.52783 -0.52644 -0.52412 -0.52401 -0.52247 -0.52148 -0.52115 -0.43994 -0.43780 -0.43243 -0.42607 -0.41299 -0.41019 -0.40963 -0.40208 -0.39936 -0.39194 -0.38732 -0.38250 -0.37926 -0.37776 -0.36783 -0.33239 -0.33018 -0.32975 -0.32839 -0.32625 -0.32548 -0.32440 -0.32261 -0.32109 -0.31981 -0.31878 -0.31751 -0.31511 -0.31355 -0.31277 -0.00232 0.02549 0.03175 0.04367 0.05553 0.06139 0.07248 0.07758 0.07966 0.09086 0.10166 0.10528 0.10934 0.11506 0.11670 0.11929 0.12549 0.13169 0.13532 0.14486 0.14531 0.15044 0.15690 0.15806 0.16520 0.16710 0.17072 0.17481 0.17690 0.18311 0.18639 0.19015 0.19298 0.20164 0.20427 0.21098 0.21231 0.21451 0.22079 0.22714 0.22901 0.23048 0.23376 0.23446 0.23611 0.24318 0.24500 0.25517 0.25757 0.25974 0.26186 0.26399 0.26794 0.26964 0.27221 0.27705 0.27833 0.27967 0.28364 0.28404 0.28619 0.28898 0.29046 0.29289 0.30119 0.30397 0.30765 0.31298 0.32331 0.33443 0.33706 0.35693 0.36285 0.37109 0.37651 0.39218 0.42153 0.43258 0.44594 0.45347 0.45836 0.46683 0.47003 0.47408 0.48678 0.49556 0.49817 0.50604 0.51215 0.51571 0.52880 0.53793 0.54649 0.54933 0.55545 0.56163 0.56376 0.57240 0.58157 0.58515 0.59150 0.60206 0.60406 0.61384 0.62196 0.62810 0.63260 0.63740 0.64433 0.65519 0.66299 0.67015 0.67488 0.67931 0.70064 0.70229 0.71279 0.72109 0.73371 0.78042 0.93741 0.94703 0.95733 0.95961 0.97450 0.97971 0.98375 0.99277 1.00119 1.00379 1.00989 1.01347 1.02002 1.02475 1.03162 1.04198 1.04368 1.04954 1.05402 1.05575 1.05993 1.06386 1.06573 1.07686 1.07891 1.08446 1.09094 1.09491 1.09841 1.10435 1.10966 1.11701 1.12498 1.12789 1.13160 1.14120 1.14440 1.15252 1.15796 1.16351 1.17165 1.17701 1.18867 1.20656 1.20916 1.25181 1.25548 1.26762 1.28609 1.29176 1.29940 1.30082 1.30482 1.31016 1.32127 1.32648 1.33377 1.34385 1.35690 1.36444 1.37110 1.37787 1.38049 1.38464 1.39091 1.39627 1.40348 1.41354 1.41766 1.42821 1.43879 1.44702 1.45688 1.46019 1.46497 1.46875 1.47380 1.48174 1.49252 1.49862 1.50743 1.51473 1.52700 1.53779 1.54300 1.55908 1.56278 1.57682 1.58142 1.58692 1.59425 1.60128 1.61412 1.61778 1.63696 1.63819 1.64907 1.65359 1.66653 1.67167 1.68543 1.69480 1.70752 1.71594 1.73477 1.74668 1.74836 1.76166 1.76304 1.77248 1.77738 1.78248 1.79685 1.80385 1.81644 1.83200 1.84291 1.85743 1.86419 1.91583 2.03253 2.04112 2.04740 2.05118 2.05849 2.06279 2.16580 2.18361 2.20793 2.23321 2.25635 2.25951 2.27432 2.28674 2.30854 2.33325 2.33594 2.35261 2.36086 2.37489 2.37872 2.40097 2.41652 2.43832 2.43947 2.44839 2.46039 2.47028 2.48765 2.51993 2.54594 2.55672 2.58346 2.58827 2.59616 2.60336 2.68531 2.69496 2.70420 2.71399 2.71881 2.72926 2.73141 2.73989 2.74944 2.75295 2.76281 2.76959 2.78367 2.78676 2.80534 2.80991 2.82693 2.84152 2.85692 2.86917 2.88595 2.89861 2.92936 2.95074 3.07469 3.07853 3.08116 3.08341 3.08755 3.08896 3.09843 3.10250 3.10822 3.11094 3.11383 3.12025 3.12233 3.12732 3.13224 3.13931 3.14051 3.14911 3.15450 3.16228 3.16607 3.17719 3.18037 3.18333 3.19059 3.19614 3.20889 3.21249 3.21951 3.23189 3.28903 3.29589 3.30325 3.31355 3.31632 3.32636 3.33614 3.34070 3.34728 3.34836 3.36322 3.36940 3.37453 3.39059 3.40936 3.69023 3.69965 3.70589 3.71550 3.72026 3.72485 3.73076 3.73844 3.74564 3.75654 3.76804 3.77862 3.80023 3.84223 3.85320 3.90737 3.91704 3.92600 3.93011 3.93193 3.93653 3.93780 3.94927 3.95252 3.95869 3.96123 3.97363 3.97717 4.01503 4.03467 5.01070 5.01626 5.02828 5.03117 5.03424 5.04055 5.04583 5.05184 5.05893 5.07348 5.08145 5.09177 5.12584 5.18480 5.20451 5.35023 5.37074 5.38816 5.40808 5.43019 5.43492 5.44253 5.45167 5.47203 5.47662 5.49129 5.50067 5.50847 5.53781 5.58740 5.64673 5.65463 5.66536 5.67965 5.68218 5.70518 5.71354 5.72624 5.73858 5.74119 5.75047 5.76588 5.76757 5.77908 5.81974 49.88232 49.90365 49.90522 49.90982 49.91854 49.92477 49.92756 49.93403 49.93642 49.94397 49.95117 49.96392 49.97066 49.98913 50.00273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.715577 0.391727 0.356159 -0.900026 0.443713 -0.749455 0.382634 0.417158 0.374444 -0.789159 0.380168 -0.770790 0.413147 -0.785084 0.345725 0.421541 -0.882057 0.464263 0.439467 -0.817517 0.434714 0.400315 -0.752270 0.339327 0.415178 -0.763234 0.386629 0.383729 -0.754746 0.374441 0.384940 -0.696664 0.320389 0.362428 -0.729609 0.409275 0.343393 -0.779186 0.365060 0.397856 -0.767589 0.391354 0.355050 0.382126 0.376613 -0.00000 1.03741172e+00 1.19068612e+00 1.47160388e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6368 3.0264 3.7404 5.4866 -92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473 15.6043 2.3906 -17.9950 -8.3523 -12.8569 -6.3473 12.5414 -47.0206 18.1039 86.8445 56.4300 24.9607 -3.0664 47.6203 24.9931 -39.5105 -2732.3360 -2078.9117 -1536.2183 -433.6220 -24.1478 101.3563 3.2183 -148.8193 -40.6240 -1068.4994 -862.2769 -736.1252 -168.8545 -45.8258 39.5368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2292469 4.135E-9 9.83E-6 6.0010289,-10.96782,4.9667911,7.4398473,-3.494716,-12.349981 C01 [X(H30O15)] 1.1002175 -1.7577327 -0.5995597 0.000002493 -0.000005839 -0.000004744 -0.000000374 -0.000005687 0.000003041 -0.000006707 0.000000759 -0.000000363 0.000009469 0.000005845 0.000002359 0.000015265 0.000007653 0.000005302 -0.000009889 0.000001132 -0.000003172 0.000015280 0.000007953 0.000003014 -0.000013041 -0.000000388 -0.000009591 0.000003435 0.000001553 0.000008432 0.000001616 0.000010842 0.000015009 -0.000000745 -0.000010112 0.000009763 0.000017055 0.000021301 0.000001872 -0.000005546 0.000002810 0.000000119 -0.000013433 -0.000001913 0.000006229 0.000009827 0.000004478 0.000001381 -0.000003463 0.000006491 0.000019295 -0.000020636 0.000020526 -0.000041456 0.000004598 -0.000007772 0.000018760 -0.000000093 -0.000007041 0.000000430 -0.000003349 -0.000006396 -0.000014438 -0.000003287 0.000010407 0.000017487 0.000002513 -0.000010121 0.000016684 0.000005546 0.000002300 -0.000014433 0.000002909 -0.000002565 -0.000003360 -0.000015387 -0.000010198 0.000015373 0.000010996 0.000010379 -0.000000013 -0.000014163 -0.000002016 -0.000010645 0.000005585 -0.000002508 -0.000002138 -0.000005382 0.000003915 0.000000037 0.000005684 -0.000001315 -0.000006193 0.000007265 0.000003027 0.000000888 -0.000016636 -0.000004461 -0.000004673 -0.000003029 -0.000005401 -0.000007862 0.000027985 0.000001948 0.000001248 0.000002861 -0.000009743 -0.000018325 -0.000004018 0.000003204 0.000009080 -0.000000574 0.000004196 -0.000000670 -0.000015953 -0.000021565 -0.000013854 -0.000006927 -0.000000637 0.000016362 0.000012680 0.000007875 -0.000010715 -0.000001879 -0.000011922 -0.000003276 -0.000000663 -0.000005934 0.000001271 -0.000003836 -0.000002017 -0.000001272 0.000012411 -0.000007848 0.000001242 -0.000006464 0.000004809 -0.000003485 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9803,-1.3404,-1.5012;-1.9058,2.2993,1.0783;2.1483,.5153,-4.338;1.0894,.6821,1.1068;2.0195,.8139,.831;1.895,2.5248,-1.8232;1.042,2.556,-1.3458;1.1028,.239,1.9853;2.5182,2.1154,-1.1916;-2.6305,2.1106,1.7046;-2.288,1.4008,2.2849;1.8373,.3207,-3.4457;1.8419,1.1761,-2.9517;-2.2487,.9569,-2.0311;-2.748,1.4729,-2.6759;-2.9013,.6554,-1.3508;.265,-1.575,-.2331;.5279,-.7072,.1521;-.0162,-1.4011,-1.1662;-.547,2.3687,-.3042;-1.0951,1.8603,-.9378;-.0459,1.7073,.2193;-2.1566,-1.8464,1.046;-2.3592,-2.777,1.2024;-1.2877,-1.8268,.5789;-.4962,-1.0354,-2.7883;.2932,-.5521,-3.1087;-1.1598,-.3375,-2.6035;-3.8225,.1721,.039;-3.5253,.8928,.6347;-3.3255,-.609,.3553;1.1097,-3.1491,1.9035;2.0299,-3.424,1.8078;.8788,-2.732,1.0503;-1.8223,-.1567,3.189;-2.0053,-.8183,2.4825;-2.43,-.369,3.9086;3.5398,.9761,-.1302;4.4253,1.0507,.2451;3.4948,.1048,-.5887;.8891,-.7811,3.4369;.9708,-1.6455,2.9836;2.181,-1.6079,-1.0163;-.074,-.6092,3.4816;2.6337,-.8438,-2.2714; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF112 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9803,-1.3404,-1.5012;-1.9058,2.2993,1.0783;2.1483,.5153,-4.338;1.0894,.6821,1.1068;2.0195,.8139,.831;1.895,2.5248,-1.8232;1.042,2.556,-1.3458;1.1028,.239,1.9853;2.5182,2.1154,-1.1916;-2.6305,2.1106,1.7046;-2.288,1.4008,2.2849;1.8373,.3207,-3.4457;1.8419,1.1761,-2.9517;-2.2487,.9569,-2.0311;-2.748,1.4729,-2.6759;-2.9013,.6554,-1.3508;.265,-1.575,-.2331;.5279,-.7072,.1521;-.0162,-1.4011,-1.1662;-.547,2.3687,-.3042;-1.0951,1.8603,-.9378;-.0459,1.7073,.2193;-2.1566,-1.8464,1.046;-2.3592,-2.777,1.2024;-1.2877,-1.8268,.5789;-.4962,-1.0354,-2.7883;.2932,-.5521,-3.1087;-1.1598,-.3375,-2.6035;-3.8225,.1721,.039;-3.5253,.8928,.6347;-3.3255,-.609,.3553;1.1097,-3.1491,1.9035;2.0299,-3.424,1.8078;.8788,-2.732,1.0503;-1.8223,-.1567,3.189;-2.0053,-.8183,2.4825;-2.43,-.369,3.9086;3.5398,.9761,-.1302;4.4253,1.0507,.2451;3.4948,.1048,-.5887;.8891,-.7811,3.4369;.9708,-1.6455,2.9836;2.181,-1.6079,-1.0163;-.074,-.6092,3.4816;2.6337,-.8438,-2.2714; Optimization 15-agua/ CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF112/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 4 4 4 4 5 6 6 6 7 8 10 10 11 12 12 12 14 14 14 14 16 17 17 17 17 19 20 20 23 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 41 41 40 43 45 10 12 5 8 18 22 38 7 9 13 20 41 11 30 35 13 27 45 15 16 21 28 29 18 19 25 34 26 21 22 24 25 31 36 27 28 30 31 33 34 42 36 37 44 39 40 42 44 1.7849 0.9724 0.9797 0.9763 0.9648 0.979 0.984 1.7768 1.7685 1.8059 0.978 0.9772 1.7594 1.9091 1.787 0.9787 1.8516 1.8602 0.9878 1.8055 1.8356 0.9651 0.9898 1.8282 1.7857 1.736 0.9851 0.9899 1.7702 1.8337 1.7307 0.98 0.9811 0.9651 0.9867 1.837 1.773 0.9794 0.9806 0.9811 0.9784 0.9651 0.9774 1.8566 0.985 0.9655 1.8295 0.9646 0.9856 0.9794 0.9793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 40 40 43 5 5 5 8 8 18 7 7 9 2 2 11 3 3 3 13 13 27 15 15 15 16 16 21 18 18 18 19 19 25 7 7 21 24 24 24 25 25 31 19 19 27 16 16 30 33 33 34 17 11 11 11 36 36 37 5 5 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 18 22 18 22 22 9 13 13 11 30 30 13 27 45 27 45 45 16 21 28 21 28 28 19 25 34 25 34 34 21 22 22 25 31 36 31 36 36 27 28 28 30 31 31 34 42 42 32 36 37 44 37 44 44 39 40 40 42 44 44 101.8157 95.3685 103.9299 107.4077 104.7229 112.9862 97.5777 135.8716 88.8978 104.7218 108.1336 96.4644 105.1092 96.614 91.9869 106.6399 123.085 125.4343 109.2266 103.1434 86.843 106.3189 117.5011 119.2723 98.9429 113.6781 99.5056 106.8416 100.3706 101.1136 102.0148 149.9512 83.2675 99.4252 86.1169 106.3181 106.3047 125.2274 116.471 111.6502 107.2714 88.1863 100.7951 99.2852 104.8291 96.9437 102.2076 103.6633 105.0904 111.0827 98.3087 163.6065 99.6266 112.8808 121.6046 105.663 97.2438 115.3355 124.9379 97.4604 106.9297 96.7687 93.123 104.9571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 1 4 6 4 10 6 14 4 17 14 4 17 12 14 10 23 23 1 32 35 1 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 45 5 7 8 11 13 16 18 19 21 22 25 27 28 30 31 36 40 42 44 45 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 12 38 20 41 35 12 29 17 26 20 20 23 26 26 29 29 35 38 41 41 12 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 2 7 5 10 1 8 2 1 1 1 3 2 2 4 1 3 2 13 3 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.8409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3627 175.8512 178.4372 170.4714 171.4954 181.1311 179.6011 184.3909 176.4557 172.9385 175.135 171.5775 168.78 175.3091 172.5949 168.8352 172.1525 167.5551 168.6492 191.3694 183.6915 169.1756 190.7613 183.3921 185.3157 169.3479 182.0971 182.7038 188.7853 180.3985 187.3133 178.7083 178.1442 189.6653 186.0838 170.0867 178.3532 177.977 175.8522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 40 40 40 43 43 43 43 43 45 45 5 5 5 8 8 8 22 22 22 5 5 8 8 18 18 8 8 18 18 22 22 5 5 18 18 22 22 7 7 7 9 9 9 9 9 13 13 2 2 11 11 2 2 2 30 30 30 3 3 13 13 45 45 15 15 16 16 28 28 15 15 16 16 21 21 15 15 21 21 28 28 18 18 18 19 19 19 34 34 34 18 18 25 25 34 34 18 19 25 24 24 25 25 36 36 24 24 24 25 25 25 31 31 31 33 42 33 33 34 34 11 11 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 12 12 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 20 20 20 20 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 34 34 34 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 34 34 41 41 41 41 41 41 41 41 41 41 3 13 27 3 13 27 5 39 5 39 19 25 34 19 25 34 19 25 34 7 21 7 21 7 21 39 40 39 40 39 40 42 44 42 44 42 44 3 27 45 3 27 45 21 22 21 22 16 31 16 31 36 37 44 36 37 44 19 28 19 28 19 28 7 22 7 22 7 22 19 27 19 27 19 27 30 31 30 31 30 31 24 31 36 24 31 36 24 31 36 27 28 27 28 27 28 32 32 32 16 30 16 30 16 30 11 37 44 11 37 44 11 37 44 17 17 8 44 8 44 8 42 8 42 8 42 106.566 -14.0383 -122.9047 -151.5106 87.8852 -20.9812 -4.9046 125.5733 99.5318 -129.9903 -82.0508 170.5528 86.6902 168.7424 61.3461 -22.5165 32.4593 -74.937 -158.7996 13.1683 109.9685 164.716 -98.4838 -92.8489 3.9513 -27.4577 89.0833 -129.4444 -12.9034 139.6158 -103.8433 -82.6729 172.2576 23.6571 -81.4124 113.0122 7.9427 133.9868 -4.163 -93.0296 -119.4565 102.3937 13.5271 -122.9704 -17.4449 -23.209 82.3164 -14.3044 88.539 -119.4476 -16.6041 -76.4945 173.5864 26.5488 18.9735 -90.9457 122.0167 162.0083 -96.8321 -70.5507 30.6088 31.4947 132.6543 -84.319 -174.17 162.9976 73.1466 46.9936 -42.8574 178.4398 76.2094 -52.9937 -155.2242 49.7588 -52.4716 -98.816 156.4152 22.3156 -82.4533 123.9469 19.1781 -148.8611 69.9949 -22.8858 101.9521 -39.1919 -132.0727 -48.3565 170.4995 77.6188 53.0532 -53.902 157.6426 50.6874 -103.8076 149.2373 39.5949 -162.0898 -59.7013 -121.5459 140.007 10.7915 -87.6556 117.5964 19.1493 -154.5336 -36.9661 82.8835 86.8698 -155.5628 -35.7132 -24.8544 92.713 -147.4374 -131.264 -16.6885 87.3949 -178.9644 -21.2505 72.3902 -23.7797 -119.5919 80.1833 -15.6288 -168.3475 95.8403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00043 0.00062 0.00080 0.00094 0.00103 0.00123 0.00135 0.00146 0.00171 0.00177 0.00190 0.00225 0.00245 0.00258 0.00282 0.00319 0.00326 0.00354 0.00386 0.00409 0.00424 0.00460 0.00479 0.00500 0.00542 0.00553 0.00571 0.00603 0.00627 0.00643 0.00664 0.00698 0.00725 0.00737 0.00749 0.00770 0.00803 0.00830 0.00862 0.00866 0.00912 0.00919 0.00973 0.00999 0.01006 0.01017 0.01065 0.01085 0.01119 0.01159 0.01171 0.01214 0.01230 0.01251 0.01288 0.01315 0.01319 0.01350 0.01373 0.01382 0.01400 0.01431 0.01482 0.01520 0.01535 0.01554 0.01585 0.01619 0.01694 0.01790 0.01814 0.01939 0.01963 0.02050 0.02156 0.02272 0.02450 0.02646 0.03112 0.03419 0.03700 0.03902 0.03944 0.04160 0.04254 0.04398 0.04498 0.04620 0.04638 0.04957 0.05330 0.06096 0.06467 0.07025 0.07163 0.07336 0.08678 0.12659 0.33987 0.34842 0.37478 0.38339 0.39423 0.41153 0.42633 0.43377 0.43515 0.44237 0.44672 0.44702 0.45167 0.45530 0.45631 0.45931 0.46183 0.46341 0.46530 0.46857 0.47308 0.47660 0.47861 0.48590 0.52584 0.52661 0.52670 0.52716 0.52835 0.52907 Angle between quadratic step and forces= 66.96 degrees. 1 2 3 0.00142175 0.00000230 0.00000000 0.00000334 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.37300 1.83766 1.85141 1.84488 1.82312 1.85007 1.85958 3.35770 3.34203 3.41270 1.84823 1.84658 3.32480 3.60770 3.37696 1.84956 3.49897 3.51519 1.86671 3.41184 3.46879 1.82380 1.87046 3.45472 3.37440 3.28049 1.86166 1.87068 3.34519 3.46518 3.27061 1.85190 1.85395 1.82381 1.86466 3.47136 3.35046 1.85081 1.85307 1.85402 1.84893 1.82378 1.84702 3.50846 1.86138 1.82451 3.45725 1.82282 1.86258 1.85076 1.85067 1.77702 1.66449 1.81392 1.87462 1.82776 1.97198 1.70305 2.37141 1.55156 1.82774 1.88729 1.68362 1.83450 1.68623 1.60547 1.86122 2.14824 2.18924 1.90636 1.80019 1.51570 1.85562 2.05078 2.08169 1.72688 1.98406 1.73670 1.86474 1.75180 1.76476 1.78049 2.61714 1.45329 1.73530 1.50302 1.85560 1.85537 2.18563 2.03280 1.94866 1.87224 1.53914 1.75921 1.73285 1.82961 1.69199 1.78386 1.80927 1.83417 1.93876 1.71581 2.85547 1.73881 1.97014 2.12240 1.84417 1.69722 2.01298 2.18058 1.70100 1.86627 1.68893 1.62530 1.83185 2.94683 3.00830 3.06918 3.11432 2.97529 2.99316 3.16133 3.13463 3.21823 3.07973 3.01835 3.05668 2.99459 2.94577 3.05972 3.01235 2.94673 3.00463 2.92439 2.94348 3.34003 3.20602 2.95267 3.32941 3.20080 3.23437 2.95568 3.17819 3.18878 3.29493 3.14855 3.26923 3.11905 3.10920 3.31028 3.24778 2.96857 3.11285 3.10628 3.06920 1.85993 -0.24501 -2.14509 -2.64436 1.53389 -0.36619 -0.08560 2.19167 1.73716 -2.26876 -1.43206 2.97671 1.51303 2.94511 1.07069 -0.39299 0.56652 -1.30790 -2.77158 0.22983 1.91931 2.87484 -1.71887 -1.62052 0.06896 -0.47923 1.55480 -2.25923 -0.22521 2.43675 -1.81241 -1.44291 3.00646 0.41289 -1.42091 1.97243 0.13863 2.33851 -0.07266 -1.62367 -2.08491 1.78711 0.23609 -2.14624 -0.30447 -0.40507 1.43669 -0.24966 1.54530 -2.08475 -0.28980 -1.33508 3.02965 0.46336 0.33115 -1.58730 2.12959 2.82758 -1.69004 -1.23134 0.53422 0.54969 2.31525 -1.47164 -3.03984 2.84484 1.27665 0.82019 -0.74800 3.11436 1.33010 -0.92492 -2.70917 0.86846 -0.91580 -1.72466 2.72996 0.38948 -1.43908 2.16328 0.33472 -2.59812 1.22164 -0.39943 1.77940 -0.68403 -2.30510 -0.84398 2.97578 1.35470 0.92595 -0.94077 2.75138 0.88466 -1.81178 2.60468 0.69106 -2.82900 -1.04198 -2.12138 2.44358 0.18835 -1.52988 2.05244 0.33422 -2.69712 -0.64518 1.44659 1.51616 -2.71508 -0.62331 -0.43379 1.61815 -2.57327 -2.29099 -0.29127 1.52533 -3.12352 -0.37089 1.26345 -0.41503 -2.08727 1.39946 -0.27277 -2.93822 1.67273 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 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-2.08399 -0.28971 -1.33492 3.03012 0.46424 0.33050 -1.58766 2.12965 2.82849 -1.69016 -1.23057 0.53396 0.55104 2.31557 -1.47082 -3.03997 2.84625 1.27710 0.81909 -0.75005 3.11366 1.32915 -0.92336 -2.70787 0.86982 -0.91469 -1.72371 2.73086 0.38912 -1.43950 2.16286 0.33425 -2.59690 1.22166 -0.39826 1.78010 -0.68452 -2.30444 -0.84310 2.97547 1.35555 0.92408 -0.94264 2.75007 0.88335 -1.81037 2.60610 0.69982 -2.82358 -1.03327 -2.12171 2.44309 0.18883 -1.52955 2.05276 0.33438 -2.69705 -0.64755 1.44497 1.51637 -2.71731 -0.62479 -0.43357 1.61592 -2.57474 -2.30077 -0.30027 1.52787 -3.12153 -0.36861 1.26517 -0.41479 -2.08696 1.40064 -0.27153 -2.93669 1.67432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008968 0.001422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.356086e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.1718253997 45 45 45 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) -0.0508668998 PCM SMD-Coulomb. 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0849,1.5542,1.0149;-1.8948,-1.6611,-1.9244;4.4998,-1.635,.9152;.1709,.9855,-1.3627;1.0629,1.3094,-1.6034;2.8754,-1.2676,-1.8513;1.9265,-1.5044,-1.8603;-.4373,1.7589,-1.3784;2.8898,-.2955,-1.9502;-2.867,-1.6171,-1.8463;-3.0607,-.6925,-1.5903;3.6644,-1.1753,.7685;3.4334,-1.3052,-.1831;-.2622,-3.093,.6972;-.164,-4.0529,.6776;-1.227,-2.9148,.8281;.1942,.8163,1.3832;.2294,.769,.3999;.6092,-.0148,1.7254;.0346,-1.7267,-1.7352;-.0162,-2.1869,-.8715;.0018,-.7662,-1.538;-2.4868,.2809,1.699;-2.8363,.7292,2.479;-1.5274,.5077,1.6558;1.3439,-1.4865,2.2635;2.1953,-1.4539,1.7803;.7964,-2.1286,1.7639;-2.8748,-2.3702,.8713;-2.9662,-2.1925,-.0892;-2.7876,-1.4783,1.264;-.7257,3.4397,1.5504;-.0003,4.0755,1.5798;-.3001,2.564,1.6356;-3.4601,.9371,-.7872;-3.2045,.7302,.1413;-4.4075,1.121,-.762;2.8483,1.5526,-1.7242;3.2764,2.2786,-2.1934;3.0243,1.6881,-.7639;-1.6489,3.0415,-1.0947;-1.3804,3.2529,-.1768;2.1408,1.5067,1.2433;-2.3839,2.401,-1.0019;3.3776,.6193,1.0266; 0.3261621 0.2528860 0.2090284 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= 510 RedAO= T EigKep= 9.88D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22924694963 -1147.22924695 1 1.143303793168e+03 -5.646555314405e+03 1.887887271126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13740 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.66D+01 1.27D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.97D+00 1.62D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.02D-02 1.21D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.10D-05 5.28D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-07 1.81D-05. 77 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.22D-10 5.87D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.62D-14 2.68D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 7.66D-16 1.87D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.79D-16 1.38D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.60D-16 1.30D-09. 2 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.42D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 770 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.614 -1.021 169.485 1.195 -0.632 165.511 160.196 -0.755 157.683 0.706 -0.129 152.522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19550.400S Thu Jul 18 16:26:44 2024 -19.13175 -19.13040 -19.13014 -19.12922 -19.12844 -19.12586 -19.12086 -19.12022 -19.11882 -19.11792 -19.11604 -19.11506 -19.11485 -19.11304 -19.11220 -1.03148 -1.02672 -1.02208 -1.01899 -1.01867 -1.01593 -1.01112 -1.00949 -1.00621 -1.00341 -1.00221 -0.99721 -0.99385 -0.99018 -0.98769 -0.54863 -0.54601 -0.54215 -0.54127 -0.53997 -0.53563 -0.53275 -0.52881 -0.52783 -0.52644 -0.52412 -0.52401 -0.52247 -0.52148 -0.52115 -0.43994 -0.43780 -0.43243 -0.42607 -0.41299 -0.41019 -0.40963 -0.40208 -0.39936 -0.39194 -0.38732 -0.38250 -0.37926 -0.37776 -0.36783 -0.33239 -0.33018 -0.32975 -0.32839 -0.32625 -0.32548 -0.32440 -0.32261 -0.32109 -0.31981 -0.31878 -0.31751 -0.31511 -0.31355 -0.31277 -0.00232 0.02549 0.03175 0.04367 0.05553 0.06139 0.07248 0.07758 0.07966 0.09086 0.10166 0.10528 0.10934 0.11506 0.11670 0.11929 0.12549 0.13169 0.13532 0.14486 0.14531 0.15044 0.15690 0.15806 0.16520 0.16710 0.17072 0.17481 0.17690 0.18311 0.18639 0.19015 0.19298 0.20164 0.20427 0.21098 0.21231 0.21451 0.22079 0.22714 0.22901 0.23048 0.23376 0.23446 0.23611 0.24318 0.24500 0.25517 0.25757 0.25974 0.26186 0.26399 0.26794 0.26964 0.27221 0.27705 0.27833 0.27967 0.28364 0.28404 0.28619 0.28898 0.29046 0.29289 0.30119 0.30397 0.30765 0.31298 0.32331 0.33443 0.33706 0.35693 0.36285 0.37109 0.37651 0.39218 0.42153 0.43258 0.44594 0.45347 0.45836 0.46683 0.47003 0.47408 0.48678 0.49556 0.49817 0.50604 0.51215 0.51571 0.52880 0.53793 0.54649 0.54933 0.55545 0.56163 0.56376 0.57240 0.58157 0.58515 0.59150 0.60206 0.60406 0.61384 0.62196 0.62810 0.63260 0.63740 0.64433 0.65519 0.66299 0.67015 0.67488 0.67931 0.70064 0.70229 0.71279 0.72109 0.73371 0.78042 0.93741 0.94703 0.95733 0.95961 0.97450 0.97971 0.98375 0.99277 1.00119 1.00379 1.00989 1.01347 1.02002 1.02475 1.03162 1.04198 1.04368 1.04954 1.05402 1.05575 1.05993 1.06386 1.06573 1.07686 1.07891 1.08446 1.09094 1.09491 1.09841 1.10435 1.10966 1.11701 1.12498 1.12789 1.13160 1.14120 1.14440 1.15252 1.15796 1.16351 1.17165 1.17701 1.18867 1.20656 1.20916 1.25181 1.25548 1.26762 1.28609 1.29176 1.29940 1.30082 1.30482 1.31016 1.32127 1.32648 1.33377 1.34385 1.35690 1.36444 1.37110 1.37787 1.38049 1.38464 1.39091 1.39627 1.40348 1.41354 1.41766 1.42821 1.43879 1.44702 1.45688 1.46019 1.46497 1.46875 1.47380 1.48174 1.49252 1.49862 1.50743 1.51473 1.52700 1.53779 1.54300 1.55908 1.56278 1.57682 1.58142 1.58692 1.59425 1.60128 1.61412 1.61778 1.63696 1.63819 1.64907 1.65359 1.66653 1.67167 1.68543 1.69480 1.70752 1.71594 1.73477 1.74668 1.74836 1.76166 1.76304 1.77248 1.77738 1.78248 1.79685 1.80385 1.81644 1.83200 1.84291 1.85743 1.86419 1.91583 2.03253 2.04112 2.04740 2.05118 2.05849 2.06279 2.16580 2.18361 2.20793 2.23321 2.25635 2.25951 2.27432 2.28674 2.30854 2.33325 2.33594 2.35261 2.36086 2.37489 2.37872 2.40097 2.41652 2.43832 2.43947 2.44839 2.46039 2.47028 2.48765 2.51993 2.54594 2.55672 2.58346 2.58827 2.59616 2.60336 2.68531 2.69496 2.70420 2.71399 2.71881 2.72926 2.73141 2.73989 2.74944 2.75295 2.76281 2.76959 2.78367 2.78676 2.80534 2.80991 2.82693 2.84152 2.85692 2.86917 2.88595 2.89861 2.92936 2.95074 3.07469 3.07853 3.08116 3.08341 3.08755 3.08896 3.09843 3.10250 3.10822 3.11094 3.11383 3.12025 3.12233 3.12732 3.13224 3.13931 3.14051 3.14911 3.15450 3.16228 3.16607 3.17719 3.18037 3.18333 3.19059 3.19614 3.20889 3.21249 3.21951 3.23189 3.28903 3.29589 3.30325 3.31355 3.31632 3.32636 3.33614 3.34070 3.34728 3.34836 3.36322 3.36940 3.37453 3.39059 3.40936 3.69023 3.69965 3.70589 3.71550 3.72026 3.72485 3.73076 3.73844 3.74564 3.75654 3.76804 3.77862 3.80023 3.84223 3.85320 3.90737 3.91704 3.92600 3.93011 3.93193 3.93653 3.93780 3.94927 3.95252 3.95869 3.96123 3.97363 3.97717 4.01503 4.03467 5.01070 5.01626 5.02828 5.03117 5.03424 5.04055 5.04583 5.05184 5.05893 5.07348 5.08145 5.09177 5.12584 5.18480 5.20451 5.35023 5.37074 5.38816 5.40808 5.43019 5.43492 5.44253 5.45167 5.47203 5.47662 5.49129 5.50067 5.50847 5.53781 5.58740 5.64673 5.65463 5.66536 5.67965 5.68218 5.70518 5.71354 5.72624 5.73858 5.74119 5.75047 5.76588 5.76757 5.77908 5.81974 49.88232 49.90365 49.90522 49.90982 49.91854 49.92477 49.92756 49.93403 49.93642 49.94397 49.95117 49.96392 49.97066 49.98913 50.00273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.715577 0.391727 0.356159 -0.900026 0.443713 -0.749455 0.382634 0.417158 0.374445 -0.789159 0.380168 -0.770790 0.413147 -0.785084 0.345725 0.421541 -0.882057 0.464263 0.439467 -0.817517 0.434714 0.400315 -0.752270 0.339326 0.415178 -0.763234 0.386629 0.383729 -0.754746 0.374441 0.384940 -0.696664 0.320389 0.362428 -0.729609 0.409275 0.343393 -0.779186 0.365060 0.397856 -0.767589 0.391354 0.355050 0.382126 0.376613 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.016085 -0.039155 0.007624 -0.017264 -0.001484 -0.017818 0.021673 0.017512 0.002235 0.007124 0.004635 -0.013846 0.023059 -0.016270 0.005891 0.00000 1.03741162e+00 1.19068616e+00 1.47160368e+00 1.72614243e+02 -1.02095348e+00 1.69484740e+02 1.19487447e+00 -6.32303285e-01 1.65511395e+02 -11.7043 -10.8644 0.0008 0.0010 0.0012 2.7704 26.2401 37.1648 43.1876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7611 37.1018 43.1087 44.6271 50.0409 53.2822 56.0818 61.0257 62.7661 65.9118 70.4283 76.4364 79.0084 85.7627 93.4673 121.1158 129.9639 149.9491 160.0104 161.7114 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF112/opt-b3lyp.chk #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 15-agua/ CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.1718253997 45 45 45 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) -0.0508668998 PCM SMD-Coulomb. 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2.941467 2.512322 3.933369 4.850545 3.745830 0.985000 0.000000 7.712383 3.924960 9.473620 4.619687 5.537973 7.741684 6.944020 4.068127 7.527886 3.323638 2.406025 8.530635 8.228075 6.088586 6.844682 5.378856 5.086374 4.793196 5.713586 5.365501 5.498976 4.858571 3.232897 3.623035 3.810122 7.002314 7.529344 6.634831 4.147961 3.675553 3.672238 4.927387 5.799748 4.970055 0.965489 1.554316 0.000000 2.749334 5.732822 4.455869 2.760550 1.805923 2.823155 3.195799 3.310180 1.862349 6.536523 6.322603 3.784333 3.299096 6.092612 6.801734 6.563533 4.152417 3.461870 4.401096 4.320989 4.787111 3.676159 6.465185 7.117548 5.627016 5.234593 4.663409 5.470715 7.407976 7.106832 7.062545 5.201735 5.039498 4.714233 6.407197 6.386961 7.332070 0.000000 3.294658 6.506558 5.145481 3.464993 2.487373 3.585083 4.030333 3.837445 2.614294 7.282711 7.025017 4.566468 4.112038 7.052016 7.756658 7.508742 4.942729 4.276487 5.265925 5.173167 5.703445 4.519222 7.235734 7.848382 6.405413 6.146055 5.557942 6.421377 8.296989 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5.651134 4.462746 3.684484 3.942361 3.303998 5.986607 6.226567 6.120890 5.911879 5.672265 5.142009 1.856599 2.380642 2.219623 3.171777 3.129297 3.748415 4.813256 5.167403 4.711148 0.979380 0.000000 0.972450 6.029524 3.942478 3.308087 3.050262 4.220511 4.329516 3.685553 3.742652 6.661938 6.318346 3.120915 3.407629 5.218204 6.044899 5.573496 2.070105 2.215644 2.211998 4.874635 4.771534 4.180543 4.808798 5.186788 3.824128 3.261168 3.009417 3.910734 6.350118 6.445211 5.761922 3.470977 3.361014 2.688822 5.984709 5.512690 6.859328 3.051023 3.700842 2.200549 4.709906 4.179093 0.000000 5.889950 4.194139 8.206667 2.942919 3.665186 6.468388 5.879465 2.084030 5.998475 4.134171 3.220888 7.246079 6.945935 6.129578 7.028559 5.739720 3.853135 3.384854 4.715123 4.839825 5.164479 4.001193 3.435098 3.887930 3.373618 6.298553 6.600716 6.187122 5.149117 4.719316 4.510638 3.215993 3.892420 3.365265 1.829497 2.184429 2.406438 5.349505 5.785654 5.460151 0.979330 1.553503 5.129621 0.000000 0.979724 6.458062 2.520641 4.015691 3.570798 3.477701 3.866455 4.651459 3.152150 7.228384 7.072546 1.835606 2.273734 5.209374 5.873115 5.807870 3.209350 3.213499 2.924758 4.930172 4.795310 4.460130 5.912500 6.382326 4.946483 3.178073 2.502827 3.841516 6.932012 7.028132 6.516612 5.006651 4.864372 4.204578 7.081274 6.642333 8.003696 2.952630 3.623753 2.114948 5.969285 5.569824 1.537605 6.362678 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0849,1.5542,1.0149;-1.8948,-1.6611,-1.9244;4.4998,-1.635,.9152;.1709,.9855,-1.3627;1.0629,1.3094,-1.6034;2.8754,-1.2676,-1.8513;1.9265,-1.5044,-1.8603;-.4373,1.7589,-1.3784;2.8898,-.2955,-1.9502;-2.867,-1.6171,-1.8463;-3.0607,-.6925,-1.5903;3.6644,-1.1753,.7685;3.4334,-1.3052,-.1831;-.2622,-3.093,.6972;-.164,-4.0529,.6776;-1.227,-2.9148,.8281;.1942,.8163,1.3832;.2294,.769,.3999;.6092,-.0148,1.7254;.0346,-1.7267,-1.7352;-.0162,-2.1869,-.8715;.0018,-.7662,-1.538;-2.4868,.2809,1.699;-2.8363,.7292,2.479;-1.5274,.5077,1.6558;1.3439,-1.4865,2.2635;2.1953,-1.4539,1.7803;.7964,-2.1286,1.7639;-2.8748,-2.3702,.8713;-2.9662,-2.1925,-.0892;-2.7876,-1.4783,1.264;-.7257,3.4397,1.5504;-.0003,4.0755,1.5798;-.3001,2.564,1.6356;-3.4601,.9371,-.7872;-3.2045,.7302,.1413;-4.4075,1.121,-.762;2.8483,1.5526,-1.7242;3.2764,2.2786,-2.1934;3.0243,1.6881,-.7639;-1.6489,3.0415,-1.0947;-1.3804,3.2529,-.1768;2.1408,1.5067,1.2433;-2.3839,2.401,-1.0019;3.3776,.6193,1.0266; 0.3261621 0.2528860 0.2090284 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= 510 RedAO= T EigKep= 9.88D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22924694966 -1147.22924695 1 1.143303798804e+03 -5.646555315931e+03 1.887887267015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT307.200S Thu Jul 18 16:27:07 2024 -19.13175 -19.13040 -19.13014 -19.12922 -19.12844 -19.12586 -19.12086 -19.12022 -19.11882 -19.11792 -19.11604 -19.11506 -19.11485 -19.11304 -19.11220 -1.03148 -1.02672 -1.02208 -1.01899 -1.01867 -1.01593 -1.01112 -1.00949 -1.00621 -1.00341 -1.00221 -0.99721 -0.99385 -0.99018 -0.98769 -0.54863 -0.54601 -0.54215 -0.54127 -0.53997 -0.53563 -0.53275 -0.52881 -0.52783 -0.52644 -0.52412 -0.52401 -0.52247 -0.52148 -0.52115 -0.43994 -0.43780 -0.43243 -0.42607 -0.41299 -0.41019 -0.40963 -0.40208 -0.39936 -0.39194 -0.38732 -0.38250 -0.37926 -0.37776 -0.36783 -0.33239 -0.33018 -0.32975 -0.32839 -0.32625 -0.32548 -0.32440 -0.32261 -0.32109 -0.31980 -0.31878 -0.31751 -0.31511 -0.31355 -0.31277 -0.00232 0.02549 0.03175 0.04367 0.05553 0.06139 0.07248 0.07758 0.07966 0.09086 0.10166 0.10528 0.10934 0.11506 0.11670 0.11929 0.12549 0.13169 0.13532 0.14486 0.14531 0.15044 0.15690 0.15806 0.16520 0.16710 0.17072 0.17481 0.17690 0.18311 0.18639 0.19015 0.19298 0.20164 0.20427 0.21098 0.21231 0.21451 0.22079 0.22714 0.22901 0.23048 0.23376 0.23446 0.23611 0.24318 0.24500 0.25517 0.25757 0.25974 0.26186 0.26399 0.26794 0.26964 0.27221 0.27705 0.27833 0.27967 0.28364 0.28404 0.28619 0.28898 0.29046 0.29289 0.30119 0.30397 0.30765 0.31298 0.32331 0.33443 0.33706 0.35693 0.36285 0.37109 0.37651 0.39218 0.42153 0.43258 0.44594 0.45347 0.45836 0.46683 0.47003 0.47408 0.48678 0.49556 0.49817 0.50604 0.51215 0.51571 0.52880 0.53793 0.54649 0.54933 0.55545 0.56163 0.56376 0.57240 0.58157 0.58515 0.59150 0.60206 0.60406 0.61384 0.62196 0.62810 0.63260 0.63740 0.64433 0.65519 0.66299 0.67015 0.67488 0.67931 0.70064 0.70229 0.71279 0.72109 0.73371 0.78042 0.93741 0.94703 0.95733 0.95961 0.97450 0.97971 0.98375 0.99277 1.00119 1.00379 1.00989 1.01347 1.02002 1.02475 1.03162 1.04198 1.04368 1.04954 1.05402 1.05575 1.05993 1.06386 1.06573 1.07686 1.07891 1.08446 1.09094 1.09491 1.09841 1.10435 1.10966 1.11701 1.12498 1.12789 1.13160 1.14120 1.14440 1.15252 1.15796 1.16351 1.17165 1.17701 1.18867 1.20656 1.20916 1.25181 1.25548 1.26762 1.28609 1.29176 1.29940 1.30082 1.30482 1.31016 1.32127 1.32648 1.33377 1.34385 1.35690 1.36444 1.37110 1.37787 1.38049 1.38464 1.39091 1.39627 1.40348 1.41354 1.41766 1.42821 1.43879 1.44702 1.45688 1.46019 1.46497 1.46875 1.47380 1.48174 1.49252 1.49862 1.50743 1.51473 1.52700 1.53779 1.54300 1.55908 1.56278 1.57682 1.58142 1.58692 1.59425 1.60128 1.61412 1.61778 1.63696 1.63819 1.64907 1.65359 1.66653 1.67167 1.68543 1.69480 1.70752 1.71594 1.73477 1.74668 1.74836 1.76166 1.76304 1.77248 1.77738 1.78248 1.79685 1.80385 1.81644 1.83200 1.84291 1.85743 1.86419 1.91583 2.03253 2.04112 2.04740 2.05118 2.05849 2.06279 2.16580 2.18361 2.20793 2.23321 2.25635 2.25951 2.27432 2.28674 2.30854 2.33325 2.33594 2.35261 2.36086 2.37489 2.37872 2.40097 2.41652 2.43832 2.43947 2.44839 2.46039 2.47028 2.48765 2.51993 2.54594 2.55672 2.58346 2.58827 2.59616 2.60336 2.68531 2.69496 2.70420 2.71399 2.71881 2.72926 2.73141 2.73989 2.74944 2.75295 2.76281 2.76959 2.78367 2.78676 2.80534 2.80991 2.82693 2.84152 2.85692 2.86917 2.88595 2.89861 2.92936 2.95074 3.07469 3.07853 3.08116 3.08341 3.08755 3.08896 3.09843 3.10250 3.10822 3.11094 3.11383 3.12025 3.12233 3.12732 3.13224 3.13931 3.14051 3.14911 3.15450 3.16228 3.16607 3.17719 3.18037 3.18333 3.19059 3.19614 3.20889 3.21249 3.21951 3.23189 3.28903 3.29589 3.30325 3.31355 3.31632 3.32636 3.33614 3.34070 3.34728 3.34836 3.36322 3.36940 3.37453 3.39059 3.40936 3.69023 3.69965 3.70589 3.71550 3.72026 3.72485 3.73076 3.73844 3.74564 3.75654 3.76804 3.77862 3.80023 3.84223 3.85320 3.90737 3.91704 3.92600 3.93011 3.93193 3.93653 3.93780 3.94927 3.95252 3.95869 3.96123 3.97363 3.97717 4.01503 4.03467 5.01069 5.01626 5.02828 5.03117 5.03424 5.04055 5.04583 5.05184 5.05893 5.07348 5.08145 5.09177 5.12584 5.18480 5.20451 5.35023 5.37074 5.38816 5.40808 5.43019 5.43492 5.44253 5.45167 5.47203 5.47662 5.49129 5.50067 5.50847 5.53781 5.58740 5.64673 5.65463 5.66536 5.67965 5.68218 5.70518 5.71354 5.72624 5.73858 5.74119 5.75047 5.76588 5.76757 5.77908 5.81974 49.88232 49.90365 49.90522 49.90982 49.91854 49.92477 49.92756 49.93403 49.93642 49.94397 49.95117 49.96392 49.97066 49.98913 50.00273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.715577 0.391727 0.356159 -0.900026 0.443713 -0.749455 0.382634 0.417158 0.374444 -0.789159 0.380168 -0.770790 0.413147 -0.785084 0.345725 0.421541 -0.882057 0.464263 0.439467 -0.817517 0.434714 0.400315 -0.752270 0.339327 0.415178 -0.763234 0.386629 0.383729 -0.754746 0.374441 0.384940 -0.696664 0.320389 0.362428 -0.729609 0.409275 0.343393 -0.779186 0.365060 0.397856 -0.767589 0.391354 0.355050 0.382126 0.376613 -0.00000 2.6368 3.0264 3.7404 5.4866 -92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473 15.6043 2.3906 -17.9950 -8.3523 -12.8569 -6.3473 12.5414 -47.0206 18.1039 86.8445 56.4300 24.9607 -3.0664 47.6203 24.9931 -39.5105 -2732.3359 -2078.9116 -1536.2183 -433.6220 -24.1478 101.3563 3.2183 -148.8193 -40.6240 -1068.4994 -862.2769 -736.1252 -168.8545 -45.8258 39.5368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF112water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2292469 RMSD=1.019e-09 Dipole=1.1002176,-1.7577328,-0.5995598 Quadrupole=6.001029,-10.9678196,4.9667906,7.4398476,-3.4947161,-12.3499816 PG=C01 [X(H30O15)] 0 2.980271666 -1.3403629933 -1.501225752 0 -1.9057873655 2.299284999 1.0782880322 0 2.1482881006 0.5152736207 -4.3380245668 0 1.089432822 0.682146426 1.1068153813 0 2.0195149711 0.8139347826 0.8310412162 0 1.895013277 2.5248381249 -1.823186951 0 1.0419593445 2.5560476531 -1.345807402 0 1.1028236686 0.2390126193 1.9853401253 0 2.5181697109 2.1153659873 -1.19162725 0 -2.6305414581 2.1106319461 1.7045769098 0 -2.2879790998 1.4008006395 2.2848615606 0 1.8372759214 0.3207007163 -3.4457450946 0 1.8419341822 1.1761135915 -2.9517446964 0 -2.2486568047 0.9568515527 -2.0311208381 0 -2.7479776448 1.4729413816 -2.6759289886 0 -2.9012904771 0.6553811975 -1.3507561303 0 0.2650021611 -1.5749623578 -0.2331276755 0 0.5279003087 -0.7072146638 0.1521179224 0 -0.0162282661 -1.4011198826 -1.1662055108 0 -0.5469625747 2.3686713898 -0.3042124669 0 -1.0951461322 1.8602657973 -0.9377643515 0 -0.0459352771 1.7073430711 0.2193453161 0 -2.1566157009 -1.8464008941 1.0460135619 0 -2.3592481503 -2.7769560616 1.2024170389 0 -1.2876836856 -1.826818848 0.578871173 0 -0.4961918304 -1.0353894967 -2.7883353697 0 0.2931729394 -0.552135403 -3.1086623675 0 -1.1598000581 -0.3375194813 -2.6034508275 0 -3.8225107182 0.1721314745 0.0389852066 0 -3.5252904372 0.8927581631 0.6347428201 0 -3.325459281 -0.6090136211 0.3552726742 0 1.1097187514 -3.149112656 1.9034677942 0 2.0298734868 -3.4240357062 1.8077979553 0 0.8787581715 -2.7319582803 1.0502665283 0 -1.8223344291 -0.1567303364 3.1889969025 0 -2.0052834221 -0.8182609331 2.4825043951 0 -2.4300361256 -0.3690370909 3.9085759565 0 3.5397682986 0.9760906641 -0.1301516154 0 4.4252557524 1.0507176486 0.2450632824 0 3.4948351822 0.1047565554 -0.5886599929 0 0.8890911508 -0.7811457598 3.4368926131 0 0.9708151095 -1.6454532738 2.9835947156 0 2.1809700663 -1.607937438 -1.0162724957 0 -0.0739957702 -0.609236066 3.4815862953 0 2.6337025245 -0.8438169612 -2.2714145492 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9803,-1.3404,-1.5012;-1.9058,2.2993,1.0783;2.1483,.5153,-4.338;1.0894,.6821,1.1068;2.0195,.8139,.831;1.895,2.5248,-1.8232;1.042,2.556,-1.3458;1.1028,.239,1.9853;2.5182,2.1154,-1.1916;-2.6305,2.1106,1.7046;-2.288,1.4008,2.2849;1.8373,.3207,-3.4457;1.8419,1.1761,-2.9517;-2.2487,.9569,-2.0311;-2.748,1.4729,-2.6759;-2.9013,.6554,-1.3508;.265,-1.575,-.2331;.5279,-.7072,.1521;-.0162,-1.4011,-1.1662;-.547,2.3687,-.3042;-1.0951,1.8603,-.9378;-.0459,1.7073,.2193;-2.1566,-1.8464,1.046;-2.3592,-2.777,1.2024;-1.2877,-1.8268,.5789;-.4962,-1.0354,-2.7883;.2932,-.5521,-3.1087;-1.1598,-.3375,-2.6035;-3.8225,.1721,.039;-3.5253,.8928,.6347;-3.3255,-.609,.3553;1.1097,-3.1491,1.9035;2.0299,-3.424,1.8078;.8788,-2.732,1.0503;-1.8223,-.1567,3.189;-2.0053,-.8183,2.4825;-2.43,-.369,3.9086;3.5398,.9761,-.1302;4.4253,1.0507,.2451;3.4948,.1048,-.5887;.8891,-.7811,3.4369;.9708,-1.6455,2.9836;2.181,-1.6079,-1.0163;-.074,-.6092,3.4816;2.6337,-.8438,-2.2714; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF112/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.1718253997 45 45 45 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) -0.0508668998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.616230 0.000000 3.490417 6.996761 0.000000 3.803642 3.404012 5.549352 0.000000 3.317156 4.204212 5.179288 0.979016 0.000000 4.027558 4.787015 3.229072 3.553785 3.160319 0.000000 4.354679 3.825098 3.787095 3.086927 2.954529 0.978042 0.000000 4.263259 3.757553 6.415158 0.984049 1.582171 4.511922 4.058189 0.000000 3.500207 4.975715 3.549215 3.062392 2.456332 0.977169 1.548279 3.951839 0.000000 7.325828 0.976266 7.867364 4.029404 4.905865 5.753028 4.794841 4.185666 5.907389 0.000000 7.042933 1.552148 8.020427 3.648447 4.583940 5.969669 5.060123 3.596805 5.974583 0.978744 0.000000 2.801201 6.196143 0.964754 4.627712 4.308990 2.737563 3.168445 5.481129 2.960657 7.049189 7.143122 0.000000 3.119691 5.616769 1.565993 4.157183 3.804232 1.759408 2.263451 5.079296 2.106538 6.523626 6.672984 0.987820 0.000000 5.735824 3.404131 4.984969 4.589657 5.140981 4.435293 3.722262 5.280121 4.976901 3.928420 4.338933 4.370434 4.198638 0.000000 6.489025 3.935260 5.258622 5.446121 5.955008 4.836426 4.160044 6.170793 5.508917 4.428236 4.982594 4.790076 4.607762 0.965115 0.000000 6.212762 3.097370 5.868701 4.686816 5.385137 5.169390 4.377417 5.228368 5.614929 3.395014 3.761584 5.191821 5.033141 0.989804 1.564606 0.000000 3.005960 4.630543 4.976548 2.751304 3.149222 4.689732 4.348214 2.985641 4.428771 5.071733 4.659737 4.048023 4.176842 3.995165 4.933056 4.030997 0.000000 3.024657 3.977394 4.927628 1.776820 2.236011 4.027033 3.627247 2.141632 3.705912 4.508452 4.113575 3.964302 3.861033 3.904474 4.845855 3.984300 0.985148 0.000000 3.015782 4.722413 4.291635 3.275532 3.611054 4.415610 4.100145 3.724856 4.334685 5.235306 4.992141 3.405355 3.644592 3.360334 4.242870 3.547794 0.989922 1.586051 0.000000 5.256535 1.939723 5.193371 2.741014 3.208242 2.880090 1.909110 3.535434 3.201047 2.905705 3.266683 4.443873 3.760113 2.805568 3.357356 3.094104 4.026982 3.290082 3.903337 0.000000 5.212537 2.216832 4.887805 3.215689 3.731567 3.188524 2.284257 4.000509 3.631195 3.066283 3.466883 4.154435 3.626379 1.828161 2.429627 2.210083 3.761291 3.227085 3.442802 0.979984 0.000000 4.626749 2.132423 5.196659 1.768528 2.332045 2.933857 2.086508 2.567952 2.954989 3.008113 3.063835 4.347660 3.728548 3.237255 3.967189 3.424163 3.327904 2.482719 3.403406 0.981069 1.569437 0.000000 5.756050 4.153392 7.286808 4.115104 4.956175 6.614812 5.944177 3.981862 6.523515 4.039359 3.477976 6.389319 6.411401 4.163586 5.022011 3.543721 2.752111 3.050151 3.110217 4.709663 4.336066 4.215145 0.000000 6.154994 5.097966 7.864678 4.885482 5.675032 7.440567 6.819281 4.657787 7.311325 4.920801 4.316297 6.986537 7.108710 4.940579 5.766655 4.312011 3.223704 3.704401 3.604586 5.659664 5.261384 5.140699 0.965119 0.000000 4.772723 4.201928 6.439500 3.496329 4.239662 5.902234 5.323640 3.458372 5.758473 4.309756 3.785303 5.529444 5.592617 3.935016 4.859486 3.533908 1.770200 2.175311 2.200707 4.350936 3.991472 3.763177 0.986736 1.561993 0.000000 3.719605 5.296960 3.435021 4.542723 4.780028 4.395975 4.164759 5.193162 4.643610 5.885504 5.906171 2.777812 3.222465 2.759263 3.372669 3.272589 2.720228 3.130931 1.730731 4.214389 3.488292 4.095297 4.256404 4.736047 3.548366 0.000000 3.228878 5.522371 2.468227 4.464049 4.513055 3.699474 3.650910 5.218267 3.967518 6.229423 6.290183 1.805470 2.325968 3.146273 3.679238 3.840954 3.052158 3.272894 2.142345 4.135442 3.529859 4.036815 4.993788 5.529066 4.209730 0.979408 0.000000 4.400090 4.589601 3.831377 4.456999 4.819712 4.258378 3.847355 5.148675 4.640836 5.168716 5.309439 3.182008 3.379764 1.785656 2.409425 2.363871 3.029812 3.252409 2.122422 3.603545 2.758433 3.659281 4.072954 4.676982 3.515898 0.980602 1.553200 0.000000 7.137068 3.046106 7.411235 5.052481 5.930306 6.457011 5.591402 5.296385 6.744983 2.820066 2.984690 6.648203 6.483701 2.716273 3.196480 1.735960 4.453554 4.439834 4.291316 3.958761 3.352962 4.080677 2.804244 3.491680 3.273015 4.529486 5.231740 3.785795 0.000000 7.202189 2.190397 7.553834 4.643585 5.548839 6.171288 5.248703 4.865279 6.430693 1.851577 2.124132 6.762747 6.461446 2.956473 3.449837 2.094739 4.605341 4.384198 4.562763 3.454040 3.051959 3.597501 3.089564 3.892135 3.522230 4.960913 5.539085 4.194643 0.981106 0.000000 6.613902 3.316085 7.297463 4.660814 5.551566 6.466842 5.655584 4.794367 6.630471 3.114483 2.973051 6.478112 6.389444 3.050625 3.722392 2.165444 3.764397 3.859961 3.727377 4.125721 3.569815 4.017370 1.836966 2.520157 2.384444 4.250744 5.009649 3.676661 0.978410 1.540570 0.000000 4.285147 6.281659 7.311811 3.913261 4.205184 6.833620 6.565915 3.389121 6.267223 6.457090 5.691355 6.417400 6.543455 6.604439 7.564131 6.415009 2.785056 3.060818 3.707577 6.169634 6.166677 5.268488 3.619562 3.558610 3.041473 5.390713 5.703726 5.776512 6.231681 6.279307 5.340395 0.000000 4.024250 6.984126 7.300912 4.270426 4.349087 6.970749 6.832466 3.782706 6.318224 7.236205 6.492341 6.454445 6.621929 7.227399 8.179979 7.136840 3.270966 3.518283 4.138045 6.682524 6.725154 5.758751 4.538275 4.477677 3.881694 5.762905 5.952774 6.257772 7.093061 7.132364 6.222039 0.965101 0.000000 3.586504 5.750469 6.417936 3.421066 3.731319 6.076464 5.807823 3.122697 5.586619 6.016144 5.350901 5.518297 5.675987 5.734369 6.687221 5.614957 1.833695 2.242623 2.735851 5.466600 5.379320 4.610085 3.161918 3.241891 2.394778 4.416299 4.731937 4.820654 5.617682 5.718992 4.760815 0.977401 1.542041 0.000000 6.816465 3.239455 8.536597 3.676627 4.611068 6.792015 6.010640 3.187782 6.572082 2.828009 1.860158 7.592133 7.274067 5.354572 6.157110 4.736352 4.251975 3.879339 4.876301 4.495191 4.650509 3.930546 2.749383 3.331720 3.144488 6.185402 6.655241 5.833017 3.745855 3.244333 3.239435 4.382222 5.236650 4.301380 0.000000 6.403004 3.420646 8.096301 3.704188 4.646547 6.702806 5.943704 3.320441 6.524342 3.094274 2.245710 7.155881 6.950516 4.856240 5.693034 4.203372 3.619593 3.443843 4.196326 4.477614 4.438591 3.916581 1.772986 2.366517 2.270673 5.486917 6.051022 5.178117 3.202183 2.941467 2.512322 3.933369 4.850545 3.745830 0.985000 0.000000 7.712383 3.924960 9.473620 4.619687 5.537973 7.741684 6.944020 4.068127 7.527886 3.323638 2.406025 8.530635 8.228075 6.088586 6.844682 5.378856 5.086374 4.793196 5.713586 5.365501 5.498976 4.858571 3.232897 3.623035 3.810122 7.002314 7.529344 6.634831 4.147961 3.675553 3.672238 4.927387 5.799748 4.970055 0.965489 1.554316 0.000000 2.749334 5.732822 4.455869 2.760550 1.805923 2.823155 3.195799 3.310180 1.862349 6.536523 6.322603 3.784333 3.299096 6.092612 6.801734 6.563533 4.152417 3.461870 4.401096 4.320989 4.787111 3.676159 6.465185 7.117548 5.627016 5.234593 4.663409 5.470715 7.407976 7.106832 7.062545 5.201735 5.039498 4.714233 6.407197 6.386961 7.332070 0.000000 3.294658 6.506558 5.145481 3.464993 2.487373 3.585083 4.030333 3.837445 2.614294 7.282711 7.025017 4.566468 4.112038 7.052016 7.756658 7.508742 4.942729 4.276487 5.265925 5.173167 5.703445 4.519222 7.235734 7.848382 6.405413 6.146055 5.557942 6.421377 8.296989 7.961657 7.927196 5.601934 5.310689 5.247345 7.011210 7.060528 7.901396 0.964595 0.000000 1.784915 6.063118 4.004928 2.998996 2.166808 3.152821 3.549465 3.516422 2.315166 6.841251 6.586182 3.310147 3.076371 5.982847 6.723194 6.464859 3.657825 3.163977 3.863779 4.641374 4.926623 3.969661 6.198231 6.766278 5.288346 4.697531 4.127052 5.091230 7.344524 7.169367 6.922203 4.742061 4.510155 4.192480 6.527738 6.366735 7.453436 0.985633 1.567042 0.000000 5.391732 4.781570 7.982206 2.758735 3.257699 6.293635 5.833905 1.787011 5.697971 4.873511 4.022666 7.034474 6.749330 6.539516 7.461620 6.273132 3.806400 3.305400 4.732070 5.097006 5.481959 4.173663 4.015894 4.419032 3.741666 6.382563 6.576614 6.393787 5.886740 5.490060 5.223834 2.829724 3.307597 3.082493 2.793416 3.047891 3.377710 4.778888 5.103720 4.876453 0.000000 4.923882 5.240801 7.724072 2.992339 3.432470 6.430445 6.033357 2.136621 5.828426 5.358529 4.515266 6.778859 6.629355 6.502643 7.455469 6.250891 3.294001 3.015581 4.272563 5.406156 5.651134 4.462746 3.684484 3.942361 3.303998 5.986607 6.226567 6.120890 5.911879 5.672265 5.142009 1.856599 2.380642 2.219623 3.171777 3.129297 3.748415 4.813256 5.167403 4.711148 0.979380 0.000000 0.972450 6.029524 3.942478 3.308087 3.050262 4.220511 4.329516 3.685553 3.742652 6.661938 6.318346 3.120915 3.407629 5.218204 6.044899 5.573496 2.070105 2.215644 2.211998 4.874635 4.771534 4.180543 4.808798 5.186788 3.824128 3.261168 3.009417 3.910734 6.350118 6.445211 5.761922 3.470977 3.361014 2.688822 5.984709 5.512690 6.859328 3.051023 3.700842 2.200549 4.709906 4.179093 0.000000 5.889950 4.194139 8.206667 2.942919 3.665186 6.468388 5.879465 2.084030 5.998475 4.134171 3.220888 7.246079 6.945935 6.129578 7.028559 5.739720 3.853135 3.384854 4.715123 4.839825 5.164479 4.001193 3.435098 3.887930 3.373618 6.298553 6.600716 6.187122 5.149117 4.719316 4.510638 3.215993 3.892420 3.365265 1.829497 2.184429 2.406438 5.349505 5.785654 5.460151 0.979330 1.553503 5.129621 0.000000 0.979724 6.458062 2.520641 4.015691 3.570798 3.477701 3.866455 4.651459 3.152150 7.228384 7.072546 1.835606 2.273734 5.209374 5.873115 5.807870 3.209350 3.213499 2.924758 4.930172 4.795310 4.460130 5.912500 6.382326 4.946483 3.178073 2.502827 3.841516 6.932012 7.028132 6.516612 5.006651 4.864372 4.204578 7.081274 6.642333 8.003696 2.952630 3.623753 2.114948 5.969285 5.569824 1.537605 6.362678 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0849,1.5542,1.0149;-1.8948,-1.6611,-1.9244;4.4998,-1.635,.9152;.1709,.9855,-1.3627;1.0629,1.3094,-1.6034;2.8754,-1.2676,-1.8513;1.9265,-1.5044,-1.8603;-.4373,1.7589,-1.3784;2.8898,-.2955,-1.9502;-2.867,-1.6171,-1.8463;-3.0607,-.6925,-1.5903;3.6644,-1.1753,.7685;3.4334,-1.3052,-.1831;-.2622,-3.093,.6972;-.164,-4.0529,.6776;-1.227,-2.9148,.8281;.1942,.8163,1.3832;.2294,.769,.3999;.6092,-.0148,1.7254;.0346,-1.7267,-1.7352;-.0162,-2.1869,-.8715;.0018,-.7662,-1.538;-2.4868,.2809,1.699;-2.8363,.7292,2.479;-1.5274,.5077,1.6558;1.3439,-1.4865,2.2635;2.1953,-1.4539,1.7803;.7964,-2.1286,1.7639;-2.8748,-2.3702,.8713;-2.9662,-2.1925,-.0892;-2.7876,-1.4783,1.264;-.7257,3.4397,1.5504;-.0003,4.0755,1.5798;-.3001,2.564,1.6356;-3.4601,.9371,-.7872;-3.2045,.7302,.1413;-4.4075,1.121,-.762;2.8483,1.5526,-1.7242;3.2764,2.2786,-2.1934;3.0243,1.6881,-.7639;-1.6489,3.0415,-1.0947;-1.3804,3.2529,-.1768;2.1408,1.5067,1.2433;-2.3839,2.401,-1.0019;3.3776,.6193,1.0266; 0.3261621 0.2528860 0.2090284 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= 510 RedAO= T EigKep= 9.88D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22924694966 -1147.22924695 1 1.143303798804e+03 -5.646555315931e+03 1.887887267015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT16506.300S Thu Jul 18 16:45:32 2024 -19.13175 -19.13040 -19.13014 -19.12922 -19.12844 -19.12586 -19.12086 -19.12022 -19.11882 -19.11792 -19.11604 -19.11506 -19.11485 -19.11304 -19.11220 -1.03148 -1.02672 -1.02208 -1.01899 -1.01867 -1.01593 -1.01112 -1.00949 -1.00621 -1.00341 -1.00221 -0.99721 -0.99385 -0.99018 -0.98769 -0.54863 -0.54601 -0.54215 -0.54127 -0.53997 -0.53563 -0.53275 -0.52881 -0.52783 -0.52644 -0.52412 -0.52401 -0.52247 -0.52148 -0.52115 -0.43994 -0.43780 -0.43243 -0.42607 -0.41299 -0.41019 -0.40963 -0.40208 -0.39936 -0.39194 -0.38732 -0.38250 -0.37926 -0.37776 -0.36783 -0.33239 -0.33018 -0.32975 -0.32839 -0.32625 -0.32548 -0.32440 -0.32261 -0.32109 -0.31980 -0.31878 -0.31751 -0.31511 -0.31355 -0.31277 -0.00232 0.02549 0.03175 0.04367 0.05553 0.06139 0.07248 0.07758 0.07966 0.09086 0.10166 0.10528 0.10934 0.11506 0.11670 0.11929 0.12549 0.13169 0.13532 0.14486 0.14531 0.15044 0.15690 0.15806 0.16520 0.16710 0.17072 0.17481 0.17690 0.18311 0.18639 0.19015 0.19298 0.20164 0.20427 0.21098 0.21231 0.21451 0.22079 0.22714 0.22901 0.23048 0.23376 0.23446 0.23611 0.24318 0.24500 0.25517 0.25757 0.25974 0.26186 0.26399 0.26794 0.26964 0.27221 0.27705 0.27833 0.27967 0.28364 0.28404 0.28619 0.28898 0.29046 0.29289 0.30119 0.30397 0.30765 0.31298 0.32331 0.33443 0.33706 0.35693 0.36285 0.37109 0.37651 0.39218 0.42153 0.43258 0.44594 0.45347 0.45836 0.46683 0.47003 0.47408 0.48678 0.49556 0.49817 0.50604 0.51215 0.51571 0.52880 0.53793 0.54649 0.54933 0.55545 0.56163 0.56376 0.57240 0.58157 0.58515 0.59150 0.60206 0.60406 0.61384 0.62196 0.62810 0.63260 0.63740 0.64433 0.65519 0.66299 0.67015 0.67488 0.67931 0.70064 0.70229 0.71279 0.72109 0.73371 0.78042 0.93741 0.94703 0.95733 0.95961 0.97450 0.97971 0.98375 0.99277 1.00119 1.00379 1.00989 1.01347 1.02002 1.02475 1.03162 1.04198 1.04368 1.04954 1.05402 1.05575 1.05993 1.06386 1.06573 1.07686 1.07891 1.08446 1.09094 1.09491 1.09841 1.10435 1.10966 1.11701 1.12498 1.12789 1.13160 1.14120 1.14440 1.15252 1.15796 1.16351 1.17165 1.17701 1.18867 1.20656 1.20916 1.25181 1.25548 1.26762 1.28609 1.29176 1.29940 1.30082 1.30482 1.31016 1.32127 1.32648 1.33377 1.34385 1.35690 1.36444 1.37110 1.37787 1.38049 1.38464 1.39091 1.39627 1.40348 1.41354 1.41766 1.42821 1.43879 1.44702 1.45688 1.46019 1.46497 1.46875 1.47380 1.48174 1.49252 1.49862 1.50743 1.51473 1.52700 1.53779 1.54300 1.55908 1.56278 1.57682 1.58142 1.58692 1.59425 1.60128 1.61412 1.61778 1.63696 1.63819 1.64907 1.65359 1.66653 1.67167 1.68543 1.69480 1.70752 1.71594 1.73477 1.74668 1.74836 1.76166 1.76304 1.77248 1.77738 1.78248 1.79685 1.80385 1.81644 1.83200 1.84291 1.85743 1.86419 1.91583 2.03253 2.04112 2.04740 2.05118 2.05849 2.06279 2.16580 2.18361 2.20793 2.23321 2.25635 2.25951 2.27432 2.28674 2.30854 2.33325 2.33594 2.35261 2.36086 2.37489 2.37872 2.40097 2.41652 2.43832 2.43947 2.44839 2.46039 2.47028 2.48765 2.51993 2.54594 2.55672 2.58346 2.58827 2.59616 2.60336 2.68531 2.69496 2.70420 2.71399 2.71881 2.72926 2.73141 2.73989 2.74944 2.75295 2.76281 2.76959 2.78367 2.78676 2.80534 2.80991 2.82693 2.84152 2.85692 2.86917 2.88595 2.89861 2.92936 2.95074 3.07469 3.07853 3.08116 3.08341 3.08755 3.08896 3.09843 3.10250 3.10822 3.11094 3.11383 3.12025 3.12233 3.12732 3.13224 3.13931 3.14051 3.14911 3.15450 3.16228 3.16607 3.17719 3.18037 3.18333 3.19059 3.19614 3.20889 3.21249 3.21951 3.23189 3.28903 3.29589 3.30325 3.31355 3.31632 3.32636 3.33614 3.34070 3.34728 3.34836 3.36322 3.36940 3.37453 3.39059 3.40936 3.69023 3.69965 3.70589 3.71550 3.72026 3.72485 3.73076 3.73844 3.74564 3.75654 3.76804 3.77862 3.80023 3.84223 3.85320 3.90737 3.91704 3.92600 3.93011 3.93193 3.93653 3.93780 3.94927 3.95252 3.95869 3.96123 3.97363 3.97717 4.01503 4.03467 5.01069 5.01626 5.02828 5.03117 5.03424 5.04055 5.04583 5.05184 5.05893 5.07348 5.08145 5.09177 5.12584 5.18480 5.20451 5.35023 5.37074 5.38816 5.40808 5.43019 5.43492 5.44253 5.45167 5.47203 5.47662 5.49129 5.50067 5.50847 5.53781 5.58740 5.64673 5.65463 5.66536 5.67965 5.68218 5.70518 5.71354 5.72624 5.73858 5.74119 5.75047 5.76588 5.76757 5.77908 5.81974 49.88232 49.90365 49.90522 49.90982 49.91854 49.92477 49.92756 49.93403 49.93642 49.94397 49.95117 49.96392 49.97066 49.98913 50.00273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.715577 0.391727 0.356159 -0.900026 0.443713 -0.749455 0.382634 0.417158 0.374444 -0.789159 0.380168 -0.770790 0.413147 -0.785084 0.345725 0.421541 -0.882057 0.464263 0.439467 -0.817517 0.434714 0.400315 -0.752270 0.339327 0.415178 -0.763234 0.386629 0.383729 -0.754746 0.374441 0.384940 -0.696664 0.320389 0.362428 -0.729609 0.409275 0.343393 -0.779186 0.365060 0.397856 -0.767589 0.391354 0.355050 0.382126 0.376613 -0.00000 2.6368 3.0264 3.7404 5.4866 -92.0283 -105.2419 -125.6276 -8.3523 -12.8569 -6.3473 15.6043 2.3906 -17.9950 -8.3523 -12.8569 -6.3473 12.5414 -47.0206 18.1039 86.8445 56.4300 24.9607 -3.0664 47.6203 24.9931 -39.5105 -2732.3359 -2078.9116 -1536.2183 -433.6220 -24.1478 101.3563 3.2183 -148.8193 -40.6240 -1068.4994 -862.2769 -736.1252 -168.8545 -45.8258 39.5368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2292469 RMSD=1.019e-09 Dipole=1.1002176,-1.7577328,-0.5995598 Quadrupole=6.001029,-10.9678196,4.9667906,7.4398476,-3.4947161,-12.3499816 PG=C01 [X(H30O15)] 0 2.980271666 -1.3403629933 -1.501225752 0 -1.9057873655 2.299284999 1.0782880322 0 2.1482881006 0.5152736207 -4.3380245668 0 1.089432822 0.682146426 1.1068153813 0 2.0195149711 0.8139347826 0.8310412162 0 1.895013277 2.5248381249 -1.823186951 0 1.0419593445 2.5560476531 -1.345807402 0 1.1028236686 0.2390126193 1.9853401253 0 2.5181697109 2.1153659873 -1.19162725 0 -2.6305414581 2.1106319461 1.7045769098 0 -2.2879790998 1.4008006395 2.2848615606 0 1.8372759214 0.3207007163 -3.4457450946 0 1.8419341822 1.1761135915 -2.9517446964 0 -2.2486568047 0.9568515527 -2.0311208381 0 -2.7479776448 1.4729413816 -2.6759289886 0 -2.9012904771 0.6553811975 -1.3507561303 0 0.2650021611 -1.5749623578 -0.2331276755 0 0.5279003087 -0.7072146638 0.1521179224 0 -0.0162282661 -1.4011198826 -1.1662055108 0 -0.5469625747 2.3686713898 -0.3042124669 0 -1.0951461322 1.8602657973 -0.9377643515 0 -0.0459352771 1.7073430711 0.2193453161 0 -2.1566157009 -1.8464008941 1.0460135619 0 -2.3592481503 -2.7769560616 1.2024170389 0 -1.2876836856 -1.826818848 0.578871173 0 -0.4961918304 -1.0353894967 -2.7883353697 0 0.2931729394 -0.552135403 -3.1086623675 0 -1.1598000581 -0.3375194813 -2.6034508275 0 -3.8225107182 0.1721314745 0.0389852066 0 -3.5252904372 0.8927581631 0.6347428201 0 -3.325459281 -0.6090136211 0.3552726742 0 1.1097187514 -3.149112656 1.9034677942 0 2.0298734868 -3.4240357062 1.8077979553 0 0.8787581715 -2.7319582803 1.0502665283 0 -1.8223344291 -0.1567303364 3.1889969025 0 -2.0052834221 -0.8182609331 2.4825043951 0 -2.4300361256 -0.3690370909 3.9085759565 0 3.5397682986 0.9760906641 -0.1301516154 0 4.4252557524 1.0507176486 0.2450632824 0 3.4948351822 0.1047565554 -0.5886599929 0 0.8890911508 -0.7811457598 3.4368926131 0 0.9708151095 -1.6454532738 2.9835947156 0 2.1809700663 -1.607937438 -1.0162724957 0 -0.0739957702 -0.609236066 3.4815862953 0 2.6337025245 -0.8438169612 -2.2714145492 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9803,-1.3404,-1.5012;-1.9058,2.2993,1.0783;2.1483,.5153,-4.338;1.0894,.6821,1.1068;2.0195,.8139,.831;1.895,2.5248,-1.8232;1.042,2.556,-1.3458;1.1028,.239,1.9853;2.5182,2.1154,-1.1916;-2.6305,2.1106,1.7046;-2.288,1.4008,2.2849;1.8373,.3207,-3.4457;1.8419,1.1761,-2.9517;-2.2487,.9569,-2.0311;-2.748,1.4729,-2.6759;-2.9013,.6554,-1.3508;.265,-1.575,-.2331;.5279,-.7072,.1521;-.0162,-1.4011,-1.1662;-.547,2.3687,-.3042;-1.0951,1.8603,-.9378;-.0459,1.7073,.2193;-2.1566,-1.8464,1.046;-2.3592,-2.777,1.2024;-1.2877,-1.8268,.5789;-.4962,-1.0354,-2.7883;.2932,-.5521,-3.1087;-1.1598,-.3375,-2.6035;-3.8225,.1721,.039;-3.5253,.8928,.6347;-3.3255,-.609,.3553;1.1097,-3.1491,1.9035;2.0299,-3.424,1.8078;.8788,-2.732,1.0503;-1.8223,-.1567,3.189;-2.0053,-.8183,2.4825;-2.43,-.369,3.9086;3.5398,.9761,-.1302;4.4253,1.0507,.2451;3.4948,.1048,-.5887;.8891,-.7811,3.4369;.9708,-1.6455,2.9836;2.181,-1.6079,-1.0163;-.074,-.6092,3.4816;2.6337,-.8438,-2.2714; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF112/opt-b3lyp.chk #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 15-agua/ CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1468.1718253997 45 45 45 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) -0.0508668998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.616230 0.000000 3.490417 6.996761 0.000000 3.803642 3.404012 5.549352 0.000000 3.317156 4.204212 5.179288 0.979016 0.000000 4.027558 4.787015 3.229072 3.553785 3.160319 0.000000 4.354679 3.825098 3.787095 3.086927 2.954529 0.978042 0.000000 4.263259 3.757553 6.415158 0.984049 1.582171 4.511922 4.058189 0.000000 3.500207 4.975715 3.549215 3.062392 2.456332 0.977169 1.548279 3.951839 0.000000 7.325828 0.976266 7.867364 4.029404 4.905865 5.753028 4.794841 4.185666 5.907389 0.000000 7.042933 1.552148 8.020427 3.648447 4.583940 5.969669 5.060123 3.596805 5.974583 0.978744 0.000000 2.801201 6.196143 0.964754 4.627712 4.308990 2.737563 3.168445 5.481129 2.960657 7.049189 7.143122 0.000000 3.119691 5.616769 1.565993 4.157183 3.804232 1.759408 2.263451 5.079296 2.106538 6.523626 6.672984 0.987820 0.000000 5.735824 3.404131 4.984969 4.589657 5.140981 4.435293 3.722262 5.280121 4.976901 3.928420 4.338933 4.370434 4.198638 0.000000 6.489025 3.935260 5.258622 5.446121 5.955008 4.836426 4.160044 6.170793 5.508917 4.428236 4.982594 4.790076 4.607762 0.965115 0.000000 6.212762 3.097370 5.868701 4.686816 5.385137 5.169390 4.377417 5.228368 5.614929 3.395014 3.761584 5.191821 5.033141 0.989804 1.564606 0.000000 3.005960 4.630543 4.976548 2.751304 3.149222 4.689732 4.348214 2.985641 4.428771 5.071733 4.659737 4.048023 4.176842 3.995165 4.933056 4.030997 0.000000 3.024657 3.977394 4.927628 1.776820 2.236011 4.027033 3.627247 2.141632 3.705912 4.508452 4.113575 3.964302 3.861033 3.904474 4.845855 3.984300 0.985148 0.000000 3.015782 4.722413 4.291635 3.275532 3.611054 4.415610 4.100145 3.724856 4.334685 5.235306 4.992141 3.405355 3.644592 3.360334 4.242870 3.547794 0.989922 1.586051 0.000000 5.256535 1.939723 5.193371 2.741014 3.208242 2.880090 1.909110 3.535434 3.201047 2.905705 3.266683 4.443873 3.760113 2.805568 3.357356 3.094104 4.026982 3.290082 3.903337 0.000000 5.212537 2.216832 4.887805 3.215689 3.731567 3.188524 2.284257 4.000509 3.631195 3.066283 3.466883 4.154435 3.626379 1.828161 2.429627 2.210083 3.761291 3.227085 3.442802 0.979984 0.000000 4.626749 2.132423 5.196659 1.768528 2.332045 2.933857 2.086508 2.567952 2.954989 3.008113 3.063835 4.347660 3.728548 3.237255 3.967189 3.424163 3.327904 2.482719 3.403406 0.981069 1.569437 0.000000 5.756050 4.153392 7.286808 4.115104 4.956175 6.614812 5.944177 3.981862 6.523515 4.039359 3.477976 6.389319 6.411401 4.163586 5.022011 3.543721 2.752111 3.050151 3.110217 4.709663 4.336066 4.215145 0.000000 6.154994 5.097966 7.864678 4.885482 5.675032 7.440567 6.819281 4.657787 7.311325 4.920801 4.316297 6.986537 7.108710 4.940579 5.766655 4.312011 3.223704 3.704401 3.604586 5.659664 5.261384 5.140699 0.965119 0.000000 4.772723 4.201928 6.439500 3.496329 4.239662 5.902234 5.323640 3.458372 5.758473 4.309756 3.785303 5.529444 5.592617 3.935016 4.859486 3.533908 1.770200 2.175311 2.200707 4.350936 3.991472 3.763177 0.986736 1.561993 0.000000 3.719605 5.296960 3.435021 4.542723 4.780028 4.395975 4.164759 5.193162 4.643610 5.885504 5.906171 2.777812 3.222465 2.759263 3.372669 3.272589 2.720228 3.130931 1.730731 4.214389 3.488292 4.095297 4.256404 4.736047 3.548366 0.000000 3.228878 5.522371 2.468227 4.464049 4.513055 3.699474 3.650910 5.218267 3.967518 6.229423 6.290183 1.805470 2.325968 3.146273 3.679238 3.840954 3.052158 3.272894 2.142345 4.135442 3.529859 4.036815 4.993788 5.529066 4.209730 0.979408 0.000000 4.400090 4.589601 3.831377 4.456999 4.819712 4.258378 3.847355 5.148675 4.640836 5.168716 5.309439 3.182008 3.379764 1.785656 2.409425 2.363871 3.029812 3.252409 2.122422 3.603545 2.758433 3.659281 4.072954 4.676982 3.515898 0.980602 1.553200 0.000000 7.137068 3.046106 7.411235 5.052481 5.930306 6.457011 5.591402 5.296385 6.744983 2.820066 2.984690 6.648203 6.483701 2.716273 3.196480 1.735960 4.453554 4.439834 4.291316 3.958761 3.352962 4.080677 2.804244 3.491680 3.273015 4.529486 5.231740 3.785795 0.000000 7.202189 2.190397 7.553834 4.643585 5.548839 6.171288 5.248703 4.865279 6.430693 1.851577 2.124132 6.762747 6.461446 2.956473 3.449837 2.094739 4.605341 4.384198 4.562763 3.454040 3.051959 3.597501 3.089564 3.892135 3.522230 4.960913 5.539085 4.194643 0.981106 0.000000 6.613902 3.316085 7.297463 4.660814 5.551566 6.466842 5.655584 4.794367 6.630471 3.114483 2.973051 6.478112 6.389444 3.050625 3.722392 2.165444 3.764397 3.859961 3.727377 4.125721 3.569815 4.017370 1.836966 2.520157 2.384444 4.250744 5.009649 3.676661 0.978410 1.540570 0.000000 4.285147 6.281659 7.311811 3.913261 4.205184 6.833620 6.565915 3.389121 6.267223 6.457090 5.691355 6.417400 6.543455 6.604439 7.564131 6.415009 2.785056 3.060818 3.707577 6.169634 6.166677 5.268488 3.619562 3.558610 3.041473 5.390713 5.703726 5.776512 6.231681 6.279307 5.340395 0.000000 4.024250 6.984126 7.300912 4.270426 4.349087 6.970749 6.832466 3.782706 6.318224 7.236205 6.492341 6.454445 6.621929 7.227399 8.179979 7.136840 3.270966 3.518283 4.138045 6.682524 6.725154 5.758751 4.538275 4.477677 3.881694 5.762905 5.952774 6.257772 7.093061 7.132364 6.222039 0.965101 0.000000 3.586504 5.750469 6.417936 3.421066 3.731319 6.076464 5.807823 3.122697 5.586619 6.016144 5.350901 5.518297 5.675987 5.734369 6.687221 5.614957 1.833695 2.242623 2.735851 5.466600 5.379320 4.610085 3.161918 3.241891 2.394778 4.416299 4.731937 4.820654 5.617682 5.718992 4.760815 0.977401 1.542041 0.000000 6.816465 3.239455 8.536597 3.676627 4.611068 6.792015 6.010640 3.187782 6.572082 2.828009 1.860158 7.592133 7.274067 5.354572 6.157110 4.736352 4.251975 3.879339 4.876301 4.495191 4.650509 3.930546 2.749383 3.331720 3.144488 6.185402 6.655241 5.833017 3.745855 3.244333 3.239435 4.382222 5.236650 4.301380 0.000000 6.403004 3.420646 8.096301 3.704188 4.646547 6.702806 5.943704 3.320441 6.524342 3.094274 2.245710 7.155881 6.950516 4.856240 5.693034 4.203372 3.619593 3.443843 4.196326 4.477614 4.438591 3.916581 1.772986 2.366517 2.270673 5.486917 6.051022 5.178117 3.202183 2.941467 2.512322 3.933369 4.850545 3.745830 0.985000 0.000000 7.712383 3.924960 9.473620 4.619687 5.537973 7.741684 6.944020 4.068127 7.527886 3.323638 2.406025 8.530635 8.228075 6.088586 6.844682 5.378856 5.086374 4.793196 5.713586 5.365501 5.498976 4.858571 3.232897 3.623035 3.810122 7.002314 7.529344 6.634831 4.147961 3.675553 3.672238 4.927387 5.799748 4.970055 0.965489 1.554316 0.000000 2.749334 5.732822 4.455869 2.760550 1.805923 2.823155 3.195799 3.310180 1.862349 6.536523 6.322603 3.784333 3.299096 6.092612 6.801734 6.563533 4.152417 3.461870 4.401096 4.320989 4.787111 3.676159 6.465185 7.117548 5.627016 5.234593 4.663409 5.470715 7.407976 7.106832 7.062545 5.201735 5.039498 4.714233 6.407197 6.386961 7.332070 0.000000 3.294658 6.506558 5.145481 3.464993 2.487373 3.585083 4.030333 3.837445 2.614294 7.282711 7.025017 4.566468 4.112038 7.052016 7.756658 7.508742 4.942729 4.276487 5.265925 5.173167 5.703445 4.519222 7.235734 7.848382 6.405413 6.146055 5.557942 6.421377 8.296989 7.961657 7.927196 5.601934 5.310689 5.247345 7.011210 7.060528 7.901396 0.964595 0.000000 1.784915 6.063118 4.004928 2.998996 2.166808 3.152821 3.549465 3.516422 2.315166 6.841251 6.586182 3.310147 3.076371 5.982847 6.723194 6.464859 3.657825 3.163977 3.863779 4.641374 4.926623 3.969661 6.198231 6.766278 5.288346 4.697531 4.127052 5.091230 7.344524 7.169367 6.922203 4.742061 4.510155 4.192480 6.527738 6.366735 7.453436 0.985633 1.567042 0.000000 5.391732 4.781570 7.982206 2.758735 3.257699 6.293635 5.833905 1.787011 5.697971 4.873511 4.022666 7.034474 6.749330 6.539516 7.461620 6.273132 3.806400 3.305400 4.732070 5.097006 5.481959 4.173663 4.015894 4.419032 3.741666 6.382563 6.576614 6.393787 5.886740 5.490060 5.223834 2.829724 3.307597 3.082493 2.793416 3.047891 3.377710 4.778888 5.103720 4.876453 0.000000 4.923882 5.240801 7.724072 2.992339 3.432470 6.430445 6.033357 2.136621 5.828426 5.358529 4.515266 6.778859 6.629355 6.502643 7.455469 6.250891 3.294001 3.015581 4.272563 5.406156 5.651134 4.462746 3.684484 3.942361 3.303998 5.986607 6.226567 6.120890 5.911879 5.672265 5.142009 1.856599 2.380642 2.219623 3.171777 3.129297 3.748415 4.813256 5.167403 4.711148 0.979380 0.000000 0.972450 6.029524 3.942478 3.308087 3.050262 4.220511 4.329516 3.685553 3.742652 6.661938 6.318346 3.120915 3.407629 5.218204 6.044899 5.573496 2.070105 2.215644 2.211998 4.874635 4.771534 4.180543 4.808798 5.186788 3.824128 3.261168 3.009417 3.910734 6.350118 6.445211 5.761922 3.470977 3.361014 2.688822 5.984709 5.512690 6.859328 3.051023 3.700842 2.200549 4.709906 4.179093 0.000000 5.889950 4.194139 8.206667 2.942919 3.665186 6.468388 5.879465 2.084030 5.998475 4.134171 3.220888 7.246079 6.945935 6.129578 7.028559 5.739720 3.853135 3.384854 4.715123 4.839825 5.164479 4.001193 3.435098 3.887930 3.373618 6.298553 6.600716 6.187122 5.149117 4.719316 4.510638 3.215993 3.892420 3.365265 1.829497 2.184429 2.406438 5.349505 5.785654 5.460151 0.979330 1.553503 5.129621 0.000000 0.979724 6.458062 2.520641 4.015691 3.570798 3.477701 3.866455 4.651459 3.152150 7.228384 7.072546 1.835606 2.273734 5.209374 5.873115 5.807870 3.209350 3.213499 2.924758 4.930172 4.795310 4.460130 5.912500 6.382326 4.946483 3.178073 2.502827 3.841516 6.932012 7.028132 6.516612 5.006651 4.864372 4.204578 7.081274 6.642333 8.003696 2.952630 3.623753 2.114948 5.969285 5.569824 1.537605 6.362678 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0849,1.5542,1.0149;-1.8948,-1.6611,-1.9244;4.4998,-1.635,.9152;.1709,.9855,-1.3627;1.0629,1.3094,-1.6034;2.8754,-1.2676,-1.8513;1.9265,-1.5044,-1.8603;-.4373,1.7589,-1.3784;2.8898,-.2955,-1.9502;-2.867,-1.6171,-1.8463;-3.0607,-.6925,-1.5903;3.6644,-1.1753,.7685;3.4334,-1.3052,-.1831;-.2622,-3.093,.6972;-.164,-4.0529,.6776;-1.227,-2.9148,.8281;.1942,.8163,1.3832;.2294,.769,.3999;.6092,-.0148,1.7254;.0346,-1.7267,-1.7352;-.0162,-2.1869,-.8715;.0018,-.7662,-1.538;-2.4868,.2809,1.699;-2.8363,.7292,2.479;-1.5274,.5077,1.6558;1.3439,-1.4865,2.2635;2.1953,-1.4539,1.7803;.7964,-2.1286,1.7639;-2.8748,-2.3702,.8713;-2.9662,-2.1925,-.0892;-2.7876,-1.4783,1.264;-.7257,3.4397,1.5504;-.0003,4.0755,1.5798;-.3001,2.564,1.6356;-3.4601,.9371,-.7872;-3.2045,.7302,.1413;-4.4075,1.121,-.762;2.8483,1.5526,-1.7242;3.2764,2.2786,-2.1934;3.0243,1.6881,-.7639;-1.6489,3.0415,-1.0947;-1.3804,3.2529,-.1768;2.1408,1.5067,1.2433;-2.3839,2.401,-1.0019;3.3776,.6193,1.0266; 0.3261621 0.2528860 0.2090284 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= 855 RedAO= T EigKep= 5.56D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24092602138 -1147.26989305311 -0.028967031738 -1147.27001376436 -0.000120711250 -1147.27003631549 -0.000022551124 -1147.27004788802 -0.000011572535 -1147.27004797746 -0.000000089441 -1147.27004800444 -0.000000026975 -1147.27004800491 -0.000000000473 -1147.27004800 8 1.143200198158e+03 -5.646986787069e+03 1.888381537744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT3948.800S Thu Jul 18 16:49:43 2024 -19.13148 -19.13006 -19.12982 -19.12889 -19.12801 -19.12567 -19.12069 -19.11966 -19.11839 -19.11775 -19.11582 -19.11486 -19.11463 -19.11291 -19.11211 -1.03049 -1.02577 -1.02110 -1.01804 -1.01762 -1.01494 -1.01004 -1.00841 -1.00503 -1.00231 -1.00107 -0.99608 -0.99271 -0.98900 -0.98654 -0.54752 -0.54491 -0.54100 -0.54020 -0.53888 -0.53457 -0.53163 -0.52766 -0.52677 -0.52529 -0.52298 -0.52288 -0.52130 -0.52031 -0.51997 -0.43986 -0.43772 -0.43242 -0.42604 -0.41307 -0.41036 -0.40967 -0.40216 -0.39941 -0.39197 -0.38751 -0.38260 -0.37930 -0.37788 -0.36797 -0.33257 -0.33037 -0.32992 -0.32858 -0.32638 -0.32567 -0.32453 -0.32273 -0.32126 -0.31996 -0.31892 -0.31764 -0.31527 -0.31372 -0.31291 -0.00308 0.02408 0.03042 0.04225 0.05394 0.05980 0.07125 0.07594 0.07864 0.08944 0.10046 0.10401 0.10829 0.11393 0.11539 0.11812 0.12458 0.13043 0.13411 0.14261 0.14386 0.14904 0.15445 0.15656 0.16286 0.16496 0.16851 0.17249 0.17417 0.18059 0.18361 0.18717 0.19095 0.19784 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0.88890 0.89433 0.90268 0.90584 0.90980 0.91368 0.91638 0.92049 0.92483 0.93473 0.93550 0.94070 0.94718 0.95039 0.95157 0.96259 0.96338 0.97121 0.97427 0.97988 0.98864 0.99074 0.99458 1.00006 1.00080 1.01055 1.01367 1.01559 1.01867 1.02632 1.02867 1.03397 1.03649 1.04085 1.04550 1.04876 1.05292 1.05659 1.06195 1.06702 1.06990 1.07321 1.07541 1.08384 1.08982 1.09414 1.09713 1.10239 1.10466 1.11564 1.11975 1.12942 1.13431 1.14235 1.14471 1.14950 1.15104 1.15975 1.16135 1.16419 1.17336 1.17608 1.17916 1.18898 1.19375 1.19958 1.20597 1.21180 1.21468 1.21551 1.22818 1.23457 1.24419 1.24912 1.25613 1.26114 1.26766 1.27805 1.28087 1.28321 1.29720 1.30419 1.31538 1.31622 1.32025 1.32707 1.33247 1.34141 1.34947 1.35556 1.35625 1.36208 1.36988 1.37666 1.38358 1.39158 1.39571 1.39789 1.40331 1.41317 1.41530 1.43568 1.44014 1.44574 1.46009 1.46819 1.46915 1.48034 1.48762 1.49271 1.49839 1.50038 1.51105 1.51933 1.52904 1.53570 1.54034 1.55424 1.55673 1.55924 1.57019 1.57639 1.58409 1.59659 1.60212 1.60414 1.61667 1.62408 1.62804 1.64350 1.66649 1.67272 1.68112 1.68847 1.69656 1.70513 1.73067 1.73410 1.75484 1.76768 1.77323 1.79805 1.80553 1.81085 1.82980 1.83257 1.85384 1.86741 1.87455 1.89719 1.92528 1.93534 1.94651 1.95725 1.98503 2.01152 2.02802 2.03882 2.06258 2.07188 2.08680 2.09304 2.11441 2.13061 2.13600 2.15136 2.15372 2.16989 2.18441 2.19713 2.22388 2.23505 2.24979 2.25923 2.26685 2.28262 2.29476 2.30588 2.32981 2.33845 2.34410 2.36195 2.37029 2.37631 2.43065 2.46479 2.71354 2.72794 2.73090 2.73973 2.74445 2.75710 2.76013 2.76454 2.77690 2.78532 2.80288 2.80593 2.81822 2.82597 2.83429 2.84890 2.86174 2.86906 2.87839 2.90682 2.92918 2.93976 2.95886 2.97482 2.98807 3.02272 3.04488 3.05526 3.09808 3.10905 3.12869 3.13366 3.14523 3.15616 3.17981 3.19176 3.19890 3.20113 3.21111 3.22592 3.23220 3.23379 3.23503 3.25150 3.25923 3.26635 3.27862 3.29143 3.29428 3.30420 3.31839 3.32345 3.33156 3.33788 3.34045 3.34910 3.35177 3.35647 3.37504 3.37681 3.38362 3.38656 3.40034 3.40717 3.41258 3.42003 3.42240 3.42703 3.43475 3.44098 3.44686 3.45317 3.45705 3.46444 3.46759 3.47707 3.48048 3.48536 3.49562 3.49799 3.50429 3.50751 3.51253 3.52262 3.52749 3.53132 3.53468 3.54267 3.55430 3.56110 3.56856 3.57440 3.57624 3.57892 3.59357 3.59991 3.60217 3.62023 3.62189 3.63614 3.64634 3.65204 3.68603 3.75888 3.78742 3.82054 3.82667 3.83099 3.83569 3.84707 3.89066 3.91211 3.92171 3.93069 3.94943 3.95768 3.96914 3.98117 4.00441 4.02487 4.04139 4.04322 4.05350 4.05944 4.07182 4.08011 4.12558 4.13534 4.14089 4.14745 4.15839 4.16905 4.17826 4.18512 4.19179 4.19420 4.20312 4.20799 4.21773 4.21871 4.22866 4.23791 4.24848 4.25125 4.25443 4.26511 4.27087 4.28336 4.29966 4.33362 4.34523 4.34775 4.35498 4.36022 4.36367 4.37004 4.37324 4.38889 4.40333 4.41297 4.41831 4.42632 4.45316 4.49276 4.52195 4.64156 4.64619 4.64770 4.65312 4.66030 4.66509 4.71838 4.72796 4.74432 4.75750 4.76301 4.76728 4.79420 4.81437 4.84360 4.85342 4.86035 4.87030 4.87543 4.88809 4.89109 4.89548 4.90421 4.91647 4.92345 4.93442 4.95232 4.99092 5.00888 5.01124 5.02489 5.04145 5.04386 5.04799 5.04927 5.06124 5.06888 5.08034 5.11532 5.12752 5.15639 5.16551 5.17975 5.18591 5.18720 5.18789 5.19899 5.20472 5.21031 5.21294 5.22416 5.22601 5.24451 5.24886 5.25743 5.27185 5.27387 5.27758 5.28780 5.28945 5.29603 5.29796 5.30419 5.30630 5.31608 5.32757 5.33174 5.33756 5.34460 5.34697 5.35539 5.36057 5.36512 5.37143 5.38280 5.38570 5.39973 5.40114 5.40413 5.41158 5.41988 5.42190 5.42406 5.43200 5.43693 5.44073 5.44397 5.45021 5.45283 5.45970 5.46243 5.46828 5.47479 5.48889 5.49856 5.50563 5.52147 5.52666 5.53672 5.55624 5.56179 5.56781 5.58060 5.58198 5.58606 5.58918 5.59180 5.59389 5.59894 5.60587 5.60797 5.61181 5.61768 5.62119 5.62322 5.63169 5.63849 5.64587 5.64882 5.66116 5.67693 5.68426 5.70249 5.71196 5.71623 5.72654 5.73980 5.74633 5.74924 5.75539 5.76748 5.77648 5.79400 5.80644 5.81806 5.82865 5.83308 5.84434 5.85667 5.86544 5.87195 5.89603 5.92682 5.93411 5.94102 5.94845 5.97237 6.00501 6.02623 6.07635 6.95013 6.95406 6.95873 6.96328 6.96983 6.97680 6.98165 6.99722 7.00033 7.01147 7.01241 7.01911 7.02312 7.03023 7.03359 7.04018 7.04635 7.05041 7.06210 7.07278 7.07712 7.08012 7.08360 7.09353 7.11333 7.13209 7.13532 7.15204 7.16557 7.20273 14.36249 14.36543 14.36873 14.37194 14.37756 14.38007 14.38214 14.38390 14.38425 14.39024 14.39034 14.39203 14.39711 14.39864 14.40109 14.40289 14.40506 14.41247 14.41421 14.41818 14.42455 14.42999 14.43110 14.43633 14.43905 14.44627 14.44965 14.45550 14.45852 14.46077 14.46199 14.46756 14.47363 14.47578 14.47863 14.48814 14.49441 14.49841 14.50507 14.51213 14.51653 14.52356 14.52870 14.58381 14.60745 14.67217 14.67399 14.68118 14.68283 14.68579 14.69521 14.70081 14.70650 14.70864 14.71390 14.72381 14.72985 14.74542 14.83292 14.83471 15.05363 15.05902 15.06206 15.06629 15.07047 15.07255 15.07509 15.07935 15.08160 15.08291 15.08411 15.08553 15.09013 15.09732 15.10822 50.01516 50.02474 50.03043 50.03751 50.04146 50.05079 50.06065 50.06343 50.07342 50.07935 50.08430 50.09516 50.10291 50.12244 50.15670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.782871 0.407799 0.317026 -0.937370 0.427119 -0.808775 0.412948 0.472707 0.384326 -0.835682 0.417110 -0.765080 0.463896 -0.796213 0.304334 0.482864 -1.004308 0.565487 0.516642 -0.957914 0.479250 0.493047 -0.779812 0.305761 0.483922 -0.910241 0.440326 0.443845 -0.840722 0.413242 0.413329 -0.734382 0.292221 0.417821 -0.758179 0.479585 0.298152 -0.745689 0.322218 0.437353 -0.876379 0.428821 0.361769 0.440896 0.409802 -0.00000 2.5506 2.9114 3.6021 5.2875 -90.7866 -103.6044 -123.5985 -7.9592 -12.5066 -6.1013 15.2099 2.3921 -17.6020 -7.9592 -12.5066 -6.1013 12.7966 -45.8299 17.6840 83.7589 54.1690 23.8811 -3.4759 46.1025 23.3156 -38.3697 -2711.2309 -2056.1165 -1519.9704 -419.5398 -19.6046 102.2801 3.6846 -145.9126 -40.0805 -1051.5304 -848.0334 -723.9042 -163.2380 -45.2988 38.6214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.270048 RMSD=7.762e-09 Dipole=1.0621311,-1.6916578,-0.5810291 Quadrupole=5.9568864,-10.6742295,4.7173431,7.1469963,-3.4161766,-12.0255254 PG=C01 [X(H30O15)] 0 2.980271666 -1.3403629933 -1.501225752 0 -1.9057873655 2.299284999 1.0782880322 0 2.1482881006 0.5152736207 -4.3380245668 0 1.089432822 0.682146426 1.1068153813 0 2.0195149711 0.8139347826 0.8310412162 0 1.895013277 2.5248381249 -1.823186951 0 1.0419593445 2.5560476531 -1.345807402 0 1.1028236686 0.2390126193 1.9853401253 0 2.5181697109 2.1153659873 -1.19162725 0 -2.6305414581 2.1106319461 1.7045769098 0 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