Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF238 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1454,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.017;-.5808,1.5274,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520723/Gau-2784939.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520723/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF238/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 14H2O CONF238 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 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 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 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 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 (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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.6778 1.8018 0.9814 0.989 0.9627 0.9833 1.7527 0.9899 0.9794 1.7658 1.692 0.9762 0.9765 1.7269 1.8215 1.7981 1.8789 0.9865 1.869 1.8605 1.7468 0.9811 1.7291 0.9954 0.962 1.7551 1.6424 0.9862 0.9749 0.9632 0.9641 0.9615 0.9771 0.9755 0.9751 1.7052 1.8477 0.9626 0.9861 0.9881 0.9621 1.6951 0.9859 0.9619 1.8329 0.9662 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 25 25 40 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 9 9 24 27 27 28 3 3 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 24 25 25 28 33 33 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 96.9632 104.3108 106.7383 102.0377 136.1561 106.8886 106.0501 106.2311 114.9876 97.5503 126.7404 101.8063 103.4248 103.6857 115.1252 105.0847 113.4571 112.8851 94.586 96.4842 127.2671 104.3273 105.4732 102.9255 112.1511 119.4466 90.9892 106.464 108.9223 118.198 98.3495 106.9536 103.3041 101.1096 97.5527 103.6917 109.5828 94.2905 104.5882 103.175 105.7182 106.4723 106.0279 101.5224 104.7246 104.6364 104.3879 105.5093 103.1613 125.6613 96.6534 106.301 97.9943 122.5622 100.7398 97.7158 103.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 1 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 1 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 42 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 42 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 32 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 32 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 2 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 2 -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 -2 172.5911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4034 178.276 169.2174 170.6694 173.3273 183.489 174.7919 174.0367 176.5077 168.7759 176.8194 174.4467 177.7558 179.4259 168.1146 184.9205 173.0564 176.3606 179.2284 181.2818 188.3111 184.9234 170.5437 180.2429 178.4617 176.9048 177.381 193.0021 185.7802 168.5743 167.367 182.5755 180.1191 182.2449 169.7557 168.4863 183.6506 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 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 5 40 40 42 42 5 5 25 25 40 40 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 13 13 18 18 7 7 16 16 40 40 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 29 29 29 29 17 17 17 17 17 17 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 9 24 9 24 9 24 33 34 33 34 33 34 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 24 25 24 25 3 30 3 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 30 31 30 31 18 19 18 19 18 19 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 39 -0.5891 102.1887 -146.3722 -104.8595 -2.0816 109.3575 142.307 -114.9151 -3.476 72.7933 -39.7236 -164.0657 -25.6124 -138.1293 97.5286 -173.6349 73.8482 -50.4939 -74.5625 34.755 30.8172 140.1347 160.7737 -89.9088 28.7418 138.3783 146.2616 -104.1019 -81.1983 28.4382 -80.882 29.339 28.0966 138.3176 157.8564 -91.9226 131.7966 27.1221 24.757 -79.9175 -82.4579 172.8675 -12.8746 123.0777 -109.9342 -153.5524 -17.6001 109.3881 99.049 -124.9987 1.9895 129.1431 -102.8114 19.4054 10.5032 138.5487 -99.2345 -130.4803 -24.2533 -21.545 84.682 30.5042 -78.9013 -81.5244 169.07 -129.4726 130.0935 123.4895 23.0556 25.2049 -75.229 -125.355 125.3561 -17.2329 -126.5219 80.4865 -28.8024 -126.0001 128.7978 -9.8653 -115.0674 117.8739 12.6718 59.0556 167.6362 -49.458 59.1226 158.7309 50.1578 52.4764 -56.0966 -36.1207 -142.1512 -169.2047 84.7648 61.0951 -44.9354 -51.673 58.8311 -160.851 -50.3469 -80.0557 156.9969 18.6435 27.9091 -95.0383 126.6083 -16.7479 -117.7853 86.856 -14.1813 -158.0726 100.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1286.1712938711 42 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= 476 RedAO= T EigKep= 1.38D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 126 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00152 0.00207 0.00226 0.00281 0.00296 0.00307 0.00385 0.00415 0.00445 0.00465 0.00497 0.00564 0.00580 0.00685 0.00782 0.00835 0.00883 0.00911 0.00947 0.00991 0.01074 0.01167 0.01211 0.01279 0.01398 0.01472 0.01665 0.01807 0.01853 0.02004 0.02377 0.02450 0.02621 0.02651 0.02968 0.03121 0.03311 0.03365 0.03416 0.03536 0.03666 0.03686 0.03851 0.03951 0.04126 0.04251 0.04402 0.04451 0.04585 0.04690 0.04778 0.04922 0.04985 0.05084 0.05166 0.05299 0.05412 0.05514 0.05643 0.05772 0.05861 0.05881 0.05971 0.06042 0.06161 0.06326 0.06583 0.06626 0.06713 0.06782 0.06830 0.06996 0.07074 0.07178 0.07305 0.07479 0.07557 0.07666 0.07738 0.07966 0.08179 0.08532 0.08719 0.08811 0.09332 0.09777 0.10125 0.11097 0.14698 0.29385 0.38962 0.40601 0.42238 0.43194 0.44999 0.45442 0.46851 0.47417 0.48015 0.48447 0.48584 0.48729 0.49105 0.50031 0.50532 0.51078 0.51421 0.52349 0.53065 0.53759 0.54487 0.54704 0.54948 0.55045 0.55093 0.56148 0.57225 0.60131 0.66652 -6.71234770e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 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3.08616 3.11813 2.90870 3.18607 3.00530 3.09301 3.24061 3.16791 3.25857 3.29151 3.21054 3.13786 3.14197 3.05891 3.10355 3.38036 3.29058 2.95242 2.98422 2.97312 3.06959 3.15207 2.99067 2.96701 3.23772 0.07781 1.83416 -2.67348 -1.74047 0.01589 1.79143 2.58831 -1.93852 -0.16298 1.25416 -0.69327 -2.88103 -0.19145 -2.13887 1.95655 -3.10850 1.22726 -0.96050 -1.66657 -0.03230 0.17477 1.80904 2.90703 -1.74188 0.66917 2.65167 2.17764 -2.12304 -1.27503 0.70747 -1.50319 0.48033 0.38010 2.36361 2.68591 -1.61376 1.60631 -2.56265 -0.21698 1.89725 -1.86833 0.24590 -0.18854 2.15125 -1.81703 -2.88357 -0.54378 1.77113 1.66478 -2.27862 0.03629 2.12847 -1.92523 0.22721 0.30454 2.53402 -1.59672 -1.96659 -0.13903 -0.03186 1.79570 0.18642 -2.21815 -1.68700 2.19162 -2.21355 2.28208 2.19496 0.40741 0.53622 -1.25133 -2.15341 2.18575 -0.24492 -2.18895 1.39664 -0.54739 -2.23845 2.20521 -0.15471 -1.99423 1.94111 0.10158 1.06242 3.04547 -0.85456 1.12850 -2.82552 1.28006 1.59556 -0.58204 -0.65954 -2.54049 -2.98724 1.41499 0.97388 -0.90706 -1.06446 1.00645 -3.02352 -0.95261 -1.52463 2.62023 0.23724 0.48689 -1.65144 2.24876 -0.16999 -1.96694 1.65159 -0.14536 -2.55428 1.93195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.000905 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.297880e-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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.7572 1.868 0.9808 0.9845 0.9653 0.9784 1.844 0.986 0.9787 1.7913 1.7439 0.9799 0.9809 1.7419 1.8194 1.8242 1.8533 0.9882 1.8612 1.8512 1.7654 0.9839 1.781 0.9913 0.9649 1.798 1.7116 0.9845 0.9778 0.9823 0.9647 0.9766 0.9761 0.9787 0.9791 1.7489 1.83 0.9648 0.99 0.9878 0.965 1.7632 0.9848 0.9648 1.8391 0.9736 0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 25 25 40 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 9 9 24 27 27 28 3 3 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 24 25 25 28 33 33 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 80.4854 107.108 103.0236 106.145 144.3666 106.5007 105.9822 104.4155 117.2765 96.2694 131.2199 93.9159 103.9961 108.9786 100.3219 105.8854 117.2294 117.117 92.7346 95.259 120.0592 103.523 108.6994 105.0851 111.8139 119.8627 88.4434 106.5548 108.997 120.234 99.4771 111.1042 103.7896 102.8772 126.9298 106.7447 94.8613 93.316 104.6203 103.7854 111.4023 106.6478 125.9286 104.6852 106.5198 105.3525 105.2882 111.3624 104.1942 123.8721 92.5631 106.4718 100.7434 125.4113 101.9898 100.0595 103.6902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 1 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 42 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 32 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 2 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 -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 -2 162.326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0711 178.505 167.4986 171.5354 169.2438 184.7152 173.1025 175.7025 176.0033 167.995 176.9662 175.5591 176.8204 178.6601 166.6608 182.5404 172.1815 177.204 185.669 181.5168 186.7105 188.5906 183.9455 179.7789 180.0362 175.2598 177.8284 193.6889 188.5389 169.1662 170.9834 170.3524 175.8748 180.5956 171.348 169.9962 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 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 5 40 40 42 42 5 5 25 25 40 40 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 13 13 18 18 7 7 16 16 40 40 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 29 29 29 29 17 17 17 17 17 17 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 9 24 9 24 9 24 33 34 33 34 33 34 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 24 25 24 25 3 30 3 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 30 31 30 31 18 19 18 19 18 19 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 4.4574 105.1042 -153.1919 -99.7168 0.93 102.6339 148.2968 -111.0565 -9.3525 71.8616 -39.7297 -165.0683 -10.9748 -122.5661 112.0953 -178.0859 70.3228 -55.0158 -95.4914 -1.8494 10.0253 103.6673 166.5274 -99.8306 38.3414 151.9192 124.7954 -121.6267 -73.0685 40.5093 -86.1237 27.5086 21.7819 135.4142 153.8998 -92.4679 92.0443 -146.7989 -12.4362 108.7205 -107.0293 14.1274 -10.8045 123.2481 -104.1065 -165.2213 -31.1686 101.4768 95.3832 -130.5642 2.0812 121.9491 -110.3013 13.0156 17.4573 145.2069 -91.4761 -112.6819 -7.97 -1.8388 102.873 10.6851 -127.0914 -96.6496 125.5739 -126.8222 130.7502 125.7633 23.3357 30.7317 -71.6959 -123.3647 125.2269 -14.022 -125.4304 80.0373 -31.3712 -128.2616 126.3438 -8.8513 -114.246 111.2009 5.8063 60.8599 174.5015 -48.9684 64.6733 -161.8745 73.3436 91.4405 -33.3413 -37.8059 -145.5844 -171.1768 81.0447 55.7917 -51.9868 -60.9601 57.6856 -173.2225 -54.5767 -87.3709 150.1201 13.5907 27.8989 -94.6102 128.8604 -9.7342 -112.6849 94.6282 -8.3224 -146.338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0445248893 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9239,-.5579,.7368;1.5161,-2.6809,-3.1769;2.3039,1.033,.9706;-.4905,1.4101,-.353;-1.0352,.686,.0455;.3162,-.0242,3.6345;.3002,-.791,3.0305;-.5136,2.1503,.2879;-.5735,.3645,3.531;1.0871,-2.0603,-2.5788;1.5004,-1.1865,-2.7758;2.1455,.7515,.0418;1.1967,.9478,-.1129;.0895,-2.081,1.7619;.8475,-2.1005,1.117;-.0608,-2.9915,2.0336;2.0961,-1.9593,.0594;2.1831,-.977,.0708;1.7385,-2.1425,-.8289;-.3112,3.3033,1.6528;.6382,3.4626,1.622;-.413,2.6685,2.3711;-2.3709,.7423,3.1343;-2.4659,1.6766,2.9281;-2.3483,.2992,2.2637;-1.4732,-1.1792,-3.3754;-.6338,-1.6058,-3.1201;-1.262,-.2284,-3.3302;2.3817,1.4461,2.6721;3.1561,.9928,3.0206;1.6137,.9433,3.0322;-3.1802,-1.6755,-1.3522;-2.5586,-1.4946,-2.0987;-3.1332,-2.6276,-1.2221;-.5092,1.4296,-3.0169;-.5808,1.5275,-2.0385;-.8092,2.2621,-3.3942;2.1024,.4393,-2.9889;2.3679,.653,-2.0848;-1.2467,-1.1987,1.0432;1.2398,.8863,-3.0915;-2.4214,-.9949,.0021; 0.000000 5.626498 0.000000 4.523274 5.622722 0.000000 2.667466 5.360684 3.114911 0.000000 1.677794 5.313067 3.482172 0.989861 0.000000 3.701329 7.408965 3.487821 4.313700 3.900175 0.000000 3.203466 6.601680 3.403674 4.113154 3.588150 0.976220 0.000000 3.086301 6.282147 3.106873 0.979432 1.573279 4.076358 4.103097 0.000000 3.237614 7.657478 3.909217 4.023097 3.530570 0.976468 1.532685 3.702707 0.000000 4.724038 0.962724 4.862829 4.414397 4.351245 6.583689 5.804720 5.339487 6.779909 0.000000 4.945594 1.547375 4.427987 4.071323 4.230228 6.621554 5.942235 4.957495 6.817791 0.986509 0.000000 4.330979 4.747375 0.983336 2.745501 3.181300 4.105515 3.836239 3.014579 4.440378 3.986739 3.480075 0.000000 3.567537 4.760018 1.551474 1.765757 2.252736 3.970248 3.702446 2.128772 4.092871 3.891236 3.426168 0.981136 0.000000 2.724771 5.175564 3.902095 4.122693 3.444823 2.790784 1.821522 4.521095 3.090316 4.453864 4.835396 3.899819 3.730170 0.000000 3.194486 4.384190 3.458493 4.034249 3.529422 3.306241 2.382448 4.539760 3.731393 3.703721 4.051574 3.312804 3.305555 0.995401 0.000000 3.327971 5.452751 4.787283 5.025392 4.292532 3.392609 2.442614 5.448947 3.710547 4.843446 5.368960 4.779640 4.659069 0.962019 1.568149 0.000000 4.310858 3.366074 3.134803 4.267694 4.099094 4.437825 3.663085 4.873572 4.957777 2.826310 2.998365 2.711288 3.047922 2.634384 1.642447 3.100896 0.000000 4.181694 3.727667 2.205485 3.609103 3.622591 4.134382 3.512834 4.135118 4.622953 3.065108 2.934782 1.729148 2.170611 2.908899 2.034852 3.598051 0.986192 0.000000 4.286640 2.419191 3.693441 4.220872 4.056850 5.141185 4.334772 4.974697 5.535268 1.869000 2.182018 3.049455 3.218134 3.071620 2.140541 3.485966 0.974910 1.538025 0.000000 4.283603 7.904167 3.529707 2.763990 3.155630 3.923454 4.362978 1.798097 3.497567 6.973561 6.561451 3.891309 3.307536 5.400322 5.552588 6.311330 6.002455 5.200524 6.325921 0.000000 4.848998 7.844890 3.016915 3.063879 3.604881 4.038754 4.493450 2.197359 3.835413 6.953471 6.457377 3.481174 3.105752 5.572415 5.589879 6.504867 5.827847 4.950006 6.215665 0.963216 0.000000 3.919666 7.944656 3.466658 3.001726 3.118641 3.062409 3.593230 2.149020 2.584400 7.008108 6.709126 3.955496 3.423726 4.814671 5.089677 5.680964 5.749429 5.031941 6.165582 0.964073 1.515526 0.000000 2.763790 8.164431 5.159392 4.017814 3.365677 2.838672 3.081594 3.678830 1.878942 7.242362 7.323646 5.473621 4.828421 3.988480 4.744363 4.526523 6.058704 5.751474 6.396531 3.604966 4.329139 2.850579 0.000000 3.176287 8.492036 5.195822 3.839072 3.367106 3.336441 3.708191 3.317550 2.380334 7.544148 7.514152 5.518199 4.815883 4.691446 5.340896 5.326919 6.500863 6.067822 6.810070 2.985794 3.811928 2.346973 0.961514 0.000000 1.801770 7.308542 4.883980 3.395981 2.606595 3.013803 2.964917 3.270575 2.181713 6.389006 6.512767 5.033396 4.316907 3.443816 4.157703 4.014261 5.450941 5.193345 5.676947 3.680721 4.397504 3.061112 0.977108 1.533791 0.000000 4.183178 3.351147 6.168276 4.099404 3.920891 7.326281 6.658160 5.042497 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7.087322 2.817979 3.013133 5.117613 4.556898 5.403022 5.038276 5.860365 4.819748 4.793255 4.063123 6.904821 7.110709 7.604896 6.815719 6.771607 5.920432 0.000000 4.387791 2.446996 5.569867 4.243693 4.092586 7.018220 6.277733 5.219561 6.953705 1.851199 2.176865 4.677867 4.279715 4.984889 4.478566 5.413784 4.050209 4.117436 3.216032 6.972263 7.042335 7.714874 6.941332 6.896451 6.068385 0.978668 0.000000 4.237893 3.762042 5.500664 3.498198 3.541426 7.110346 6.524746 4.445751 6.871081 3.087508 2.968648 4.642404 4.017851 5.560924 5.184653 6.152514 4.882921 4.657787 4.213884 6.266689 6.512128 6.897086 6.510096 6.337009 5.678052 0.979127 1.540504 0.000000 4.930689 7.414783 1.844027 3.909093 4.112423 2.722003 3.170600 3.431157 3.004497 6.606035 6.218076 2.789139 2.989926 4.457633 4.377178 5.301515 4.527820 3.762808 5.267671 2.765029 1.810509 3.325337 4.036559 3.502286 4.292430 7.403128 7.096326 6.936127 0.000000 5.847042 8.115179 2.533638 4.849815 5.076031 3.214617 3.768922 4.331165 3.612572 7.355024 6.947454 3.512051 3.856527 5.155913 5.065234 5.930487 5.142812 4.418322 5.942823 3.437477 2.460160 3.817256 4.754408 4.232954 5.117526 8.315490 7.968707 7.847008 0.964838 0.000000 4.416036 7.386294 2.303534 3.986519 3.946408 1.741868 2.259320 3.579532 2.146730 6.562579 6.317839 3.133946 3.232252 3.736688 3.819538 4.527355 4.309663 3.699160 5.102988 3.012040 2.195241 3.722047 3.489515 3.173817 3.742631 7.320354 7.012622 6.959613 0.990045 1.566633 0.000000 2.744194 5.382446 6.487608 4.187209 3.486696 6.360006 5.704824 4.955403 5.948867 4.667373 5.073510 5.921415 5.172123 4.594943 4.758930 4.893510 5.461220 5.524552 5.037718 6.516558 6.868857 7.302696 5.369839 5.669301 4.399847 2.734980 3.236643 3.137300 7.355153 8.302841 6.972593 0.000000 3.127067 4.557896 6.183676 3.985351 3.452845 6.585288 5.900111 4.864971 6.258753 3.865331 4.237289 5.502635 4.800324 4.712858 4.669308 5.079355 5.060616 5.104110 4.508231 6.559403 6.858324 7.329547 5.807525 5.973623 4.847890 1.748884 2.294677 2.235718 7.271036 8.218425 6.990616 0.987805 0.000000 3.248159 5.439569 7.054330 5.010666 4.254952 6.689344 5.955181 5.778852 6.350494 4.828712 5.395735 6.491254 5.825178 4.653011 4.846589 4.761131 5.626912 5.851282 5.177918 7.287115 7.577312 8.111566 5.924163 6.328305 4.954371 3.168996 3.529052 3.778931 7.915386 8.840849 7.455632 0.964959 1.552943 0.000000 4.609447 4.725353 4.720027 2.711637 3.254559 6.908424 6.535417 3.474851 6.628835 3.991280 3.430724 3.933646 3.262305 6.037533 5.645079 6.818818 5.199335 4.637986 4.751275 5.194432 5.476381 5.651420 6.184556 5.747210 5.542372 2.799308 3.087963 1.829974 6.114885 6.978828 6.367342 4.408650 3.709027 5.220968 0.000000 3.873321 5.070662 4.074059 1.743938 2.364201 6.043953 5.738255 2.499708 5.713238 4.223769 3.715803 3.402262 2.583958 5.423908 5.130142 6.259502 4.890425 4.254763 4.604199 4.249336 4.564026 4.754795 5.226909 4.765381 4.626221 3.164974 3.418815 2.280864 5.304765 6.196075 5.522400 4.182065 3.649513 5.043940 0.984762 0.000000 5.272399 5.570204 5.381325 3.239347 3.863868 7.595471 7.298886 3.840279 7.243427 4.891968 4.301246 4.664086 3.979015 6.909955 6.562495 7.706153 6.140629 5.537814 5.708452 5.448360 5.838114 5.763600 6.619709 6.116643 6.035193 3.470391 3.897146 2.499516 6.671017 7.510453 6.989634 4.978369 4.332319 5.834410 0.964775 1.561833 0.000000 5.656272 3.240847 3.806281 3.942467 4.450566 6.809275 6.344087 4.616112 6.928159 2.742393 1.765386 2.867802 2.971662 5.744001 4.973397 6.467237 3.744585 3.206108 3.294990 6.004220 5.808398 6.534206 7.225282 6.784164 6.669216 3.867279 3.357480 3.353881 5.622233 6.295956 5.986013 5.918409 5.114453 6.463879 2.803545 3.095507 3.498470 0.000000 5.277616 3.676852 2.852404 3.509856 4.033379 5.990554 5.587138 4.067918 6.158806 3.059009 2.185993 1.936129 2.209402 5.183325 4.426109 5.962965 3.229509 2.515395 3.025797 5.291945 4.992791 5.846069 6.588544 6.121027 6.113969 4.317363 3.796501 3.798198 4.679086 5.331962 5.069505 5.991664 5.297224 6.552421 3.111084 3.096339 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3.703606 5.793556 6.725964 5.327775 1.763173 2.236741 2.297704 4.408385 3.829176 5.063666 5.653674 5.438323 1.574689 5.202634 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5204,2.1935,-.1127;4.0649,-1.1376,-1.9419;-1.2308,-2.3007,-.1211;-.2337,.0791,1.6108;-.3343,.8515,1.0063;-3.3511,.2623,-1.5057;-2.4977,.4675,-1.9414;-1.1228,-.0885,1.984;-3.3809,.8763,-.7414;3.2897,-.8233,-1.4601;3.1013,-1.5091,-.774;-.2681,-2.1406,-.051;-.2088,-1.3411,.5194;-.8536,.9393,-2.5616;-.2406,.1617,-2.6087;-.7729,1.4044,-3.4031;.7002,-1.2629,-2.4856;.3417,-1.6214,-1.6417;1.6311,-1.0527,-2.2728;-2.8818,-.5091,2.222;-3.0477,-1.1667,1.5114;-3.2915,-.8564,3.0233;-3.1808,1.9054,.7869;-3.1229,1.1423,1.3936;-2.2528,2.1291,.5832;3.5899,1.1759,.5031;3.5483,.5569,-.2538;3.1946,.6686,1.2414;-3.0551,-2.0356,-.0769;-3.728,-2.6918,-.2952;-3.211,-1.2627,-.6756;1.9557,3.3431,.1666;2.5634,2.5683,.2458;2.2467,3.8164,-.6224;2.3095,-.447,2.3906;1.3585,-.2337,2.2498;2.4492,-.4565,3.3452;2.5112,-2.5378,.5338;1.5697,-2.6345,.3059;-.5744,1.8118,-1.0145;2.5063,-1.8922,1.2703;.3485,2.6526,-.0549; 0.3895696 0.2502864 0.2345808 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 1.16376851e-01 -3.28140048e-01 -2.27250559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 -0.001729690 0.000214028 0.001028201 0.000953204 -0.002404164 -0.001594441 -0.000196125 0.000397423 0.000561911 0.000295105 0.000403457 -0.000788267 -0.000689101 -0.000002779 0.000257901 0.000769755 0.001620747 0.001815372 -0.000220220 -0.003050748 -0.002212481 -0.000212630 0.000297073 0.000289556 -0.002160968 0.000752009 0.000125552 -0.001908744 -0.000495422 0.001721766 0.000638943 0.001263372 -0.000336170 0.003132488 -0.000495390 -0.002693440 -0.002032218 0.001061427 -0.000973358 -0.000875980 0.001857345 0.001205086 0.000205065 -0.000630350 0.000115603 -0.000537766 -0.002632192 0.001044041 0.001999624 -0.001575819 0.000695801 0.000550122 0.002061324 -0.000279985 -0.000633421 -0.000872841 -0.003131710 -0.002128611 0.000957959 -0.001091509 0.003581539 0.001243437 -0.000166078 -0.001106737 -0.001981353 0.002781926 0.000962712 -0.000938938 0.003223592 -0.000746537 0.003797643 -0.000093721 0.000217902 -0.001776312 -0.003514045 -0.002225624 -0.001074303 -0.001394790 0.003115954 -0.001433390 0.000540070 0.000916446 0.003502882 -0.000136497 0.000317296 0.002613922 -0.000851292 0.002489190 -0.000549480 0.001306823 -0.001480130 -0.000895376 0.001074247 -0.002465498 0.001268894 0.000412541 0.000791910 0.000176505 -0.001537391 -0.000752170 -0.003353227 0.000504877 0.000835298 -0.002495770 -0.002321698 0.000171780 0.000451331 0.002239328 -0.000921989 0.002322243 -0.001402052 0.001422943 -0.001177420 -0.001965421 0.001481575 0.000750561 0.004488376 0.000946182 -0.001000276 0.000852337 -0.003225272 0.001434591 -0.000535533 0.000454396 0.000387376 0.000734975 0.004488376 0.001633111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74618825633 -1070.74618923453 -0.000000978198 -1070.74618923758 -0.000000003047 -1070.74618924456 -0.000000006984 -1070.74618924508 -0.000000000522 -1070.74618925 5 1.067090274174e+03 -5.109660467079e+03 1.682578189730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT154957.300S Tue Nov 5 09:41:59 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 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 H H -0.896236 0.334247 0.477299 -0.902563 0.449962 -0.739098 0.375461 0.460590 0.358487 -0.748524 0.407445 -0.888706 0.403418 -0.798938 0.445715 0.344388 -0.777642 0.398835 0.379710 -0.585425 0.307709 0.295160 -0.674695 0.298535 0.376146 -0.734650 0.365952 0.369352 -0.761270 0.317146 0.423758 -0.769455 0.441673 0.314061 -0.767653 0.414675 0.347624 -0.701945 0.349896 0.418644 0.379444 0.491467 -0.00000 -19.13126 -19.12927 -19.12868 -19.12835 -19.12703 -19.12122 -19.11913 -19.11889 -19.11636 -19.11549 -19.11461 -19.11364 -19.11342 -19.11272 -1.03001 -1.02483 -1.02073 -1.01872 -1.01503 -1.01316 -1.01085 -1.00692 -1.00370 -1.00117 -0.99643 -0.99407 -0.98922 -0.98835 -0.55050 -0.54408 -0.54062 -0.53812 -0.53626 -0.53428 -0.53300 -0.52988 -0.52809 -0.52160 -0.52125 -0.51995 -0.51952 -0.51651 -0.44928 -0.43903 -0.42821 -0.42393 -0.41784 -0.40993 -0.39959 -0.39891 -0.39527 -0.39027 -0.38322 -0.37849 -0.37466 -0.36296 -0.33249 -0.33001 -0.32872 -0.32734 -0.32512 -0.32258 -0.32149 -0.32032 -0.31896 -0.31843 -0.31750 -0.31501 -0.31403 -0.31295 -0.00035 0.02672 0.03748 0.04141 0.05939 0.06259 0.07382 0.07790 0.09089 0.09869 0.10534 0.10769 0.10955 0.11528 0.11786 0.11951 0.13208 0.13443 0.14095 0.14538 0.15143 0.15586 0.15774 0.16160 0.16575 0.17465 0.17656 0.18163 0.18452 0.19174 0.19345 0.19803 0.19911 0.21156 0.21370 0.21496 0.22247 0.22336 0.22944 0.23328 0.23454 0.23948 0.24285 0.24737 0.25119 0.25831 0.25906 0.26396 0.26572 0.26769 0.26917 0.27275 0.27727 0.27783 0.28133 0.28449 0.28727 0.28937 0.29135 0.29359 0.30020 0.30360 0.30735 0.30852 0.31290 0.32066 0.32686 0.34335 0.36036 0.36492 0.37742 0.38563 0.41866 0.42443 0.44382 0.45318 0.45931 0.47033 0.47407 0.48511 0.49681 0.50315 0.50833 0.52251 0.52585 0.53388 0.53679 0.54657 0.55442 0.55882 0.56876 0.57790 0.58085 0.59001 0.59216 0.60442 0.61289 0.62358 0.62690 0.63222 0.63770 0.64564 0.64953 0.65513 0.65717 0.66444 0.67297 0.68206 0.68951 0.69967 0.71750 0.72609 0.94378 0.95004 0.95819 0.96485 0.96634 0.97361 0.97878 0.98651 0.99131 0.99904 1.01189 1.02434 1.02687 1.03201 1.03905 1.04602 1.04807 1.05075 1.05555 1.05741 1.06130 1.06994 1.07249 1.07614 1.08016 1.08437 1.09496 1.10336 1.10480 1.11475 1.11713 1.12476 1.12608 1.12892 1.13196 1.14995 1.15332 1.16219 1.17574 1.18141 1.19306 1.20993 1.24703 1.26102 1.26557 1.27705 1.28624 1.28821 1.29678 1.30291 1.30753 1.31779 1.32093 1.32421 1.32982 1.34773 1.35156 1.35633 1.36275 1.37105 1.37687 1.39748 1.40541 1.40644 1.41512 1.41745 1.42961 1.43109 1.44078 1.45197 1.45917 1.47069 1.47249 1.48211 1.50174 1.51029 1.51763 1.52590 1.53323 1.53882 1.55066 1.56467 1.56816 1.58251 1.59124 1.59661 1.61687 1.62285 1.63480 1.64380 1.65594 1.66675 1.67897 1.68618 1.69140 1.70176 1.71786 1.72713 1.74213 1.75370 1.76127 1.76601 1.76876 1.78415 1.78866 1.79790 1.81422 1.82445 1.83616 1.84685 1.85886 1.88893 2.03082 2.03527 2.04688 2.05127 2.05703 2.06144 2.16416 2.21249 2.22064 2.23729 2.25503 2.27190 2.28125 2.29375 2.33090 2.33699 2.34601 2.36173 2.36900 2.38479 2.39076 2.39857 2.41675 2.42676 2.43738 2.45301 2.47369 2.48846 2.52773 2.55605 2.56136 2.57458 2.58688 2.59568 2.66601 2.68127 2.69152 2.69451 2.70312 2.71666 2.72864 2.73414 2.74190 2.75561 2.76663 2.77412 2.78528 2.79260 2.81323 2.81994 2.83226 2.85142 2.86439 2.87644 2.90032 2.93697 3.06741 3.06801 3.07442 3.08670 3.08812 3.09376 3.09642 3.09929 3.10502 3.11375 3.11646 3.12704 3.12734 3.13241 3.13726 3.14103 3.14602 3.15251 3.15967 3.16250 3.16988 3.17353 3.17877 3.18718 3.18751 3.19841 3.21209 3.22078 3.29905 3.30673 3.31229 3.31343 3.32068 3.32495 3.33102 3.34532 3.35185 3.35620 3.36174 3.36958 3.39595 3.41772 3.68605 3.69618 3.70392 3.70848 3.71266 3.72795 3.72913 3.73257 3.74728 3.75892 3.76073 3.76447 3.78774 3.81099 3.90841 3.91105 3.91296 3.92240 3.92591 3.93037 3.93994 3.94580 3.95536 3.95948 3.96038 3.97649 3.98267 4.03435 4.99345 5.01477 5.02431 5.02854 5.03228 5.03538 5.03733 5.04248 5.04887 5.06509 5.07569 5.08707 5.09363 5.12442 5.36960 5.39022 5.40711 5.43061 5.44036 5.45127 5.45903 5.46441 5.47338 5.48983 5.49461 5.51429 5.54824 5.59257 5.65383 5.66022 5.66490 5.67072 5.67624 5.67726 5.68513 5.69861 5.73193 5.74836 5.75461 5.77102 5.78373 5.80620 49.88273 49.90324 49.91185 49.91417 49.91981 49.92576 49.92979 49.93744 49.93971 49.94978 49.95636 49.95878 49.96915 49.98929 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 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 H H -0.874745 0.340795 0.435287 -0.822901 0.414257 -0.763723 0.394454 0.416549 0.363289 -0.755559 0.404516 -0.835834 0.386403 -0.784386 0.427714 0.348844 -0.775166 0.393943 0.381652 -0.764895 0.392180 0.373058 -0.730350 0.375501 0.366214 -0.754783 0.380307 0.373377 -0.762071 0.357911 0.409846 -0.760775 0.427581 0.318367 -0.754495 0.407755 0.353486 -0.714690 0.359661 0.408282 0.373868 0.469272 -0.00000 -1.28147624e-01 -1.42127363e+00 5.44338342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3257 -3.6125 1.3836 3.8821 -101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521 -6.1786 -14.5251 20.7037 21.5594 -17.0849 -18.4521 12.0974 -5.4352 60.5030 -30.4451 -114.8502 4.0083 16.8031 12.7766 -45.9831 8.0055 -3504.6227 -1851.4104 -1041.8851 254.2264 -377.7825 277.5806 -128.9400 -27.9801 -189.0095 -876.6846 -617.4288 -508.0775 -46.5159 -68.8478 23.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7461892 8.757E-9 7.817E-6 -16.1926481,29.4701842,-13.2775361,4.9988393,9.3859768,5.2176001 C01 [X(H28O14)] 1.1265267 1.0006416 -0.2497975 -0.000007873 -0.000020907 -0.000000877 -0.000007832 -0.000002278 0.000000250 -0.000001768 -0.000000758 0.000004789 0.000002062 0.000016388 -0.000000693 0.000004895 -0.000012728 0.000002899 -0.000003595 -0.000009385 0.000003964 0.000010515 0.000000333 -0.000004784 -0.000001557 0.000004456 -0.000011909 0.000016582 -0.000006509 0.000001121 -0.000015065 0.000018415 -0.000003451 0.000002862 0.000004511 -0.000001733 -0.000001776 0.000001757 0.000002143 0.000001598 -0.000013866 -0.000000707 -0.000010990 -0.000015191 -0.000008084 -0.000010152 0.000006836 0.000008425 0.000002409 -0.000000990 -0.000002937 0.000017897 0.000002470 -0.000006446 -0.000006689 -0.000001541 -0.000005678 -0.000003293 -0.000007655 -0.000006448 0.000002717 -0.000017259 0.000001571 0.000009178 0.000003694 0.000012721 0.000008026 -0.000002443 0.000004850 0.000003462 0.000005169 -0.000018465 0.000001601 -0.000004411 0.000010163 0.000005505 0.000009968 0.000021944 -0.000006356 -0.000001238 -0.000003791 -0.000010121 -0.000003878 -0.000003708 -0.000001146 0.000016234 0.000005493 0.000014691 0.000003296 0.000000882 0.000000186 -0.000004112 0.000001587 0.000003685 -0.000003506 -0.000011252 0.000006678 0.000000007 0.000007416 -0.000005149 0.000005504 0.000001451 -0.000008245 0.000005241 -0.000002566 -0.000012415 -0.000003350 -0.000015176 0.000001738 0.000001011 0.000012978 -0.000002069 0.000007733 0.000007014 -0.000003511 -0.000001770 0.000000146 0.000000073 0.000001634 -0.000002739 0.000004810 0.000010307 0.000000952 0.000000197 -0.000001298 0.000001951 -0.000001763 0.000010112 -0.000003263 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9968,-.6879,.8433;1.6742,-2.7259,-3.3802;2.2038,1.0605,.8737;-.6648,1.4415,-.2589;-1.1607,.6842,.1321;.3695,-.3009,3.66;.3196,-1.0421,3.0209;-.6263,2.1272,.4384;-.4805,.1735,3.5399;1.2221,-2.1459,-2.7548;1.6137,-1.2483,-2.8868;2.0088,.7418,-.0306;1.0551,.9531,-.1483;.0722,-2.3032,1.733;.8001,-2.2902,1.0601;-.0549,-3.2264,1.9827;2.0608,-2.0208,-.0657;2.0938,-1.0372,-.0398;1.7677,-2.2202,-.9769;-.2845,3.0742,1.9595;.5907,2.728,2.2409;-.2453,4.0339,2.0483;-2.0008,1.1011,3.0272;-1.5135,1.8716,2.6769;-2.1543,.5322,2.249;-1.362,-1.1973,-3.3575;-.5085,-1.6393,-3.1733;-1.1513,-.2438,-3.2856;1.9797,1.6283,2.6137;2.6844,1.8858,3.2204;1.4825,.8947,3.055;-3.2212,-1.6694,-1.4079;-2.542,-1.5446,-2.1143;-3.3796,-2.6206,-1.371;-.5141,1.4417,-2.9664;-.641,1.5685,-1.9981;-.8569,2.236,-3.3935;2.1057,.4472,-2.8816;2.299,.5987,-1.9395;-1.3109,-1.3331,1.1177;1.2359,.8781,-3.012;-2.4636,-1.0865,.0736; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF238 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9968,-.6879,.8433;1.6742,-2.7259,-3.3802;2.2038,1.0605,.8737;-.6648,1.4415,-.2589;-1.1607,.6842,.1321;.3695,-.3009,3.66;.3196,-1.0421,3.0209;-.6263,2.1272,.4384;-.4805,.1735,3.5399;1.2221,-2.1459,-2.7548;1.6137,-1.2483,-2.8868;2.0088,.7418,-.0306;1.0551,.9531,-.1483;.0722,-2.3032,1.733;.8001,-2.2902,1.0601;-.0549,-3.2264,1.9827;2.0608,-2.0208,-.0657;2.0938,-1.0372,-.0398;1.7677,-2.2202,-.9769;-.2845,3.0742,1.9595;.5907,2.728,2.2409;-.2453,4.0339,2.0483;-2.0008,1.1011,3.0272;-1.5135,1.8716,2.6769;-2.1543,.5322,2.249;-1.362,-1.1973,-3.3575;-.5085,-1.6393,-3.1733;-1.1513,-.2438,-3.2856;1.9797,1.6283,2.6137;2.6844,1.8858,3.2204;1.4825,.8947,3.055;-3.2212,-1.6694,-1.4079;-2.542,-1.5446,-2.1143;-3.3796,-2.6206,-1.371;-.5141,1.4417,-2.9664;-.641,1.5685,-1.9981;-.8569,2.236,-3.3935;2.1057,.4471,-2.8816;2.299,.5987,-1.9395;-1.3109,-1.3331,1.1177;1.2359,.8781,-3.012;-2.4636,-1.0865,.0736; Optimization 14H2O CONF238 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF238/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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.7572 1.868 0.9808 0.9845 0.9653 0.9784 1.844 0.986 0.9787 1.7913 1.7439 0.9799 0.9809 1.7419 1.8194 1.8242 1.8533 0.9882 1.8612 1.8512 1.7654 0.9839 1.781 0.9913 0.9649 1.798 1.7116 0.9845 0.9778 0.9823 0.9647 0.9766 0.9761 0.9787 0.9791 1.7489 1.83 0.9648 0.99 0.9878 0.965 1.7632 0.9848 0.9648 1.8391 0.9736 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 25 25 40 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 9 9 24 27 27 28 3 3 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 24 25 25 28 33 33 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 80.4854 107.108 103.0236 106.145 144.3666 106.5007 105.9822 104.4155 117.2765 96.2694 131.2199 93.9159 103.9961 108.9786 100.3219 105.8854 117.2294 117.117 92.7346 95.259 120.0592 103.523 108.6994 105.0851 111.8139 119.8627 88.4434 106.5548 108.997 120.234 99.4771 111.1042 103.7896 102.8772 126.9298 106.7447 94.8613 93.316 104.6203 103.7854 111.4023 106.6478 125.9286 104.6852 106.5198 105.3525 105.2882 111.3624 104.1942 123.8721 92.5631 106.4718 100.7434 125.4113 101.9898 100.0595 103.6902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 1 12 1 6 4 6 10 4 14 12 10 1 10 26 6 26 4 1 35 1 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 42 3 5 7 8 9 11 13 15 18 19 25 27 28 31 33 36 40 41 42 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 32 29 4 14 20 23 38 12 17 17 17 23 26 35 29 32 35 14 38 32 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 2 1 2 3 3 2 1 2 4 1 1 3 1 1 2 3 2 2 3 2 -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 -2 162.326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0711 178.505 167.4986 171.5354 169.2438 184.7152 173.1025 175.7025 176.0033 167.995 176.9662 175.5591 176.8204 178.6601 166.6608 182.5404 172.1815 177.204 185.669 181.5168 186.7105 188.5906 183.9455 179.7789 180.0362 175.2598 177.8284 193.6889 188.5389 169.1662 170.9834 170.3524 175.8748 180.5956 171.348 169.9962 185.5048 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 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 5 40 40 42 42 5 5 25 25 40 40 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 13 13 18 18 7 7 16 16 40 40 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 29 29 29 29 17 17 17 17 17 17 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 9 24 9 24 9 24 33 34 33 34 33 34 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 24 25 24 25 3 30 3 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 30 31 30 31 18 19 18 19 18 19 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 39 4.4574 105.1042 -153.1919 -99.7168 0.93 102.6339 148.2968 -111.0565 -9.3525 71.8616 -39.7297 -165.0683 -10.9748 -122.5661 112.0953 -178.0859 70.3228 -55.0158 -95.4914 -1.8494 10.0253 103.6673 166.5274 -99.8306 38.3414 151.9192 124.7954 -121.6267 -73.0685 40.5093 -86.1237 27.5086 21.7819 135.4142 153.8998 -92.4679 92.0443 -146.7989 -12.4362 108.7205 -107.0293 14.1274 -10.8045 123.2481 -104.1065 -165.2213 -31.1686 101.4768 95.3832 -130.5642 2.0812 121.9491 -110.3013 13.0156 17.4573 145.2069 -91.4761 -112.6819 -7.97 -1.8388 102.873 10.6851 -127.0914 -96.6496 125.5739 -126.8222 130.7502 125.7633 23.3357 30.7317 -71.6959 -123.3647 125.2269 -14.022 -125.4304 80.0373 -31.3712 -128.2616 126.3438 -8.8513 -114.246 111.2009 5.8063 60.8599 174.5015 -48.9684 64.6733 -161.8745 73.3436 91.4405 -33.3413 -37.8059 -145.5844 -171.1768 81.0447 55.7917 -51.9868 -60.9601 57.6856 -173.2225 -54.5767 -87.3709 150.1201 13.5907 27.8989 -94.6102 128.8604 -9.7342 -112.6849 94.6282 -8.3224 -146.338 110.7114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00067 0.00096 0.00102 0.00124 0.00139 0.00165 0.00168 0.00192 0.00199 0.00213 0.00230 0.00252 0.00285 0.00303 0.00318 0.00354 0.00381 0.00426 0.00450 0.00471 0.00488 0.00540 0.00554 0.00591 0.00617 0.00653 0.00672 0.00694 0.00697 0.00711 0.00758 0.00769 0.00775 0.00826 0.00859 0.00873 0.00903 0.00946 0.00974 0.01001 0.01009 0.01044 0.01060 0.01097 0.01123 0.01144 0.01165 0.01182 0.01225 0.01240 0.01301 0.01342 0.01358 0.01397 0.01409 0.01452 0.01475 0.01522 0.01556 0.01600 0.01604 0.01698 0.01737 0.01786 0.01809 0.01924 0.02009 0.02087 0.02152 0.02257 0.02346 0.02529 0.03294 0.03734 0.03930 0.04023 0.04076 0.04332 0.04501 0.04589 0.05166 0.05376 0.05532 0.05717 0.05918 0.06460 0.06973 0.07517 0.10255 0.24239 0.31774 0.35282 0.38265 0.39695 0.40374 0.41516 0.42601 0.43136 0.43566 0.43612 0.44440 0.44712 0.45188 0.45447 0.45830 0.46218 0.47050 0.47516 0.47771 0.48151 0.48393 0.50326 0.52657 0.52757 0.52765 0.52829 0.52851 0.52973 0.54992 Angle between quadratic step and forces= 65.07 degrees. 1 2 3 0.00116667 0.00000111 0.00000000 0.00000070 0.00000037 0.00000037 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 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 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 3.32055 3.53008 1.85344 1.86038 1.82416 1.84900 3.48471 1.86320 1.84947 3.38511 3.29557 1.85176 1.85356 3.29165 3.43818 3.44721 3.50226 1.86736 3.51724 3.49826 3.33610 1.85929 3.36555 1.87335 1.82335 3.39766 3.23438 1.86040 1.84769 1.85626 1.82294 1.84552 1.84451 1.84942 1.85028 3.30491 3.45815 1.82328 1.87091 1.86668 1.82351 3.33191 1.86093 1.82316 3.47546 1.83982 1.85082 1.40473 1.86939 1.79810 1.85258 2.51967 1.85879 1.84974 1.82239 2.04686 1.68022 2.29022 1.63914 1.81507 1.90203 1.75095 1.84805 2.04604 2.04408 1.61852 1.66258 2.09543 1.80682 1.89716 1.83408 1.95152 2.09200 1.54363 1.85973 1.90236 2.09848 1.73620 1.93913 1.81147 1.79555 2.21534 1.86305 1.65564 1.62867 1.82597 1.81140 1.94434 1.86136 2.19787 1.82710 1.85912 1.83875 1.83763 1.94364 1.81853 2.16198 1.61553 1.85828 1.75830 2.18884 1.78006 1.74637 1.80974 2.83312 3.12538 3.11550 2.92340 2.99386 2.95386 3.22389 3.02121 3.06659 3.07184 2.93207 3.08864 3.06408 3.08610 3.11821 2.90878 3.18593 3.00513 3.09279 3.24054 3.16807 3.25871 3.29153 3.21045 3.13773 3.14223 3.05886 3.10369 3.38051 3.29062 2.95251 2.98422 2.97321 3.06959 3.15199 2.99059 2.96699 3.23767 0.07780 1.83441 -2.67370 -1.74039 0.01623 1.79130 2.58827 -1.93830 -0.16323 1.25422 -0.69341 -2.88099 -0.19155 -2.13918 1.95643 -3.10819 1.22736 -0.96021 -1.66664 -0.03228 0.17497 1.80934 2.90645 -1.74237 0.66918 2.65149 2.17809 -2.12279 -1.27529 0.70702 -1.50314 0.48012 0.38017 2.36342 2.68606 -1.61387 1.60648 -2.56212 -0.21705 1.89753 -1.86801 0.24657 -0.18857 2.15109 -1.81700 -2.88365 -0.54399 1.77110 1.66475 -2.27877 0.03632 2.12841 -1.92512 0.22717 0.30469 2.53434 -1.59656 -1.96667 -0.13910 -0.03209 1.79547 0.18649 -2.21816 -1.68685 2.19168 -2.21346 2.28202 2.19498 0.40728 0.53637 -1.25133 -2.15312 2.18562 -0.24473 -2.18917 1.39691 -0.54753 -2.23859 2.20511 -0.15448 -1.99397 1.94082 0.10134 1.06220 3.04563 -0.85466 1.12876 -2.82524 1.28009 1.59594 -0.58192 -0.65984 -2.54093 -2.98760 1.41450 0.97375 -0.90734 -1.06395 1.00680 -3.02330 -0.95254 -1.52491 2.62009 0.23720 0.48693 -1.65126 2.24904 -0.16989 -1.96672 1.65157 -0.14525 -2.55408 1.93228 -0.00000 0.00001 -0.00000 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0.00056 0.00080 -0.00007 -0.00132 -0.00020 -0.00008 -0.00050 0.00013 0.00009 -0.00006 0.00063 -0.00055 0.00011 0.00026 0.00000 0.00019 -0.00015 -0.00023 0.00010 -0.00035 -0.00019 0.00024 -0.00015 0.00044 0.00022 0.00037 0.00058 -0.00063 -0.00027 0.00030 0.00026 -0.00001 0.00024 -0.00098 0.00035 -0.00040 0.00009 0.00003 -0.00021 -0.00032 0.00008 0.00027 0.00026 0.00005 -0.00047 0.00007 -0.00098 -0.00118 0.00050 -0.00087 -0.00107 0.00061 -0.00043 -0.00063 0.00105 -0.00066 0.00095 -0.00045 -0.00018 0.00142 0.00003 -0.00165 -0.00005 -0.00144 0.00056 0.00042 -0.00015 -0.00029 0.00237 0.00223 -0.00062 0.00048 -0.00192 -0.00082 0.00021 0.00132 -0.00049 0.00073 -0.00045 0.00077 -0.00126 -0.00004 0.00023 0.00153 0.00049 0.00179 -0.00084 0.00047 -0.00032 0.00032 -0.00096 0.00124 0.00188 0.00060 0.00032 0.00096 -0.00033 0.00087 -0.00109 0.00011 0.00101 -0.00095 0.00025 0.00025 0.00030 0.00101 0.00106 -0.00037 -0.00096 -0.00043 -0.00102 -0.00028 0.00068 0.00008 0.00103 -0.00060 0.00036 -0.00087 0.00025 -0.00078 0.00034 -0.00036 0.00077 0.00042 0.00039 -0.00168 -0.00172 0.00126 0.00122 0.00089 -0.00102 0.00048 -0.00142 -0.00103 -0.00021 -0.00099 -0.00017 -0.00029 0.00045 0.00145 0.00218 -0.00005 0.00069 -0.00278 -0.00121 -0.00177 -0.00020 0.00180 0.00159 0.00059 0.00009 -0.00012 -0.00112 -0.00098 -0.00079 -0.00105 -0.00086 -0.00251 -0.00232 0.00030 0.00104 -0.00003 0.00001 0.00000 -0.00000 -0.00022 0.00002 -0.00003 -0.00002 -0.00043 0.00000 -0.00004 0.00026 0.00027 0.00055 0.00067 0.00001 0.00006 -0.00011 -0.00011 -0.00001 -0.00019 -0.00006 -0.00000 0.00006 0.00072 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00008 0.00002 0.00004 -0.00015 -0.00038 -0.00000 -0.00002 0.00001 -0.00001 -0.00036 0.00006 0.00000 0.00062 0.00000 -0.00002 -0.00032 -0.00065 -0.00067 -0.00009 0.00061 0.00009 0.00007 -0.00012 0.00030 -0.00024 -0.00096 0.00138 -0.00002 0.00079 -0.00033 -0.00002 -0.00200 -0.00101 -0.00005 0.00058 0.00293 0.00014 0.00092 -0.00026 -0.00167 -0.00027 0.00043 -0.00004 0.00065 0.00088 -0.00047 -0.00159 -0.00013 0.00104 0.00038 -0.00005 -0.00013 0.00004 0.00005 -0.00011 -0.00130 -0.00046 0.00138 -0.00147 -0.00000 0.00004 0.00079 0.00108 -0.00012 0.00056 0.00080 -0.00007 -0.00132 -0.00020 -0.00008 -0.00050 0.00013 0.00009 -0.00006 0.00063 -0.00055 0.00011 0.00026 0.00000 0.00019 -0.00015 -0.00023 0.00010 -0.00035 -0.00019 0.00024 -0.00015 0.00044 0.00022 0.00037 0.00058 -0.00063 -0.00027 0.00030 0.00026 -0.00001 0.00024 -0.00098 0.00035 -0.00040 0.00009 0.00003 -0.00021 -0.00032 0.00008 0.00027 0.00026 0.00005 -0.00047 0.00007 -0.00098 -0.00118 0.00050 -0.00087 -0.00107 0.00061 -0.00043 -0.00063 0.00105 -0.00066 0.00095 -0.00045 -0.00018 0.00142 0.00003 -0.00165 -0.00005 -0.00144 0.00056 0.00042 -0.00015 -0.00029 0.00237 0.00223 -0.00062 0.00048 -0.00192 -0.00082 0.00021 0.00132 -0.00049 0.00073 -0.00045 0.00077 -0.00126 -0.00004 0.00023 0.00153 0.00049 0.00179 -0.00084 0.00047 -0.00032 0.00032 -0.00096 0.00124 0.00188 0.00060 0.00032 0.00096 -0.00033 0.00087 -0.00109 0.00011 0.00101 -0.00095 0.00025 0.00025 0.00030 0.00101 0.00106 -0.00037 -0.00096 -0.00042 -0.00102 -0.00028 0.00068 0.00008 0.00103 -0.00060 0.00036 -0.00087 0.00025 -0.00078 0.00034 -0.00036 0.00077 0.00042 0.00039 -0.00168 -0.00172 0.00126 0.00122 0.00089 -0.00102 0.00048 -0.00142 -0.00103 -0.00021 -0.00099 -0.00017 -0.00029 0.00045 0.00145 0.00218 -0.00005 0.00069 -0.00278 -0.00121 -0.00177 -0.00020 0.00180 0.00159 0.00059 0.00009 -0.00012 -0.00112 -0.00097 -0.00079 -0.00105 -0.00086 -0.00251 -0.00232 3.32085 3.53112 1.85341 1.86039 1.82417 1.84900 3.48449 1.86322 1.84943 3.38509 3.29513 1.85176 1.85351 3.29192 3.43845 3.44776 3.50292 1.86737 3.51730 3.49815 3.33599 1.85928 3.36536 1.87329 1.82335 3.39772 3.23510 1.86041 1.84771 1.85628 1.82294 1.84553 1.84443 1.84943 1.85032 3.30476 3.45777 1.82328 1.87089 1.86669 1.82350 3.33155 1.86099 1.82316 3.47608 1.83982 1.85080 1.40441 1.86874 1.79743 1.85249 2.52028 1.85887 1.84981 1.82227 2.04717 1.67998 2.28926 1.64052 1.81505 1.90282 1.75062 1.84802 2.04404 2.04307 1.61848 1.66316 2.09835 1.80696 1.89808 1.83382 1.94985 2.09173 1.54406 1.85970 1.90301 2.09936 1.73574 1.93755 1.81134 1.79659 2.21572 1.86300 1.65551 1.62871 1.82601 1.81129 1.94304 1.86090 2.19925 1.82563 1.85912 1.83879 1.83842 1.94472 1.81841 2.16253 1.61633 1.85821 1.75698 2.18864 1.77998 1.74587 1.80987 2.83321 3.12532 3.11613 2.92285 2.99397 2.95412 3.22389 3.02140 3.06644 3.07161 2.93217 3.08830 3.06389 3.08634 3.11806 2.90922 3.18615 3.00550 3.09337 3.23991 3.16779 3.25901 3.29179 3.21044 3.13797 3.14124 3.05921 3.10329 3.38060 3.29065 2.95230 2.98391 2.97329 3.06986 3.15225 2.99064 2.96652 3.23774 0.07682 1.83323 -2.67320 -1.74126 0.01516 1.79191 2.58784 -1.93893 -0.16218 1.25356 -0.69247 -2.88143 -0.19173 -2.13776 1.95646 -3.10984 1.22732 -0.96164 -1.66608 -0.03186 0.17483 1.80905 2.90883 -1.74014 0.66856 2.65197 2.17617 -2.12361 -1.27507 0.70834 -1.50363 0.48085 0.37972 2.36420 2.68479 -1.61391 1.60670 -2.56059 -0.21657 1.89932 -1.86885 0.24704 -0.18889 2.15141 -1.81796 -2.88241 -0.54211 1.77170 1.66507 -2.27782 0.03600 2.12928 -1.92621 0.22727 0.30570 2.53339 -1.59631 -1.96642 -0.13881 -0.03108 1.79653 0.18612 -2.21913 -1.68728 2.19066 -2.21374 2.28270 2.19506 0.40832 0.53577 -1.25097 -2.15399 2.18588 -0.24551 -2.18883 1.39656 -0.54677 -2.23816 2.20550 -0.15617 -1.99569 1.94208 0.10256 1.06309 3.04461 -0.85418 1.12734 -2.82627 1.27988 1.59494 -0.58209 -0.66013 -2.54048 -2.98615 1.41668 0.97370 -0.90665 -1.06674 1.00559 -3.02507 -0.95274 -1.52311 2.62168 0.23780 0.48702 -1.65138 2.24792 -0.17087 -1.96751 1.65053 -0.14611 -2.55658 1.92996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.004792 0.001167 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.838286e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.2767623425 42 42 42 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) -0.0448257204 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.955422 0.000000 4.550036 5.719465 0.000000 2.742819 5.707911 3.107635 0.000000 1.757161 5.656957 3.465752 0.985963 0.000000 3.699028 7.559521 3.603017 4.411783 3.969660 0.000000 3.198881 6.756020 3.547078 4.230175 3.676485 0.979911 0.000000 3.156980 6.589815 3.055691 0.978697 1.568869 4.155273 4.196227 0.000000 3.211371 7.806225 3.886053 4.009118 3.512398 0.980859 1.545067 3.668479 0.000000 5.043169 0.965305 4.940700 4.760192 4.692704 6.729084 5.949110 5.645545 6.921172 0.000000 5.221400 1.558995 4.451943 4.396836 4.532673 6.730966 6.051296 5.240977 6.907252 0.988165 0.000000 4.341864 4.832818 0.978448 2.773069 3.174108 4.170706 3.917534 3.013792 4.389545 4.047056 3.503452 0.000000 3.604146 4.935949 1.541310 1.791323 2.249522 4.067637 3.816487 2.132977 4.070480 4.052885 3.557763 0.983896 0.000000 2.771531 5.374871 4.073847 4.305028 3.606579 2.794753 1.819405 4.668163 3.115215 4.635445 4.983103 4.016454 3.886978 0.000000 3.230624 4.546411 3.637612 4.220349 3.681451 3.301810 2.373480 4.683411 3.722829 3.840909 4.162410 3.441401 3.470508 0.991332 0.000000 3.393159 5.656937 4.970863 5.214073 4.465541 3.398802 2.447330 5.601132 3.763745 5.024219 5.514503 4.904971 4.821007 0.964874 1.568057 0.000000 4.366567 3.410652 3.224397 4.410636 4.211181 4.438343 3.676510 4.967901 4.926837 2.819673 2.958961 2.763219 3.140440 2.696202 1.711558 3.182132 0.000000 4.199351 3.766431 2.290540 3.715075 3.685675 4.147714 3.537755 4.200073 4.572447 3.059487 2.894922 1.780970 2.247663 2.971908 2.110337 3.674290 0.984483 0.000000 4.453379 2.457680 3.791788 4.454312 4.270957 5.209536 4.412195 5.160823 5.584469 1.861244 2.148533 3.118783 3.356275 3.197660 2.256227 3.618539 0.977754 1.544048 0.000000 4.281458 8.123393 3.380218 2.780631 3.133538 3.835441 4.293584 1.824186 3.309052 7.193334 6.765608 3.828804 3.276599 5.393903 5.546324 6.304831 5.963234 5.153301 6.392544 0.000000 4.507346 7.906659 2.693008 3.079051 3.419236 3.352164 3.859428 2.256377 3.059428 7.007901 6.568907 3.334043 3.012311 5.083216 5.159479 5.994868 5.480159 4.651586 6.018662 0.982293 0.000000 5.178331 8.879629 4.027351 3.495718 3.966132 4.665482 5.199132 2.524444 4.145252 7.963255 7.464083 4.498999 4.000904 6.352871 6.485677 7.263165 6.815151 5.962166 7.233140 0.964657 1.562520 0.000000 2.823096 8.319002 4.724245 3.563572 3.043228 2.825749 3.158750 3.105460 1.853314 7.373060 7.318428 5.055282 4.409526 4.190668 4.818269 4.858545 5.984059 5.544771 6.423852 2.824626 3.159210 3.555468 0.000000 3.185388 8.245408 4.210506 3.086174 2.830307 3.038435 3.459479 2.421487 2.166863 7.288886 7.104083 4.584059 3.927214 4.564446 5.028663 5.347847 5.953835 5.371597 6.392169 1.863145 2.313220 2.584416 0.976606 0.000000 1.868035 7.547232 4.600476 3.055346 2.343501 3.009117 3.032227 2.856073 2.144007 6.603885 6.613988 4.750993 4.027971 3.641871 4.255382 4.313480 5.444551 5.074272 5.776246 3.168851 3.515163 3.993327 0.976074 1.545217 0.000000 4.278863 3.399397 5.976232 4.129151 3.969558 7.283284 6.598126 5.099139 7.087322 2.817979 3.013133 5.117613 4.556898 5.403022 5.038276 5.860365 4.819748 4.793255 4.063123 6.904821 7.110709 7.604896 6.815719 6.771607 5.920432 0.000000 4.387791 2.446996 5.569867 4.243693 4.092586 7.018220 6.277733 5.219561 6.953705 1.851199 2.176865 4.677867 4.279715 4.984889 4.478566 5.413784 4.050209 4.117436 3.216032 6.972263 7.042335 7.714874 6.941332 6.896451 6.068385 0.978668 0.000000 4.237893 3.762042 5.500664 3.498198 3.541426 7.110346 6.524746 4.445751 6.871081 3.087508 2.968648 4.642404 4.017851 5.560924 5.184653 6.152514 4.882921 4.657787 4.213884 6.266689 6.512128 6.897086 6.510096 6.337009 5.678052 0.979127 1.540504 0.000000 4.930689 7.414783 1.844027 3.909093 4.112423 2.722003 3.170600 3.431157 3.004497 6.606035 6.218076 2.789139 2.989926 4.457633 4.377178 5.301515 4.527820 3.762808 5.267671 2.765029 1.810509 3.325337 4.036559 3.502286 4.292430 7.403128 7.096326 6.936127 0.000000 5.847042 8.115179 2.533638 4.849815 5.076031 3.214617 3.768922 4.331165 3.612572 7.355024 6.947454 3.512051 3.856527 5.155913 5.065234 5.930487 5.142812 4.418322 5.942823 3.437477 2.460160 3.817256 4.754408 4.232954 5.117526 8.315490 7.968707 7.847008 0.964838 0.000000 4.416036 7.386294 2.303534 3.986519 3.946408 1.741868 2.259320 3.579532 2.146730 6.562579 6.317839 3.133946 3.232252 3.736688 3.819538 4.527355 4.309663 3.699160 5.102988 3.012040 2.195241 3.722047 3.489515 3.173817 3.742631 7.320354 7.012622 6.959613 0.990045 1.566633 0.000000 2.744194 5.382446 6.487608 4.187209 3.486696 6.360006 5.704824 4.955403 5.948867 4.667373 5.073510 5.921415 5.172123 4.594943 4.758930 4.893510 5.461220 5.524552 5.037718 6.516558 6.868857 7.302696 5.369839 5.669301 4.399847 2.734980 3.236643 3.137300 7.355153 8.302841 6.972593 0.000000 3.127067 4.557896 6.183676 3.985351 3.452845 6.585288 5.900111 4.864971 6.258753 3.865331 4.237289 5.502635 4.800324 4.712858 4.669308 5.079355 5.060616 5.104110 4.508231 6.559403 6.858324 7.329547 5.807525 5.973623 4.847890 1.748884 2.294677 2.235718 7.271036 8.218425 6.990616 0.987805 0.000000 3.248159 5.439569 7.054330 5.010666 4.254952 6.689344 5.955181 5.778852 6.350494 4.828712 5.395735 6.491254 5.825178 4.653011 4.846589 4.761131 5.626912 5.851282 5.177918 7.287115 7.577312 8.111566 5.924163 6.328305 4.954371 3.168996 3.529052 3.778931 7.915386 8.840849 7.455632 0.964959 1.552943 0.000000 4.609447 4.725353 4.720027 2.711637 3.254559 6.908424 6.535417 3.474851 6.628835 3.991280 3.430724 3.933646 3.262305 6.037533 5.645079 6.818818 5.199335 4.637986 4.751275 5.194432 5.476381 5.651420 6.184556 5.747210 5.542372 2.799308 3.087963 1.829974 6.114885 6.978828 6.367342 4.408650 3.709027 5.220968 0.000000 3.873321 5.070662 4.074059 1.743938 2.364201 6.043953 5.738255 2.499708 5.713238 4.223769 3.715803 3.402262 2.583958 5.423908 5.130142 6.259502 4.890425 4.254763 4.604199 4.249336 4.564026 4.754795 5.226909 4.765381 4.626221 3.164974 3.418815 2.280864 5.304765 6.196075 5.522400 4.182065 3.649513 5.043940 0.984762 0.000000 5.272399 5.570204 5.381325 3.239347 3.863868 7.595471 7.298886 3.840279 7.243427 4.891968 4.301246 4.664086 3.979015 6.909955 6.562495 7.706153 6.140629 5.537814 5.708452 5.448360 5.838114 5.763600 6.619709 6.116643 6.035193 3.470391 3.897146 2.499516 6.671017 7.510453 6.989634 4.978369 4.332319 5.834410 0.964775 1.561833 0.000000 5.656272 3.240847 3.806281 3.942467 4.450566 6.809275 6.344087 4.616112 6.928159 2.742393 1.765386 2.867802 2.971662 5.744001 4.973397 6.467237 3.744585 3.206108 3.294990 6.004220 5.808398 6.534206 7.225282 6.784164 6.669216 3.867279 3.357480 3.353881 5.622233 6.295956 5.986013 5.918409 5.114453 6.463879 2.803545 3.095507 3.498470 0.000000 5.277616 3.676852 2.852404 3.509856 4.033379 5.990554 5.587138 4.067918 6.158806 3.059009 2.185993 1.936129 2.209402 5.183325 4.426109 5.962965 3.229509 2.515395 3.025797 5.291945 4.992791 5.846069 6.588544 6.121027 6.113969 4.317363 3.796501 3.798198 4.679086 5.331962 5.069505 5.991664 5.297224 6.552421 3.111084 3.096339 3.841183 0.973588 0.000000 0.980800 5.575108 4.259349 3.163954 2.250234 3.217485 2.522933 3.592115 2.970931 4.698256 4.959505 4.079669 3.525239 1.797967 2.318581 2.431201 3.638958 3.608243 3.827858 4.602803 4.622714 5.550317 3.169738 3.569591 2.338903 4.477535 4.376083 4.538846 4.672892 5.544809 4.064351 3.184530 3.465003 3.482941 5.001412 4.309966 5.770170 5.553106 5.109811 0.000000 5.269355 3.649183 4.008573 3.392615 3.958094 6.830550 6.397095 4.114993 6.809598 3.034962 2.163300 3.082957 2.870405 5.830065 5.177866 6.592503 4.214824 3.638443 3.744883 5.643629 5.606382 6.144900 6.855507 6.396129 6.268340 3.343049 3.067012 2.651837 5.724075 6.477394 6.072085 5.378574 4.576983 6.019725 1.839137 2.242187 2.523783 0.979412 1.535734 5.332020 0.000000 0.984470 5.633634 5.199473 3.120353 2.199195 4.637411 4.053936 3.719674 4.187535 4.765210 5.041295 4.832731 4.073116 3.265608 3.615788 3.745145 4.621998 4.559081 4.504800 5.061225 5.345610 5.919334 3.704466 4.053390 2.729124 3.605293 3.830174 3.703606 5.793556 6.725964 5.327775 1.763173 2.236741 2.297704 4.408385 3.829176 5.063666 5.653674 5.438323 1.574689 5.202634 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5204,2.1935,-.1127;4.0649,-1.1376,-1.9419;-1.2308,-2.3007,-.1211;-.2337,.0791,1.6108;-.3343,.8515,1.0063;-3.3511,.2623,-1.5057;-2.4977,.4675,-1.9414;-1.1228,-.0885,1.984;-3.3809,.8763,-.7414;3.2897,-.8233,-1.4601;3.1013,-1.5091,-.774;-.2681,-2.1406,-.051;-.2088,-1.3411,.5194;-.8536,.9393,-2.5616;-.2406,.1617,-2.6087;-.7729,1.4044,-3.4031;.7002,-1.2629,-2.4856;.3417,-1.6214,-1.6417;1.6311,-1.0527,-2.2728;-2.8818,-.5091,2.222;-3.0477,-1.1667,1.5114;-3.2915,-.8564,3.0233;-3.1808,1.9054,.7869;-3.1229,1.1423,1.3936;-2.2528,2.1291,.5832;3.5899,1.1759,.5031;3.5483,.5569,-.2538;3.1946,.6686,1.2414;-3.0551,-2.0356,-.0769;-3.728,-2.6918,-.2952;-3.211,-1.2627,-.6756;1.9557,3.3431,.1666;2.5634,2.5683,.2458;2.2467,3.8164,-.6224;2.3095,-.447,2.3906;1.3585,-.2337,2.2498;2.4492,-.4565,3.3452;2.5112,-2.5378,.5338;1.5697,-2.6345,.3059;-.5744,1.8118,-1.0145;2.5063,-1.8922,1.2703;.3485,2.6526,-.0549; 0.3895696 0.2502864 0.2345808 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74618924509 -1070.74618925 1 1.067090229047e+03 -5.109660477308e+03 1.682578245086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.04D+01 1.50D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.83D+00 1.63D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.93D-02 1.41D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.25D-05 5.99D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.62D-08 1.82D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.87D-11 6.07D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.52D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.64D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.567 1.516 156.970 -1.664 -1.232 157.181 146.569 2.378 144.353 -2.525 -1.597 146.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14583.200S Tue Nov 5 10:13:26 2024 -19.13126 -19.12926 -19.12868 -19.12835 -19.12703 -19.12122 -19.11912 -19.11889 -19.11636 -19.11549 -19.11461 -19.11363 -19.11342 -19.11272 -1.03001 -1.02483 -1.02073 -1.01872 -1.01503 -1.01316 -1.01085 -1.00692 -1.00370 -1.00117 -0.99643 -0.99407 -0.98922 -0.98835 -0.55050 -0.54408 -0.54062 -0.53812 -0.53626 -0.53428 -0.53300 -0.52988 -0.52809 -0.52160 -0.52125 -0.51995 -0.51952 -0.51651 -0.44928 -0.43903 -0.42821 -0.42393 -0.41784 -0.40992 -0.39959 -0.39891 -0.39527 -0.39027 -0.38322 -0.37849 -0.37466 -0.36296 -0.33249 -0.33001 -0.32872 -0.32734 -0.32512 -0.32258 -0.32149 -0.32032 -0.31896 -0.31843 -0.31750 -0.31501 -0.31403 -0.31295 -0.00035 0.02672 0.03748 0.04141 0.05939 0.06259 0.07382 0.07790 0.09089 0.09869 0.10534 0.10769 0.10955 0.11528 0.11786 0.11951 0.13208 0.13443 0.14095 0.14538 0.15143 0.15586 0.15774 0.16160 0.16575 0.17465 0.17656 0.18163 0.18452 0.19174 0.19345 0.19803 0.19911 0.21156 0.21370 0.21496 0.22247 0.22336 0.22944 0.23328 0.23454 0.23948 0.24285 0.24737 0.25119 0.25831 0.25906 0.26396 0.26572 0.26769 0.26917 0.27275 0.27727 0.27783 0.28134 0.28449 0.28727 0.28937 0.29135 0.29359 0.30020 0.30360 0.30735 0.30852 0.31290 0.32066 0.32687 0.34335 0.36036 0.36492 0.37742 0.38563 0.41866 0.42443 0.44382 0.45318 0.45931 0.47033 0.47407 0.48511 0.49681 0.50315 0.50833 0.52251 0.52585 0.53388 0.53679 0.54657 0.55442 0.55882 0.56876 0.57790 0.58085 0.59001 0.59216 0.60442 0.61289 0.62358 0.62690 0.63222 0.63770 0.64564 0.64953 0.65513 0.65717 0.66444 0.67297 0.68206 0.68951 0.69967 0.71750 0.72609 0.94378 0.95004 0.95819 0.96485 0.96634 0.97361 0.97878 0.98651 0.99131 0.99904 1.01189 1.02434 1.02687 1.03201 1.03905 1.04602 1.04808 1.05075 1.05555 1.05741 1.06130 1.06994 1.07249 1.07614 1.08016 1.08437 1.09496 1.10336 1.10480 1.11475 1.11713 1.12476 1.12608 1.12892 1.13196 1.14995 1.15333 1.16219 1.17574 1.18141 1.19306 1.20993 1.24703 1.26102 1.26557 1.27705 1.28624 1.28821 1.29678 1.30291 1.30753 1.31779 1.32093 1.32421 1.32982 1.34773 1.35156 1.35633 1.36275 1.37105 1.37687 1.39748 1.40541 1.40644 1.41512 1.41745 1.42961 1.43109 1.44078 1.45197 1.45917 1.47069 1.47249 1.48211 1.50174 1.51029 1.51763 1.52590 1.53324 1.53882 1.55066 1.56467 1.56816 1.58251 1.59124 1.59661 1.61687 1.62285 1.63480 1.64380 1.65594 1.66675 1.67897 1.68618 1.69140 1.70176 1.71786 1.72713 1.74213 1.75370 1.76127 1.76601 1.76876 1.78415 1.78866 1.79790 1.81422 1.82445 1.83616 1.84685 1.85886 1.88893 2.03082 2.03527 2.04688 2.05127 2.05703 2.06144 2.16416 2.21249 2.22064 2.23729 2.25503 2.27190 2.28125 2.29375 2.33090 2.33699 2.34601 2.36173 2.36900 2.38479 2.39076 2.39857 2.41675 2.42676 2.43738 2.45302 2.47369 2.48846 2.52773 2.55605 2.56136 2.57458 2.58688 2.59568 2.66601 2.68127 2.69152 2.69451 2.70312 2.71666 2.72864 2.73414 2.74190 2.75561 2.76663 2.77412 2.78528 2.79260 2.81323 2.81994 2.83226 2.85142 2.86439 2.87644 2.90032 2.93697 3.06741 3.06801 3.07442 3.08670 3.08813 3.09376 3.09642 3.09929 3.10502 3.11375 3.11646 3.12704 3.12734 3.13241 3.13726 3.14103 3.14602 3.15251 3.15967 3.16250 3.16988 3.17353 3.17877 3.18718 3.18751 3.19841 3.21209 3.22078 3.29905 3.30673 3.31229 3.31343 3.32068 3.32495 3.33102 3.34531 3.35185 3.35620 3.36174 3.36958 3.39595 3.41772 3.68605 3.69618 3.70392 3.70848 3.71266 3.72795 3.72913 3.73257 3.74728 3.75892 3.76073 3.76447 3.78774 3.81099 3.90841 3.91105 3.91296 3.92240 3.92591 3.93037 3.93994 3.94580 3.95536 3.95948 3.96038 3.97649 3.98267 4.03435 4.99345 5.01477 5.02431 5.02854 5.03228 5.03538 5.03733 5.04248 5.04887 5.06509 5.07569 5.08708 5.09363 5.12442 5.36960 5.39022 5.40711 5.43061 5.44036 5.45127 5.45903 5.46441 5.47338 5.48983 5.49461 5.51429 5.54824 5.59257 5.65383 5.66022 5.66490 5.67072 5.67624 5.67727 5.68513 5.69861 5.73193 5.74836 5.75461 5.77102 5.78373 5.80620 49.88273 49.90324 49.91186 49.91417 49.91981 49.92576 49.92979 49.93744 49.93971 49.94978 49.95636 49.95878 49.96915 49.98929 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 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 H H -0.874745 0.340794 0.435287 -0.822900 0.414257 -0.763724 0.394455 0.416549 0.363289 -0.755557 0.404515 -0.835834 0.386403 -0.784385 0.427714 0.348844 -0.775167 0.393943 0.381652 -0.764894 0.392180 0.373058 -0.730350 0.375500 0.366214 -0.754783 0.380307 0.373377 -0.762072 0.357912 0.409847 -0.760774 0.427581 0.318367 -0.754493 0.407755 0.353486 -0.714690 0.359661 0.408282 0.373868 0.469272 -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 O O O O O O O O O O O O O O 0.002809 0.007906 -0.005980 -0.010248 -0.014144 -0.007827 0.000429 0.000344 0.011364 -0.001099 0.005687 -0.014827 0.006747 0.018839 0.00000 -1.28147813e-01 -1.42126945e+00 5.44338938e-01 1.58566667e+02 1.51638566e+00 1.56970000e+02 -1.66385378e+00 -1.23233386e+00 1.57180634e+02 0.0004 0.0006 0.0010 1.8494 8.4904 13.9099 37.1070 40.0957 42.4565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0730 40.0275 42.3484 45.2428 53.0447 55.2899 60.0252 62.9860 66.5937 72.0581 74.9526 82.5226 87.8481 103.7138 135.0269 145.1862 154.3131 164.6379 174.4545 178.5707 180.2510 184.6043 189.1213 190.6962 195.8578 208.8848 210.1569 212.7188 225.8226 229.6407 233.1611 242.8300 252.7003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF238/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 14H2O CONF238 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1289.2767623425 42 42 42 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) -0.0448257204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.955422 0.000000 4.550036 5.719465 0.000000 2.742819 5.707911 3.107635 0.000000 1.757161 5.656957 3.465752 0.985963 0.000000 3.699028 7.559521 3.603017 4.411783 3.969660 0.000000 3.198881 6.756020 3.547078 4.230175 3.676485 0.979911 0.000000 3.156980 6.589815 3.055691 0.978697 1.568869 4.155273 4.196227 0.000000 3.211371 7.806225 3.886053 4.009118 3.512398 0.980859 1.545067 3.668479 0.000000 5.043169 0.965305 4.940700 4.760192 4.692704 6.729084 5.949110 5.645545 6.921172 0.000000 5.221400 1.558995 4.451943 4.396836 4.532673 6.730966 6.051296 5.240977 6.907252 0.988165 0.000000 4.341864 4.832818 0.978448 2.773069 3.174108 4.170706 3.917534 3.013792 4.389545 4.047056 3.503452 0.000000 3.604146 4.935949 1.541310 1.791323 2.249522 4.067637 3.816487 2.132977 4.070480 4.052885 3.557763 0.983896 0.000000 2.771531 5.374871 4.073847 4.305028 3.606579 2.794753 1.819405 4.668163 3.115215 4.635445 4.983103 4.016454 3.886978 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0.3895696 0.2502864 0.2345808 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74618924507 -1070.74618924503 0.000000000041 -1070.74618925 2 1.067090258301e+03 -5.109660531257e+03 1.682578269781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT286S Tue Nov 5 10:14:03 2024 -19.13126 -19.12926 -19.12868 -19.12835 -19.12703 -19.12122 -19.11913 -19.11889 -19.11636 -19.11549 -19.11461 -19.11364 -19.11342 -19.11272 -1.03001 -1.02483 -1.02073 -1.01872 -1.01503 -1.01316 -1.01085 -1.00692 -1.00370 -1.00117 -0.99643 -0.99407 -0.98922 -0.98835 -0.55050 -0.54408 -0.54062 -0.53812 -0.53626 -0.53428 -0.53300 -0.52988 -0.52809 -0.52160 -0.52125 -0.51995 -0.51952 -0.51651 -0.44928 -0.43903 -0.42821 -0.42393 -0.41784 -0.40993 -0.39959 -0.39891 -0.39527 -0.39027 -0.38322 -0.37849 -0.37466 -0.36296 -0.33249 -0.33001 -0.32872 -0.32734 -0.32512 -0.32258 -0.32149 -0.32032 -0.31896 -0.31843 -0.31750 -0.31501 -0.31403 -0.31295 -0.00035 0.02672 0.03748 0.04141 0.05939 0.06259 0.07382 0.07790 0.09089 0.09869 0.10534 0.10769 0.10955 0.11528 0.11786 0.11951 0.13208 0.13443 0.14095 0.14538 0.15143 0.15586 0.15774 0.16160 0.16575 0.17465 0.17656 0.18163 0.18452 0.19174 0.19345 0.19803 0.19911 0.21156 0.21370 0.21496 0.22247 0.22336 0.22944 0.23328 0.23454 0.23948 0.24285 0.24737 0.25119 0.25831 0.25906 0.26396 0.26572 0.26769 0.26917 0.27275 0.27727 0.27783 0.28134 0.28449 0.28727 0.28937 0.29135 0.29359 0.30020 0.30360 0.30735 0.30852 0.31290 0.32066 0.32686 0.34335 0.36036 0.36492 0.37742 0.38563 0.41866 0.42443 0.44382 0.45318 0.45931 0.47033 0.47407 0.48511 0.49681 0.50315 0.50833 0.52251 0.52585 0.53388 0.53679 0.54657 0.55442 0.55882 0.56876 0.57790 0.58085 0.59001 0.59216 0.60442 0.61289 0.62358 0.62690 0.63222 0.63770 0.64564 0.64953 0.65513 0.65717 0.66444 0.67297 0.68206 0.68951 0.69967 0.71750 0.72609 0.94378 0.95004 0.95819 0.96485 0.96634 0.97361 0.97878 0.98651 0.99131 0.99904 1.01189 1.02434 1.02687 1.03201 1.03905 1.04602 1.04807 1.05075 1.05555 1.05741 1.06130 1.06994 1.07249 1.07614 1.08016 1.08437 1.09496 1.10336 1.10480 1.11475 1.11713 1.12476 1.12608 1.12892 1.13196 1.14995 1.15332 1.16219 1.17574 1.18141 1.19306 1.20993 1.24703 1.26102 1.26557 1.27705 1.28624 1.28821 1.29678 1.30291 1.30753 1.31779 1.32093 1.32421 1.32982 1.34773 1.35156 1.35633 1.36275 1.37105 1.37687 1.39748 1.40541 1.40644 1.41512 1.41745 1.42961 1.43109 1.44078 1.45197 1.45917 1.47069 1.47249 1.48211 1.50174 1.51029 1.51763 1.52590 1.53323 1.53882 1.55066 1.56467 1.56816 1.58251 1.59124 1.59661 1.61687 1.62285 1.63480 1.64380 1.65594 1.66675 1.67897 1.68618 1.69140 1.70176 1.71786 1.72713 1.74213 1.75370 1.76127 1.76601 1.76876 1.78415 1.78866 1.79790 1.81422 1.82445 1.83616 1.84685 1.85886 1.88893 2.03082 2.03527 2.04688 2.05127 2.05703 2.06144 2.16416 2.21249 2.22064 2.23729 2.25503 2.27190 2.28125 2.29375 2.33090 2.33699 2.34601 2.36173 2.36900 2.38479 2.39076 2.39857 2.41675 2.42676 2.43738 2.45301 2.47369 2.48846 2.52773 2.55605 2.56136 2.57458 2.58688 2.59568 2.66601 2.68127 2.69152 2.69451 2.70312 2.71666 2.72864 2.73414 2.74190 2.75561 2.76663 2.77412 2.78528 2.79260 2.81323 2.81994 2.83226 2.85142 2.86439 2.87644 2.90032 2.93697 3.06741 3.06801 3.07442 3.08670 3.08812 3.09376 3.09642 3.09929 3.10502 3.11375 3.11646 3.12704 3.12734 3.13241 3.13726 3.14103 3.14602 3.15251 3.15967 3.16250 3.16988 3.17353 3.17877 3.18718 3.18751 3.19841 3.21209 3.22078 3.29905 3.30673 3.31229 3.31343 3.32068 3.32495 3.33102 3.34532 3.35185 3.35620 3.36174 3.36958 3.39595 3.41772 3.68605 3.69618 3.70392 3.70848 3.71266 3.72795 3.72913 3.73257 3.74728 3.75892 3.76073 3.76447 3.78774 3.81099 3.90841 3.91105 3.91296 3.92240 3.92591 3.93037 3.93994 3.94580 3.95536 3.95948 3.96038 3.97649 3.98267 4.03435 4.99345 5.01477 5.02431 5.02854 5.03228 5.03538 5.03733 5.04248 5.04887 5.06509 5.07569 5.08708 5.09363 5.12442 5.36960 5.39022 5.40711 5.43061 5.44036 5.45127 5.45903 5.46441 5.47338 5.48983 5.49461 5.51429 5.54824 5.59257 5.65383 5.66022 5.66490 5.67072 5.67624 5.67726 5.68513 5.69861 5.73193 5.74836 5.75461 5.77102 5.78373 5.80620 49.88273 49.90324 49.91185 49.91417 49.91981 49.92576 49.92979 49.93744 49.93971 49.94978 49.95636 49.95878 49.96915 49.98929 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 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 H H -0.874745 0.340795 0.435287 -0.822901 0.414257 -0.763723 0.394454 0.416549 0.363289 -0.755558 0.404515 -0.835834 0.386403 -0.784386 0.427714 0.348844 -0.775166 0.393943 0.381652 -0.764895 0.392180 0.373058 -0.730350 0.375500 0.366214 -0.754783 0.380307 0.373377 -0.762071 0.357912 0.409847 -0.760775 0.427581 0.318367 -0.754494 0.407755 0.353486 -0.714690 0.359661 0.408282 0.373868 0.469272 -0.00000 -0.3257 -3.6125 1.3836 3.8821 -101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521 -6.1786 -14.5251 20.7037 21.5594 -17.0849 -18.4521 12.0972 -5.4352 60.5030 -30.4452 -114.8502 4.0083 16.8031 12.7766 -45.9831 8.0055 -3504.6230 -1851.4106 -1041.8856 254.2265 -377.7825 277.5807 -128.9400 -27.9801 -189.0095 -876.6847 -617.4289 -508.0776 -46.5158 -68.8478 23.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7461892 RMSD=7.665e-09 Dipole=1.1265249,1.0006413,-0.249797 Quadrupole=-16.1926467,29.4701822,-13.2775355,4.9988398,9.3859767,5.2176033 PG=C01 [X(H28O14)] 0 -1.9967693255 -0.6878787626 0.8432920392 0 1.674191344 -2.7259081894 -3.3801579957 0 2.2038485581 1.0604679444 0.8736756788 0 -0.6648492478 1.4414755033 -0.258931429 0 -1.1606575024 0.6842331132 0.1320683509 0 0.3695143619 -0.3009328734 3.6599887367 0 0.3195676871 -1.042075673 3.0208972386 0 -0.6263295444 2.1271588725 0.4383500984 0 -0.4805189864 0.1735291836 3.5399317299 0 1.222135714 -2.1459034856 -2.7548141717 0 1.6136811605 -1.2482731993 -2.8868044858 0 2.0087569852 0.7417545938 -0.030604111 0 1.0550687149 0.9531308742 -0.1482926379 0 0.0722185947 -2.3031572964 1.732982026 0 0.8001029565 -2.2901978941 1.0601103718 0 -0.054888913 -3.2264375851 1.9827415262 0 2.0608337555 -2.0207508297 -0.0656731302 0 2.0937956478 -1.0371606486 -0.0397892997 0 1.7677331564 -2.2202156068 -0.9768856969 0 -0.2844878367 3.0741684567 1.9595242359 0 0.5906559855 2.727977728 2.2409037701 0 -0.2453089106 4.0339352513 2.0482709178 0 -2.0008356836 1.1011435402 3.0271538589 0 -1.5135049206 1.8716024925 2.6769238104 0 -2.154334437 0.5322238353 2.2490227525 0 -1.362029981 -1.1972667808 -3.3574580422 0 -0.5085306171 -1.6393065496 -3.1732536239 0 -1.1512562728 -0.2438001856 -3.2855865364 0 1.9797464648 1.6282673612 2.6137387055 0 2.6843888461 1.8858220629 3.2204164574 0 1.4824547975 0.8946885321 3.0550460361 0 -3.2211971767 -1.6694130045 -1.4079224977 0 -2.5420348107 -1.5446439984 -2.1142720947 0 -3.3796200655 -2.6205613919 -1.370979037 0 -0.5141125288 1.4417137609 -2.9663758016 0 -0.6409616467 1.5684520696 -1.9980765628 0 -0.8569415794 2.2359833226 -3.3934531746 0 2.1057191035 0.447150033 -2.8815857666 0 2.2990306843 0.5987452594 -1.9395008706 0 -1.3109108321 -1.3330561547 1.1177255982 0 1.2359419846 0.8781090076 -3.0120107202 0 -2.4636071823 -1.0864628501 0.0736328562 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9968,-.6879,.8433;1.6742,-2.7259,-3.3802;2.2038,1.0605,.8737;-.6648,1.4415,-.2589;-1.1607,.6842,.1321;.3695,-.3009,3.66;.3196,-1.0421,3.0209;-.6263,2.1272,.4384;-.4805,.1735,3.5399;1.2221,-2.1459,-2.7548;1.6137,-1.2483,-2.8868;2.0088,.7418,-.0306;1.0551,.9531,-.1483;.0722,-2.3032,1.733;.8001,-2.2902,1.0601;-.0549,-3.2264,1.9827;2.0608,-2.0208,-.0657;2.0938,-1.0372,-.0398;1.7677,-2.2202,-.9769;-.2845,3.0742,1.9595;.5907,2.728,2.2409;-.2453,4.0339,2.0483;-2.0008,1.1011,3.0272;-1.5135,1.8716,2.6769;-2.1543,.5322,2.249;-1.362,-1.1973,-3.3575;-.5085,-1.6393,-3.1733;-1.1513,-.2438,-3.2856;1.9797,1.6283,2.6137;2.6844,1.8858,3.2204;1.4825,.8947,3.055;-3.2212,-1.6694,-1.4079;-2.542,-1.5446,-2.1143;-3.3796,-2.6206,-1.371;-.5141,1.4417,-2.9664;-.641,1.5685,-1.9981;-.8569,2.236,-3.3935;2.1057,.4471,-2.8816;2.299,.5987,-1.9395;-1.3109,-1.3331,1.1177;1.2359,.8781,-3.012;-2.4636,-1.0865,.0736; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF238/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 14H2O CONF238 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1289.2767623425 42 42 42 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) -0.0448257204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.955422 0.000000 4.550036 5.719465 0.000000 2.742819 5.707911 3.107635 0.000000 1.757161 5.656957 3.465752 0.985963 0.000000 3.699028 7.559521 3.603017 4.411783 3.969660 0.000000 3.198881 6.756020 3.547078 4.230175 3.676485 0.979911 0.000000 3.156980 6.589815 3.055691 0.978697 1.568869 4.155273 4.196227 0.000000 3.211371 7.806225 3.886053 4.009118 3.512398 0.980859 1.545067 3.668479 0.000000 5.043169 0.965305 4.940700 4.760192 4.692704 6.729084 5.949110 5.645545 6.921172 0.000000 5.221400 1.558995 4.451943 4.396836 4.532673 6.730966 6.051296 5.240977 6.907252 0.988165 0.000000 4.341864 4.832818 0.978448 2.773069 3.174108 4.170706 3.917534 3.013792 4.389545 4.047056 3.503452 0.000000 3.604146 4.935949 1.541310 1.791323 2.249522 4.067637 3.816487 2.132977 4.070480 4.052885 3.557763 0.983896 0.000000 2.771531 5.374871 4.073847 4.305028 3.606579 2.794753 1.819405 4.668163 3.115215 4.635445 4.983103 4.016454 3.886978 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5204,2.1935,-.1127;4.0649,-1.1376,-1.9419;-1.2308,-2.3007,-.1211;-.2337,.0791,1.6108;-.3343,.8515,1.0063;-3.3511,.2623,-1.5057;-2.4977,.4675,-1.9414;-1.1228,-.0885,1.984;-3.3809,.8763,-.7414;3.2897,-.8233,-1.4601;3.1013,-1.5091,-.774;-.2681,-2.1406,-.051;-.2088,-1.3411,.5194;-.8536,.9393,-2.5616;-.2406,.1617,-2.6087;-.7729,1.4044,-3.4031;.7002,-1.2629,-2.4856;.3417,-1.6214,-1.6417;1.6311,-1.0527,-2.2728;-2.8818,-.5091,2.222;-3.0477,-1.1667,1.5114;-3.2915,-.8564,3.0233;-3.1808,1.9054,.7869;-3.1229,1.1423,1.3936;-2.2528,2.1291,.5832;3.5899,1.1759,.5031;3.5483,.5569,-.2538;3.1946,.6686,1.2414;-3.0551,-2.0356,-.0769;-3.728,-2.6918,-.2952;-3.211,-1.2627,-.6756;1.9557,3.3431,.1666;2.5634,2.5683,.2458;2.2467,3.8164,-.6224;2.3095,-.447,2.3906;1.3585,-.2337,2.2498;2.4492,-.4565,3.3452;2.5112,-2.5378,.5338;1.5697,-2.6345,.3059;-.5744,1.8118,-1.0145;2.5063,-1.8922,1.2703;.3485,2.6526,-.0549; 0.3895696 0.2502864 0.2345808 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= 476 RedAO= T EigKep= 1.76D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74618924507 -1070.74618924507 0.000000000006 -1070.74618925 2 1.067090258301e+03 -5.109660531257e+03 1.682578269781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10163.400S Tue Nov 5 10:38:15 2024 -19.13126 -19.12926 -19.12868 -19.12835 -19.12703 -19.12122 -19.11913 -19.11889 -19.11636 -19.11549 -19.11461 -19.11364 -19.11342 -19.11272 -1.03001 -1.02483 -1.02073 -1.01872 -1.01503 -1.01316 -1.01085 -1.00692 -1.00370 -1.00117 -0.99643 -0.99407 -0.98922 -0.98835 -0.55050 -0.54408 -0.54062 -0.53812 -0.53626 -0.53428 -0.53300 -0.52988 -0.52809 -0.52160 -0.52125 -0.51995 -0.51952 -0.51651 -0.44928 -0.43903 -0.42821 -0.42393 -0.41784 -0.40993 -0.39959 -0.39891 -0.39527 -0.39027 -0.38322 -0.37849 -0.37466 -0.36296 -0.33249 -0.33001 -0.32872 -0.32734 -0.32512 -0.32258 -0.32149 -0.32032 -0.31896 -0.31843 -0.31750 -0.31501 -0.31403 -0.31295 -0.00035 0.02672 0.03748 0.04141 0.05939 0.06259 0.07382 0.07790 0.09089 0.09869 0.10534 0.10769 0.10955 0.11528 0.11786 0.11951 0.13208 0.13443 0.14095 0.14538 0.15143 0.15586 0.15774 0.16160 0.16575 0.17465 0.17656 0.18163 0.18452 0.19174 0.19345 0.19803 0.19911 0.21156 0.21370 0.21496 0.22247 0.22336 0.22944 0.23328 0.23454 0.23948 0.24285 0.24737 0.25119 0.25831 0.25906 0.26396 0.26572 0.26769 0.26917 0.27275 0.27727 0.27783 0.28134 0.28449 0.28727 0.28937 0.29135 0.29359 0.30020 0.30360 0.30735 0.30852 0.31290 0.32066 0.32686 0.34335 0.36036 0.36492 0.37742 0.38563 0.41866 0.42443 0.44382 0.45318 0.45931 0.47033 0.47407 0.48511 0.49681 0.50315 0.50833 0.52251 0.52585 0.53388 0.53679 0.54657 0.55442 0.55882 0.56876 0.57790 0.58085 0.59001 0.59216 0.60442 0.61289 0.62358 0.62690 0.63222 0.63770 0.64564 0.64953 0.65513 0.65717 0.66444 0.67297 0.68206 0.68951 0.69967 0.71750 0.72609 0.94378 0.95004 0.95819 0.96485 0.96634 0.97361 0.97878 0.98651 0.99131 0.99904 1.01189 1.02434 1.02687 1.03201 1.03905 1.04602 1.04807 1.05075 1.05555 1.05741 1.06130 1.06994 1.07249 1.07614 1.08016 1.08437 1.09496 1.10336 1.10480 1.11475 1.11713 1.12476 1.12608 1.12892 1.13196 1.14995 1.15332 1.16219 1.17574 1.18141 1.19306 1.20993 1.24703 1.26102 1.26557 1.27705 1.28624 1.28821 1.29678 1.30291 1.30753 1.31779 1.32093 1.32421 1.32982 1.34773 1.35156 1.35633 1.36275 1.37105 1.37687 1.39748 1.40541 1.40644 1.41512 1.41745 1.42961 1.43109 1.44078 1.45197 1.45917 1.47069 1.47249 1.48211 1.50174 1.51029 1.51763 1.52590 1.53323 1.53882 1.55066 1.56467 1.56816 1.58251 1.59124 1.59661 1.61687 1.62285 1.63480 1.64380 1.65594 1.66675 1.67897 1.68618 1.69140 1.70176 1.71786 1.72713 1.74213 1.75370 1.76127 1.76601 1.76876 1.78415 1.78866 1.79790 1.81422 1.82445 1.83616 1.84685 1.85886 1.88893 2.03082 2.03527 2.04688 2.05127 2.05703 2.06144 2.16416 2.21249 2.22064 2.23729 2.25503 2.27190 2.28125 2.29375 2.33090 2.33699 2.34601 2.36173 2.36900 2.38479 2.39076 2.39857 2.41675 2.42676 2.43738 2.45301 2.47369 2.48846 2.52773 2.55605 2.56136 2.57458 2.58688 2.59568 2.66601 2.68127 2.69152 2.69451 2.70312 2.71666 2.72864 2.73414 2.74190 2.75561 2.76663 2.77412 2.78528 2.79260 2.81323 2.81994 2.83226 2.85142 2.86439 2.87644 2.90032 2.93697 3.06741 3.06801 3.07442 3.08670 3.08812 3.09376 3.09642 3.09929 3.10502 3.11375 3.11646 3.12704 3.12734 3.13241 3.13726 3.14103 3.14602 3.15251 3.15967 3.16250 3.16988 3.17353 3.17877 3.18718 3.18751 3.19841 3.21209 3.22078 3.29905 3.30673 3.31229 3.31343 3.32068 3.32495 3.33102 3.34532 3.35185 3.35620 3.36174 3.36958 3.39595 3.41772 3.68605 3.69618 3.70392 3.70848 3.71266 3.72795 3.72913 3.73257 3.74728 3.75892 3.76073 3.76447 3.78774 3.81099 3.90841 3.91105 3.91296 3.92240 3.92591 3.93037 3.93994 3.94580 3.95536 3.95948 3.96038 3.97649 3.98267 4.03435 4.99345 5.01477 5.02431 5.02854 5.03228 5.03538 5.03733 5.04248 5.04887 5.06509 5.07569 5.08708 5.09363 5.12442 5.36960 5.39022 5.40711 5.43061 5.44036 5.45127 5.45903 5.46441 5.47338 5.48983 5.49461 5.51429 5.54824 5.59257 5.65383 5.66022 5.66490 5.67072 5.67624 5.67726 5.68513 5.69861 5.73193 5.74836 5.75461 5.77102 5.78373 5.80620 49.88273 49.90324 49.91185 49.91417 49.91981 49.92576 49.92979 49.93744 49.93971 49.94978 49.95636 49.95878 49.96915 49.98929 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 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 H H -0.874745 0.340795 0.435287 -0.822901 0.414257 -0.763723 0.394454 0.416549 0.363289 -0.755558 0.404515 -0.835834 0.386403 -0.784386 0.427714 0.348844 -0.775166 0.393943 0.381652 -0.764895 0.392180 0.373058 -0.730350 0.375500 0.366214 -0.754783 0.380307 0.373377 -0.762071 0.357912 0.409847 -0.760775 0.427581 0.318367 -0.754494 0.407755 0.353486 -0.714690 0.359661 0.408282 0.373868 0.469272 -0.00000 -0.3257 -3.6125 1.3836 3.8821 -101.8561 -110.2026 -74.9738 21.5594 -17.0849 -18.4521 -6.1786 -14.5251 20.7037 21.5594 -17.0849 -18.4521 12.0972 -5.4352 60.5030 -30.4452 -114.8502 4.0083 16.8031 12.7766 -45.9831 8.0055 -3504.6230 -1851.4106 -1041.8856 254.2265 -377.7825 277.5807 -128.9400 -27.9801 -189.0095 -876.6847 -617.4289 -508.0776 -46.5158 -68.8478 23.4955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7461892 RMSD=7.665e-09 Dipole=1.1265249,1.0006413,-0.249797 Quadrupole=-16.1926467,29.4701822,-13.2775355,4.9988398,9.3859767,5.2176033 PG=C01 [X(H28O14)] 0 -1.9967693255 -0.6878787626 0.8432920392 0 1.674191344 -2.7259081894 -3.3801579957 0 2.2038485581 1.0604679444 0.8736756788 0 -0.6648492478 1.4414755033 -0.258931429 0 -1.1606575024 0.6842331132 0.1320683509 0 0.3695143619 -0.3009328734 3.6599887367 0 0.3195676871 -1.042075673 3.0208972386 0 -0.6263295444 2.1271588725 0.4383500984 0 -0.4805189864 0.1735291836 3.5399317299 0 1.222135714 -2.1459034856 -2.7548141717 0 1.6136811605 -1.2482731993 -2.8868044858 0 2.0087569852 0.7417545938 -0.030604111 0 1.0550687149 0.9531308742 -0.1482926379 0 0.0722185947 -2.3031572964 1.732982026 0 0.8001029565 -2.2901978941 1.0601103718 0 -0.054888913 -3.2264375851 1.9827415262 0 2.0608337555 -2.0207508297 -0.0656731302 0 2.0937956478 -1.0371606486 -0.0397892997 0 1.7677331564 -2.2202156068 -0.9768856969 0 -0.2844878367 3.0741684567 1.9595242359 0 0.5906559855 2.727977728 2.2409037701 0 -0.2453089106 4.0339352513 2.0482709178 0 -2.0008356836 1.1011435402 3.0271538589 0 -1.5135049206 1.8716024925 2.6769238104 0 -2.154334437 0.5322238353 2.2490227525 0 -1.362029981 -1.1972667808 -3.3574580422 0 -0.5085306171 -1.6393065496 -3.1732536239 0 -1.1512562728 -0.2438001856 -3.2855865364 0 1.9797464648 1.6282673612 2.6137387055 0 2.6843888461 1.8858220629 3.2204164574 0 1.4824547975 0.8946885321 3.0550460361 0 -3.2211971767 -1.6694130045 -1.4079224977 0 -2.5420348107 -1.5446439984 -2.1142720947 0 -3.3796200655 -2.6205613919 -1.370979037 0 -0.5141125288 1.4417137609 -2.9663758016 0 -0.6409616467 1.5684520696 -1.9980765628 0 -0.8569415794 2.2359833226 -3.3934531746 0 2.1057191035 0.447150033 -2.8815857666 0 2.2990306843 0.5987452594 -1.9395008706 0 -1.3109108321 -1.3330561547 1.1177255982 0 1.2359419846 0.8781090076 -3.0120107202 0 -2.4636071823 -1.0864628501 0.0736328562 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9968,-.6879,.8433;1.6742,-2.7259,-3.3802;2.2038,1.0605,.8737;-.6648,1.4415,-.2589;-1.1607,.6842,.1321;.3695,-.3009,3.66;.3196,-1.0421,3.0209;-.6263,2.1272,.4384;-.4805,.1735,3.5399;1.2221,-2.1459,-2.7548;1.6137,-1.2483,-2.8868;2.0088,.7418,-.0306;1.0551,.9531,-.1483;.0722,-2.3032,1.733;.8001,-2.2902,1.0601;-.0549,-3.2264,1.9827;2.0608,-2.0208,-.0657;2.0938,-1.0372,-.0398;1.7677,-2.2202,-.9769;-.2845,3.0742,1.9595;.5907,2.728,2.2409;-.2453,4.0339,2.0483;-2.0008,1.1011,3.0272;-1.5135,1.8716,2.6769;-2.1543,.5322,2.249;-1.362,-1.1973,-3.3575;-.5085,-1.6393,-3.1733;-1.1513,-.2438,-3.2856;1.9797,1.6283,2.6137;2.6844,1.8858,3.2204;1.4825,.8947,3.055;-3.2212,-1.6694,-1.4079;-2.542,-1.5446,-2.1143;-3.3796,-2.6206,-1.371;-.5141,1.4417,-2.9664;-.641,1.5685,-1.9981;-.8569,2.236,-3.3935;2.1057,.4471,-2.8816;2.299,.5987,-1.9395;-1.3109,-1.3331,1.1177;1.2359,.8781,-3.012;-2.4636,-1.0865,.0736; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF238/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 14H2O CONF238 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1289.2767623425 42 42 42 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) -0.0448257204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.955422 0.000000 4.550036 5.719465 0.000000 2.742819 5.707911 3.107635 0.000000 1.757161 5.656957 3.465752 0.985963 0.000000 3.699028 7.559521 3.603017 4.411783 3.969660 0.000000 3.198881 6.756020 3.547078 4.230175 3.676485 0.979911 0.000000 3.156980 6.589815 3.055691 0.978697 1.568869 4.155273 4.196227 0.000000 3.211371 7.806225 3.886053 4.009118 3.512398 0.980859 1.545067 3.668479 0.000000 5.043169 0.965305 4.940700 4.760192 4.692704 6.729084 5.949110 5.645545 6.921172 0.000000 5.221400 1.558995 4.451943 4.396836 4.532673 6.730966 6.051296 5.240977 6.907252 0.988165 0.000000 4.341864 4.832818 0.978448 2.773069 3.174108 4.170706 3.917534 3.013792 4.389545 4.047056 3.503452 0.000000 3.604146 4.935949 1.541310 1.791323 2.249522 4.067637 3.816487 2.132977 4.070480 4.052885 3.557763 0.983896 0.000000 2.771531 5.374871 4.073847 4.305028 3.606579 2.794753 1.819405 4.668163 3.115215 4.635445 4.983103 4.016454 3.886978 0.000000 3.230624 4.546411 3.637612 4.220349 3.681451 3.301810 2.373480 4.683411 3.722829 3.840909 4.162410 3.441401 3.470508 0.991332 0.000000 3.393159 5.656937 4.970863 5.214073 4.465541 3.398802 2.447330 5.601132 3.763745 5.024219 5.514503 4.904971 4.821007 0.964874 1.568057 0.000000 4.366567 3.410652 3.224397 4.410636 4.211181 4.438343 3.676510 4.967901 4.926837 2.819673 2.958961 2.763219 3.140440 2.696202 1.711558 3.182132 0.000000 4.199351 3.766431 2.290540 3.715075 3.685675 4.147714 3.537755 4.200073 4.572447 3.059487 2.894922 1.780970 2.247663 2.971908 2.110337 3.674290 0.984483 0.000000 4.453379 2.457680 3.791788 4.454312 4.270957 5.209536 4.412195 5.160823 5.584469 1.861244 2.148533 3.118783 3.356275 3.197660 2.256227 3.618539 0.977754 1.544048 0.000000 4.281458 8.123393 3.380218 2.780631 3.133538 3.835441 4.293584 1.824186 3.309052 7.193334 6.765608 3.828804 3.276599 5.393903 5.546324 6.304831 5.963234 5.153301 6.392544 0.000000 4.507346 7.906659 2.693008 3.079051 3.419236 3.352164 3.859428 2.256377 3.059428 7.007901 6.568907 3.334043 3.012311 5.083216 5.159479 5.994868 5.480159 4.651586 6.018662 0.982293 0.000000 5.178331 8.879629 4.027351 3.495718 3.966132 4.665482 5.199132 2.524444 4.145252 7.963255 7.464083 4.498999 4.000904 6.352871 6.485677 7.263165 6.815151 5.962166 7.233140 0.964657 1.562520 0.000000 2.823096 8.319002 4.724245 3.563572 3.043228 2.825749 3.158750 3.105460 1.853314 7.373060 7.318428 5.055282 4.409526 4.190668 4.818269 4.858545 5.984059 5.544771 6.423852 2.824626 3.159210 3.555468 0.000000 3.185388 8.245408 4.210506 3.086174 2.830307 3.038435 3.459479 2.421487 2.166863 7.288886 7.104083 4.584059 3.927214 4.564446 5.028663 5.347847 5.953835 5.371597 6.392169 1.863145 2.313220 2.584416 0.976606 0.000000 1.868035 7.547232 4.600476 3.055346 2.343501 3.009117 3.032227 2.856073 2.144007 6.603885 6.613988 4.750993 4.027971 3.641871 4.255382 4.313480 5.444551 5.074272 5.776246 3.168851 3.515163 3.993327 0.976074 1.545217 0.000000 4.278863 3.399397 5.976232 4.129151 3.969558 7.283284 6.598126 5.099139 7.087322 2.817979 3.013133 5.117613 4.556898 5.403022 5.038276 5.860365 4.819748 4.793255 4.063123 6.904821 7.110709 7.604896 6.815719 6.771607 5.920432 0.000000 4.387791 2.446996 5.569867 4.243693 4.092586 7.018220 6.277733 5.219561 6.953705 1.851199 2.176865 4.677867 4.279715 4.984889 4.478566 5.413784 4.050209 4.117436 3.216032 6.972263 7.042335 7.714874 6.941332 6.896451 6.068385 0.978668 0.000000 4.237893 3.762042 5.500664 3.498198 3.541426 7.110346 6.524746 4.445751 6.871081 3.087508 2.968648 4.642404 4.017851 5.560924 5.184653 6.152514 4.882921 4.657787 4.213884 6.266689 6.512128 6.897086 6.510096 6.337009 5.678052 0.979127 1.540504 0.000000 4.930689 7.414783 1.844027 3.909093 4.112423 2.722003 3.170600 3.431157 3.004497 6.606035 6.218076 2.789139 2.989926 4.457633 4.377178 5.301515 4.527820 3.762808 5.267671 2.765029 1.810509 3.325337 4.036559 3.502286 4.292430 7.403128 7.096326 6.936127 0.000000 5.847042 8.115179 2.533638 4.849815 5.076031 3.214617 3.768922 4.331165 3.612572 7.355024 6.947454 3.512051 3.856527 5.155913 5.065234 5.930487 5.142812 4.418322 5.942823 3.437477 2.460160 3.817256 4.754408 4.232954 5.117526 8.315490 7.968707 7.847008 0.964838 0.000000 4.416036 7.386294 2.303534 3.986519 3.946408 1.741868 2.259320 3.579532 2.146730 6.562579 6.317839 3.133946 3.232252 3.736688 3.819538 4.527355 4.309663 3.699160 5.102988 3.012040 2.195241 3.722047 3.489515 3.173817 3.742631 7.320354 7.012622 6.959613 0.990045 1.566633 0.000000 2.744194 5.382446 6.487608 4.187209 3.486696 6.360006 5.704824 4.955403 5.948867 4.667373 5.073510 5.921415 5.172123 4.594943 4.758930 4.893510 5.461220 5.524552 5.037718 6.516558 6.868857 7.302696 5.369839 5.669301 4.399847 2.734980 3.236643 3.137300 7.355153 8.302841 6.972593 0.000000 3.127067 4.557896 6.183676 3.985351 3.452845 6.585288 5.900111 4.864971 6.258753 3.865331 4.237289 5.502635 4.800324 4.712858 4.669308 5.079355 5.060616 5.104110 4.508231 6.559403 6.858324 7.329547 5.807525 5.973623 4.847890 1.748884 2.294677 2.235718 7.271036 8.218425 6.990616 0.987805 0.000000 3.248159 5.439569 7.054330 5.010666 4.254952 6.689344 5.955181 5.778852 6.350494 4.828712 5.395735 6.491254 5.825178 4.653011 4.846589 4.761131 5.626912 5.851282 5.177918 7.287115 7.577312 8.111566 5.924163 6.328305 4.954371 3.168996 3.529052 3.778931 7.915386 8.840849 7.455632 0.964959 1.552943 0.000000 4.609447 4.725353 4.720027 2.711637 3.254559 6.908424 6.535417 3.474851 6.628835 3.991280 3.430724 3.933646 3.262305 6.037533 5.645079 6.818818 5.199335 4.637986 4.751275 5.194432 5.476381 5.651420 6.184556 5.747210 5.542372 2.799308 3.087963 1.829974 6.114885 6.978828 6.367342 4.408650 3.709027 5.220968 0.000000 3.873321 5.070662 4.074059 1.743938 2.364201 6.043953 5.738255 2.499708 5.713238 4.223769 3.715803 3.402262 2.583958 5.423908 5.130142 6.259502 4.890425 4.254763 4.604199 4.249336 4.564026 4.754795 5.226909 4.765381 4.626221 3.164974 3.418815 2.280864 5.304765 6.196075 5.522400 4.182065 3.649513 5.043940 0.984762 0.000000 5.272399 5.570204 5.381325 3.239347 3.863868 7.595471 7.298886 3.840279 7.243427 4.891968 4.301246 4.664086 3.979015 6.909955 6.562495 7.706153 6.140629 5.537814 5.708452 5.448360 5.838114 5.763600 6.619709 6.116643 6.035193 3.470391 3.897146 2.499516 6.671017 7.510453 6.989634 4.978369 4.332319 5.834410 0.964775 1.561833 0.000000 5.656272 3.240847 3.806281 3.942467 4.450566 6.809275 6.344087 4.616112 6.928159 2.742393 1.765386 2.867802 2.971662 5.744001 4.973397 6.467237 3.744585 3.206108 3.294990 6.004220 5.808398 6.534206 7.225282 6.784164 6.669216 3.867279 3.357480 3.353881 5.622233 6.295956 5.986013 5.918409 5.114453 6.463879 2.803545 3.095507 3.498470 0.000000 5.277616 3.676852 2.852404 3.509856 4.033379 5.990554 5.587138 4.067918 6.158806 3.059009 2.185993 1.936129 2.209402 5.183325 4.426109 5.962965 3.229509 2.515395 3.025797 5.291945 4.992791 5.846069 6.588544 6.121027 6.113969 4.317363 3.796501 3.798198 4.679086 5.331962 5.069505 5.991664 5.297224 6.552421 3.111084 3.096339 3.841183 0.973588 0.000000 0.980800 5.575108 4.259349 3.163954 2.250234 3.217485 2.522933 3.592115 2.970931 4.698256 4.959505 4.079669 3.525239 1.797967 2.318581 2.431201 3.638958 3.608243 3.827858 4.602803 4.622714 5.550317 3.169738 3.569591 2.338903 4.477535 4.376083 4.538846 4.672892 5.544809 4.064351 3.184530 3.465003 3.482941 5.001412 4.309966 5.770170 5.553106 5.109811 0.000000 5.269355 3.649183 4.008573 3.392615 3.958094 6.830550 6.397095 4.114993 6.809598 3.034962 2.163300 3.082957 2.870405 5.830065 5.177866 6.592503 4.214824 3.638443 3.744883 5.643629 5.606382 6.144900 6.855507 6.396129 6.268340 3.343049 3.067012 2.651837 5.724075 6.477394 6.072085 5.378574 4.576983 6.019725 1.839137 2.242187 2.523783 0.979412 1.535734 5.332020 0.000000 0.984470 5.633634 5.199473 3.120353 2.199195 4.637411 4.053936 3.719674 4.187535 4.765210 5.041295 4.832731 4.073116 3.265608 3.615788 3.745145 4.621998 4.559081 4.504800 5.061225 5.345610 5.919334 3.704466 4.053390 2.729124 3.605293 3.830174 3.703606 5.793556 6.725964 5.327775 1.763173 2.236741 2.297704 4.408385 3.829176 5.063666 5.653674 5.438323 1.574689 5.202634 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5204,2.1935,-.1127;4.0649,-1.1376,-1.9419;-1.2308,-2.3007,-.1211;-.2337,.0791,1.6108;-.3343,.8515,1.0063;-3.3511,.2623,-1.5057;-2.4977,.4675,-1.9414;-1.1228,-.0885,1.984;-3.3809,.8763,-.7414;3.2897,-.8233,-1.4601;3.1013,-1.5091,-.774;-.2681,-2.1406,-.051;-.2088,-1.3411,.5194;-.8536,.9393,-2.5616;-.2406,.1617,-2.6087;-.7729,1.4044,-3.4031;.7002,-1.2629,-2.4856;.3417,-1.6214,-1.6417;1.6311,-1.0527,-2.2728;-2.8818,-.5091,2.222;-3.0477,-1.1667,1.5114;-3.2915,-.8564,3.0233;-3.1808,1.9054,.7869;-3.1229,1.1423,1.3936;-2.2528,2.1291,.5832;3.5899,1.1759,.5031;3.5483,.5569,-.2538;3.1946,.6686,1.2414;-3.0551,-2.0356,-.0769;-3.728,-2.6918,-.2952;-3.211,-1.2627,-.6756;1.9557,3.3431,.1666;2.5634,2.5683,.2458;2.2467,3.8164,-.6224;2.3095,-.447,2.3906;1.3585,-.2337,2.2498;2.4492,-.4565,3.3452;2.5112,-2.5378,.5338;1.5697,-2.6345,.3059;-.5744,1.8118,-1.0145;2.5063,-1.8922,1.2703;.3485,2.6526,-.0549; 0.3895696 0.2502864 0.2345808 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= 798 RedAO= T EigKep= 8.75D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75723432257 -1070.78281721405 -0.025582891481 -1070.78291640794 -0.000099193883 -1070.78293333366 -0.000016925726 -1070.78294240745 -0.000009073787 -1070.78294248988 -0.000000082433 -1070.78294250144 -0.000000011556 -1070.78294250212 -0.000000000686 -1070.78294250 8 1.066993853707e+03 -5.109963605031e+03 1.682940994891e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.94262 1.95911 1.96554 1.99083 1.99888 2.02926 2.04439 2.06840 2.06968 2.08264 2.10224 2.12494 2.14375 2.15289 2.15816 2.19019 2.20953 2.22577 2.23696 2.23917 2.25807 2.26480 2.27991 2.28663 2.30488 2.31203 2.33179 2.36571 2.37524 2.37870 2.39070 2.42871 2.69566 2.72995 2.73236 2.73765 2.74369 2.74793 2.75972 2.77361 2.77885 2.78560 2.78922 2.81242 2.83173 2.83826 2.84987 2.85279 2.87651 2.88547 2.89907 2.91603 2.92807 2.95002 2.96762 3.00077 3.00692 3.03330 3.10095 3.10330 3.13131 3.14297 3.15382 3.16796 3.17790 3.18294 3.19424 3.20307 3.21459 3.22084 3.22378 3.23459 3.24332 3.25327 3.27046 3.27826 3.29244 3.30036 3.31057 3.31387 3.32167 3.32517 3.34661 3.35335 3.35481 3.35837 3.37491 3.37847 3.38435 3.39731 3.40042 3.40815 3.41205 3.41606 3.42709 3.42894 3.43602 3.44418 3.45021 3.45261 3.45957 3.46411 3.47266 3.47828 3.48340 3.49066 3.49384 3.49641 3.50290 3.50726 3.51895 3.52403 3.52805 3.53093 3.53327 3.54205 3.54860 3.55365 3.56656 3.58033 3.58396 3.59809 3.60943 3.61713 3.62764 3.62799 3.64818 3.66484 3.68863 3.70337 3.80497 3.81251 3.82333 3.83966 3.86620 3.86849 3.91861 3.94053 3.95047 3.97269 3.97732 4.00621 4.01418 4.01517 4.02297 4.03729 4.04464 4.05807 4.07086 4.07749 4.11678 4.12148 4.13585 4.14588 4.14995 4.15167 4.15857 4.17701 4.18334 4.18898 4.20156 4.20711 4.21393 4.22012 4.22712 4.23642 4.24653 4.25899 4.26818 4.28737 4.30010 4.31526 4.33250 4.34106 4.34570 4.36361 4.36759 4.37766 4.38963 4.39437 4.40212 4.41712 4.43626 4.44717 4.45582 4.47858 4.64383 4.64455 4.64917 4.65479 4.66000 4.66290 4.70643 4.71582 4.74103 4.75909 4.78100 4.78589 4.81246 4.82968 4.84367 4.84766 4.85412 4.87085 4.87441 4.87838 4.88795 4.90506 4.90543 4.92504 4.93100 4.94613 4.96470 4.97259 5.03599 5.04240 5.06041 5.06498 5.06929 5.07349 5.09320 5.09798 5.13640 5.15530 5.16661 5.17381 5.17629 5.18948 5.19732 5.20405 5.21346 5.21875 5.23353 5.24587 5.24855 5.25242 5.26544 5.26936 5.27118 5.27778 5.28317 5.28771 5.28937 5.29897 5.30177 5.30767 5.31324 5.32457 5.32607 5.34297 5.35192 5.36127 5.36422 5.37359 5.37813 5.38352 5.39061 5.39851 5.39968 5.41057 5.41881 5.42320 5.42459 5.42996 5.43577 5.43786 5.44097 5.44833 5.45514 5.46183 5.46576 5.46837 5.47651 5.48788 5.49436 5.50343 5.51561 5.52032 5.52538 5.53502 5.55049 5.55781 5.56013 5.57573 5.58268 5.58511 5.58831 5.59035 5.59172 5.59428 5.59454 5.59886 5.60417 5.61026 5.62284 5.62989 5.63887 5.65278 5.66303 5.67197 5.69065 5.69815 5.71012 5.71525 5.71840 5.72820 5.73794 5.75576 5.75913 5.77261 5.78668 5.79391 5.80213 5.83389 5.84213 5.86731 5.87021 5.87995 5.90722 5.92031 5.92325 5.93751 5.94984 5.99433 5.99763 6.03181 6.93936 6.95452 6.95736 6.96386 6.97422 6.98161 6.99211 6.99727 6.99955 7.01015 7.01621 7.02211 7.02674 7.03422 7.03558 7.04732 7.05706 7.06137 7.06767 7.08342 7.08694 7.10163 7.11625 7.12536 7.15221 7.15864 7.16843 7.20329 14.36578 14.36832 14.37206 14.37460 14.38045 14.38127 14.38575 14.38947 14.39279 14.39649 14.39954 14.40206 14.40289 14.40630 14.40847 14.41191 14.41874 14.42259 14.42788 14.42919 14.43708 14.44088 14.44516 14.44822 14.45659 14.45769 14.45882 14.46362 14.47288 14.47621 14.48054 14.48449 14.48890 14.49229 14.49586 14.50064 14.50520 14.51233 14.52518 14.53221 14.57335 14.60459 14.66590 14.67056 14.67176 14.67682 14.67777 14.68259 14.68607 14.69247 14.69640 14.70924 14.71291 14.71625 14.72261 14.73835 15.05461 15.05681 15.05937 15.06225 15.06684 15.07413 15.08032 15.08375 15.08393 15.08571 15.08915 15.09139 15.10215 15.13003 50.01383 50.02335 50.02844 50.03745 50.04073 50.05345 50.05689 50.06483 50.07677 50.08356 50.09039 50.10138 50.11263 50.15859 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 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 H H -0.907482 0.297800 0.411236 -0.895329 0.472830 -0.847312 0.429026 0.413743 0.411095 -0.797979 0.493463 -0.900706 0.499246 -0.799795 0.503318 0.306427 -0.922867 0.477984 0.429444 -0.726037 0.417477 0.326512 -0.788634 0.385945 0.379064 -0.851076 0.430340 0.409935 -0.754605 0.319589 0.461859 -0.825401 0.513405 0.297533 -0.749805 0.457827 0.316132 -0.770416 0.350737 0.436547 0.399438 0.489493 -0.00000 -0.3260 -3.5059 1.3310 3.7642 -100.1674 -108.6424 -74.4010 20.8995 -16.5855 -17.8057 -5.7638 -14.2388 20.0026 20.8995 -16.5855 -17.8057 11.3613 -5.0227 58.2491 -29.8969 -111.7469 4.0603 16.6164 12.4184 -44.6244 7.7689 -3463.0783 -1827.7533 -1034.8062 243.8692 -367.6156 269.4735 -123.3762 -27.4926 -184.5959 -863.8262 -611.2104 -506.1316 -44.4499 -66.4285 22.9984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7829425 RMSD=6.317e-09 Dipole=1.0950581,0.9683844,-0.2373367 Quadrupole=-15.7645378,28.5098726,-12.7453349,4.7822474,9.120098,5.1571402 PG=C01 [X(H28O14)] 0 -1.9967693255 -0.6878787626 0.8432920392 0 1.674191344 -2.7259081894 -3.3801579957 0 2.2038485581 1.0604679444 0.8736756788 0 -0.6648492478 1.4414755033 -0.258931429 0 -1.1606575024 0.6842331132 0.1320683509 0 0.3695143619 -0.3009328734 3.6599887367 0 0.3195676871 -1.042075673 3.0208972386 0 -0.6263295444 2.1271588725 0.4383500984 0 -0.4805189864 0.1735291836 3.5399317299 0 1.222135714 -2.1459034856 -2.7548141717 0 1.6136811605 -1.2482731993 -2.8868044858 0 2.0087569852 0.7417545938 -0.030604111 0 1.0550687149 0.9531308742 -0.1482926379 0 0.0722185947 -2.3031572964 1.732982026 0 0.8001029565 -2.2901978941 1.0601103718 0 -0.054888913 -3.2264375851 1.9827415262 0 2.0608337555 -2.0207508297 -0.0656731302 0 2.0937956478 -1.0371606486 -0.0397892997 0 1.7677331564 -2.2202156068 -0.9768856969 0 -0.2844878367 3.0741684567 1.9595242359 0 0.5906559855 2.727977728 2.2409037701 0 -0.2453089106 4.0339352513 2.0482709178 0 -2.0008356836 1.1011435402 3.0271538589 0 -1.5135049206 1.8716024925 2.6769238104 0 -2.154334437 0.5322238353 2.2490227525 0 -1.362029981 -1.1972667808 -3.3574580422 0 -0.5085306171 -1.6393065496 -3.1732536239 0 -1.1512562728 -0.2438001856 -3.2855865364 0 1.9797464648 1.6282673612 2.6137387055 0 2.6843888461 1.8858220629 3.2204164574 0 1.4824547975 0.8946885321 3.0550460361 0 -3.2211971767 -1.6694130045 -1.4079224977 0 -2.5420348107 -1.5446439984 -2.1142720947 0 -3.3796200655 -2.6205613919 -1.370979037 0 -0.5141125288 1.4417137609 -2.9663758016 0 -0.6409616467 1.5684520696 -1.9980765628 0 -0.8569415794 2.2359833226 -3.3934531746 0 2.1057191035 0.447150033 -2.8815857666 0 2.2990306843 0.5987452594 -1.9395008706 0 -1.3109108321 -1.3330561547 1.1177255982 0 1.2359419846 0.8781090076 -3.0120107202 0 -2.4636071823 -1.0864628501 0.0736328562