Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF373 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8062,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8122,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3512,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.6491,-1.6133;-1.7655,-.155,-2.7359;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520716/Gau-2687933.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520716/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF373/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 CONF373 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 R48 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 23 23 23 26 26 26 28 29 29 32 32 32 35 35 38 38 22 30 40 42 10 38 6 12 5 8 27 37 29 7 9 35 23 11 19 33 13 18 39 15 16 24 20 18 19 40 21 22 24 25 31 27 28 34 38 30 31 33 34 42 36 37 39 41 1.7846 1.7483 0.978 0.9888 0.9793 1.7877 1.6698 0.9938 0.9951 0.9629 1.8527 1.7789 1.647 0.9819 0.9757 1.772 1.8419 0.9619 1.9616 1.9157 0.9637 1.8084 1.7531 0.9647 0.9812 1.7095 1.7916 0.9771 0.9717 1.8565 0.9621 0.9778 0.9888 0.9626 1.8176 0.9758 0.9719 1.7964 1.9025 0.9827 0.9771 0.9732 0.9817 1.7104 0.9622 0.9806 0.9812 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 22 22 22 30 30 40 5 5 5 8 8 27 3 3 7 2 2 2 11 11 19 3 3 3 13 13 18 15 15 16 18 18 19 12 10 16 16 21 1 9 9 9 24 24 25 27 27 28 5 5 30 33 33 34 10 7 7 36 2 2 2 28 28 39 12 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 39 30 40 42 40 42 42 8 27 37 27 37 37 7 9 9 11 19 33 19 33 33 13 18 39 18 39 39 16 24 24 19 40 40 17 17 21 22 22 20 24 25 31 25 31 31 28 34 34 30 31 31 34 42 42 32 36 37 37 28 39 41 39 41 41 38 92.9202 100.6757 139.3141 107.0102 108.8047 104.9228 105.2453 101.9142 101.6666 106.2232 107.1649 131.8111 98.2453 95.3306 104.4813 105.5806 98.0091 94.8955 128.1813 121.8107 100.7652 103.9996 119.6763 131.887 94.8182 101.09 98.0488 103.7096 104.6182 104.0819 103.6011 90.8485 92.7431 164.7343 159.25 103.305 94.6587 104.4434 164.1595 117.784 120.8743 98.5324 105.7053 100.1194 111.6038 104.4642 110.3705 95.9072 109.1287 111.3188 104.5782 103.8257 96.274 101.9615 164.3899 103.8343 102.0881 104.4879 101.1268 100.9168 120.9361 95.9932 126.231 106.1573 164.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 6 4 6 6 14 14 4 26 1 23 26 4 1 1 10 6 4 6 6 14 14 4 26 1 23 26 4 1 1 2 3 5 7 9 16 24 27 28 30 31 34 37 40 42 2 3 5 7 9 16 24 27 28 30 31 34 37 40 42 38 12 29 35 23 20 23 26 38 29 29 32 35 17 32 38 12 29 35 23 20 23 26 38 29 29 32 35 17 32 1 4 2 1 2 2 1 1 1 3 2 2 3 4 4 1 4 2 1 2 2 1 1 1 3 2 2 3 4 4 -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 -2 168.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3333 179.1053 174.5663 167.8466 172.4322 176.114 180.5733 165.5707 180.2746 176.2426 173.061 177.982 177.9588 176.6433 181.754 187.7489 179.2779 182.8657 185.1829 180.6324 179.3532 181.1824 178.996 182.5227 175.4042 180.7058 182.4518 183.9061 171.6759 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 22 22 30 30 42 42 30 40 42 22 22 40 40 42 42 22 22 30 30 40 40 5 5 8 8 37 37 8 8 27 27 37 37 5 5 8 8 27 27 7 7 7 9 9 9 3 3 3 7 7 7 3 3 9 9 11 11 11 19 19 19 33 33 33 2 11 33 2 11 19 3 13 39 3 13 18 15 15 24 24 15 15 15 16 16 16 19 40 18 40 16 21 9 9 24 24 25 25 27 27 28 28 27 27 27 34 34 34 34 42 2 28 41 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 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 38 38 38 17 17 17 17 17 17 22 22 22 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 35 38 38 38 38 38 38 38 38 38 19 19 19 33 33 33 18 18 18 39 39 39 20 20 20 20 23 23 23 23 23 23 18 18 19 19 22 22 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 33 33 39 39 39 18 19 18 19 18 19 20 20 20 5 31 5 31 5 31 33 34 33 34 33 34 28 34 28 34 28 34 30 31 30 31 30 31 7 36 7 36 7 36 13 18 39 13 18 39 24 25 31 24 25 31 36 37 36 37 28 39 41 28 39 41 28 39 41 17 17 17 32 32 32 17 17 17 38 38 38 21 22 21 22 9 25 31 9 25 31 12 12 10 10 1 1 5 30 5 30 5 30 33 42 33 42 2 39 41 2 39 41 10 10 12 12 12 -123.2013 133.1832 -25.8219 -129.4375 88.6017 -15.0138 -67.6614 40.2591 168.6667 -173.6636 67.0617 84.5223 -34.7524 -28.6679 -147.9426 -111.8687 143.2996 124.6755 19.8437 12.9482 -91.8836 -93.9948 7.9374 155.8632 -102.2046 23.735 125.6672 120.3558 -124.9915 9.5161 124.1689 -127.8794 -13.2266 43.2392 151.062 153.1318 -99.0453 -73.6371 34.1857 -54.3472 -154.3985 60.9882 50.5371 -49.5142 165.8725 51.7903 -172.3308 -51.9376 149.652 -74.4692 45.924 -77.6085 30.1572 -174.2411 -66.4754 120.1324 -142.5372 -25.9906 -105.0416 -7.7112 108.8354 -4.3193 93.0112 -150.4423 44.9842 162.0948 -51.5891 -56.4961 -168.2335 42.6313 142.2699 33.1555 -68.7837 -161.9851 -41.5258 55.0295 68.6968 -36.6829 176.2721 70.8925 -32.5194 -173.105 71.4779 -140.4907 78.9236 -36.4934 62.1313 -30.8969 -37.4367 54.1016 -7.1283 -112.1641 -15.1196 101.4122 -135.126 -18.5942 114.0044 -129.4638 -115.5089 -16.9062 -8.5198 90.0829 119.1428 17.6404 -97.3374 8.7223 -92.7801 152.2421 58.2828 -45.7089 -43.1314 59.4523 -170.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1291.4436785437 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= 1.30D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00276 0.00295 0.00406 0.00434 0.00469 0.00499 0.00565 0.00590 0.00641 0.00700 0.00710 0.00786 0.00893 0.00900 0.01039 0.01205 0.01566 0.01583 0.01746 0.01981 0.02168 0.02310 0.02361 0.02475 0.02578 0.03126 0.03173 0.03325 0.03493 0.03600 0.03713 0.03871 0.04091 0.04143 0.04251 0.04323 0.04427 0.04515 0.04568 0.04783 0.04930 0.04980 0.05057 0.05190 0.05384 0.05439 0.05564 0.05611 0.05650 0.05787 0.05841 0.05976 0.06034 0.06186 0.06227 0.06264 0.06348 0.06429 0.06472 0.06590 0.06721 0.06818 0.06878 0.07030 0.07153 0.07209 0.07429 0.07615 0.07692 0.07795 0.08050 0.08074 0.08206 0.08358 0.08418 0.08629 0.08972 0.09064 0.09387 0.09541 0.09878 0.10525 0.11028 0.11081 0.12396 0.13146 0.13327 0.14019 0.16987 0.19285 0.21595 0.39667 0.42503 0.43908 0.44186 0.45773 0.46044 0.47628 0.47802 0.48146 0.48961 0.49078 0.49833 0.50383 0.50650 0.50783 0.51442 0.51484 0.51950 0.52806 0.54389 0.54783 0.54904 0.54974 0.55028 0.55101 0.55172 0.55975 0.63449 -8.52869049e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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-1.68355 0.11341 -1.67488 2.64581 0.96274 -0.85121 -0.85239 0.93668 -3.10289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000058 0.000548 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.152528e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 23 23 23 26 26 26 28 29 29 32 32 32 35 35 38 38 22 30 40 42 10 38 6 12 5 8 27 37 29 7 9 35 23 11 19 33 13 18 39 15 16 24 20 18 19 40 21 22 24 25 31 27 28 34 38 30 31 33 34 42 36 37 39 41 1.808 1.7819 0.9802 0.9851 0.9827 1.8042 1.7436 0.9886 0.9928 0.9658 1.8502 1.8003 1.6985 0.9813 0.9789 1.8211 1.825 0.9651 1.8866 1.8855 0.9674 1.7805 1.766 0.974 0.98 1.7579 1.8551 0.982 0.9778 1.8606 0.9651 0.9798 0.989 0.9651 1.8422 0.9794 0.976 1.8201 1.8835 0.9836 0.9793 0.9774 0.9826 1.7807 0.9652 0.983 0.9832 0.9649 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 22 22 22 30 30 40 5 5 5 8 8 27 3 3 7 2 2 2 11 11 19 3 3 3 13 13 18 15 15 16 18 18 19 12 10 16 16 21 1 9 9 9 24 24 25 27 27 28 5 5 30 33 33 34 10 7 7 36 2 2 2 28 28 39 12 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 39 30 40 42 40 42 42 8 27 37 27 37 37 7 9 9 11 19 33 19 33 33 13 18 39 18 39 39 16 24 24 19 40 40 17 17 21 22 22 20 24 25 31 25 31 31 28 34 34 30 31 31 34 42 42 32 36 37 37 28 39 41 39 41 41 38 91.5721 102.1871 140.9274 103.5247 109.1783 104.4174 105.6225 104.0845 100.5735 106.9347 108.0716 129.2058 96.5025 93.0177 105.4143 105.9652 98.9925 96.2316 126.0201 121.7606 101.5333 104.3315 117.2977 131.8777 98.9503 104.5578 95.0226 104.029 106.0674 102.4924 103.8108 91.9135 92.2762 167.1181 159.8278 108.8257 91.4883 105.0326 162.3454 119.8268 120.4056 94.2664 105.9037 99.1322 114.9428 105.1433 111.7224 95.3573 110.1016 115.0857 104.8769 103.8898 95.2312 102.1716 165.8713 108.323 102.7746 105.0786 101.6233 102.2084 121.9663 92.6951 125.7156 106.4344 161.8838 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 6 4 6 6 14 14 4 26 1 23 26 4 1 1 10 6 4 6 6 14 14 4 26 1 23 26 4 1 2 3 5 7 9 16 24 27 28 30 31 34 37 40 42 2 3 5 7 9 16 24 27 28 30 31 34 37 40 38 12 29 35 23 20 23 26 38 29 29 32 35 17 32 38 12 29 35 23 20 23 26 38 29 29 32 35 17 1 4 2 1 2 2 1 1 1 3 2 2 3 4 4 1 4 2 1 2 2 1 1 1 3 2 2 3 4 -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 -2 164.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 173.2942 176.6886 174.5542 168.1564 171.6784 174.9753 180.0288 167.3929 179.1993 175.7804 172.6078 177.0958 175.533 177.3492 181.0166 187.3522 178.4252 185.7639 181.2609 184.3194 179.1695 178.9012 178.2717 181.8761 174.808 179.692 184.3345 183.1189 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 22 22 30 30 42 42 30 40 42 22 22 40 40 42 42 22 22 30 30 40 40 5 5 8 8 37 37 8 8 27 27 37 37 5 5 8 8 27 27 7 7 7 9 9 9 3 3 3 7 7 7 3 3 9 9 11 11 11 19 19 19 33 33 33 2 11 33 2 11 19 3 13 39 3 13 18 15 15 24 24 15 15 15 16 16 16 19 40 18 40 16 21 9 9 24 24 25 25 27 27 28 28 27 27 27 34 34 34 34 42 2 28 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 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 38 38 17 17 17 17 17 17 22 22 22 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 35 38 38 38 38 38 38 38 38 38 19 19 19 33 33 33 18 18 18 39 39 39 20 20 20 20 23 23 23 23 23 23 18 18 19 19 22 22 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 33 33 39 39 18 19 18 19 18 19 20 20 20 5 31 5 31 5 31 33 34 33 34 33 34 28 34 28 34 28 34 30 31 30 31 30 31 7 36 7 36 7 36 13 18 39 13 18 39 24 25 31 24 25 31 36 37 36 37 28 39 41 28 39 41 28 39 41 17 17 17 32 32 32 17 17 17 38 38 38 21 22 21 22 9 25 31 9 25 31 12 12 10 10 1 1 5 30 5 30 5 30 33 42 33 42 2 39 41 2 39 41 10 10 12 12 -123.2361 132.935 -28.1137 -131.9426 84.8042 -19.0247 -67.6499 36.5481 168.6262 -169.0406 66.8953 88.1608 -35.9033 -22.6389 -146.7029 -112.6076 142.854 121.4322 16.8939 14.2304 -90.308 -90.1371 12.3692 158.4959 -98.9978 26.7575 129.2638 113.9447 -128.7642 1.2265 118.5176 -133.1319 -15.8408 42.0372 155.2671 151.9204 -94.8496 -74.707 38.5229 -50.2669 -154.8559 71.6339 55.2299 -49.359 177.1308 48.3766 -174.8946 -52.7692 143.7963 -79.4749 42.6506 -81.3623 28.3108 -174.9448 -65.2718 124.1168 -141.9301 -23.6982 -102.7673 -8.8143 109.4177 -1.256 92.697 -149.071 46.3856 163.7317 -51.9201 -58.0432 -171.1856 42.4871 139.2373 27.9364 -77.6849 -163.7996 -38.6087 62.0047 77.1946 -28.2468 -174.4512 80.1074 -35.986 -179.0523 62.4649 -144.0514 72.8824 -45.6005 66.4037 -26.4126 -33.5219 59.0104 -11.833 -121.7839 -9.9078 109.6057 -130.8469 -11.3334 117.6906 -122.7959 -113.335 -15.9249 -5.7079 91.7021 118.4452 15.9841 -96.4607 6.5002 -95.961 151.5942 55.1599 -48.7704 -48.8396 53.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0457495026 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8063,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8123,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3513,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.649,-1.6133;-1.7655,-.1549,-2.7358;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; 0.000000 4.060951 0.000000 4.312514 4.293517 0.000000 4.412617 5.392310 3.634999 0.000000 3.652355 5.324781 3.424132 0.995102 0.000000 5.474978 5.961645 1.669769 4.168719 3.960793 0.000000 5.667167 6.186954 2.054900 3.537668 3.484684 0.981941 0.000000 4.973616 6.178067 4.572555 0.962926 1.556079 4.963620 4.254190 0.000000 5.021984 6.160947 2.010653 4.204034 3.777941 0.975654 1.547659 4.951086 0.000000 3.803074 0.979347 4.849165 5.941937 5.743381 6.505152 6.798640 6.696243 6.582779 0.000000 4.695032 1.546075 5.659185 6.806517 6.662071 7.314221 7.626558 7.546195 7.441339 0.961870 0.000000 3.660499 3.333272 0.993806 3.543102 3.319287 2.653841 2.940962 4.501726 2.861957 3.877734 4.708213 0.000000 2.993361 3.503750 1.542657 2.816830 2.457036 2.945902 3.038534 3.746101 2.941631 3.960564 4.870970 0.963718 0.000000 3.607017 6.143455 4.340667 6.247808 5.384898 4.683917 5.336099 6.933196 3.919791 5.955174 6.750097 4.332640 4.192572 0.000000 3.258804 5.289791 3.900575 6.076855 5.285671 4.536928 5.227984 6.838727 3.925223 5.088387 5.854138 3.747389 3.719960 0.964656 0.000000 3.125110 6.222165 4.838968 6.206169 5.283209 5.297458 5.832565 6.808610 4.505059 5.944003 6.753476 4.705116 4.386390 0.981181 1.530334 0.000000 2.832851 3.102815 3.417743 5.615838 5.065879 4.755392 5.338548 6.471698 4.546402 2.890901 3.631965 2.763092 2.931747 3.193522 2.266215 3.423262 0.000000 3.001790 2.989760 2.457180 4.908464 4.435945 3.869792 4.424094 5.811077 3.766535 3.090870 3.897258 1.808440 2.119430 3.353821 2.511240 3.702538 0.977126 0.000000 3.019912 2.311388 3.885539 5.794811 5.348464 5.383646 5.886464 6.635999 5.284773 1.961646 2.665702 3.066328 3.236532 4.116470 3.200579 4.239552 0.971713 1.531524 0.000000 2.738364 6.521516 5.923425 6.364490 5.409067 6.560563 6.911415 6.794095 5.785114 6.107195 6.898696 5.600414 5.045706 2.767181 3.074380 1.791565 4.239790 4.644178 4.788327 0.000000 3.171726 6.669702 6.519697 7.156918 6.228114 7.252682 7.670141 7.614933 6.508881 6.130961 6.833045 6.125901 5.649893 3.135312 3.323876 2.220039 4.358073 4.936612 4.825527 0.962056 0.000000 1.784621 5.665778 5.382111 5.649649 4.735233 6.206172 6.498715 6.103526 5.521902 5.273313 6.090788 4.944979 4.335805 2.967157 3.019476 2.109608 3.680325 4.048838 4.119462 0.977837 1.533297 0.000000 4.219263 6.555812 3.193593 4.535848 3.763177 2.800684 3.161923 5.141121 1.841871 6.740826 7.654504 3.654173 3.364913 2.696797 3.076947 3.070044 4.404358 3.926269 5.252436 4.253404 5.043417 4.185439 0.000000 3.829433 6.302684 3.430024 5.096324 4.266245 3.361904 3.886797 5.748048 2.463321 6.360881 7.247237 3.715551 3.482760 1.709520 2.164579 2.168271 3.807208 3.513158 4.713812 3.573770 4.269361 3.589135 0.988754 0.000000 4.910301 7.500592 4.090652 5.111406 4.328992 3.442631 3.719379 5.593916 2.477636 7.660986 8.578244 4.601289 4.282445 3.116577 3.708133 3.413368 5.278899 4.859749 6.147228 4.508980 5.324139 4.608646 0.962588 1.555466 0.000000 4.207709 3.561956 4.538895 2.828326 3.189885 5.822460 5.480785 3.236253 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5.991480 4.113846 4.826814 3.697863 3.179204 6.935418 6.321955 6.903788 5.100369 4.569479 4.802398 6.923349 7.479887 5.996654 6.390811 6.505692 7.220996 0.000000 4.125403 4.104275 3.912710 1.850189 2.302815 5.136453 4.721327 2.323120 5.277020 4.637019 5.444367 3.341968 2.690043 6.571926 6.061387 6.550967 5.077433 4.445936 4.966711 6.614078 7.270593 5.742063 5.698169 5.927893 6.485791 0.979437 0.000000 4.392339 2.858712 3.965151 3.235455 3.599043 5.479624 5.255597 3.837312 5.747742 3.553550 4.233445 3.190716 2.914279 6.740717 6.046343 6.831340 4.644923 4.066851 4.291576 7.081995 7.614427 6.170012 6.311928 6.376050 7.201991 0.975977 1.552824 0.000000 2.765090 5.621615 3.522483 2.690051 1.698503 4.050454 3.895567 3.124537 3.493736 5.732561 6.694705 3.415471 2.557476 4.055369 4.053124 3.841102 4.346626 3.904975 4.857521 3.863224 4.761399 3.334974 2.817338 3.095582 3.354502 4.310996 3.583981 4.605437 0.000000 1.781883 4.965993 3.608959 3.154242 2.236227 4.468655 4.460391 3.655220 3.928789 4.954240 5.903762 3.266612 2.426333 3.647829 3.504731 3.346315 3.656203 3.371793 4.094092 3.262765 4.080201 2.573113 3.150732 3.123137 3.782112 4.071386 3.531282 4.321714 0.983593 0.000000 3.143068 5.847338 3.134180 3.222404 2.292243 3.387197 3.379391 3.765188 2.687883 5.969240 6.924582 3.246505 2.581719 3.458439 3.580187 3.402133 4.158831 3.682429 4.829913 3.821253 4.751202 3.467296 1.842193 2.224868 2.413456 4.961353 4.225906 5.102072 0.979303 1.555988 0.000000 2.753732 3.067252 5.353581 4.672029 4.447014 6.929369 6.921846 5.086791 6.786739 2.843335 3.504466 4.433334 3.915505 5.995418 5.320432 5.719705 4.125329 4.164432 3.623637 5.358785 5.612112 4.383579 6.528350 6.253572 7.325018 2.797355 3.297389 3.006900 4.510678 3.736008 5.170456 0.000000 2.952747 2.218817 5.156076 5.103692 4.891359 6.823153 6.923082 5.650087 6.736541 1.885513 2.530233 4.185543 3.871096 5.817239 5.033051 5.658992 3.588778 3.701899 2.921773 5.548800 5.741675 4.603029 6.578284 6.221663 7.428264 3.106274 3.674865 3.001302 4.915923 4.104593 5.434503 0.977360 0.000000 3.093455 3.051582 4.911933 3.886110 3.819873 6.460243 6.344896 4.295732 6.410597 3.141971 3.862566 4.023654 3.460285 6.229489 5.572247 6.034563 4.347021 4.158723 3.917601 5.800183 6.186779 4.824381 6.360028 6.224751 7.178115 1.820118 2.364679 2.144078 4.225917 3.612350 4.922265 0.982555 1.543276 0.000000 6.346233 6.878418 3.333170 2.780741 3.091395 2.796468 1.821124 3.224275 3.214239 7.520105 8.382353 3.910901 3.694788 6.769915 6.657991 7.084866 6.488012 5.566496 6.928743 7.780621 8.680141 7.301960 4.472498 5.268305 4.945655 5.091196 4.214885 5.071656 4.142205 4.860636 3.990106 7.053810 7.239061 6.304738 0.000000 6.934377 6.924646 3.635293 3.213896 3.725490 3.222009 2.313703 3.649758 3.843829 7.659259 8.464828 4.171204 4.092649 7.443893 7.244708 7.811660 6.873126 5.914960 7.227438 8.559319 9.432902 8.029731 5.274489 6.018005 5.799510 5.148522 4.363204 5.037714 4.933501 5.569438 4.826019 7.351996 7.479755 6.543384 0.965182 0.000000 5.634563 6.284574 3.183529 1.800341 2.209732 3.129679 2.252674 2.291870 3.412795 6.896131 7.776293 3.535995 3.127837 6.514496 6.343606 6.728480 6.062187 5.174716 6.429990 7.252146 8.135556 6.694017 4.411052 5.126068 4.965788 4.211265 3.297801 4.298954 3.493133 4.167988 3.545951 6.186208 6.441010 5.416439 0.983035 1.546475 0.000000 4.811962 1.804220 3.515641 4.489189 4.698010 5.156162 5.215543 5.292101 5.547070 2.763930 3.301059 2.717679 3.031104 6.383643 5.559131 6.697593 3.882419 3.299812 3.437744 7.357770 7.811300 6.521393 6.309073 6.228543 7.266147 2.843675 3.222519 1.883525 5.383395 5.011829 5.587606 3.833413 3.326253 3.327944 5.557133 5.429163 5.029484 0.000000 4.427179 2.229812 2.535175 4.005294 4.115545 4.189057 4.299128 4.894877 4.570916 3.067755 3.757786 1.765996 2.216637 5.641294 4.872717 6.018592 3.368161 2.615233 3.162840 6.817515 7.343596 6.040733 5.390367 5.349863 6.346773 3.022286 3.105169 2.165282 4.708413 4.415314 4.793936 4.038857 3.605747 3.534511 4.818559 4.773221 4.353768 0.983172 0.000000 0.980172 3.591540 3.836758 4.727121 4.031143 5.150092 5.475369 5.406527 4.717161 3.255890 4.123865 3.165586 2.795028 2.954186 2.320868 2.761627 1.860638 2.132692 2.136000 3.040220 3.453330 2.231144 4.027810 3.478488 4.796199 4.427044 4.325630 4.332973 3.135012 2.225479 3.269674 3.042992 2.926478 3.362217 6.291026 6.824182 5.669022 4.360536 3.916708 0.000000 5.750340 2.455498 3.920917 5.095607 5.406727 5.427404 5.486603 5.890012 5.952975 3.434611 3.784635 3.284133 3.749287 7.073857 6.247043 7.470788 4.566709 3.958421 4.131376 8.242605 8.696697 7.431511 6.915636 6.873429 7.869158 3.542328 3.911079 2.569138 6.190071 5.887449 6.330826 4.744807 4.204628 4.222562 5.813295 5.536279 5.400449 0.964875 1.560251 5.251479 0.000000 0.985139 3.658524 4.640340 4.376664 3.795852 6.029219 6.130705 4.868526 5.670206 3.330286 4.170772 3.857944 3.237039 4.392479 3.856147 4.012607 3.191234 3.320807 3.084216 3.623668 3.984397 2.646725 5.056456 4.696421 5.782207 3.617506 3.657953 3.799823 3.234859 2.301942 3.784968 1.780730 2.107984 2.207762 6.529233 7.025347 5.734521 4.396830 4.197772 1.553086 5.358591 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:-1.6234,-1.0811,1.1175;-2.5418,1.9835,-1.4982;1.4827,.4187,-1.5277;1.8134,1.7001,1.7931;1.5558,.7413,1.8014;3.0919,-.2224,-1.727;3.5211,.3417,-1.0484;2.0744,1.9071,2.6996;2.8714,-1.0587,-1.2685;-3.2569,1.3332,-1.3209;-4.0351,1.6604,-1.7887;.5741,.7054,-1.2638;.5589,.5981,-.3025;-.3374,-3.4258,-1.111;-.847,-2.6438,-1.3895;-.7207,-3.6613,-.2404;-1.5957,-.9167,-1.7157;-.7774,-.3746,-1.6846;-2.3149,-.2544,-1.7095;-1.4399,-3.8109,1.4631;-2.3098,-4.224,1.3988;-1.6179,-2.8481,1.5002;2.1204,-2.4572,-.3679;1.2603,-2.8357,-.6761;2.6598,-3.2109,-.0988;-.6215,3.0625,1.3225;.2235,2.5906,1.4733;-.6984,3.1442,.353;1.0683,-.8837,1.7188;.1065,-.9384,1.5201;1.5006,-1.4117,1.0164;-2.8367,1.3626,1.491;-3.1296,1.3965,.5592;-2.0542,1.9565,1.514;4.1008,1.5091,.2234;4.2485,2.3659,-.1958;3.3031,1.6331,.7844;-.9951,2.9124,-1.4925;-.3231,2.1978,-1.558;-1.6313,-1.0817,.1373;-.7811,3.5524,-2.1822;-2.0834,-.2461,1.366; 0.3155681 0.3130268 0.2229831 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= 486 485 485 486 486 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= 1.51D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 -1.64867460e+00 1.05103395e+00 -1.57269868e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000845454 0.000074908 0.001979000 -0.000290538 0.002482543 -0.001809379 0.000010963 -0.000672750 -0.000438007 0.001122302 -0.000610238 -0.002587790 0.000782870 -0.000515352 0.000910351 0.002848559 0.001499943 -0.000779783 -0.001234426 0.001350076 -0.000131605 -0.002711040 0.001180675 0.000315431 -0.000205415 -0.001097433 0.003043113 -0.000625055 -0.000491355 0.004399832 0.000762143 -0.002487876 -0.001856148 0.001619786 -0.001106249 -0.001403563 -0.004139421 0.000223219 0.002455314 0.001929512 0.001364072 0.001214373 0.000327968 -0.001763448 -0.004258554 -0.001809983 -0.001171512 0.001086335 0.001383232 -0.000909632 0.004052166 -0.000147445 0.002769771 -0.001509166 -0.001236017 -0.001934031 -0.002655742 0.000263002 0.002008438 0.002409453 0.000800701 -0.003192075 0.001415952 -0.001684914 0.000542629 -0.003140500 -0.000794824 0.001049829 -0.002538664 0.000633952 -0.000660685 0.000556507 0.000289769 0.001647165 0.002040772 -0.002594345 -0.001815490 -0.000208318 0.000241428 0.003169651 0.002064250 0.003465690 -0.000492833 -0.002075230 -0.001834852 0.000505466 0.000301224 0.000175212 -0.002090711 0.000110971 0.002633988 0.001337727 0.000968915 -0.002519879 -0.001334771 0.000910579 0.002912118 -0.001267030 -0.001816949 -0.000949048 0.001269227 -0.001060300 0.001614819 0.001670517 0.001599233 0.000164055 0.001698295 -0.003150695 -0.002445022 -0.002560751 0.000415396 -0.003012625 -0.001628405 0.000573348 0.001691903 0.001318572 0.001789115 0.002039273 -0.000545640 -0.000667461 0.001043198 0.000846643 -0.002866595 0.000323857 0.000338900 0.000342818 0.004399832 0.001779242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74237239114 -1070.74237294516 -0.000000554019 -1070.74237294484 0.000000000324 -1070.74237295292 -0.000000008079 -1070.74237295305 -0.000000000133 -1070.74237295 5 1.067074561724e+03 -5.111815632504e+03 1.683060412523e+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) PT23840.700S Tue Nov 5 04:08:29 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 -0.865015 0.392043 0.469592 -0.782505 0.446602 -0.792582 0.414261 0.323302 0.378256 -0.749262 0.345011 -0.769955 0.343360 -0.718668 0.342223 0.393443 -0.734449 0.357093 0.381911 -0.726788 0.319304 0.389215 -0.791196 0.440636 0.339790 -0.777840 0.413366 0.360583 -0.820069 0.423049 0.408561 -0.748193 0.355238 0.397484 -0.717599 0.306895 0.409618 -0.732103 0.386705 0.369280 0.352063 0.467340 -0.00000 -19.13138 -19.12998 -19.12942 -19.12804 -19.12783 -19.12402 -19.12302 -19.11839 -19.11830 -19.11827 -19.11386 -19.11349 -19.11333 -19.11319 -1.03188 -1.02413 -1.02154 -1.02015 -1.01622 -1.01391 -1.01089 -1.00795 -1.00476 -1.00425 -0.99639 -0.99376 -0.99222 -0.98828 -0.55187 -0.54180 -0.54000 -0.53860 -0.53578 -0.53314 -0.53164 -0.52788 -0.52723 -0.52414 -0.52367 -0.52010 -0.51912 -0.51579 -0.44226 -0.43165 -0.43061 -0.42167 -0.41698 -0.41310 -0.40152 -0.39941 -0.39839 -0.39618 -0.38654 -0.38079 -0.37664 -0.36866 -0.33321 -0.32892 -0.32888 -0.32752 -0.32503 -0.32408 -0.32244 -0.32107 -0.32047 -0.31803 -0.31699 -0.31529 -0.31396 -0.31159 -0.00191 0.02879 0.03032 0.04636 0.06138 0.06175 0.07065 0.07669 0.08298 0.09888 0.10372 0.10672 0.11092 0.11687 0.11984 0.12229 0.12765 0.13728 0.13987 0.14750 0.15577 0.15664 0.16045 0.16406 0.16587 0.16882 0.17021 0.17627 0.17970 0.18948 0.19298 0.19836 0.20083 0.20461 0.20963 0.21103 0.21547 0.21976 0.22398 0.23052 0.23423 0.23544 0.24114 0.24424 0.24853 0.25049 0.25620 0.25800 0.26219 0.26511 0.26862 0.27354 0.27513 0.27936 0.28003 0.28401 0.28717 0.29001 0.29239 0.29538 0.30284 0.30614 0.31267 0.31586 0.31898 0.32536 0.34274 0.35753 0.35887 0.37805 0.38414 0.41190 0.41448 0.43785 0.44879 0.45944 0.46710 0.47083 0.47539 0.48940 0.49901 0.50757 0.51063 0.51859 0.52994 0.53430 0.54597 0.55213 0.55668 0.56137 0.57010 0.57432 0.58103 0.58440 0.59342 0.59777 0.60263 0.60812 0.61868 0.62308 0.63970 0.64505 0.65037 0.66627 0.67147 0.67410 0.67947 0.68257 0.69226 0.70478 0.70862 0.73637 0.93845 0.94521 0.95082 0.96417 0.97285 0.97654 0.98116 0.98917 0.99087 1.00067 1.01031 1.02334 1.02436 1.03098 1.03470 1.04540 1.04779 1.05395 1.06033 1.06400 1.07073 1.07305 1.07895 1.08611 1.09101 1.09536 1.09934 1.10496 1.10774 1.10915 1.11784 1.12424 1.13160 1.14241 1.15084 1.15433 1.15936 1.17141 1.18177 1.21474 1.21668 1.23004 1.24762 1.25412 1.26723 1.26959 1.27769 1.28857 1.29095 1.29480 1.29904 1.30509 1.31256 1.33130 1.33822 1.34180 1.34770 1.34972 1.36231 1.36815 1.37783 1.38664 1.39060 1.39877 1.41018 1.41245 1.42492 1.42657 1.43577 1.44280 1.46452 1.46803 1.47222 1.47541 1.48490 1.49891 1.51585 1.53015 1.53387 1.54313 1.55249 1.56382 1.57693 1.57885 1.58452 1.59729 1.60383 1.61945 1.62464 1.64288 1.65230 1.65485 1.67359 1.68279 1.68527 1.69657 1.70752 1.71098 1.72629 1.73420 1.74415 1.76102 1.76411 1.77756 1.78395 1.78804 1.80872 1.82135 1.84719 1.85731 1.86660 1.88735 2.01623 2.02930 2.03785 2.04133 2.04529 2.05542 2.17205 2.20245 2.22821 2.24323 2.25265 2.26471 2.26678 2.29129 2.30237 2.30908 2.32242 2.33787 2.34932 2.36303 2.37586 2.38941 2.41544 2.42533 2.43352 2.46313 2.49018 2.51689 2.54121 2.55161 2.58379 2.59096 2.59506 2.62458 2.66330 2.67756 2.68521 2.69209 2.70479 2.71628 2.72710 2.73407 2.74142 2.75189 2.75516 2.77791 2.79146 2.79913 2.81094 2.81990 2.82707 2.83530 2.85717 2.87273 2.88972 2.91398 3.06340 3.07090 3.07730 3.08067 3.08561 3.09515 3.09596 3.10412 3.10853 3.12064 3.12164 3.12816 3.13344 3.13627 3.13881 3.14528 3.14720 3.15403 3.15843 3.16086 3.16684 3.17307 3.17593 3.18096 3.18600 3.19309 3.20481 3.23386 3.28797 3.30289 3.31460 3.31939 3.32447 3.33042 3.33803 3.34194 3.35082 3.35480 3.35934 3.37535 3.38695 3.41343 3.69069 3.69626 3.69912 3.70669 3.72162 3.73012 3.73320 3.74333 3.74908 3.76063 3.76598 3.77341 3.79961 3.82610 3.90484 3.90929 3.91557 3.92088 3.92662 3.93138 3.93613 3.94094 3.94483 3.95358 3.96634 3.99589 4.00256 4.01639 5.00409 5.01585 5.02427 5.02973 5.03855 5.04070 5.04205 5.04564 5.05386 5.07489 5.08439 5.10194 5.13232 5.15093 5.35834 5.37388 5.38728 5.40695 5.42129 5.44119 5.44746 5.46418 5.47692 5.48230 5.49665 5.50965 5.54214 5.58496 5.64643 5.65882 5.66661 5.67105 5.67621 5.68303 5.70028 5.71276 5.73210 5.74090 5.74763 5.76209 5.79029 5.81731 49.87389 49.88503 49.89329 49.91066 49.91143 49.91868 49.92368 49.93508 49.93833 49.94595 49.95223 49.95895 49.96940 49.98848 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 -0.838447 0.384791 0.456832 -0.757018 0.428184 -0.806951 0.412241 0.325207 0.396605 -0.738744 0.349159 -0.751512 0.339026 -0.738194 0.370642 0.377538 -0.751104 0.367389 0.387561 -0.729591 0.323764 0.386551 -0.783289 0.427449 0.346050 -0.782967 0.411052 0.361767 -0.822826 0.428094 0.407682 -0.753438 0.360463 0.392172 -0.722038 0.310927 0.402602 -0.726336 0.383925 0.361730 0.354867 0.448186 -0.00000 -5.09396979e-01 1.95925562e+00 -1.33960354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2948 4.9799 -3.4049 6.1701 -95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474 3.0187 5.7706 -8.7893 6.1579 21.9116 -20.4474 -92.7570 34.4458 -0.4797 27.9879 -4.7640 -28.2919 -4.7659 65.3331 -49.9126 47.8686 -2774.4393 -2696.0506 -1186.2385 27.7207 252.8048 101.6822 -296.5801 173.9037 -45.7155 -551.4108 -691.0171 -675.0029 -173.1254 49.5279 31.7762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.742373 9.589E-9 1.354E-4 -18.5531812,4.0404268,14.5127544,-14.1257152,-7.9407967,1.5334187 C01 [X(H28O14)] 0.3760543 -0.1948328 -2.3902571 0.000094523 0.000231861 0.000101026 -0.000064998 0.000004120 -0.000022715 0.000145818 0.000239554 -0.000055347 0.000013795 0.000133266 -0.000004034 -0.000223606 -0.000141494 -0.000174396 -0.000043303 -0.000145086 0.000021493 -0.000156227 0.000103224 -0.000035657 -0.000006231 -0.000028710 0.000138829 -0.000011958 0.000013692 0.000056801 -0.000183970 -0.000001362 -0.000126211 0.000097669 0.000019510 0.000013296 -0.000208839 0.000080230 0.000019128 0.000068265 -0.000166082 0.000008731 0.000109067 0.000035263 0.000052610 -0.000035562 -0.000052161 -0.000114565 -0.000207871 -0.000034225 0.000106758 0.000133871 -0.000165924 -0.000214863 0.000017417 0.000267666 -0.000042277 0.000019784 -0.000099555 0.000313386 0.000286097 0.000167120 0.000030959 -0.000165856 0.000052692 0.000034355 0.000005948 -0.000246558 -0.000274211 -0.000029843 -0.000327824 -0.000112764 0.000003492 0.000301807 0.000109498 0.000005042 -0.000002778 -0.000010892 -0.000036775 -0.000035636 0.000029406 0.000146792 0.000051034 0.000049541 0.000096054 0.000045723 -0.000120170 0.000043546 0.000121985 -0.000169628 0.000052493 -0.000036915 0.000229001 0.000009124 -0.000071248 0.000068678 -0.000158369 -0.000107902 -0.000154407 0.000226797 0.000095036 0.000124179 0.000038136 -0.000007351 0.000010982 0.000267248 -0.000146900 0.000053320 -0.000056723 0.000001893 0.000031451 -0.000091383 -0.000021173 -0.000136765 -0.000254703 -0.000173709 0.000149168 0.000447828 0.000004830 -0.000005359 -0.000302492 -0.000163979 0.000126637 -0.000150794 0.000139961 -0.000042141 0.000060699 0.000066109 -0.000062830 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:-.7073,-1.761,1.2143;.3446,-2.1908,-2.7588;1.3218,1.5228,-.7839;-2.1963,2.091,-.5024;-1.8309,1.68,.3242;1.8893,3.0034,-.0586;1.0744,3.5257,-.22;-3.085,2.3912,-.2728;1.7982,2.6534,.8511;.3947,-3.001,-2.2049;.6261,-3.7196,-2.806;.8946,.676,-1.0629;.0636,.6528,-.5682;2.3777,-.8979,2.5764;2.2714,-1.2753,1.6847;1.6533,-1.306,3.095;1.8029,-1.7343,-.1095;1.6155,-.8381,-.4646;1.4708,-2.3353,-.8055;.1107,-2.0234,3.8349;.2715,-2.9498,4.0528;-.331,-2.0411,2.9605;1.4945,1.6925,2.3726;1.8635,.7791,2.4594;1.6001,2.1038,3.2394;-2.5138,-.0925,-2.2739;-2.3926,.6653,-1.6652;-1.6718,-.1644,-2.7622;-1.1278,.9324,1.6775;-.9987,-.0273,1.5046;-.2398,1.2656,1.9213;-2.1411,-2.5543,-.9988;-1.3305,-2.8468,-1.4599;-2.3451,-1.685,-1.4089;-.5153,4.3009,-.6539;-.4737,4.5829,-1.576;-1.1374,3.5398,-.6469;.0779,-.5129,-3.3661;.4818,.0324,-2.6547;.1833,-1.7785,.8054;.4591,-.2038,-4.1968;-1.3105,-2.0758,.5019; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF373 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:-.7073,-1.761,1.2143;.3446,-2.1908,-2.7588;1.3218,1.5228,-.7839;-2.1963,2.091,-.5024;-1.8309,1.68,.3242;1.8893,3.0034,-.0586;1.0744,3.5257,-.22;-3.085,2.3912,-.2728;1.7982,2.6534,.8511;.3947,-3.001,-2.2049;.6261,-3.7196,-2.806;.8946,.676,-1.0629;.0636,.6528,-.5682;2.3777,-.8979,2.5764;2.2714,-1.2753,1.6847;1.6533,-1.306,3.095;1.8029,-1.7343,-.1095;1.6155,-.8381,-.4646;1.4708,-2.3353,-.8055;.1107,-2.0234,3.8349;.2715,-2.9498,4.0528;-.331,-2.0411,2.9605;1.4945,1.6925,2.3726;1.8635,.7791,2.4594;1.6001,2.1038,3.2394;-2.5138,-.0925,-2.2739;-2.3926,.6653,-1.6652;-1.6718,-.1644,-2.7622;-1.1278,.9324,1.6775;-.9987,-.0273,1.5046;-.2398,1.2656,1.9213;-2.1411,-2.5543,-.9988;-1.3305,-2.8468,-1.4599;-2.3451,-1.685,-1.4089;-.5153,4.3009,-.6539;-.4737,4.5829,-1.576;-1.1374,3.5398,-.6469;.0779,-.5129,-3.3661;.4818,.0324,-2.6547;.1833,-1.7785,.8054;.4591,-.2038,-4.1968;-1.3105,-2.0758,.5019; Optimization 14H2O CONF373 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/CONF373/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 23 23 23 26 26 26 28 29 29 32 32 32 35 35 38 38 22 30 40 42 10 38 6 12 5 8 27 37 29 7 9 35 23 11 19 33 13 18 39 15 16 24 20 18 19 40 21 22 24 25 31 27 28 34 38 30 31 33 34 42 36 37 39 41 1.808 1.7819 0.9802 0.9851 0.9827 1.8042 1.7436 0.9886 0.9928 0.9658 1.8502 1.8003 1.6985 0.9813 0.9789 1.8211 1.825 0.9651 1.8866 1.8855 0.9674 1.7805 1.766 0.974 0.98 1.7579 1.8551 0.982 0.9778 1.8606 0.9651 0.9798 0.989 0.9651 1.8422 0.9794 0.976 1.8201 1.8835 0.9836 0.9793 0.9774 0.9826 1.7807 0.9652 0.983 0.9832 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 22 22 22 30 30 40 5 5 5 8 8 27 3 3 7 2 2 2 11 11 19 3 3 3 13 13 18 15 15 16 18 18 19 12 10 16 16 21 1 9 9 9 24 24 25 27 27 28 5 5 30 33 33 34 10 7 7 36 2 2 2 28 28 39 12 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 39 30 40 42 40 42 42 8 27 37 27 37 37 7 9 9 11 19 33 19 33 33 13 18 39 18 39 39 16 24 24 19 40 40 17 17 21 22 22 20 24 25 31 25 31 31 28 34 34 30 31 31 34 42 42 32 36 37 37 28 39 41 39 41 41 38 91.5721 102.1871 140.9274 103.5247 109.1783 104.4174 105.6225 104.0845 100.5735 106.9347 108.0716 129.2058 96.5025 93.0177 105.4143 105.9652 98.9925 96.2316 126.0201 121.7606 101.5333 104.3315 117.2977 131.8777 98.9503 104.5578 95.0226 104.029 106.0674 102.4924 103.8108 91.9135 92.2762 167.1181 159.8278 108.8257 91.4883 105.0326 162.3454 119.8268 120.4056 94.2664 105.9037 99.1322 114.9428 105.1433 111.7224 95.3573 110.1016 115.0857 104.8769 103.8898 95.2312 102.1716 165.8713 108.323 102.7746 105.0786 101.6233 102.2084 121.9663 92.6951 125.7156 106.4344 161.8838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 6 4 6 6 14 14 4 26 1 23 26 4 1 1 10 6 4 6 6 14 14 4 26 1 23 26 4 1 1 2 3 5 7 9 16 24 27 28 30 31 34 37 40 42 2 3 5 7 9 16 24 27 28 30 31 34 37 40 42 38 12 29 35 23 20 23 26 38 29 29 32 35 17 32 38 12 29 35 23 20 23 26 38 29 29 32 35 17 32 1 4 2 1 2 2 1 1 1 3 2 2 3 4 4 1 4 2 1 2 2 1 1 1 3 2 2 3 4 4 -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 -2 164.6065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2942 176.6886 174.5542 168.1564 171.6784 174.9753 180.0288 167.3929 179.1993 175.7804 172.6078 177.0958 175.533 177.3492 181.0166 187.3522 178.4252 185.7639 181.2609 184.3194 179.1695 178.9012 178.2717 181.8761 174.808 179.692 184.3345 183.1189 169.1021 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 22 22 30 30 42 42 30 40 42 22 22 40 40 42 42 22 22 30 30 40 40 5 5 8 8 37 37 8 8 27 27 37 37 5 5 8 8 27 27 7 7 7 9 9 9 3 3 3 7 7 7 3 3 9 9 11 11 11 19 19 19 33 33 33 2 11 33 2 11 19 3 13 39 3 13 18 15 15 24 24 15 15 15 16 16 16 19 40 18 40 16 21 9 9 24 24 25 25 27 27 28 28 27 27 27 34 34 34 34 42 2 28 41 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 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 38 38 38 17 17 17 17 17 17 22 22 22 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 35 38 38 38 38 38 38 38 38 38 19 19 19 33 33 33 18 18 18 39 39 39 20 20 20 20 23 23 23 23 23 23 18 18 19 19 22 22 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 33 33 39 39 39 18 19 18 19 18 19 20 20 20 5 31 5 31 5 31 33 34 33 34 33 34 28 34 28 34 28 34 30 31 30 31 30 31 7 36 7 36 7 36 13 18 39 13 18 39 24 25 31 24 25 31 36 37 36 37 28 39 41 28 39 41 28 39 41 17 17 17 32 32 32 17 17 17 38 38 38 21 22 21 22 9 25 31 9 25 31 12 12 10 10 1 1 5 30 5 30 5 30 33 42 33 42 2 39 41 2 39 41 10 10 12 12 12 -123.2361 132.935 -28.1137 -131.9426 84.8042 -19.0247 -67.6499 36.5481 168.6262 -169.0406 66.8953 88.1608 -35.9033 -22.6389 -146.7029 -112.6076 142.854 121.4322 16.8939 14.2304 -90.308 -90.1371 12.3692 158.4959 -98.9978 26.7575 129.2638 113.9447 -128.7642 1.2265 118.5176 -133.1319 -15.8408 42.0372 155.2671 151.9204 -94.8496 -74.707 38.5229 -50.2669 -154.8559 71.6339 55.2299 -49.359 177.1308 48.3766 -174.8946 -52.7692 143.7963 -79.4749 42.6506 -81.3623 28.3108 -174.9448 -65.2718 124.1168 -141.9301 -23.6982 -102.7673 -8.8143 109.4177 -1.256 92.697 -149.071 46.3856 163.7317 -51.9201 -58.0432 -171.1856 42.4871 139.2373 27.9364 -77.6849 -163.7996 -38.6087 62.0047 77.1946 -28.2468 -174.4512 80.1074 -35.986 -179.0523 62.4649 -144.0514 72.8824 -45.6005 66.4037 -26.4126 -33.5219 59.0104 -11.833 -121.7839 -9.9078 109.6057 -130.8469 -11.3334 117.6906 -122.7959 -113.335 -15.9249 -5.7079 91.7021 118.4452 15.9841 -96.4607 6.5002 -95.961 151.5942 55.1599 -48.7704 -48.8396 53.667 -177.7838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00024 0.00026 0.00029 0.00043 0.00053 0.00069 0.00079 0.00097 0.00115 0.00163 0.00178 0.00199 0.00223 0.00230 0.00266 0.00277 0.00298 0.00339 0.00348 0.00358 0.00394 0.00417 0.00455 0.00487 0.00524 0.00550 0.00580 0.00604 0.00637 0.00647 0.00667 0.00694 0.00706 0.00741 0.00751 0.00766 0.00831 0.00885 0.00897 0.00921 0.00943 0.00963 0.01010 0.01019 0.01057 0.01083 0.01118 0.01142 0.01156 0.01191 0.01208 0.01234 0.01251 0.01297 0.01301 0.01332 0.01351 0.01455 0.01457 0.01478 0.01506 0.01535 0.01570 0.01592 0.01652 0.01724 0.01739 0.01786 0.01840 0.01917 0.01971 0.01993 0.02228 0.02610 0.02975 0.03306 0.03744 0.03885 0.04022 0.04162 0.04321 0.04452 0.04668 0.04993 0.05508 0.05712 0.05814 0.06301 0.06312 0.06713 0.10653 0.33247 0.36415 0.38028 0.38590 0.40222 0.40299 0.41955 0.42816 0.43268 0.43614 0.43915 0.45336 0.45424 0.45794 0.46048 0.46224 0.46672 0.47003 0.47035 0.47764 0.47966 0.52344 0.52412 0.52674 0.52700 0.52703 0.52736 0.52788 Angle between NR and scaled steps= 50.33 degrees. Angle between quadratic step and forces= 67.97 degrees. 1 2 3 0.02232035 0.00045204 0.00000013 0.00042591 0.00018500 0.00018500 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 3.41671 3.36727 1.85226 1.86164 1.85706 3.40948 3.29499 1.86826 1.87618 1.82505 3.49635 3.40215 3.20970 1.85435 1.84986 3.44142 3.44884 1.82369 3.56512 3.56310 1.82814 3.36464 3.33725 1.84067 1.85189 3.32192 3.50571 1.85576 1.84770 3.51610 1.82385 1.85148 1.86887 1.82385 3.48124 1.85087 1.84433 3.43952 3.55935 1.85872 1.85061 1.84694 1.85676 3.36509 1.82393 1.85767 1.85793 1.82335 1.59823 1.78350 2.45965 1.80685 1.90552 1.82243 1.84346 1.81662 1.75534 1.86636 1.88620 2.25507 1.68429 1.62346 1.83983 1.84944 1.72775 1.67956 2.19947 2.12512 1.77209 1.82093 2.04723 2.30170 1.72701 1.82488 1.65846 1.81565 1.85122 1.78883 1.81184 1.60419 1.61052 2.91676 2.78952 1.89937 1.59677 1.83317 2.83346 2.09137 2.10147 1.64526 1.84837 1.73018 2.00613 1.83510 1.94992 1.66430 1.92164 2.00862 1.83045 1.81322 1.66210 1.78323 2.89500 1.89059 1.79375 1.83397 1.77366 1.78387 2.12871 1.61784 2.19415 1.85763 2.82541 2.87292 3.02455 3.08380 3.04655 2.93488 2.99635 3.05390 3.14210 2.92156 3.12762 3.06795 3.01257 3.09091 3.06363 3.09533 3.15934 3.26991 3.11411 3.24219 3.16360 3.21698 3.12710 3.12241 3.11143 3.17434 3.05097 3.13622 3.21724 3.19603 2.95139 -2.15088 2.32015 -0.49068 -2.30283 1.48011 -0.33204 -1.18071 0.63788 2.94308 -2.95032 1.16754 1.53870 -0.62663 -0.39512 -2.56045 -1.96537 2.49327 2.11939 0.29485 0.24837 -1.57617 -1.57319 0.21588 2.76627 -1.72784 0.46701 2.25608 1.98871 -2.24736 0.02141 2.06852 -2.32359 -0.27647 0.73369 2.70992 2.65151 -1.65544 -1.30388 0.67235 -0.87732 -2.70275 1.25025 0.96394 -0.86148 3.09152 0.84433 -3.05249 -0.92100 2.50972 -1.38710 0.74439 -1.42004 0.49412 -3.05336 -1.13921 2.16625 -2.47715 -0.41361 -1.79363 -0.15384 1.90970 -0.02192 1.61787 -2.60178 0.80958 2.85766 -0.90618 -1.01305 -2.98775 0.74154 2.43015 0.48758 -1.35586 -2.85884 -0.67385 1.08219 1.34730 -0.49300 -3.04475 1.39814 -0.62808 -3.12505 1.09022 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0.00003 -0.00003 -0.00001 -0.00003 0.00008 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00010 -0.00008 -0.00003 -0.00003 -0.00002 0.00010 0.00002 0.00010 -0.00004 0.00003 0.00004 0.00009 0.00004 -0.00012 -0.00007 -0.00010 -0.00002 -0.00004 0.00011 0.00002 0.00005 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00000 0.00003 -0.00004 -0.00000 0.00005 -0.00000 0.00009 -0.00012 0.00000 0.00003 0.00000 0.00006 -0.00004 -0.00005 -0.00013 0.00002 0.00001 0.00009 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00005 -0.00001 0.00003 -0.00003 0.00006 -0.00000 -0.00004 -0.00000 -0.00000 0.00004 -0.00009 -0.00005 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00003 0.00001 -0.00005 0.00001 -0.00007 -0.00002 0.00002 0.00007 -0.00005 0.00003 -0.00004 -0.00005 0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00005 0.00005 -0.00000 0.00005 0.00005 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-0.00347 -0.00451 0.00221 0.00026 0.00525 -0.00256 -0.01793 0.01472 0.00213 -0.00067 0.00965 -0.01630 -0.01932 0.02666 -0.00062 0.00012 0.00101 -0.00624 0.00062 -0.00179 -0.01576 -0.00949 0.00226 0.03243 0.00727 0.00032 -0.00723 0.01265 -0.00148 -0.02130 0.00013 0.00463 0.00443 -0.00195 0.01424 -0.00832 0.03386 0.03410 0.00232 0.00067 -0.00778 -0.00117 0.00884 0.01135 0.01907 0.00041 0.00753 0.00011 0.02703 0.02063 -0.04949 0.00126 -0.00109 -0.00909 -0.00301 0.00527 0.00733 -0.00761 0.00220 -0.00734 -0.00499 0.00606 -0.01318 -0.00103 -0.00072 -0.00560 -0.01086 0.00335 0.00158 0.00908 -0.00195 0.00379 -0.00915 0.00535 0.00022 0.01210 0.00285 -0.00969 0.00511 0.00253 0.00913 -0.00549 0.00261 0.01425 0.01399 0.01546 0.01520 0.00436 0.00410 0.04560 0.04407 0.05051 0.02973 -0.02714 0.02836 -0.02851 0.03463 -0.02224 -0.02596 -0.02511 -0.02135 -0.02050 -0.01784 -0.01699 0.02455 0.01538 0.02789 0.01872 -0.01932 -0.02849 -0.01552 0.03398 -0.02593 0.02357 -0.01121 0.03829 -0.04007 -0.01908 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-0.02226 -0.02591 -0.02499 -0.02133 -0.02040 -0.01792 -0.01700 0.02441 0.01528 0.02808 0.01895 -0.01914 -0.02827 -0.01594 0.03456 -0.02620 0.02430 -0.01194 0.03856 -0.04001 -0.01894 -0.04389 -0.02283 0.00895 0.03002 -0.04481 -0.02161 -0.01982 -0.04344 -0.02023 -0.01844 -0.00003 0.01526 0.00441 -0.00665 0.00864 -0.00221 -0.01733 -0.00521 -0.01262 -0.00050 0.00311 0.02501 0.04395 -0.01342 0.00848 0.02742 -0.01171 0.01019 0.02913 -0.03189 -0.03667 -0.03081 0.01559 0.01147 0.02073 -0.00299 0.00611 -0.01840 0.02022 0.03774 0.02113 0.02821 0.02212 0.02756 0.02147 0.00281 -0.01424 -0.01966 0.00555 -0.01151 -0.01692 0.01146 0.02805 0.03024 0.02451 -0.04875 -0.08460 -0.01700 0.04467 -0.02658 0.03509 -0.03174 0.02994 -0.00052 -0.00857 -0.00373 -0.01178 0.02610 0.02236 0.02115 0.01247 0.00873 0.00752 -0.01331 -0.00999 -0.02240 -0.00987 -0.05430 3.40915 3.35879 1.85084 1.86190 1.85671 3.40949 3.29238 1.86853 1.87479 1.82512 3.49304 3.40043 3.21257 1.85498 1.84934 3.42567 3.45496 1.82368 3.57214 3.55138 1.82901 3.37375 3.33146 1.84076 1.85270 3.32693 3.48718 1.85569 1.84729 3.54072 1.82373 1.85194 1.86791 1.82383 3.47407 1.85077 1.84609 3.44257 3.52501 1.85913 1.85102 1.84723 1.85653 3.36402 1.82389 1.85768 1.85896 1.82339 1.60205 1.78313 2.46388 1.80469 1.89757 1.82292 1.84283 1.79054 1.74560 1.88523 1.89538 2.25650 1.68090 1.61893 1.84197 1.84971 1.73299 1.67696 2.18159 2.13978 1.77424 1.82034 2.05681 2.28548 1.70780 1.85157 1.65778 1.81583 1.85230 1.78232 1.81231 1.60238 1.59484 2.90727 2.79168 1.93171 1.60371 1.83324 2.82624 2.10397 2.09992 1.62409 1.84836 1.73498 2.01044 1.83318 1.96407 1.65612 1.95468 2.04221 1.83131 1.81380 1.65438 1.78201 2.90387 1.90171 1.81268 1.83430 1.78112 1.78383 2.15548 1.63849 2.14494 1.85882 2.82438 2.86381 3.02165 3.08930 3.05387 2.92720 2.99856 3.04676 3.13719 2.92746 3.11484 3.06737 3.01183 3.08554 3.05291 3.09871 3.16087 3.27901 3.11214 3.24607 3.15445 3.22244 3.12706 3.13442 3.11417 3.16451 3.05610 3.13861 3.22652 3.19048 2.95397 -2.13675 2.33407 -0.47525 -2.28762 1.48444 -0.32793 -1.13531 0.68192 2.99348 -2.92041 1.14056 1.56719 -0.65503 -0.36049 -2.58271 -1.99129 2.46828 2.09806 0.27445 0.23045 -1.59317 -1.54878 0.23116 2.79436 -1.70888 0.44787 2.22781 1.97277 -2.21280 -0.00480 2.09282 -2.33553 -0.23791 0.69368 2.69098 2.60762 -1.67826 -1.29493 0.70237 -0.92213 -2.72435 1.23043 0.92051 -0.88171 3.07307 0.84430 -3.03723 -0.91659 2.50307 -1.37846 0.74218 -1.43737 0.48891 -3.06598 -1.13971 2.16936 -2.45214 -0.36966 -1.80705 -0.14536 1.93712 -0.03363 1.62805 -2.57265 0.77770 2.82099 -0.93699 -0.99745 -2.97628 0.76227 2.42716 0.49369 -1.37426 -2.83862 -0.63611 1.10331 1.37551 -0.47088 -3.01718 1.41961 -0.62526 -3.13930 1.07056 -2.50862 1.26053 -0.81280 1.17042 -0.43294 -0.55483 1.05443 -0.25527 -2.21013 -0.18993 1.95765 -2.31029 -0.16271 2.02235 -2.11325 -1.97859 -0.28652 -0.10335 1.58872 2.09336 0.30133 -1.66241 0.12592 -1.66610 2.65334 0.94941 -0.86119 -0.87481 0.92679 3.12598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000058 0.115318 0.022348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.461060e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1290.9708043392 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) -0.0459246575 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.132397 0.000000 4.346732 4.318115 0.000000 4.472412 5.466298 3.574800 0.000000 3.727714 5.405629 3.345547 0.992831 0.000000 5.573390 6.054506 1.743635 4.209712 3.967145 0.000000 5.760307 6.297322 2.095400 3.582672 3.484772 0.981280 0.000000 5.010585 6.239899 4.520593 0.965775 1.560407 5.016467 4.311711 0.000000 5.088877 6.213711 2.044072 4.254866 3.794136 0.978905 1.559424 5.017714 0.000000 3.800392 0.982716 4.831512 5.961519 5.767305 6.549283 6.855595 6.702003 6.578799 0.000000 4.666614 1.555239 5.661814 6.858217 6.707567 7.371784 7.706032 7.584920 7.440666 0.965054 0.000000 3.700139 3.375993 0.988638 3.445244 3.218788 2.723001 2.977132 4.404923 2.896477 3.882589 4.736282 0.000000 3.098097 3.600492 1.544918 2.679469 2.332537 3.019693 3.065388 3.608706 3.004275 4.017271 4.943905 0.967409 0.000000 3.480995 5.853983 4.273887 6.271656 5.424988 4.733030 5.393152 6.984052 3.990523 5.587091 6.324607 4.233301 4.200974 0.000000 3.054441 4.929051 3.850340 6.006267 5.235814 4.635974 5.301873 6.779796 4.043951 4.650689 5.371102 3.640380 3.696967 0.974041 0.000000 3.052278 6.063224 4.812322 6.269033 5.360403 5.345307 5.888117 6.889360 4.553421 5.704903 6.457796 4.668225 4.447869 0.979977 1.540096 0.000000 2.838006 3.058412 3.360790 5.548007 5.005031 4.738743 5.311314 6.398256 4.491601 2.824560 3.549339 2.746540 2.988946 2.871205 1.910336 3.236471 0.000000 3.010990 2.950955 2.400438 4.807337 4.340635 3.872601 4.404002 5.706115 3.735650 3.032617 3.842418 1.780489 2.154524 3.135646 2.289341 3.590491 0.982028 0.000000 3.025469 2.259310 3.861075 5.755964 5.319821 5.406951 5.903501 6.586239 5.266771 1.886579 2.575237 3.076755 3.311396 3.784956 2.822404 4.038188 0.977760 1.542341 0.000000 2.757717 6.599886 5.947734 6.408008 5.459861 6.602371 6.939950 6.824516 5.798562 6.124912 6.873421 5.647044 5.152778 2.826632 3.138652 1.855142 4.301731 4.706896 4.845602 0.000000 3.229245 6.854125 6.670918 7.228381 6.305377 7.413591 7.799550 7.648711 6.631568 6.259107 6.911010 6.301179 5.863056 3.290321 3.522950 2.351295 4.598624 5.164568 5.041722 0.965141 0.000000 1.808046 5.760972 5.427130 5.704812 4.800650 6.284223 6.563483 6.138674 5.569676 5.303696 6.081641 5.007210 4.456925 2.965061 2.997732 2.120353 3.751335 4.119163 4.185178 0.979761 1.543357 0.000000 4.256342 6.537101 3.165816 4.695414 3.905754 2.790205 3.202935 5.334679 1.825048 6.647697 7.540797 3.632601 3.431788 2.744359 3.143932 3.088394 4.242493 3.803764 5.130732 4.226224 5.086193 4.197330 0.000000 3.822467 6.193270 3.371302 5.193807 4.361172 3.359870 3.917372 5.878091 2.470689 6.180737 7.035198 3.654558 3.524512 1.757883 2.233092 2.189927 3.594396 3.350625 4.529150 3.580225 4.356327 3.608340 0.988966 0.000000 4.935734 7.483132 4.074498 5.330430 4.522109 3.430652 3.776915 5.862423 2.458715 7.559841 8.450284 4.587511 4.354736 3.170844 3.779621 3.413289 5.097705 4.730164 6.006936 4.427946 5.288228 4.581124 0.965142 1.559697 0.000000 4.267912 3.578858 4.420534 2.829509 3.218377 5.820583 5.494042 3.240199 5.991480 4.113846 4.826814 3.697863 3.179204 6.935418 6.321955 6.903788 5.100369 4.569479 4.802398 6.923349 7.479887 5.996654 6.390811 6.505692 7.220996 0.000000 4.125403 4.104275 3.912710 1.850189 2.302815 5.136453 4.721327 2.323120 5.277020 4.637019 5.444367 3.341968 2.690043 6.571926 6.061387 6.550967 5.077433 4.445936 4.966711 6.614078 7.270593 5.742063 5.698169 5.927893 6.485791 0.979437 0.000000 4.392339 2.858712 3.965151 3.235455 3.599043 5.479624 5.255597 3.837312 5.747742 3.553550 4.233445 3.190716 2.914279 6.740717 6.046343 6.831340 4.644923 4.066851 4.291576 7.081995 7.614427 6.170012 6.311928 6.376050 7.201991 0.975977 1.552824 0.000000 2.765090 5.621615 3.522483 2.690051 1.698503 4.050454 3.895567 3.124537 3.493736 5.732561 6.694705 3.415471 2.557476 4.055369 4.053124 3.841102 4.346626 3.904975 4.857521 3.863224 4.761399 3.334974 2.817338 3.095582 3.354502 4.310996 3.583981 4.605437 0.000000 1.781883 4.965993 3.608959 3.154242 2.236227 4.468655 4.460391 3.655220 3.928789 4.954240 5.903762 3.266612 2.426333 3.647829 3.504731 3.346315 3.656203 3.371793 4.094092 3.262765 4.080201 2.573113 3.150732 3.123137 3.782112 4.071386 3.531282 4.321714 0.983593 0.000000 3.143068 5.847338 3.134180 3.222404 2.292243 3.387197 3.379391 3.765188 2.687883 5.969240 6.924582 3.246505 2.581719 3.458439 3.580187 3.402133 4.158831 3.682429 4.829913 3.821253 4.751202 3.467296 1.842193 2.224868 2.413456 4.961353 4.225906 5.102072 0.979303 1.555988 0.000000 2.753732 3.067252 5.353581 4.672029 4.447014 6.929369 6.921846 5.086791 6.786739 2.843335 3.504466 4.433334 3.915505 5.995418 5.320432 5.719705 4.125329 4.164432 3.623637 5.358785 5.612112 4.383579 6.528350 6.253572 7.325018 2.797355 3.297389 3.006900 4.510678 3.736008 5.170456 0.000000 2.952747 2.218817 5.156076 5.103692 4.891359 6.823153 6.923082 5.650087 6.736541 1.885513 2.530233 4.185543 3.871096 5.817239 5.033051 5.658992 3.588778 3.701899 2.921773 5.548800 5.741675 4.603029 6.578284 6.221663 7.428264 3.106274 3.674865 3.001302 4.915923 4.104593 5.434503 0.977360 0.000000 3.093455 3.051582 4.911933 3.886110 3.819873 6.460243 6.344896 4.295732 6.410597 3.141971 3.862566 4.023654 3.460285 6.229489 5.572247 6.034563 4.347021 4.158723 3.917601 5.800183 6.186779 4.824381 6.360028 6.224751 7.178115 1.820118 2.364679 2.144078 4.225917 3.612350 4.922265 0.982555 1.543276 0.000000 6.346233 6.878418 3.333170 2.780741 3.091395 2.796468 1.821124 3.224275 3.214239 7.520105 8.382353 3.910901 3.694788 6.769915 6.657991 7.084866 6.488012 5.566496 6.928743 7.780621 8.680141 7.301960 4.472498 5.268305 4.945655 5.091196 4.214885 5.071656 4.142205 4.860636 3.990106 7.053810 7.239061 6.304738 0.000000 6.934377 6.924646 3.635293 3.213896 3.725490 3.222009 2.313703 3.649758 3.843829 7.659259 8.464828 4.171204 4.092649 7.443893 7.244708 7.811660 6.873126 5.914960 7.227438 8.559319 9.432902 8.029731 5.274489 6.018005 5.799510 5.148522 4.363204 5.037714 4.933501 5.569438 4.826019 7.351996 7.479755 6.543384 0.965182 0.000000 5.634563 6.284574 3.183529 1.800341 2.209732 3.129679 2.252674 2.291870 3.412795 6.896131 7.776293 3.535995 3.127837 6.514496 6.343606 6.728480 6.062187 5.174716 6.429990 7.252146 8.135556 6.694017 4.411052 5.126068 4.965788 4.211265 3.297801 4.298954 3.493133 4.167988 3.545951 6.186208 6.441010 5.416439 0.983035 1.546475 0.000000 4.811962 1.804220 3.515641 4.489189 4.698010 5.156162 5.215543 5.292101 5.547070 2.763930 3.301059 2.717679 3.031104 6.383643 5.559131 6.697593 3.882419 3.299812 3.437744 7.357770 7.811300 6.521393 6.309073 6.228543 7.266147 2.843675 3.222519 1.883525 5.383395 5.011829 5.587606 3.833413 3.326253 3.327944 5.557133 5.429163 5.029484 0.000000 4.427179 2.229812 2.535175 4.005294 4.115545 4.189057 4.299128 4.894877 4.570916 3.067755 3.757786 1.765996 2.216637 5.641294 4.872717 6.018592 3.368161 2.615233 3.162840 6.817515 7.343596 6.040733 5.390367 5.349863 6.346773 3.022286 3.105169 2.165282 4.708413 4.415314 4.793936 4.038857 3.605747 3.534511 4.818559 4.773221 4.353768 0.983172 0.000000 0.980172 3.591540 3.836758 4.727121 4.031143 5.150092 5.475369 5.406527 4.717161 3.255890 4.123865 3.165586 2.795028 2.954186 2.320868 2.761627 1.860638 2.132692 2.136000 3.040220 3.453330 2.231144 4.027810 3.478488 4.796199 4.427044 4.325630 4.332973 3.135012 2.225479 3.269674 3.042992 2.926478 3.362217 6.291026 6.824182 5.669022 4.360536 3.916708 0.000000 5.750340 2.455498 3.920917 5.095607 5.406727 5.427404 5.486603 5.890012 5.952975 3.434611 3.784635 3.284133 3.749287 7.073857 6.247043 7.470788 4.566709 3.958421 4.131376 8.242605 8.696697 7.431511 6.915636 6.873429 7.869158 3.542328 3.911079 2.569138 6.190071 5.887449 6.330826 4.744807 4.204628 4.222562 5.813295 5.536279 5.400449 0.964875 1.560251 5.251479 0.000000 0.985139 3.658524 4.640340 4.376664 3.795852 6.029219 6.130705 4.868526 5.670206 3.330286 4.170772 3.857944 3.237039 4.392479 3.856147 4.012607 3.191234 3.320807 3.084216 3.623668 3.984397 2.646725 5.056456 4.696421 5.782207 3.617506 3.657953 3.799823 3.234859 2.301942 3.784968 1.780730 2.107984 2.207762 6.529233 7.025347 5.734521 4.396830 4.197772 1.553086 5.358591 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:-1.6234,-1.0811,1.1175;-2.5418,1.9835,-1.4982;1.4827,.4187,-1.5277;1.8134,1.7001,1.7931;1.5558,.7413,1.8014;3.0919,-.2224,-1.727;3.5211,.3417,-1.0484;2.0744,1.9071,2.6996;2.8714,-1.0587,-1.2685;-3.2569,1.3332,-1.3209;-4.0351,1.6604,-1.7887;.5741,.7054,-1.2638;.5589,.5981,-.3025;-.3374,-3.4258,-1.111;-.847,-2.6438,-1.3895;-.7207,-3.6613,-.2404;-1.5957,-.9167,-1.7157;-.7774,-.3746,-1.6846;-2.3149,-.2544,-1.7095;-1.4399,-3.8109,1.4631;-2.3098,-4.224,1.3988;-1.6179,-2.8481,1.5002;2.1204,-2.4572,-.3679;1.2603,-2.8357,-.6761;2.6598,-3.2109,-.0988;-.6215,3.0625,1.3225;.2235,2.5906,1.4733;-.6984,3.1442,.353;1.0683,-.8837,1.7188;.1065,-.9384,1.5201;1.5006,-1.4117,1.0164;-2.8367,1.3626,1.491;-3.1296,1.3965,.5592;-2.0542,1.9565,1.514;4.1008,1.5091,.2234;4.2485,2.3659,-.1958;3.3031,1.6331,.7844;-.9951,2.9124,-1.4925;-.3231,2.1978,-1.558;-1.6313,-1.0817,.1373;-.7811,3.5524,-2.1822;-2.0834,-.2461,1.366; 0.3155681 0.3130268 0.2229831 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= 1.51D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74237295304 -1070.74237295 1 1.067074614874e+03 -5.111815597814e+03 1.683060324684e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.14D+01 1.42D+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= 2.20D+00 1.60D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.26D-02 1.29D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.58D-05 5.70D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.73D-08 1.84D-05. 65 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.08D-10 6.67D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.75D-14 2.88D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.05D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.203 0.666 158.948 0.125 0.055 151.319 148.348 0.119 146.946 0.461 -0.872 141.103 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14793.600S Tue Nov 5 04:40:22 2024 -19.13138 -19.12998 -19.12942 -19.12804 -19.12783 -19.12402 -19.12302 -19.11839 -19.11830 -19.11827 -19.11386 -19.11349 -19.11333 -19.11319 -1.03188 -1.02413 -1.02154 -1.02015 -1.01622 -1.01391 -1.01089 -1.00795 -1.00476 -1.00425 -0.99639 -0.99376 -0.99222 -0.98828 -0.55187 -0.54180 -0.54000 -0.53860 -0.53578 -0.53314 -0.53164 -0.52788 -0.52723 -0.52414 -0.52367 -0.52010 -0.51912 -0.51579 -0.44226 -0.43165 -0.43061 -0.42167 -0.41698 -0.41310 -0.40152 -0.39941 -0.39839 -0.39618 -0.38654 -0.38079 -0.37664 -0.36866 -0.33321 -0.32892 -0.32888 -0.32752 -0.32503 -0.32408 -0.32244 -0.32107 -0.32047 -0.31803 -0.31699 -0.31530 -0.31396 -0.31159 -0.00191 0.02879 0.03032 0.04636 0.06138 0.06175 0.07065 0.07669 0.08298 0.09888 0.10372 0.10672 0.11092 0.11687 0.11984 0.12229 0.12765 0.13728 0.13987 0.14750 0.15577 0.15664 0.16045 0.16406 0.16587 0.16882 0.17021 0.17627 0.17970 0.18948 0.19298 0.19836 0.20083 0.20461 0.20962 0.21103 0.21547 0.21976 0.22398 0.23052 0.23423 0.23544 0.24114 0.24424 0.24853 0.25049 0.25620 0.25800 0.26219 0.26511 0.26862 0.27354 0.27513 0.27936 0.28003 0.28401 0.28717 0.29001 0.29239 0.29538 0.30284 0.30614 0.31267 0.31586 0.31898 0.32536 0.34274 0.35753 0.35887 0.37805 0.38414 0.41190 0.41448 0.43785 0.44879 0.45944 0.46710 0.47083 0.47539 0.48940 0.49901 0.50757 0.51063 0.51858 0.52994 0.53430 0.54597 0.55213 0.55668 0.56137 0.57010 0.57432 0.58103 0.58440 0.59342 0.59777 0.60263 0.60812 0.61868 0.62308 0.63970 0.64505 0.65037 0.66627 0.67147 0.67410 0.67947 0.68257 0.69226 0.70478 0.70862 0.73637 0.93845 0.94521 0.95082 0.96417 0.97285 0.97654 0.98116 0.98917 0.99087 1.00067 1.01031 1.02334 1.02436 1.03098 1.03470 1.04540 1.04779 1.05395 1.06033 1.06400 1.07073 1.07305 1.07895 1.08611 1.09101 1.09536 1.09934 1.10496 1.10774 1.10915 1.11784 1.12424 1.13160 1.14241 1.15084 1.15433 1.15936 1.17141 1.18177 1.21474 1.21668 1.23004 1.24762 1.25412 1.26723 1.26959 1.27769 1.28857 1.29095 1.29480 1.29904 1.30509 1.31256 1.33130 1.33822 1.34180 1.34770 1.34972 1.36231 1.36815 1.37783 1.38664 1.39060 1.39877 1.41018 1.41245 1.42492 1.42657 1.43577 1.44280 1.46452 1.46803 1.47222 1.47541 1.48490 1.49891 1.51585 1.53015 1.53387 1.54313 1.55249 1.56382 1.57693 1.57885 1.58452 1.59729 1.60383 1.61945 1.62464 1.64288 1.65230 1.65485 1.67359 1.68279 1.68527 1.69657 1.70752 1.71098 1.72629 1.73420 1.74415 1.76102 1.76411 1.77756 1.78395 1.78804 1.80872 1.82135 1.84719 1.85731 1.86660 1.88735 2.01623 2.02930 2.03785 2.04133 2.04529 2.05542 2.17205 2.20245 2.22821 2.24323 2.25265 2.26471 2.26678 2.29129 2.30237 2.30908 2.32242 2.33787 2.34932 2.36303 2.37586 2.38941 2.41544 2.42533 2.43351 2.46313 2.49018 2.51689 2.54121 2.55161 2.58379 2.59096 2.59506 2.62458 2.66330 2.67756 2.68521 2.69209 2.70479 2.71628 2.72710 2.73407 2.74142 2.75189 2.75516 2.77791 2.79146 2.79913 2.81094 2.81990 2.82707 2.83530 2.85717 2.87273 2.88972 2.91398 3.06340 3.07090 3.07729 3.08067 3.08561 3.09515 3.09596 3.10412 3.10853 3.12064 3.12164 3.12816 3.13344 3.13627 3.13881 3.14528 3.14720 3.15403 3.15843 3.16086 3.16684 3.17307 3.17593 3.18096 3.18600 3.19309 3.20481 3.23386 3.28797 3.30289 3.31460 3.31939 3.32447 3.33042 3.33803 3.34194 3.35082 3.35480 3.35934 3.37535 3.38695 3.41343 3.69069 3.69626 3.69912 3.70669 3.72162 3.73012 3.73320 3.74333 3.74908 3.76062 3.76598 3.77341 3.79961 3.82610 3.90484 3.90929 3.91557 3.92088 3.92662 3.93137 3.93613 3.94093 3.94483 3.95358 3.96634 3.99589 4.00256 4.01639 5.00409 5.01585 5.02427 5.02973 5.03855 5.04070 5.04205 5.04564 5.05386 5.07489 5.08439 5.10194 5.13232 5.15093 5.35834 5.37388 5.38728 5.40695 5.42129 5.44119 5.44746 5.46418 5.47692 5.48230 5.49665 5.50964 5.54214 5.58496 5.64643 5.65882 5.66661 5.67105 5.67621 5.68303 5.70028 5.71276 5.73210 5.74090 5.74763 5.76209 5.79029 5.81731 49.87389 49.88503 49.89329 49.91065 49.91143 49.91868 49.92368 49.93508 49.93833 49.94595 49.95223 49.95895 49.96940 49.98847 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 -0.838447 0.384791 0.456832 -0.757017 0.428184 -0.806952 0.412242 0.325207 0.396605 -0.738745 0.349159 -0.751512 0.339026 -0.738196 0.370643 0.377539 -0.751105 0.367389 0.387561 -0.729591 0.323764 0.386551 -0.783288 0.427449 0.346050 -0.782968 0.411052 0.361768 -0.822827 0.428095 0.407683 -0.753439 0.360463 0.392172 -0.722038 0.310927 0.402602 -0.726336 0.383925 0.361730 0.354867 0.448186 -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 -0.028531 -0.003627 0.001895 -0.004794 0.044347 0.009986 0.003846 -0.019276 -0.009790 -0.010148 0.012951 -0.000804 -0.008509 0.012456 0.00000 -5.09397852e-01 1.95925746e+00 -1.33960450e+00 1.60202800e+02 6.66198678e-01 1.58947972e+02 1.24939521e-01 5.50422771e-02 1.51319192e+02 -14.0389 -0.0012 -0.0007 0.0009 9.4229 12.2742 17.2078 33.1616 37.7832 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 5.1795 33.0836 37.6982 44.6954 46.3778 54.7729 55.9824 59.2307 62.1283 68.4597 71.7590 80.7173 88.8117 99.4576 112.2576 130.3899 146.7182 161.8814 169.9203 171.5413 176.3287 178.3782 185.4851 189.3693 192.9761 200.0973 207.0656 213.4350 216.7356 220.2145 234.7571 240.7655 247.3692 255.5951 260.0244 265.6755 266.7810 275.3174 280.6806 297.6423 302.6230 343.6221 351.8862 385.2920 406.6486 413.1011 443.4459 459.0160 484.4199 499.4127 514.9215 527.3877 551.0817 564.4624 568.6696 579.0689 588.2930 611.7605 620.9858 632.3973 638.8930 644.9318 659.4557 662.7708 683.0935 688.4481 697.7926 714.4086 732.1920 737.8681 751.7049 771.4303 782.0750 817.0989 825.2801 837.3173 880.9648 922.4020 1599.5005 1600.2397 1613.2156 1615.6966 1620.2857 1622.6172 1632.3049 1639.3724 1643.4987 1646.7656 1659.6625 1665.0816 1668.9454 1671.9983 3216.3342 3290.6431 3304.4138 3358.3247 3409.1446 3419.5765 3421.0514 3440.4657 3448.8009 3464.9075 3478.0006 3484.8665 3505.6252 3510.2268 3516.4544 3532.8110 3542.0480 3555.2454 3574.1592 3595.0024 3647.4523 3811.3205 3819.2131 3829.1875 3830.0760 3830.8893 3832.2430 3835.2596 5.5189 5.6483 5.4183 6.0373 6.5950 6.4875 6.4357 6.2675 6.7798 6.6367 6.2640 6.7096 7.1743 7.0043 5.6900 5.6999 6.8310 6.1221 6.6871 3.0561 4.7593 4.0334 3.8423 5.0719 5.8877 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF373/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 CONF373 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 1290.9708043392 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) -0.0459246575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.132397 0.000000 4.346732 4.318115 0.000000 4.472412 5.466298 3.574800 0.000000 3.727714 5.405629 3.345547 0.992831 0.000000 5.573390 6.054506 1.743635 4.209712 3.967145 0.000000 5.760307 6.297322 2.095400 3.582672 3.484772 0.981280 0.000000 5.010585 6.239899 4.520593 0.965775 1.560407 5.016467 4.311711 0.000000 5.088877 6.213711 2.044072 4.254866 3.794136 0.978905 1.559424 5.017714 0.000000 3.800392 0.982716 4.831512 5.961519 5.767305 6.549283 6.855595 6.702003 6.578799 0.000000 4.666614 1.555239 5.661814 6.858217 6.707567 7.371784 7.706032 7.584920 7.440666 0.965054 0.000000 3.700139 3.375993 0.988638 3.445244 3.218788 2.723001 2.977132 4.404923 2.896477 3.882589 4.736282 0.000000 3.098097 3.600492 1.544918 2.679469 2.332537 3.019693 3.065388 3.608706 3.004275 4.017271 4.943905 0.967409 0.000000 3.480995 5.853983 4.273887 6.271656 5.424988 4.733030 5.393152 6.984052 3.990523 5.587091 6.324607 4.233301 4.200974 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7.413591 7.799550 7.648711 6.631568 6.259107 6.911010 6.301179 5.863056 3.290321 3.522950 2.351295 4.598624 5.164568 5.041722 0.965141 0.000000 1.808046 5.760972 5.427130 5.704812 4.800650 6.284223 6.563483 6.138674 5.569676 5.303696 6.081641 5.007210 4.456925 2.965061 2.997732 2.120353 3.751335 4.119163 4.185178 0.979761 1.543357 0.000000 4.256342 6.537101 3.165816 4.695414 3.905754 2.790205 3.202935 5.334679 1.825048 6.647697 7.540797 3.632601 3.431788 2.744359 3.143932 3.088394 4.242493 3.803764 5.130732 4.226224 5.086193 4.197330 0.000000 3.822467 6.193270 3.371302 5.193807 4.361172 3.359870 3.917372 5.878091 2.470689 6.180737 7.035198 3.654558 3.524512 1.757883 2.233092 2.189927 3.594396 3.350625 4.529150 3.580225 4.356327 3.608340 0.988966 0.000000 4.935734 7.483132 4.074498 5.330430 4.522109 3.430652 3.776915 5.862423 2.458715 7.559841 8.450284 4.587511 4.354736 3.170844 3.779621 3.413289 5.097705 4.730164 6.006936 4.427946 5.288228 4.581124 0.965142 1.559697 0.000000 4.267912 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5.741675 4.603029 6.578284 6.221663 7.428264 3.106274 3.674865 3.001302 4.915923 4.104593 5.434503 0.977360 0.000000 3.093455 3.051582 4.911933 3.886110 3.819873 6.460243 6.344896 4.295732 6.410597 3.141971 3.862566 4.023654 3.460285 6.229489 5.572247 6.034563 4.347021 4.158723 3.917601 5.800183 6.186779 4.824381 6.360028 6.224751 7.178115 1.820118 2.364679 2.144078 4.225917 3.612350 4.922265 0.982555 1.543276 0.000000 6.346233 6.878418 3.333170 2.780741 3.091395 2.796468 1.821124 3.224275 3.214239 7.520105 8.382353 3.910901 3.694788 6.769915 6.657991 7.084866 6.488012 5.566496 6.928743 7.780621 8.680141 7.301960 4.472498 5.268305 4.945655 5.091196 4.214885 5.071656 4.142205 4.860636 3.990106 7.053810 7.239061 6.304738 0.000000 6.934377 6.924646 3.635293 3.213896 3.725490 3.222009 2.313703 3.649758 3.843829 7.659259 8.464828 4.171204 4.092649 7.443893 7.244708 7.811660 6.873126 5.914960 7.227438 8.559319 9.432902 8.029731 5.274489 6.018005 5.799510 5.148522 4.363204 5.037714 4.933501 5.569438 4.826019 7.351996 7.479755 6.543384 0.965182 0.000000 5.634563 6.284574 3.183529 1.800341 2.209732 3.129679 2.252674 2.291870 3.412795 6.896131 7.776293 3.535995 3.127837 6.514496 6.343606 6.728480 6.062187 5.174716 6.429990 7.252146 8.135556 6.694017 4.411052 5.126068 4.965788 4.211265 3.297801 4.298954 3.493133 4.167988 3.545951 6.186208 6.441010 5.416439 0.983035 1.546475 0.000000 4.811962 1.804220 3.515641 4.489189 4.698010 5.156162 5.215543 5.292101 5.547070 2.763930 3.301059 2.717679 3.031104 6.383643 5.559131 6.697593 3.882419 3.299812 3.437744 7.357770 7.811300 6.521393 6.309073 6.228543 7.266147 2.843675 3.222519 1.883525 5.383395 5.011829 5.587606 3.833413 3.326253 3.327944 5.557133 5.429163 5.029484 0.000000 4.427179 2.229812 2.535175 4.005294 4.115545 4.189057 4.299128 4.894877 4.570916 3.067755 3.757786 1.765996 2.216637 5.641294 4.872717 6.018592 3.368161 2.615233 3.162840 6.817515 7.343596 6.040733 5.390367 5.349863 6.346773 3.022286 3.105169 2.165282 4.708413 4.415314 4.793936 4.038857 3.605747 3.534511 4.818559 4.773221 4.353768 0.983172 0.000000 0.980172 3.591540 3.836758 4.727121 4.031143 5.150092 5.475369 5.406527 4.717161 3.255890 4.123865 3.165586 2.795028 2.954186 2.320868 2.761627 1.860638 2.132692 2.136000 3.040220 3.453330 2.231144 4.027810 3.478488 4.796199 4.427044 4.325630 4.332973 3.135012 2.225479 3.269674 3.042992 2.926478 3.362217 6.291026 6.824182 5.669022 4.360536 3.916708 0.000000 5.750340 2.455498 3.920917 5.095607 5.406727 5.427404 5.486603 5.890012 5.952975 3.434611 3.784635 3.284133 3.749287 7.073857 6.247043 7.470788 4.566709 3.958421 4.131376 8.242605 8.696697 7.431511 6.915636 6.873429 7.869158 3.542328 3.911079 2.569138 6.190071 5.887449 6.330826 4.744807 4.204628 4.222562 5.813295 5.536279 5.400449 0.964875 1.560251 5.251479 0.000000 0.985139 3.658524 4.640340 4.376664 3.795852 6.029219 6.130705 4.868526 5.670206 3.330286 4.170772 3.857944 3.237039 4.392479 3.856147 4.012607 3.191234 3.320807 3.084216 3.623668 3.984397 2.646725 5.056456 4.696421 5.782207 3.617506 3.657953 3.799823 3.234859 2.301942 3.784968 1.780730 2.107984 2.207762 6.529233 7.025347 5.734521 4.396830 4.197772 1.553086 5.358591 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 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0.3155681 0.3130268 0.2229831 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= 1.51D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74237295304 -1070.74237295 1 1.067074537228e+03 -5.111815570632e+03 1.683060375147e+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. PT192.900S Tue Nov 5 04:40:47 2024 -19.13138 -19.12998 -19.12942 -19.12804 -19.12783 -19.12402 -19.12302 -19.11838 -19.11830 -19.11827 -19.11386 -19.11348 -19.11332 -19.11319 -1.03188 -1.02413 -1.02154 -1.02015 -1.01622 -1.01391 -1.01089 -1.00795 -1.00476 -1.00425 -0.99639 -0.99376 -0.99222 -0.98828 -0.55187 -0.54180 -0.54000 -0.53860 -0.53578 -0.53314 -0.53164 -0.52788 -0.52723 -0.52414 -0.52367 -0.52010 -0.51912 -0.51579 -0.44226 -0.43165 -0.43061 -0.42167 -0.41698 -0.41310 -0.40152 -0.39941 -0.39839 -0.39618 -0.38654 -0.38079 -0.37664 -0.36866 -0.33321 -0.32892 -0.32888 -0.32752 -0.32503 -0.32408 -0.32244 -0.32107 -0.32047 -0.31803 -0.31699 -0.31529 -0.31396 -0.31159 -0.00191 0.02879 0.03032 0.04636 0.06138 0.06175 0.07065 0.07669 0.08298 0.09888 0.10372 0.10672 0.11092 0.11687 0.11984 0.12229 0.12765 0.13728 0.13987 0.14750 0.15577 0.15664 0.16045 0.16406 0.16587 0.16882 0.17021 0.17627 0.17970 0.18948 0.19298 0.19836 0.20083 0.20461 0.20963 0.21103 0.21547 0.21976 0.22398 0.23052 0.23423 0.23544 0.24114 0.24424 0.24853 0.25049 0.25620 0.25800 0.26219 0.26511 0.26862 0.27354 0.27513 0.27936 0.28003 0.28401 0.28717 0.29001 0.29239 0.29538 0.30284 0.30614 0.31267 0.31586 0.31898 0.32536 0.34274 0.35753 0.35887 0.37805 0.38414 0.41190 0.41448 0.43785 0.44879 0.45944 0.46710 0.47083 0.47539 0.48940 0.49901 0.50757 0.51063 0.51859 0.52994 0.53430 0.54597 0.55213 0.55668 0.56137 0.57010 0.57432 0.58103 0.58440 0.59342 0.59777 0.60263 0.60812 0.61868 0.62308 0.63970 0.64505 0.65037 0.66627 0.67147 0.67410 0.67947 0.68257 0.69226 0.70478 0.70862 0.73637 0.93845 0.94521 0.95082 0.96417 0.97285 0.97654 0.98116 0.98917 0.99087 1.00067 1.01031 1.02334 1.02436 1.03098 1.03470 1.04540 1.04779 1.05395 1.06033 1.06400 1.07073 1.07305 1.07895 1.08611 1.09101 1.09536 1.09934 1.10496 1.10774 1.10915 1.11784 1.12424 1.13160 1.14241 1.15084 1.15433 1.15936 1.17141 1.18177 1.21474 1.21668 1.23004 1.24762 1.25412 1.26723 1.26959 1.27769 1.28857 1.29095 1.29480 1.29904 1.30509 1.31256 1.33130 1.33822 1.34180 1.34770 1.34972 1.36231 1.36815 1.37783 1.38664 1.39060 1.39877 1.41018 1.41245 1.42492 1.42657 1.43577 1.44280 1.46452 1.46803 1.47222 1.47541 1.48490 1.49891 1.51585 1.53015 1.53387 1.54313 1.55249 1.56382 1.57693 1.57885 1.58452 1.59729 1.60383 1.61945 1.62464 1.64288 1.65230 1.65485 1.67359 1.68279 1.68527 1.69657 1.70752 1.71098 1.72629 1.73420 1.74415 1.76102 1.76411 1.77756 1.78395 1.78804 1.80872 1.82135 1.84719 1.85731 1.86660 1.88735 2.01623 2.02930 2.03785 2.04133 2.04529 2.05542 2.17205 2.20245 2.22821 2.24323 2.25265 2.26471 2.26678 2.29129 2.30237 2.30908 2.32242 2.33787 2.34932 2.36303 2.37586 2.38941 2.41544 2.42533 2.43352 2.46313 2.49018 2.51689 2.54121 2.55161 2.58379 2.59096 2.59506 2.62458 2.66330 2.67756 2.68521 2.69209 2.70479 2.71628 2.72710 2.73407 2.74142 2.75189 2.75516 2.77791 2.79146 2.79913 2.81094 2.81990 2.82707 2.83530 2.85717 2.87273 2.88972 2.91398 3.06340 3.07090 3.07730 3.08067 3.08561 3.09515 3.09596 3.10412 3.10853 3.12064 3.12164 3.12816 3.13344 3.13627 3.13881 3.14528 3.14720 3.15403 3.15843 3.16086 3.16684 3.17307 3.17593 3.18096 3.18600 3.19309 3.20481 3.23386 3.28797 3.30289 3.31460 3.31939 3.32447 3.33042 3.33803 3.34194 3.35082 3.35480 3.35934 3.37535 3.38695 3.41343 3.69069 3.69626 3.69912 3.70669 3.72162 3.73012 3.73320 3.74333 3.74908 3.76063 3.76598 3.77341 3.79961 3.82610 3.90484 3.90929 3.91557 3.92088 3.92662 3.93138 3.93613 3.94094 3.94483 3.95358 3.96634 3.99589 4.00256 4.01639 5.00409 5.01585 5.02427 5.02973 5.03855 5.04070 5.04205 5.04564 5.05386 5.07489 5.08439 5.10195 5.13232 5.15093 5.35834 5.37388 5.38728 5.40695 5.42129 5.44119 5.44746 5.46418 5.47692 5.48230 5.49665 5.50965 5.54214 5.58496 5.64643 5.65882 5.66661 5.67105 5.67621 5.68303 5.70028 5.71276 5.73210 5.74090 5.74763 5.76209 5.79029 5.81731 49.87389 49.88503 49.89329 49.91066 49.91143 49.91868 49.92368 49.93508 49.93833 49.94595 49.95223 49.95895 49.96940 49.98848 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 -0.838447 0.384791 0.456832 -0.757019 0.428185 -0.806950 0.412241 0.325207 0.396605 -0.738744 0.349159 -0.751512 0.339026 -0.738194 0.370642 0.377538 -0.751104 0.367389 0.387561 -0.729591 0.323764 0.386551 -0.783289 0.427449 0.346050 -0.782967 0.411051 0.361767 -0.822825 0.428094 0.407682 -0.753439 0.360463 0.392172 -0.722038 0.310927 0.402602 -0.726335 0.383924 0.361730 0.354867 0.448186 -0.00000 -1.2948 4.9799 -3.4049 6.1701 -95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474 3.0187 5.7706 -8.7893 6.1579 21.9116 -20.4474 -92.7570 34.4458 -0.4796 27.9879 -4.7640 -28.2919 -4.7659 65.3331 -49.9126 47.8686 -2774.4397 -2696.0511 -1186.2386 27.7207 252.8048 101.6821 -296.5800 173.9037 -45.7155 -551.4110 -691.0172 -675.0030 -173.1254 49.5279 31.7762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF373 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742373 RMSD=9.617e-09 Dipole=0.3760543,-0.1948324,-2.390256 Quadrupole=-18.5531725,4.0404212,14.5127513,-14.1257145,-7.9407961,1.5334227 PG=C01 [X(H28O14)] 0 -0.7072891306 -1.761030825 1.2143465131 0 0.3445581477 -2.1907919623 -2.7587662417 0 1.3218436336 1.5228239448 -0.7839028129 0 -2.1962772819 2.0909821266 -0.5024468596 0 -1.8309413156 1.6800321537 0.3242114749 0 1.8893235522 3.0034131877 -0.0585844692 0 1.0744060192 3.5256887965 -0.2199801759 0 -3.0850297391 2.3911589322 -0.2728074703 0 1.7981652879 2.6534212164 0.8510585441 0 0.3947372961 -3.0009837925 -2.2048686559 0 0.6260844473 -3.7196073629 -2.8060235208 0 0.8946063839 0.6760327351 -1.062862173 0 0.0635553121 0.6527933163 -0.5681954667 0 2.3776965806 -0.8978697747 2.576383384 0 2.2713629227 -1.2752672625 1.6847439741 0 1.6532944129 -1.3060226658 3.0950422263 0 1.8028992863 -1.7342682622 -0.1094807062 0 1.6154894236 -0.8380946939 -0.4646264569 0 1.4707590545 -2.3353176915 -0.8054952849 0 0.1107034415 -2.0234123713 3.8348516214 0 0.2714975217 -2.9497677097 4.0528154141 0 -0.3310248903 -2.0410550158 2.9604968682 0 1.4945183682 1.6924952662 2.3726434318 0 1.8635121351 0.7790574346 2.4594105593 0 1.6000689439 2.1037990831 3.2393539285 0 -2.5137806737 -0.0924628088 -2.2738535293 0 -2.3926167193 0.6652611187 -1.6651899376 0 -1.6718350373 -0.1643715203 -2.7622062085 0 -1.1277719871 0.9323655713 1.6775253885 0 -0.9986726227 -0.0272542859 1.5045565802 0 -0.2397682943 1.2655963721 1.9213302051 0 -2.1410872007 -2.5542780189 -0.9988009438 0 -1.3304812001 -2.8467682505 -1.4598867132 0 -2.3450785701 -1.685005681 -1.4088820641 0 -0.5153119018 4.3009474775 -0.6538716618 0 -0.4737405975 4.5828510625 -1.5760309471 0 -1.137392851 3.5398140083 -0.6469317732 0 0.0778623715 -0.5129396524 -3.3661325377 0 0.4818108412 0.0323587787 -2.6547241819 0 0.1833188052 -1.7784852089 0.8053840161 0 0.4590683219 -0.2037575461 -4.1968379037 0 -1.3105414296 -2.0757748578 0.5019413476 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:-.7073,-1.761,1.2143;.3446,-2.1908,-2.7588;1.3218,1.5228,-.7839;-2.1963,2.091,-.5024;-1.8309,1.68,.3242;1.8893,3.0034,-.0586;1.0744,3.5257,-.22;-3.085,2.3912,-.2728;1.7982,2.6534,.8511;.3947,-3.001,-2.2049;.6261,-3.7196,-2.806;.8946,.676,-1.0629;.0636,.6528,-.5682;2.3777,-.8979,2.5764;2.2714,-1.2753,1.6847;1.6533,-1.306,3.095;1.8029,-1.7343,-.1095;1.6155,-.8381,-.4646;1.4708,-2.3353,-.8055;.1107,-2.0234,3.8349;.2715,-2.9498,4.0528;-.331,-2.0411,2.9605;1.4945,1.6925,2.3726;1.8635,.7791,2.4594;1.6001,2.1038,3.2394;-2.5138,-.0925,-2.2739;-2.3926,.6653,-1.6652;-1.6718,-.1644,-2.7622;-1.1278,.9324,1.6775;-.9987,-.0273,1.5046;-.2398,1.2656,1.9213;-2.1411,-2.5543,-.9988;-1.3305,-2.8468,-1.4599;-2.3451,-1.685,-1.4089;-.5153,4.3009,-.6539;-.4737,4.5829,-1.576;-1.1374,3.5398,-.6469;.0779,-.5129,-3.3661;.4818,.0324,-2.6547;.1833,-1.7785,.8054;.4591,-.2038,-4.1968;-1.3105,-2.0758,.5019; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF373/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 CONF373 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 1290.9708043392 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) -0.0459246575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.132397 0.000000 4.346732 4.318115 0.000000 4.472412 5.466298 3.574800 0.000000 3.727714 5.405629 3.345547 0.992831 0.000000 5.573390 6.054506 1.743635 4.209712 3.967145 0.000000 5.760307 6.297322 2.095400 3.582672 3.484772 0.981280 0.000000 5.010585 6.239899 4.520593 0.965775 1.560407 5.016467 4.311711 0.000000 5.088877 6.213711 2.044072 4.254866 3.794136 0.978905 1.559424 5.017714 0.000000 3.800392 0.982716 4.831512 5.961519 5.767305 6.549283 6.855595 6.702003 6.578799 0.000000 4.666614 1.555239 5.661814 6.858217 6.707567 7.371784 7.706032 7.584920 7.440666 0.965054 0.000000 3.700139 3.375993 0.988638 3.445244 3.218788 2.723001 2.977132 4.404923 2.896477 3.882589 4.736282 0.000000 3.098097 3.600492 1.544918 2.679469 2.332537 3.019693 3.065388 3.608706 3.004275 4.017271 4.943905 0.967409 0.000000 3.480995 5.853983 4.273887 6.271656 5.424988 4.733030 5.393152 6.984052 3.990523 5.587091 6.324607 4.233301 4.200974 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3.984397 2.646725 5.056456 4.696421 5.782207 3.617506 3.657953 3.799823 3.234859 2.301942 3.784968 1.780730 2.107984 2.207762 6.529233 7.025347 5.734521 4.396830 4.197772 1.553086 5.358591 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:-1.6234,-1.0811,1.1175;-2.5418,1.9835,-1.4982;1.4827,.4187,-1.5277;1.8134,1.7001,1.7931;1.5558,.7413,1.8014;3.0919,-.2224,-1.727;3.5211,.3417,-1.0484;2.0744,1.9071,2.6996;2.8714,-1.0587,-1.2685;-3.2569,1.3332,-1.3209;-4.0351,1.6604,-1.7887;.5741,.7054,-1.2638;.5589,.5981,-.3025;-.3374,-3.4258,-1.111;-.847,-2.6438,-1.3895;-.7207,-3.6613,-.2404;-1.5957,-.9167,-1.7157;-.7774,-.3746,-1.6846;-2.3149,-.2544,-1.7095;-1.4399,-3.8109,1.4631;-2.3098,-4.224,1.3988;-1.6179,-2.8481,1.5002;2.1204,-2.4572,-.3679;1.2603,-2.8357,-.6761;2.6598,-3.2109,-.0988;-.6215,3.0625,1.3225;.2235,2.5906,1.4733;-.6984,3.1442,.353;1.0683,-.8837,1.7188;.1065,-.9384,1.5201;1.5006,-1.4117,1.0164;-2.8367,1.3626,1.491;-3.1296,1.3965,.5592;-2.0542,1.9565,1.514;4.1008,1.5091,.2234;4.2485,2.3659,-.1958;3.3031,1.6331,.7844;-.9951,2.9124,-1.4925;-.3231,2.1978,-1.558;-1.6313,-1.0817,.1373;-.7811,3.5524,-2.1822;-2.0834,-.2461,1.366; 0.3155681 0.3130268 0.2229831 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= 1.51D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74237295304 -1070.74237295 1 1.067074537228e+03 -5.111815570632e+03 1.683060375147e+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. PT13202.600S Tue Nov 5 05:12:24 2024 -19.13138 -19.12998 -19.12942 -19.12804 -19.12783 -19.12402 -19.12302 -19.11838 -19.11830 -19.11827 -19.11386 -19.11348 -19.11332 -19.11319 -1.03188 -1.02413 -1.02154 -1.02015 -1.01622 -1.01391 -1.01089 -1.00795 -1.00476 -1.00425 -0.99639 -0.99376 -0.99222 -0.98828 -0.55187 -0.54180 -0.54000 -0.53860 -0.53578 -0.53314 -0.53164 -0.52788 -0.52723 -0.52414 -0.52367 -0.52010 -0.51912 -0.51579 -0.44226 -0.43165 -0.43061 -0.42167 -0.41698 -0.41310 -0.40152 -0.39941 -0.39839 -0.39618 -0.38654 -0.38079 -0.37664 -0.36866 -0.33321 -0.32892 -0.32888 -0.32752 -0.32503 -0.32408 -0.32244 -0.32107 -0.32047 -0.31803 -0.31699 -0.31529 -0.31396 -0.31159 -0.00191 0.02879 0.03032 0.04636 0.06138 0.06175 0.07065 0.07669 0.08298 0.09888 0.10372 0.10672 0.11092 0.11687 0.11984 0.12229 0.12765 0.13728 0.13987 0.14750 0.15577 0.15664 0.16045 0.16406 0.16587 0.16882 0.17021 0.17627 0.17970 0.18948 0.19298 0.19836 0.20083 0.20461 0.20963 0.21103 0.21547 0.21976 0.22398 0.23052 0.23423 0.23544 0.24114 0.24424 0.24853 0.25049 0.25620 0.25800 0.26219 0.26511 0.26862 0.27354 0.27513 0.27936 0.28003 0.28401 0.28717 0.29001 0.29239 0.29538 0.30284 0.30614 0.31267 0.31586 0.31898 0.32536 0.34274 0.35753 0.35887 0.37805 0.38414 0.41190 0.41448 0.43785 0.44879 0.45944 0.46710 0.47083 0.47539 0.48940 0.49901 0.50757 0.51063 0.51859 0.52994 0.53430 0.54597 0.55213 0.55668 0.56137 0.57010 0.57432 0.58103 0.58440 0.59342 0.59777 0.60263 0.60812 0.61868 0.62308 0.63970 0.64505 0.65037 0.66627 0.67147 0.67410 0.67947 0.68257 0.69226 0.70478 0.70862 0.73637 0.93845 0.94521 0.95082 0.96417 0.97285 0.97654 0.98116 0.98917 0.99087 1.00067 1.01031 1.02334 1.02436 1.03098 1.03470 1.04540 1.04779 1.05395 1.06033 1.06400 1.07073 1.07305 1.07895 1.08611 1.09101 1.09536 1.09934 1.10496 1.10774 1.10915 1.11784 1.12424 1.13160 1.14241 1.15084 1.15433 1.15936 1.17141 1.18177 1.21474 1.21668 1.23004 1.24762 1.25412 1.26723 1.26959 1.27769 1.28857 1.29095 1.29480 1.29904 1.30509 1.31256 1.33130 1.33822 1.34180 1.34770 1.34972 1.36231 1.36815 1.37783 1.38664 1.39060 1.39877 1.41018 1.41245 1.42492 1.42657 1.43577 1.44280 1.46452 1.46803 1.47222 1.47541 1.48490 1.49891 1.51585 1.53015 1.53387 1.54313 1.55249 1.56382 1.57693 1.57885 1.58452 1.59729 1.60383 1.61945 1.62464 1.64288 1.65230 1.65485 1.67359 1.68279 1.68527 1.69657 1.70752 1.71098 1.72629 1.73420 1.74415 1.76102 1.76411 1.77756 1.78395 1.78804 1.80872 1.82135 1.84719 1.85731 1.86660 1.88735 2.01623 2.02930 2.03785 2.04133 2.04529 2.05542 2.17205 2.20245 2.22821 2.24323 2.25265 2.26471 2.26678 2.29129 2.30237 2.30908 2.32242 2.33787 2.34932 2.36303 2.37586 2.38941 2.41544 2.42533 2.43352 2.46313 2.49018 2.51689 2.54121 2.55161 2.58379 2.59096 2.59506 2.62458 2.66330 2.67756 2.68521 2.69209 2.70479 2.71628 2.72710 2.73407 2.74142 2.75189 2.75516 2.77791 2.79146 2.79913 2.81094 2.81990 2.82707 2.83530 2.85717 2.87273 2.88972 2.91398 3.06340 3.07090 3.07730 3.08067 3.08561 3.09515 3.09596 3.10412 3.10853 3.12064 3.12164 3.12816 3.13344 3.13627 3.13881 3.14528 3.14720 3.15403 3.15843 3.16086 3.16684 3.17307 3.17593 3.18096 3.18600 3.19309 3.20481 3.23386 3.28797 3.30289 3.31460 3.31939 3.32447 3.33042 3.33803 3.34194 3.35082 3.35480 3.35934 3.37535 3.38695 3.41343 3.69069 3.69626 3.69912 3.70669 3.72162 3.73012 3.73320 3.74333 3.74908 3.76063 3.76598 3.77341 3.79961 3.82610 3.90484 3.90929 3.91557 3.92088 3.92662 3.93138 3.93613 3.94094 3.94483 3.95358 3.96634 3.99589 4.00256 4.01639 5.00409 5.01585 5.02427 5.02973 5.03855 5.04070 5.04205 5.04564 5.05386 5.07489 5.08439 5.10195 5.13232 5.15093 5.35834 5.37388 5.38728 5.40695 5.42129 5.44119 5.44746 5.46418 5.47692 5.48230 5.49665 5.50965 5.54214 5.58496 5.64643 5.65882 5.66661 5.67105 5.67621 5.68303 5.70028 5.71276 5.73210 5.74090 5.74763 5.76209 5.79029 5.81731 49.87389 49.88503 49.89329 49.91066 49.91143 49.91868 49.92368 49.93508 49.93833 49.94595 49.95223 49.95895 49.96940 49.98848 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 -0.838447 0.384791 0.456832 -0.757019 0.428185 -0.806950 0.412241 0.325207 0.396605 -0.738744 0.349159 -0.751512 0.339026 -0.738194 0.370642 0.377538 -0.751104 0.367389 0.387561 -0.729591 0.323764 0.386551 -0.783289 0.427449 0.346050 -0.782967 0.411051 0.361767 -0.822825 0.428094 0.407682 -0.753439 0.360463 0.392172 -0.722038 0.310927 0.402602 -0.726335 0.383924 0.361730 0.354867 0.448186 0.00000 -1.2948 4.9799 -3.4049 6.1701 -95.8512 -93.0992 -107.6591 6.1579 21.9116 -20.4474 3.0187 5.7706 -8.7893 6.1579 21.9116 -20.4474 -92.7570 34.4458 -0.4796 27.9879 -4.7640 -28.2919 -4.7659 65.3331 -49.9126 47.8686 -2774.4397 -2696.0511 -1186.2386 27.7207 252.8048 101.6821 -296.5800 173.9037 -45.7155 -551.4110 -691.0172 -675.0030 -173.1254 49.5279 31.7762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF373 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742373 RMSD=9.617e-09 Dipole=0.3760543,-0.1948324,-2.390256 Quadrupole=-18.5531725,4.0404212,14.5127513,-14.1257145,-7.9407961,1.5334227 PG=C01 [X(H28O14)] 0 -0.7072891306 -1.761030825 1.2143465131 0 0.3445581477 -2.1907919623 -2.7587662417 0 1.3218436336 1.5228239448 -0.7839028129 0 -2.1962772819 2.0909821266 -0.5024468596 0 -1.8309413156 1.6800321537 0.3242114749 0 1.8893235522 3.0034131877 -0.0585844692 0 1.0744060192 3.5256887965 -0.2199801759 0 -3.0850297391 2.3911589322 -0.2728074703 0 1.7981652879 2.6534212164 0.8510585441 0 0.3947372961 -3.0009837925 -2.2048686559 0 0.6260844473 -3.7196073629 -2.8060235208 0 0.8946063839 0.6760327351 -1.062862173 0 0.0635553121 0.6527933163 -0.5681954667 0 2.3776965806 -0.8978697747 2.576383384 0 2.2713629227 -1.2752672625 1.6847439741 0 1.6532944129 -1.3060226658 3.0950422263 0 1.8028992863 -1.7342682622 -0.1094807062 0 1.6154894236 -0.8380946939 -0.4646264569 0 1.4707590545 -2.3353176915 -0.8054952849 0 0.1107034415 -2.0234123713 3.8348516214 0 0.2714975217 -2.9497677097 4.0528154141 0 -0.3310248903 -2.0410550158 2.9604968682 0 1.4945183682 1.6924952662 2.3726434318 0 1.8635121351 0.7790574346 2.4594105593 0 1.6000689439 2.1037990831 3.2393539285 0 -2.5137806737 -0.0924628088 -2.2738535293 0 -2.3926167193 0.6652611187 -1.6651899376 0 -1.6718350373 -0.1643715203 -2.7622062085 0 -1.1277719871 0.9323655713 1.6775253885 0 -0.9986726227 -0.0272542859 1.5045565802 0 -0.2397682943 1.2655963721 1.9213302051 0 -2.1410872007 -2.5542780189 -0.9988009438 0 -1.3304812001 -2.8467682505 -1.4598867132 0 -2.3450785701 -1.685005681 -1.4088820641 0 -0.5153119018 4.3009474775 -0.6538716618 0 -0.4737405975 4.5828510625 -1.5760309471 0 -1.137392851 3.5398140083 -0.6469317732 0 0.0778623715 -0.5129396524 -3.3661325377 0 0.4818108412 0.0323587787 -2.6547241819 0 0.1833188052 -1.7784852089 0.8053840161 0 0.4590683219 -0.2037575461 -4.1968379037 0 -1.3105414296 -2.0757748578 0.5019413476 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:-.7073,-1.761,1.2143;.3446,-2.1908,-2.7588;1.3218,1.5228,-.7839;-2.1963,2.091,-.5024;-1.8309,1.68,.3242;1.8893,3.0034,-.0586;1.0744,3.5257,-.22;-3.085,2.3912,-.2728;1.7982,2.6534,.8511;.3947,-3.001,-2.2049;.6261,-3.7196,-2.806;.8946,.676,-1.0629;.0636,.6528,-.5682;2.3777,-.8979,2.5764;2.2714,-1.2753,1.6847;1.6533,-1.306,3.095;1.8029,-1.7343,-.1095;1.6155,-.8381,-.4646;1.4708,-2.3353,-.8055;.1107,-2.0234,3.8349;.2715,-2.9498,4.0528;-.331,-2.0411,2.9605;1.4945,1.6925,2.3726;1.8635,.7791,2.4594;1.6001,2.1038,3.2394;-2.5138,-.0925,-2.2739;-2.3926,.6653,-1.6652;-1.6718,-.1644,-2.7622;-1.1278,.9324,1.6775;-.9987,-.0273,1.5046;-.2398,1.2656,1.9213;-2.1411,-2.5543,-.9988;-1.3305,-2.8468,-1.4599;-2.3451,-1.685,-1.4089;-.5153,4.3009,-.6539;-.4737,4.5829,-1.576;-1.1374,3.5398,-.6469;.0779,-.5129,-3.3661;.4818,.0324,-2.6547;.1833,-1.7785,.8054;.4591,-.2038,-4.1968;-1.3105,-2.0758,.5019; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF373/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 CONF373 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 1290.9708043392 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) -0.0459246575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.132397 0.000000 4.346732 4.318115 0.000000 4.472412 5.466298 3.574800 0.000000 3.727714 5.405629 3.345547 0.992831 0.000000 5.573390 6.054506 1.743635 4.209712 3.967145 0.000000 5.760307 6.297322 2.095400 3.582672 3.484772 0.981280 0.000000 5.010585 6.239899 4.520593 0.965775 1.560407 5.016467 4.311711 0.000000 5.088877 6.213711 2.044072 4.254866 3.794136 0.978905 1.559424 5.017714 0.000000 3.800392 0.982716 4.831512 5.961519 5.767305 6.549283 6.855595 6.702003 6.578799 0.000000 4.666614 1.555239 5.661814 6.858217 6.707567 7.371784 7.706032 7.584920 7.440666 0.965054 0.000000 3.700139 3.375993 0.988638 3.445244 3.218788 2.723001 2.977132 4.404923 2.896477 3.882589 4.736282 0.000000 3.098097 3.600492 1.544918 2.679469 2.332537 3.019693 3.065388 3.608706 3.004275 4.017271 4.943905 0.967409 0.000000 3.480995 5.853983 4.273887 6.271656 5.424988 4.733030 5.393152 6.984052 3.990523 5.587091 6.324607 4.233301 4.200974 0.000000 3.054441 4.929051 3.850340 6.006267 5.235814 4.635974 5.301873 6.779796 4.043951 4.650689 5.371102 3.640380 3.696967 0.974041 0.000000 3.052278 6.063224 4.812322 6.269033 5.360403 5.345307 5.888117 6.889360 4.553421 5.704903 6.457796 4.668225 4.447869 0.979977 1.540096 0.000000 2.838006 3.058412 3.360790 5.548007 5.005031 4.738743 5.311314 6.398256 4.491601 2.824560 3.549339 2.746540 2.988946 2.871205 1.910336 3.236471 0.000000 3.010990 2.950955 2.400438 4.807337 4.340635 3.872601 4.404002 5.706115 3.735650 3.032617 3.842418 1.780489 2.154524 3.135646 2.289341 3.590491 0.982028 0.000000 3.025469 2.259310 3.861075 5.755964 5.319821 5.406951 5.903501 6.586239 5.266771 1.886579 2.575237 3.076755 3.311396 3.784956 2.822404 4.038188 0.977760 1.542341 0.000000 2.757717 6.599886 5.947734 6.408008 5.459861 6.602371 6.939950 6.824516 5.798562 6.124912 6.873421 5.647044 5.152778 2.826632 3.138652 1.855142 4.301731 4.706896 4.845602 0.000000 3.229245 6.854125 6.670918 7.228381 6.305377 7.413591 7.799550 7.648711 6.631568 6.259107 6.911010 6.301179 5.863056 3.290321 3.522950 2.351295 4.598624 5.164568 5.041722 0.965141 0.000000 1.808046 5.760972 5.427130 5.704812 4.800650 6.284223 6.563483 6.138674 5.569676 5.303696 6.081641 5.007210 4.456925 2.965061 2.997732 2.120353 3.751335 4.119163 4.185178 0.979761 1.543357 0.000000 4.256342 6.537101 3.165816 4.695414 3.905754 2.790205 3.202935 5.334679 1.825048 6.647697 7.540797 3.632601 3.431788 2.744359 3.143932 3.088394 4.242493 3.803764 5.130732 4.226224 5.086193 4.197330 0.000000 3.822467 6.193270 3.371302 5.193807 4.361172 3.359870 3.917372 5.878091 2.470689 6.180737 7.035198 3.654558 3.524512 1.757883 2.233092 2.189927 3.594396 3.350625 4.529150 3.580225 4.356327 3.608340 0.988966 0.000000 4.935734 7.483132 4.074498 5.330430 4.522109 3.430652 3.776915 5.862423 2.458715 7.559841 8.450284 4.587511 4.354736 3.170844 3.779621 3.413289 5.097705 4.730164 6.006936 4.427946 5.288228 4.581124 0.965142 1.559697 0.000000 4.267912 3.578858 4.420534 2.829509 3.218377 5.820583 5.494042 3.240199 5.991480 4.113846 4.826814 3.697863 3.179204 6.935418 6.321955 6.903788 5.100369 4.569479 4.802398 6.923349 7.479887 5.996654 6.390811 6.505692 7.220996 0.000000 4.125403 4.104275 3.912710 1.850189 2.302815 5.136453 4.721327 2.323120 5.277020 4.637019 5.444367 3.341968 2.690043 6.571926 6.061387 6.550967 5.077433 4.445936 4.966711 6.614078 7.270593 5.742063 5.698169 5.927893 6.485791 0.979437 0.000000 4.392339 2.858712 3.965151 3.235455 3.599043 5.479624 5.255597 3.837312 5.747742 3.553550 4.233445 3.190716 2.914279 6.740717 6.046343 6.831340 4.644923 4.066851 4.291576 7.081995 7.614427 6.170012 6.311928 6.376050 7.201991 0.975977 1.552824 0.000000 2.765090 5.621615 3.522483 2.690051 1.698503 4.050454 3.895567 3.124537 3.493736 5.732561 6.694705 3.415471 2.557476 4.055369 4.053124 3.841102 4.346626 3.904975 4.857521 3.863224 4.761399 3.334974 2.817338 3.095582 3.354502 4.310996 3.583981 4.605437 0.000000 1.781883 4.965993 3.608959 3.154242 2.236227 4.468655 4.460391 3.655220 3.928789 4.954240 5.903762 3.266612 2.426333 3.647829 3.504731 3.346315 3.656203 3.371793 4.094092 3.262765 4.080201 2.573113 3.150732 3.123137 3.782112 4.071386 3.531282 4.321714 0.983593 0.000000 3.143068 5.847338 3.134180 3.222404 2.292243 3.387197 3.379391 3.765188 2.687883 5.969240 6.924582 3.246505 2.581719 3.458439 3.580187 3.402133 4.158831 3.682429 4.829913 3.821253 4.751202 3.467296 1.842193 2.224868 2.413456 4.961353 4.225906 5.102072 0.979303 1.555988 0.000000 2.753732 3.067252 5.353581 4.672029 4.447014 6.929369 6.921846 5.086791 6.786739 2.843335 3.504466 4.433334 3.915505 5.995418 5.320432 5.719705 4.125329 4.164432 3.623637 5.358785 5.612112 4.383579 6.528350 6.253572 7.325018 2.797355 3.297389 3.006900 4.510678 3.736008 5.170456 0.000000 2.952747 2.218817 5.156076 5.103692 4.891359 6.823153 6.923082 5.650087 6.736541 1.885513 2.530233 4.185543 3.871096 5.817239 5.033051 5.658992 3.588778 3.701899 2.921773 5.548800 5.741675 4.603029 6.578284 6.221663 7.428264 3.106274 3.674865 3.001302 4.915923 4.104593 5.434503 0.977360 0.000000 3.093455 3.051582 4.911933 3.886110 3.819873 6.460243 6.344896 4.295732 6.410597 3.141971 3.862566 4.023654 3.460285 6.229489 5.572247 6.034563 4.347021 4.158723 3.917601 5.800183 6.186779 4.824381 6.360028 6.224751 7.178115 1.820118 2.364679 2.144078 4.225917 3.612350 4.922265 0.982555 1.543276 0.000000 6.346233 6.878418 3.333170 2.780741 3.091395 2.796468 1.821124 3.224275 3.214239 7.520105 8.382353 3.910901 3.694788 6.769915 6.657991 7.084866 6.488012 5.566496 6.928743 7.780621 8.680141 7.301960 4.472498 5.268305 4.945655 5.091196 4.214885 5.071656 4.142205 4.860636 3.990106 7.053810 7.239061 6.304738 0.000000 6.934377 6.924646 3.635293 3.213896 3.725490 3.222009 2.313703 3.649758 3.843829 7.659259 8.464828 4.171204 4.092649 7.443893 7.244708 7.811660 6.873126 5.914960 7.227438 8.559319 9.432902 8.029731 5.274489 6.018005 5.799510 5.148522 4.363204 5.037714 4.933501 5.569438 4.826019 7.351996 7.479755 6.543384 0.965182 0.000000 5.634563 6.284574 3.183529 1.800341 2.209732 3.129679 2.252674 2.291870 3.412795 6.896131 7.776293 3.535995 3.127837 6.514496 6.343606 6.728480 6.062187 5.174716 6.429990 7.252146 8.135556 6.694017 4.411052 5.126068 4.965788 4.211265 3.297801 4.298954 3.493133 4.167988 3.545951 6.186208 6.441010 5.416439 0.983035 1.546475 0.000000 4.811962 1.804220 3.515641 4.489189 4.698010 5.156162 5.215543 5.292101 5.547070 2.763930 3.301059 2.717679 3.031104 6.383643 5.559131 6.697593 3.882419 3.299812 3.437744 7.357770 7.811300 6.521393 6.309073 6.228543 7.266147 2.843675 3.222519 1.883525 5.383395 5.011829 5.587606 3.833413 3.326253 3.327944 5.557133 5.429163 5.029484 0.000000 4.427179 2.229812 2.535175 4.005294 4.115545 4.189057 4.299128 4.894877 4.570916 3.067755 3.757786 1.765996 2.216637 5.641294 4.872717 6.018592 3.368161 2.615233 3.162840 6.817515 7.343596 6.040733 5.390367 5.349863 6.346773 3.022286 3.105169 2.165282 4.708413 4.415314 4.793936 4.038857 3.605747 3.534511 4.818559 4.773221 4.353768 0.983172 0.000000 0.980172 3.591540 3.836758 4.727121 4.031143 5.150092 5.475369 5.406527 4.717161 3.255890 4.123865 3.165586 2.795028 2.954186 2.320868 2.761627 1.860638 2.132692 2.136000 3.040220 3.453330 2.231144 4.027810 3.478488 4.796199 4.427044 4.325630 4.332973 3.135012 2.225479 3.269674 3.042992 2.926478 3.362217 6.291026 6.824182 5.669022 4.360536 3.916708 0.000000 5.750340 2.455498 3.920917 5.095607 5.406727 5.427404 5.486603 5.890012 5.952975 3.434611 3.784635 3.284133 3.749287 7.073857 6.247043 7.470788 4.566709 3.958421 4.131376 8.242605 8.696697 7.431511 6.915636 6.873429 7.869158 3.542328 3.911079 2.569138 6.190071 5.887449 6.330826 4.744807 4.204628 4.222562 5.813295 5.536279 5.400449 0.964875 1.560251 5.251479 0.000000 0.985139 3.658524 4.640340 4.376664 3.795852 6.029219 6.130705 4.868526 5.670206 3.330286 4.170772 3.857944 3.237039 4.392479 3.856147 4.012607 3.191234 3.320807 3.084216 3.623668 3.984397 2.646725 5.056456 4.696421 5.782207 3.617506 3.657953 3.799823 3.234859 2.301942 3.784968 1.780730 2.107984 2.207762 6.529233 7.025347 5.734521 4.396830 4.197772 1.553086 5.358591 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:-1.6234,-1.0811,1.1175;-2.5418,1.9835,-1.4982;1.4827,.4187,-1.5277;1.8134,1.7001,1.7931;1.5558,.7413,1.8014;3.0919,-.2224,-1.727;3.5211,.3417,-1.0484;2.0744,1.9071,2.6996;2.8714,-1.0587,-1.2685;-3.2569,1.3332,-1.3209;-4.0351,1.6604,-1.7887;.5741,.7054,-1.2638;.5589,.5981,-.3025;-.3374,-3.4258,-1.111;-.847,-2.6438,-1.3895;-.7207,-3.6613,-.2404;-1.5957,-.9167,-1.7157;-.7774,-.3746,-1.6846;-2.3149,-.2544,-1.7095;-1.4399,-3.8109,1.4631;-2.3098,-4.224,1.3988;-1.6179,-2.8481,1.5002;2.1204,-2.4572,-.3679;1.2603,-2.8357,-.6761;2.6598,-3.2109,-.0988;-.6215,3.0625,1.3225;.2235,2.5906,1.4733;-.6984,3.1442,.353;1.0683,-.8837,1.7188;.1065,-.9384,1.5201;1.5006,-1.4117,1.0164;-2.8367,1.3626,1.491;-3.1296,1.3965,.5592;-2.0542,1.9565,1.514;4.1008,1.5091,.2234;4.2485,2.3659,-.1958;3.3031,1.6331,.7844;-.9951,2.9124,-1.4925;-.3231,2.1978,-1.558;-1.6313,-1.0817,.1373;-.7811,3.5524,-2.1822;-2.0834,-.2461,1.366; 0.3155681 0.3130268 0.2229831 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= 7.80D-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= 867 867 867 867 867 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75327382839 -1070.77999504536 -0.026721216970 -1070.78010710561 -0.000112060251 -1070.78012748016 -0.000020374547 -1070.78013815251 -0.000010672350 -1070.78013823957 -0.000000087062 -1070.78013825549 -0.000000015914 -1070.78013825600 -0.000000000518 -1070.78013826 8 1.066976720816e+03 -5.112165237963e+03 1.683470093587e+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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1.91549 1.93019 1.93430 1.94701 1.97295 1.98019 2.00767 2.04225 2.06587 2.07246 2.09511 2.14078 2.15061 2.16369 2.16896 2.17679 2.19064 2.20673 2.21408 2.22785 2.23955 2.25751 2.26803 2.27482 2.30473 2.30800 2.32386 2.32906 2.35213 2.36269 2.38082 2.40932 2.70186 2.71340 2.72166 2.72990 2.73077 2.75349 2.75522 2.76661 2.78136 2.79076 2.80195 2.82196 2.82816 2.83029 2.83424 2.84668 2.85655 2.87589 2.89405 2.90746 2.93510 2.95065 2.96280 2.98036 3.00348 3.06057 3.08894 3.10882 3.12076 3.12436 3.14078 3.15791 3.15947 3.16977 3.18459 3.18593 3.19474 3.20556 3.20580 3.22469 3.23292 3.24201 3.25055 3.26448 3.27263 3.28053 3.29105 3.29657 3.30511 3.31544 3.32325 3.33599 3.34948 3.35773 3.36190 3.36631 3.36953 3.38143 3.38970 3.40085 3.41159 3.41514 3.42287 3.43312 3.43671 3.44404 3.45302 3.45927 3.46412 3.46758 3.47560 3.48736 3.49060 3.49639 3.50107 3.50888 3.51220 3.52030 3.52760 3.53171 3.53991 3.54255 3.54858 3.55637 3.56609 3.56919 3.57380 3.59144 3.60095 3.60313 3.61227 3.62903 3.63388 3.64526 3.65611 3.66068 3.67970 3.70471 3.79605 3.80991 3.81329 3.83452 3.85104 3.86526 3.91228 3.91929 3.93390 3.96449 3.97864 4.00129 4.01089 4.02100 4.04033 4.04512 4.06136 4.07100 4.08512 4.09330 4.10436 4.11319 4.13500 4.13718 4.15290 4.15462 4.16198 4.17624 4.18272 4.19247 4.20233 4.20741 4.21678 4.22811 4.22942 4.25567 4.26174 4.27408 4.28862 4.28998 4.30712 4.32650 4.33401 4.34290 4.34897 4.35556 4.36356 4.36700 4.38754 4.39037 4.41547 4.42107 4.42884 4.43998 4.45061 4.45424 4.63431 4.64312 4.64962 4.65403 4.66265 4.67508 4.72899 4.73874 4.74956 4.75944 4.77226 4.78619 4.79657 4.82457 4.84533 4.84731 4.85977 4.86695 4.87633 4.88406 4.89458 4.89747 4.90319 4.90928 4.93289 4.94034 4.94713 4.98214 5.02314 5.03039 5.03510 5.03656 5.04662 5.07512 5.07879 5.08401 5.13894 5.14563 5.15062 5.15655 5.16334 5.17691 5.18698 5.19309 5.20481 5.20846 5.21838 5.22617 5.23613 5.23687 5.25585 5.26067 5.26824 5.27364 5.28156 5.28368 5.29255 5.29614 5.30042 5.30464 5.31102 5.31655 5.32734 5.33394 5.33833 5.34253 5.35024 5.36079 5.36517 5.36887 5.37219 5.37876 5.38485 5.38680 5.39239 5.39772 5.40569 5.40759 5.41963 5.42095 5.42932 5.43756 5.44699 5.45339 5.46012 5.46457 5.46830 5.47773 5.48589 5.50014 5.50763 5.52026 5.53282 5.54453 5.55027 5.56087 5.56946 5.57488 5.58001 5.59096 5.59415 5.59616 5.59736 5.60234 5.60702 5.61213 5.61857 5.62019 5.62188 5.62894 5.63740 5.64866 5.66298 5.66713 5.67924 5.68932 5.70164 5.71560 5.71940 5.72436 5.73834 5.74402 5.74893 5.77920 5.78140 5.79199 5.80695 5.81566 5.83242 5.85881 5.87266 5.88473 5.90105 5.91661 5.92316 5.95593 5.96624 5.98413 5.99964 6.01779 6.93519 6.94208 6.95268 6.96146 6.97713 6.98108 6.98462 6.99751 7.00277 7.01039 7.01380 7.01991 7.02033 7.02890 7.03392 7.03971 7.04547 7.05795 7.07241 7.09018 7.09782 7.10511 7.11719 7.12972 7.13560 7.14370 7.15853 7.19170 14.35297 14.36424 14.36681 14.37053 14.37616 14.37803 14.38061 14.38362 14.38964 14.39037 14.39310 14.39590 14.39672 14.40224 14.40689 14.40817 14.41345 14.41839 14.41961 14.42415 14.42731 14.43134 14.44061 14.44738 14.45255 14.45333 14.45925 14.46199 14.46547 14.47367 14.47710 14.48055 14.49064 14.49878 14.50611 14.51094 14.51390 14.52709 14.53185 14.53944 14.54515 14.55620 14.66766 14.67297 14.67538 14.68000 14.68378 14.68956 14.69210 14.69710 14.69976 14.70730 14.71803 14.73053 14.73274 14.73865 15.05696 15.06207 15.06370 15.06808 15.06948 15.07318 15.07761 15.07922 15.08118 15.08549 15.08700 15.09812 15.10517 15.14120 50.00847 50.00959 50.02163 50.02618 50.03049 50.04738 50.05175 50.06170 50.06678 50.08123 50.08529 50.09227 50.11741 50.13194 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 -0.861366 0.420981 0.492298 -0.837879 0.522160 -0.930256 0.460713 0.299633 0.446917 -0.713312 0.311531 -0.782694 0.364555 -0.785685 0.366339 0.420892 -0.844089 0.421044 0.385031 -0.764743 0.292368 0.436483 -0.792275 0.491257 0.300558 -0.850889 0.451107 0.395554 -0.922294 0.479261 0.443986 -0.827616 0.383494 0.428363 -0.779357 0.290143 0.488801 -0.744498 0.438027 0.436375 0.312500 0.456582 -0.00000 -1.2069 4.7768 -3.3021 5.9311 -94.6521 -92.0080 -106.0111 5.6251 21.1353 -19.7523 2.9050 5.5491 -8.4540 5.6251 21.1353 -19.7523 -89.4474 31.4981 -0.1215 27.4293 -4.2344 -28.0146 -4.1630 63.8668 -48.2208 46.0675 -2738.9395 -2661.9502 -1174.1288 25.5551 245.5231 94.4299 -290.5537 165.9673 -41.4489 -557.5055 -681.2389 -664.8494 -168.7404 48.1329 29.8863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF373 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7801383 RMSD=7.151e-09 Dipole=0.3746889,-0.1734233,-2.2966746 Quadrupole=-17.8848597,3.8164404,14.0684192,-13.5300249,-7.6549733,1.6805764 PG=C01 [X(H28O14)] 0 -0.7072891306 -1.761030825 1.2143465131 0 0.3445581477 -2.1907919623 -2.7587662417 0 1.3218436336 1.5228239448 -0.7839028129 0 -2.1962772819 2.0909821266 -0.5024468596 0 -1.8309413156 1.6800321537 0.3242114749 0 1.8893235522 3.0034131877 -0.0585844692 0 1.0744060192 3.5256887965 -0.2199801759 0 -3.0850297391 2.3911589322 -0.2728074703 0 1.7981652879 2.6534212164 0.8510585441 0 0.3947372961 -3.0009837925 -2.2048686559 0 0.6260844473 -3.7196073629 -2.8060235208 0 0.8946063839 0.6760327351 -1.062862173 0 0.0635553121 0.6527933163 -0.5681954667 0 2.3776965806 -0.8978697747 2.576383384 0 2.2713629227 -1.2752672625 1.6847439741 0 1.6532944129 -1.3060226658 3.0950422263 0 1.8028992863 -1.7342682622 -0.1094807062 0 1.6154894236 -0.8380946939 -0.4646264569 0 1.4707590545 -2.3353176915 -0.8054952849 0 0.1107034415 -2.0234123713 3.8348516214 0 0.2714975217 -2.9497677097 4.0528154141 0 -0.3310248903 -2.0410550158 2.9604968682 0 1.4945183682 1.6924952662 2.3726434318 0 1.8635121351 0.7790574346 2.4594105593 0 1.6000689439 2.1037990831 3.2393539285 0 -2.5137806737 -0.0924628088 -2.2738535293 0 -2.3926167193 0.6652611187 -1.6651899376 0 -1.6718350373 -0.1643715203 -2.7622062085 0 -1.1277719871 0.9323655713 1.6775253885 0 -0.9986726227 -0.0272542859 1.5045565802 0 -0.2397682943 1.2655963721 1.9213302051 0 -2.1410872007 -2.5542780189 -0.9988009438 0 -1.3304812001 -2.8467682505 -1.4598867132 0 -2.3450785701 -1.685005681 -1.4088820641 0 -0.5153119018 4.3009474775 -0.6538716618 0 -0.4737405975 4.5828510625 -1.5760309471 0 -1.137392851 3.5398140083 -0.6469317732 0 0.0778623715 -0.5129396524 -3.3661325377 0 0.4818108412 0.0323587787 -2.6547241819 0 0.1833188052 -1.7784852089 0.8053840161 0 0.4590683219 -0.2037575461 -4.1968379037 0 -1.3105414296 -2.0757748578 0.5019413476