Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF13 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0356;2.2024,1.2998,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3523,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9242,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7212,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0218,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2952;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7892,-2.3259;-1.0784,-1.2202,1.0759;1.1539,.8162,-3.2241;-2.2682,-1.1704,.0336; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520743/Gau-2050089.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520743/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/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 CONF13 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 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.6976 1.7669 0.9827 0.9885 0.9627 0.9751 1.8437 0.9884 0.9824 1.7882 1.6844 0.9763 0.9759 1.6962 1.8314 1.7942 1.8524 0.9873 1.8483 1.856 1.73 0.9803 1.7335 0.9964 0.9621 1.7378 1.6387 0.9854 0.9757 0.9754 0.9716 1.8727 1.9308 0.9807 0.9618 0.9756 0.9741 1.7003 0.962 0.9902 0.9882 0.9611 1.6939 0.9866 0.962 1.7959 0.9624 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 92.0604 104.9375 108.6809 103.7272 136.6138 106.8081 162.4367 104.753 105.1977 111.0839 99.4151 129.1053 104.515 103.4628 105.1565 99.5246 105.1671 114.1378 112.9056 97.0969 96.2084 125.2553 102.8467 109.6797 101.5071 114.5589 119.7343 92.5462 106.351 107.2501 115.614 99.1707 107.6536 103.6522 95.5229 95.1088 103.2341 161.3878 94.5036 96.9226 118.3506 102.6225 132.4854 105.9665 164.4936 103.3609 106.8736 107.4599 97.9073 124.4506 105.6381 120.6896 98.606 106.0123 104.553 102.1793 104.333 106.3895 98.0251 120.2795 102.1708 98.7429 104.225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 42 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 32 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3353 171.8053 167.7054 173.9627 187.5774 175.4211 173.6207 176.8568 166.1286 177.4628 178.2618 178.7799 167.0363 183.7873 174.8606 175.2341 181.9572 190.1226 190.8344 184.4824 181.8383 183.4031 176.6955 177.1227 190.6361 179.8997 168.7878 173.6348 179.7868 181.9171 170.7203 169.6181 182.4764 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 11 39 11 39 -0.1988 103.3222 -143.0519 -104.6102 -1.0892 112.5367 140.8147 -115.6643 -2.0385 78.4084 -37.1775 -157.5791 -15.5297 -131.1156 108.4828 -165.6021 78.8119 -41.5897 -55.6694 50.2512 -175.9774 26.7589 134.9206 139.5709 -112.2675 -84.4318 23.7299 9.2257 -98.1638 -31.7578 -167.8257 69.5314 -83.1713 29.3249 24.1032 136.5993 158.5913 -88.9125 93.5002 -9.8569 -12.7703 -116.1274 -131.2032 125.4398 126.3355 -109.2734 -8.9421 115.4491 -123.1034 1.2878 124.9214 -103.585 16.297 23.2106 154.7042 -85.4138 -110.7978 -7.9891 103.4525 -4.7235 98.0852 -150.4733 3.7943 103.278 -131.8659 -102.2824 -2.7986 122.0574 -127.8871 130.0466 123.1787 21.1125 23.139 -78.9273 -125.7729 123.329 -17.7028 -128.6009 82.7108 -28.1873 -122.5658 131.3474 -4.2518 -110.3386 121.8119 15.7251 51.3943 160.9023 -56.0127 53.4953 -37.4041 -144.3425 -172.7765 80.2852 61.8927 -45.0457 17.4871 157.3776 -88.8415 112.5053 -107.6042 6.1767 47.0709 -49.8379 47.1401 -50.9966 -176.9653 -36.5669 59.6473 -158.7269 -48.6988 59.6416 -158.8708 -50.5304 85.0675 -17.9042 -160.3188 96.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1295.0061846284 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= 1.52D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00184 0.00250 0.00312 0.00341 0.00358 0.00402 0.00478 0.00502 0.00557 0.00637 0.00752 0.00759 0.00894 0.00924 0.00963 0.01062 0.01244 0.01289 0.01363 0.01476 0.01656 0.01819 0.01882 0.02028 0.02243 0.02476 0.02583 0.02737 0.02998 0.03115 0.03356 0.03414 0.03469 0.03572 0.03599 0.03756 0.03840 0.04024 0.04139 0.04323 0.04534 0.04708 0.04822 0.04858 0.04972 0.05058 0.05171 0.05267 0.05298 0.05408 0.05589 0.05656 0.05707 0.05744 0.05852 0.05961 0.06020 0.06114 0.06204 0.06373 0.06470 0.06516 0.06581 0.06629 0.06781 0.06831 0.06913 0.06961 0.07116 0.07290 0.07369 0.07432 0.07584 0.07690 0.07998 0.08101 0.08162 0.08424 0.08601 0.08802 0.08992 0.09535 0.09774 0.10460 0.11220 0.12202 0.12908 0.13277 0.14067 0.14572 0.22541 0.37643 0.40072 0.41501 0.42634 0.45138 0.45901 0.46604 0.47352 0.48271 0.48525 0.48659 0.48827 0.49647 0.49996 0.50311 0.50821 0.51263 0.51372 0.51627 0.52128 0.53129 0.54819 0.54972 0.55039 0.55069 0.55129 0.55272 0.55555 -1.37489243e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 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1.84227 1.95914 2.09456 1.54089 1.86030 1.89335 2.09860 1.73869 1.93097 1.81202 1.70053 1.59122 1.81741 2.89457 1.52813 1.67530 2.14080 1.89924 2.26807 1.85810 2.82916 1.81028 1.94179 1.87409 1.66767 2.20349 1.83455 2.16020 1.64999 1.85546 1.83953 1.82416 1.94400 1.85815 1.74451 2.17024 1.78772 1.73851 1.81100 3.14651 3.10340 2.98853 2.94534 2.95032 3.22078 3.02294 3.06820 3.07005 2.91573 3.09090 3.09054 3.11468 2.90113 3.19439 3.01941 3.07645 3.17222 3.25436 3.32991 3.18394 3.13788 3.15987 3.06927 3.11169 3.37531 3.14447 2.95368 2.97817 3.07038 3.14266 2.98226 2.97344 3.23907 0.11905 1.86461 -2.64144 -1.73327 0.01229 1.78943 2.57340 -1.96423 -0.18709 1.27252 -0.68056 -2.86330 -0.27090 -2.22398 1.87647 -3.05507 1.27504 -0.90770 -1.09138 0.77962 -2.95917 0.66522 2.63778 2.33347 -1.97716 -1.29744 0.67512 0.32516 -1.62482 -0.69204 -3.13200 0.98754 -1.50464 0.47078 0.36299 2.33841 2.70504 -1.60273 1.62487 -0.19144 -0.19405 -2.01036 -1.91350 2.55338 2.19706 -1.80028 -0.49794 1.78790 -2.24446 0.04137 2.15714 -1.88681 0.26619 0.29266 2.53190 -1.59829 -2.03144 -0.13444 1.83386 -0.10043 1.79657 -2.51831 0.19884 1.86451 -2.21556 -1.69082 -0.02515 2.17797 -2.20559 2.28760 2.20822 0.41822 0.54456 -1.24543 -2.15440 2.17016 -0.24045 -2.19907 1.39427 -0.56436 -2.23236 2.21062 -0.15689 -1.99710 1.94264 0.10243 1.04632 3.02274 -0.87081 1.10561 -0.65734 -2.53838 -2.99824 1.40391 0.97387 -0.90716 0.29890 2.79141 -1.53769 1.89382 -1.89686 0.05723 0.51623 -1.19359 1.16823 -0.49847 -2.81156 -0.53078 1.03045 -2.74105 -1.05117 1.01260 -3.01436 -0.95060 1.66768 -0.13730 -2.55952 1.91869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001325 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.735163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7593 1.793 0.9814 0.9849 0.9653 0.9789 1.8376 0.9856 0.9818 1.7869 1.7418 0.98 0.9778 1.7429 1.8191 1.8317 1.8656 0.9882 1.8637 1.8514 1.7661 0.9842 1.7774 0.9917 0.9649 1.7873 1.7094 0.9848 0.9777 0.9774 0.9773 1.8818 1.8554 0.9817 0.9647 0.9787 0.979 1.7482 0.9648 0.9893 0.9879 0.9649 1.7568 0.9849 0.9648 1.8376 0.9733 0.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 85.6304 107.7086 104.25 106.7723 139.9776 106.746 161.8828 105.2876 103.8085 116.207 96.1558 133.1505 94.2575 104.0874 108.567 102.5606 105.9016 117.0172 117.1157 92.1338 95.7413 120.33 103.4858 108.3609 105.5616 112.2247 120.0197 88.2978 106.5842 108.4894 120.2391 99.6102 110.6427 103.8188 97.4232 91.1918 104.1266 165.8468 87.5593 95.9906 122.6771 108.8018 129.944 106.4617 162.0939 103.7243 111.2594 107.3594 95.5549 126.2778 105.1034 123.7476 94.5296 106.309 105.3916 104.528 111.3817 106.465 99.9516 124.3431 102.4399 99.6358 103.7598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8092 171.2365 168.7481 169.0249 184.5537 173.2112 175.7876 175.9007 167.0685 177.0806 177.0781 178.4565 166.23 183.0236 172.9804 176.2611 181.7367 186.4727 190.7878 182.4462 179.7965 181.0647 175.8697 178.2693 193.3845 180.1653 169.241 170.6496 175.9305 180.0453 170.8698 170.3428 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 11 39 11 6.8071 106.8344 -151.3535 -99.3146 0.7127 102.5248 147.4436 -112.5291 -10.717 72.9058 -38.9745 -164.0389 -15.5408 -127.4211 107.5145 -175.0628 73.057 -52.0075 -62.4986 44.6942 -169.5297 38.0888 151.1051 133.7036 -113.2801 -74.3446 38.6717 18.6558 -93.0766 -39.657 -179.4529 56.5679 -86.2222 26.9576 20.7806 133.9604 154.9704 -91.8498 93.0971 -10.9682 -11.1146 -115.18 -109.6277 146.307 125.8873 -103.1416 -28.5293 102.4417 -128.6056 2.3655 123.6379 -108.0814 15.2838 16.8032 145.0839 -91.5509 -116.3926 -7.7193 105.068 -5.74 102.9334 -144.2794 11.3765 106.817 -126.9816 -96.8997 -1.4592 124.7423 -126.3665 131.0833 126.5186 23.9684 31.198 -71.3522 -123.4699 124.329 -13.808 -126.0091 79.8648 -32.3362 -127.9038 126.6563 -8.9903 -114.4302 111.3137 5.8738 59.9462 173.1877 -49.8976 63.3439 -37.6734 -145.4446 -171.7879 80.4409 55.7999 -51.9713 17.1125 159.9471 -88.1076 108.5157 -108.6497 3.2956 29.5682 -68.3924 66.93 -28.5694 -161.0676 -30.4254 59.0299 -157.0865 -60.2155 58.0283 -172.6934 -54.4495 95.5446 -7.8858 -146.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0451987830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0355;2.2024,1.2999,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3522,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9241,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7213,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0219,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2953;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7891,-2.3259;-1.0784,-1.2202,1.0759;1.1538,.8162,-3.2241;-2.2682,-1.1704,.0336; 0.000000 5.580350 0.000000 4.439742 5.679719 0.000000 2.684661 5.327184 3.046611 0.000000 1.697642 5.228823 3.394710 0.988421 0.000000 3.748738 7.492887 3.627068 4.523014 4.081448 0.000000 3.255287 6.666480 3.513889 4.292728 3.745125 0.976315 0.000000 3.049956 6.260226 3.030388 0.982374 1.560952 4.263726 4.250138 0.000000 3.264614 7.693204 3.952371 4.189125 3.684996 0.975909 1.532722 3.843320 0.000000 4.680996 0.962679 4.905535 4.380928 4.267259 6.677146 5.881157 5.315073 6.823445 0.000000 4.909966 1.548805 4.516676 4.035438 4.147039 6.781421 6.079222 4.946500 6.914462 0.987276 0.000000 4.323611 4.796838 0.975069 2.761938 3.166159 4.264734 3.965372 3.036906 4.534429 4.034985 3.574050 0.000000 3.597914 4.729719 1.528688 1.788242 2.258652 4.220411 3.916303 2.176607 4.281918 3.863358 3.413862 0.980334 0.000000 2.711377 5.164874 3.921095 4.168721 3.466914 2.797129 1.831430 4.532503 3.076121 4.450563 4.873107 3.928473 3.802564 0.000000 3.154071 4.368971 3.487873 4.045513 3.505105 3.346681 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0.3894689 0.2520195 0.2332802 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= 490 489 490 490 490 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= 1.77D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 3.88297244e-01 1.14097151e+00 9.72259696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001190670 0.000635991 0.000791220 0.001248537 -0.002459323 -0.001471155 -0.000299480 0.001483383 0.002955474 0.000708737 0.000260227 -0.000772641 -0.000780261 -0.000164528 0.000334712 0.001278269 0.000049965 0.002295817 0.000082937 -0.002738912 -0.002108326 0.000001308 0.000264565 -0.000033668 -0.002845485 0.001413010 -0.000480937 -0.002015244 -0.000791549 0.002040119 0.000333834 0.001211737 -0.000656337 0.003177998 -0.000694972 -0.002791888 -0.002556273 0.000832236 -0.000961457 -0.000466731 0.001516757 0.001417045 0.000270614 -0.000504125 0.000374189 -0.000352787 -0.002744194 0.001026627 0.002202580 -0.001391894 0.000755593 0.000270613 0.001912351 0.000013459 -0.000552146 -0.000859815 -0.002934883 -0.000429699 0.002739387 -0.001081634 0.003169684 -0.000610414 0.000874130 -0.002619357 -0.002458724 0.001792198 0.002244814 0.002575865 0.000343570 -0.000016047 -0.001589330 -0.002169944 -0.002665470 0.000073544 0.001670855 -0.002290234 -0.001327468 -0.001542164 0.003331895 -0.000974595 0.000538504 0.000629779 0.003565474 -0.000281547 -0.000292159 0.000790615 -0.002789104 0.001892853 0.001363063 0.001708893 -0.000069025 -0.000358036 0.000975966 -0.002860993 0.001874603 -0.000079412 0.000779378 0.000400732 -0.001576057 -0.000308955 -0.004551528 0.001067000 0.000530836 -0.002640498 -0.002318774 0.000145444 0.000858485 0.002168376 -0.001232385 0.002066376 -0.001529264 0.001323584 -0.001643922 -0.002834971 0.002366863 0.001847792 0.004517526 0.000709828 -0.000773874 0.000796679 -0.003227619 0.000976348 -0.000523536 0.000370636 0.000565195 0.000479749 0.004551528 0.001698058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74579960996 -1070.74579995588 -0.000000345919 -1070.74579995515 0.000000000725 -1070.74579996068 -0.000000005528 -1070.74579996079 -0.000000000106 -1070.74579996 5 1.067092407006e+03 -5.109915099382e+03 1.682747930832e+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) PT34051.200S Tue Nov 5 07:45:58 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 -0.910530 0.333967 0.406139 -0.874272 0.448698 -0.716904 0.376072 0.428543 0.359456 -0.755339 0.420682 -0.792569 0.373101 -0.804811 0.448783 0.344308 -0.790439 0.407504 0.385676 -0.709062 0.370083 0.358403 -0.747829 0.385028 0.354180 -0.731900 0.365176 0.365339 -0.791549 0.346448 0.422612 -0.765807 0.442897 0.312344 -0.771709 0.415075 0.349590 -0.702821 0.328577 0.422737 0.392692 0.501431 -0.00000 -19.13053 -19.12913 -19.12849 -19.12749 -19.12657 -19.12161 -19.11893 -19.11801 -19.11709 -19.11559 -19.11488 -19.11482 -19.11384 -19.11281 -1.02941 -1.02451 -1.02012 -1.01857 -1.01683 -1.01345 -1.01141 -1.00558 -1.00307 -1.00023 -0.99753 -0.99498 -0.99000 -0.98755 -0.54771 -0.54421 -0.54067 -0.53954 -0.53768 -0.53307 -0.53256 -0.52952 -0.52726 -0.52189 -0.52148 -0.52116 -0.51950 -0.51608 -0.44432 -0.44051 -0.42895 -0.42090 -0.41576 -0.41376 -0.40224 -0.39730 -0.39664 -0.39134 -0.38527 -0.37994 -0.37410 -0.36321 -0.32998 -0.32979 -0.32861 -0.32665 -0.32552 -0.32230 -0.32180 -0.32100 -0.31915 -0.31808 -0.31730 -0.31513 -0.31470 -0.31264 -0.00025 0.02682 0.03782 0.04143 0.05736 0.06091 0.07445 0.08088 0.09360 0.09930 0.10271 0.10760 0.10886 0.11083 0.11874 0.12435 0.13235 0.13275 0.13907 0.14627 0.15220 0.15422 0.15794 0.16031 0.16910 0.17392 0.17754 0.18084 0.18708 0.19278 0.19384 0.19710 0.20326 0.20731 0.21392 0.21553 0.21930 0.22791 0.22866 0.23209 0.23391 0.23866 0.24164 0.24598 0.25097 0.25391 0.25794 0.26372 0.26670 0.26823 0.27121 0.27462 0.27773 0.27836 0.28068 0.28396 0.28692 0.28824 0.29121 0.29345 0.30039 0.30202 0.30654 0.30881 0.31375 0.31688 0.32557 0.34071 0.34738 0.37016 0.37596 0.39090 0.42373 0.43168 0.44107 0.45842 0.46345 0.47079 0.47670 0.48390 0.49135 0.50290 0.50757 0.51959 0.52578 0.53250 0.54074 0.55105 0.55575 0.56282 0.57147 0.57926 0.58271 0.58859 0.59260 0.59387 0.61385 0.61583 0.62306 0.63517 0.63602 0.63926 0.64939 0.65409 0.66646 0.66997 0.67445 0.68247 0.69328 0.70400 0.71449 0.72400 0.94414 0.94740 0.95659 0.96614 0.97161 0.97287 0.97788 0.98846 0.99292 0.99998 1.00990 1.02138 1.02697 1.03545 1.04009 1.04239 1.04546 1.05097 1.05479 1.05836 1.06356 1.07056 1.07444 1.07641 1.07986 1.08989 1.09954 1.10265 1.10444 1.11127 1.11462 1.11762 1.13032 1.13095 1.13478 1.14237 1.15201 1.16125 1.17416 1.19139 1.20586 1.22081 1.24386 1.25497 1.26798 1.27676 1.27959 1.28984 1.29581 1.30040 1.30986 1.32158 1.32627 1.32768 1.33158 1.33863 1.35047 1.36141 1.36271 1.37076 1.37800 1.38807 1.39810 1.40220 1.40511 1.42036 1.42975 1.43403 1.43908 1.45149 1.45737 1.46777 1.47648 1.48005 1.49105 1.51188 1.51927 1.52270 1.54195 1.54562 1.55153 1.56410 1.57620 1.58157 1.58703 1.59402 1.61417 1.62161 1.62671 1.64552 1.65658 1.66144 1.67094 1.67923 1.68628 1.69984 1.72624 1.74126 1.74599 1.75442 1.75932 1.76599 1.77959 1.78618 1.79304 1.80358 1.80934 1.82109 1.83607 1.85526 1.86384 1.88298 2.02965 2.03459 2.04714 2.04968 2.05400 2.06016 2.18553 2.21207 2.22239 2.23867 2.25097 2.28089 2.28205 2.29374 2.32864 2.33347 2.34395 2.35509 2.36154 2.38116 2.38928 2.39427 2.41272 2.42149 2.43128 2.45216 2.47314 2.49284 2.53706 2.55098 2.56281 2.57597 2.58709 2.59729 2.66455 2.67321 2.68320 2.69057 2.69577 2.71513 2.72593 2.73900 2.74121 2.75109 2.76838 2.77706 2.79003 2.80612 2.81042 2.82511 2.83020 2.84826 2.86124 2.87153 2.90906 2.92437 3.06833 3.07242 3.07409 3.08748 3.08932 3.09410 3.09670 3.10354 3.10724 3.11124 3.12170 3.12800 3.12975 3.13374 3.13725 3.14609 3.14756 3.15382 3.15796 3.16383 3.17192 3.17306 3.17683 3.18218 3.18393 3.18746 3.19609 3.20769 3.29812 3.31061 3.31211 3.31778 3.32316 3.32909 3.33513 3.34675 3.35279 3.36161 3.36367 3.37008 3.39473 3.41517 3.68227 3.69552 3.70340 3.70677 3.71644 3.72783 3.72991 3.73863 3.74597 3.75645 3.76186 3.76854 3.77304 3.81789 3.90798 3.91252 3.91626 3.92046 3.92740 3.93175 3.93354 3.94074 3.95251 3.95521 3.96209 3.97591 3.98141 4.03554 4.99325 5.01954 5.02316 5.02522 5.03111 5.03221 5.03858 5.04114 5.05157 5.06258 5.07699 5.08697 5.10935 5.12563 5.37155 5.39808 5.40694 5.43091 5.44551 5.44764 5.45719 5.46683 5.47261 5.48588 5.50214 5.52028 5.54443 5.56362 5.65595 5.65712 5.66862 5.67184 5.67363 5.67760 5.69769 5.70423 5.74265 5.74551 5.76024 5.76949 5.77359 5.78370 49.88269 49.90470 49.91079 49.91397 49.91474 49.92524 49.93023 49.93423 49.94123 49.95006 49.95709 49.96133 49.96770 49.98991 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 -0.871259 0.340819 0.438706 -0.848998 0.428470 -0.731308 0.387392 0.411580 0.358892 -0.755932 0.406027 -0.839432 0.387551 -0.783071 0.427625 0.349521 -0.774978 0.396196 0.380895 -0.737355 0.379654 0.370689 -0.739569 0.375924 0.365349 -0.751796 0.378672 0.371691 -0.774330 0.354295 0.405918 -0.763124 0.428069 0.319385 -0.752593 0.402793 0.353672 -0.718309 0.361543 0.405584 0.375300 0.479844 -0.00000 4.28752775e-01 1.20672392e+00 1.24905131e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0898 3.0672 3.1748 4.5469 -96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150 -1.6591 -2.6745 4.3336 4.4187 -2.4307 8.9150 14.8613 32.6862 14.1782 91.7538 -15.9121 35.5869 -78.0101 40.7923 33.2885 -13.9757 -3360.3859 -1752.5750 -1186.2542 142.2535 -224.6757 -74.0425 86.7104 202.0333 109.3989 -689.2936 -800.9138 -517.6345 -67.9745 -109.5075 27.4902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7458 5.85E-9 1.211E-5 -5.3388694,6.2327822,-0.8939128,1.3357307,-4.8317935,-2.5909464 C01 [X(H28O14)] -0.6938072 -1.3336136 0.9696634 0.000008345 -0.000003848 -0.000003503 0.000000277 0.000004065 -0.000005794 0.000013898 -0.000009835 0.000001059 0.000004000 0.000031649 0.000026880 -0.000008399 -0.000007811 -0.000002618 -0.000013279 -0.000015314 0.000009976 -0.000006105 -0.000008261 -0.000008924 -0.000004384 -0.000017660 -0.000018294 -0.000003371 0.000011521 -0.000003396 -0.000010601 -0.000006994 0.000003383 0.000000516 0.000005183 -0.000002890 -0.000022517 0.000012686 0.000017190 0.000037259 -0.000018776 -0.000000083 -0.000003035 0.000001108 0.000001073 -0.000004112 -0.000015718 -0.000009970 -0.000005377 -0.000001981 -0.000002313 -0.000014855 0.000000521 0.000001104 0.000004012 -0.000009000 -0.000007714 -0.000003547 -0.000000253 0.000004329 0.000013381 0.000002077 0.000029697 -0.000008978 0.000007142 -0.000015963 0.000013962 0.000000787 -0.000004815 0.000001690 0.000014132 0.000004338 -0.000009386 -0.000001442 -0.000018353 -0.000002000 -0.000013172 0.000000740 -0.000001567 0.000026334 -0.000003996 -0.000000552 0.000002836 0.000002222 0.000010835 -0.000007199 -0.000004306 -0.000029923 -0.000010764 0.000037731 0.000017250 -0.000014739 -0.000014191 0.000016853 -0.000002314 -0.000004646 -0.000002172 -0.000008222 -0.000028340 -0.000003479 0.000013840 0.000007954 -0.000010293 0.000013918 0.000000048 0.000031301 -0.000001309 0.000007712 -0.000011564 0.000002885 -0.000014983 0.000003328 0.000011334 0.000007899 0.000008267 0.000014782 0.000013156 0.000008504 -0.000009084 -0.000005026 -0.000001322 0.000004829 0.000005762 -0.000010990 -0.000006987 -0.000004485 -0.000001870 0.000009052 0.000002347 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:-1.8849,-.7255,.8229;1.9785,-2.768,-3.1483;2.1186,1.3776,.8055;-.7306,1.4334,-.418;-1.1569,.6559,.0124;.322,.0748,3.6568;.3558,-.7158,3.0786;-.7733,2.1536,.2479;-.5728,.44,3.5084;1.4712,-2.1763,-2.5788;1.7953,-1.2644,-2.7786;1.9811,.9853,-.0808;1.0185,1.1127,-.2414;.2752,-2.0812,1.8793;1.0171,-2.0475,1.2221;.2232,-2.9935,2.1893;2.269,-1.7541,.0957;2.2155,-.7722,.0424;2.0054,-2.0512,-.7977;-.6945,3.184,1.7602;.2053,2.9264,2.0418;-1.2804,2.5643,2.2376;-2.202,1.0808,2.8639;-2.2868,.4296,2.1341;-3.02,1.0291,3.3727;-1.1747,-1.5048,-3.2801;-.2897,-1.8546,-3.0515;-1.0457,-.5344,-3.2885;1.8032,2.0395,2.4905;2.4635,2.398,3.0958;1.3514,1.3051,2.9755;-3.0172,-1.9975,-1.3206;-2.3413,-1.865,-2.0289;-3.0832,-2.9533,-1.2051;-.5403,1.2178,-3.1112;-.6889,1.4219,-2.1592;-.9179,1.9519,-3.6105;2.1513,.4612,-2.9007;2.3204,.7065,-1.9741;-1.1573,-1.2925,1.1581;1.2494,.803,-3.0715;-2.3251,-1.2273,.0987; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF13 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8849,-.7255,.8229;1.9785,-2.768,-3.1483;2.1186,1.3776,.8055;-.7306,1.4334,-.418;-1.1569,.6559,.0124;.322,.0748,3.6568;.3558,-.7158,3.0786;-.7733,2.1536,.2479;-.5728,.44,3.5084;1.4712,-2.1763,-2.5788;1.7953,-1.2644,-2.7786;1.9811,.9853,-.0808;1.0185,1.1127,-.2414;.2752,-2.0812,1.8793;1.0171,-2.0475,1.2221;.2232,-2.9935,2.1893;2.269,-1.7541,.0957;2.2155,-.7722,.0424;2.0054,-2.0512,-.7977;-.6945,3.184,1.7602;.2053,2.9264,2.0418;-1.2804,2.5643,2.2376;-2.202,1.0808,2.8639;-2.2868,.4296,2.1341;-3.02,1.0291,3.3727;-1.1747,-1.5048,-3.2801;-.2897,-1.8546,-3.0515;-1.0457,-.5344,-3.2885;1.8032,2.0395,2.4905;2.4635,2.398,3.0958;1.3514,1.3051,2.9755;-3.0172,-1.9975,-1.3206;-2.3413,-1.865,-2.0289;-3.0832,-2.9533,-1.2051;-.5403,1.2178,-3.1112;-.6889,1.4219,-2.1592;-.9179,1.9519,-3.6105;2.1513,.4612,-2.9007;2.3204,.7065,-1.9741;-1.1573,-1.2925,1.1581;1.2494,.803,-3.0715;-2.3251,-1.2273,.0987; Optimization 14H2O CONF13 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/CONF13/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 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7593 1.793 0.9814 0.9849 0.9653 0.9789 1.8376 0.9856 0.9818 1.7869 1.7418 0.98 0.9778 1.7429 1.8191 1.8317 1.8656 0.9882 1.8637 1.8514 1.7661 0.9842 1.7774 0.9917 0.9649 1.7873 1.7094 0.9848 0.9777 0.9774 0.9773 1.8818 1.8554 0.9817 0.9647 0.9787 0.979 1.7482 0.9648 0.9893 0.9879 0.9649 1.7568 0.9849 0.9648 1.8376 0.9733 0.9796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 85.6304 107.7086 104.25 106.7723 139.9776 106.746 161.8828 105.2876 103.8085 116.207 96.1558 133.1505 94.2575 104.0874 108.567 102.5606 105.9016 117.0172 117.1157 92.1338 95.7413 120.33 103.4858 108.3609 105.5616 112.2247 120.0197 88.2978 106.5842 108.4894 120.2391 99.6102 110.6427 103.8188 97.4232 91.1918 104.1266 165.8468 87.5593 95.9906 122.6771 108.8018 129.944 106.4617 162.0939 103.7243 111.2594 107.3594 95.5549 126.2778 105.1034 123.7476 94.5296 106.309 105.3916 104.528 111.3817 106.465 99.9516 124.3431 102.4399 99.6358 103.7598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 6 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 31 33 36 40 41 42 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 29 32 35 14 38 32 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 2 3 2 2 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8092 171.2365 168.7481 169.0249 184.5537 173.2112 175.7876 175.9007 167.0685 177.0806 177.0781 178.4565 166.23 183.0236 172.9804 176.2611 181.7367 186.4727 190.7878 182.4462 179.7965 181.0647 175.8697 178.2693 193.3845 180.1653 169.241 170.6496 175.9305 180.0453 170.8698 170.3428 185.5763 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 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 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 11 39 11 39 6.8071 106.8344 -151.3535 -99.3146 0.7127 102.5248 147.4436 -112.5291 -10.717 72.9058 -38.9745 -164.0389 -15.5408 -127.4211 107.5145 -175.0628 73.057 -52.0075 -62.4986 44.6942 -169.5297 38.0888 151.1051 133.7036 -113.2801 -74.3446 38.6717 18.6558 -93.0766 -39.657 -179.4529 56.5679 -86.2222 26.9576 20.7806 133.9604 154.9704 -91.8498 93.0971 -10.9682 -11.1146 -115.18 -109.6277 146.307 125.8873 -103.1416 -28.5293 102.4417 -128.6056 2.3655 123.6379 -108.0814 15.2838 16.8032 145.0839 -91.5509 -116.3926 -7.7193 105.068 -5.74 102.9334 -144.2794 11.3765 106.817 -126.9816 -96.8997 -1.4592 124.7423 -126.3665 131.0833 126.5186 23.9684 31.198 -71.3522 -123.4699 124.329 -13.808 -126.0091 79.8648 -32.3362 -127.9038 126.6563 -8.9903 -114.4302 111.3137 5.8738 59.9462 173.1877 -49.8976 63.3439 -37.6734 -145.4446 -171.7879 80.4409 55.7999 -51.9713 17.1125 159.9471 -88.1076 108.5157 -108.6497 3.2956 29.5682 -68.3924 66.93 -28.5694 -161.0676 -30.4254 59.0299 -157.0865 -60.2155 58.0283 -172.6934 -54.4495 95.5446 -7.8858 -146.6584 109.9112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00024 0.00032 0.00037 0.00053 0.00084 0.00110 0.00115 0.00136 0.00147 0.00160 0.00166 0.00179 0.00206 0.00240 0.00273 0.00305 0.00333 0.00359 0.00370 0.00387 0.00418 0.00437 0.00478 0.00500 0.00509 0.00538 0.00569 0.00601 0.00607 0.00685 0.00695 0.00720 0.00757 0.00793 0.00804 0.00836 0.00864 0.00878 0.00898 0.00917 0.00949 0.00979 0.01022 0.01037 0.01048 0.01060 0.01092 0.01143 0.01176 0.01200 0.01227 0.01247 0.01296 0.01307 0.01315 0.01329 0.01348 0.01387 0.01403 0.01424 0.01455 0.01540 0.01616 0.01637 0.01662 0.01725 0.01817 0.01873 0.01938 0.01999 0.02120 0.02217 0.02361 0.02830 0.03485 0.03722 0.03795 0.04032 0.04325 0.04398 0.04498 0.04591 0.04816 0.04858 0.05342 0.05423 0.06150 0.06553 0.08775 0.09907 0.14336 0.31821 0.34150 0.36053 0.36665 0.40025 0.40504 0.41594 0.42528 0.43549 0.43661 0.43880 0.44593 0.44833 0.45096 0.45975 0.46304 0.46634 0.46938 0.47107 0.47506 0.47808 0.48311 0.52638 0.52733 0.52743 0.52800 0.52814 0.52870 Angle between quadratic step and forces= 66.78 degrees. 1 2 3 0.00124513 0.00000298 0.00000000 0.00000358 0.00000125 0.00000125 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 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.32467 3.38836 1.85462 1.86123 1.82417 1.84986 3.47263 1.86259 1.85529 3.37684 3.29150 1.85192 1.84769 3.29362 3.43765 3.46134 3.52545 1.86735 3.52185 3.49858 3.33751 1.85983 3.35871 1.87406 1.82335 3.37758 3.23031 1.86105 1.84760 1.84705 1.84682 3.55614 3.50627 1.85517 1.82309 1.84946 1.85004 3.30365 1.82319 1.86946 1.86694 1.82349 3.31994 1.86122 1.82319 3.47249 1.83929 1.85115 1.49453 1.87987 1.81951 1.86353 2.44307 1.86307 2.82539 1.83762 1.81180 2.02819 1.67824 2.32392 1.64510 1.81667 1.89485 1.79002 1.84833 2.04234 2.04405 1.60804 1.67100 2.10015 1.80617 1.89125 1.84240 1.95869 2.09474 1.54109 1.86024 1.89350 2.09857 1.73853 1.93108 1.81198 1.70036 1.59160 1.81735 2.89457 1.52820 1.67535 2.14112 1.89895 2.26795 1.85811 2.82907 1.81033 1.94184 1.87378 1.66775 2.20396 1.83440 2.15980 1.64985 1.85544 1.83943 1.82436 1.94398 1.85816 1.74448 2.17020 1.78791 1.73897 1.81095 3.14687 3.10336 2.98864 2.94521 2.95004 3.22107 3.02311 3.06807 3.07005 2.91590 3.09064 3.09060 3.11465 2.90126 3.19436 3.01908 3.07634 3.17190 3.25456 3.32988 3.18429 3.13804 3.16017 3.06951 3.11139 3.37520 3.14448 2.95381 2.97840 3.07057 3.14238 2.98224 2.97304 3.23892 0.11881 1.86461 -2.64162 -1.73337 0.01244 1.78940 2.57338 -1.96400 -0.18705 1.27245 -0.68023 -2.86302 -0.27124 -2.22392 1.87648 -3.05542 1.27508 -0.90770 -1.09081 0.78006 -2.95885 0.66478 2.63728 2.33357 -1.97711 -1.29756 0.67495 0.32561 -1.62449 -0.69215 -3.13204 0.98730 -1.50486 0.47050 0.36269 2.33805 2.70474 -1.60308 1.62485 -0.19143 -0.19399 -2.01027 -1.91336 2.55354 2.19715 -1.80016 -0.49793 1.78795 -2.24459 0.04129 2.15789 -1.88638 0.26675 0.29327 2.53219 -1.59787 -2.03143 -0.13473 1.83378 -0.10018 1.79653 -2.51815 0.19856 1.86431 -2.21625 -1.69122 -0.02547 2.17716 -2.20551 2.28784 2.20817 0.41833 0.54451 -1.24533 -2.15496 2.16995 -0.24100 -2.19927 1.39390 -0.56437 -2.23234 2.21057 -0.15691 -1.99718 1.94279 0.10252 1.04626 3.02269 -0.87088 1.10556 -0.65752 -2.53849 -2.99826 1.40396 0.97389 -0.90707 0.29867 2.79160 -1.53777 1.89396 -1.89630 0.05752 0.51606 -1.19367 1.16815 -0.49863 -2.81116 -0.53102 1.03027 -2.74168 -1.05096 1.01279 -3.01407 -0.95032 1.66757 -0.13763 -2.55967 1.91831 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00187 -0.00039 0.00000 -0.00020 -0.00040 0.00020 -0.00015 0.00002 0.00002 -0.00001 -0.00011 -0.00031 -0.00001 -0.00002 -0.00013 -0.00009 0.00127 0.00079 0.00006 0.00000 0.00001 -0.00003 0.00008 -0.00001 -0.00006 -0.00003 -0.00001 0.00057 -0.00004 0.00001 -0.00124 -0.00005 0.00006 -0.00109 0.00060 0.00066 0.00064 -0.00074 0.00009 0.00105 0.00023 -0.00028 -0.00035 0.00034 0.00022 -0.00028 0.00014 -0.00076 -0.00042 -0.00004 0.00066 0.00050 0.00010 0.00035 -0.00142 -0.00004 -0.00011 -0.00043 0.00128 -0.00060 -0.00111 0.00006 -0.00028 0.00064 0.00042 0.00073 0.00007 -0.00004 -0.00094 0.00010 -0.00012 -0.00102 -0.00064 -0.00358 0.00114 0.00305 -0.00005 0.00007 -0.00004 0.00026 0.00081 -0.00005 -0.00504 0.00006 0.00503 0.00093 0.00016 0.00009 -0.00102 -0.00129 -0.00009 0.00080 0.00025 -0.00002 -0.00047 0.00010 -0.00042 0.00019 -0.00055 0.00098 -0.00001 0.00069 -0.00029 -0.00024 0.00023 -0.00096 0.00024 -0.00008 0.00031 -0.00029 -0.00054 0.00032 -0.00011 0.00005 -0.00083 -0.00045 -0.00141 -0.00005 0.00024 -0.00029 0.00061 0.00010 0.00084 -0.00058 -0.00101 -0.00012 0.00071 0.00010 0.00074 -0.00031 0.00094 0.00129 0.00052 0.00055 0.00090 0.00013 -0.00002 0.00032 -0.00044 -0.00000 -0.00103 -0.00123 0.00083 -0.00020 -0.00040 0.00095 -0.00008 -0.00028 -0.00179 -0.00148 -0.00130 0.00014 -0.00092 -0.00083 -0.00188 -0.00084 -0.00190 -0.00259 -0.00205 0.00130 -0.00156 0.00227 0.00098 0.00059 0.00120 0.00081 0.00144 0.00105 -0.00011 -0.00016 0.00015 0.00010 0.00060 0.00055 -0.00032 0.00025 -0.00098 -0.00041 -0.00091 -0.00034 -0.00254 -0.00194 -0.00197 -0.00213 -0.00153 -0.00157 -0.00047 0.00068 -0.00133 -0.00110 0.00005 -0.00195 0.00094 0.00096 0.00695 0.00130 0.00132 0.00731 -0.00002 -0.00068 -0.00008 -0.00074 -0.00048 -0.00115 0.00060 -0.00034 0.00075 -0.00019 0.00085 -0.00010 0.00023 0.00024 0.00095 0.00096 -0.00047 -0.00046 -0.00145 -0.00053 -0.00107 -0.00015 0.00138 0.00098 0.00112 0.00071 0.00035 -0.00006 0.00056 -0.00198 0.00046 -0.00044 -0.00298 -0.00054 -0.00536 -0.00508 0.00555 0.00658 0.00127 0.00153 0.00035 0.00577 0.00316 0.00129 0.00255 0.00069 0.00042 0.00041 0.00119 0.00119 -0.00009 -0.00063 -0.00000 -0.00003 0.00000 0.00010 -0.00103 0.00001 -0.00016 0.00137 0.00030 0.00001 0.00006 0.00036 -0.00014 0.00187 -0.00039 0.00000 -0.00020 -0.00040 0.00020 -0.00015 0.00002 0.00003 -0.00001 -0.00011 -0.00031 -0.00001 -0.00002 -0.00013 -0.00009 0.00127 0.00079 0.00006 0.00000 0.00001 -0.00003 0.00008 -0.00001 -0.00006 -0.00003 -0.00001 0.00057 -0.00004 0.00001 -0.00124 -0.00005 0.00006 -0.00109 0.00060 0.00066 0.00064 -0.00074 0.00009 0.00105 0.00023 -0.00028 -0.00035 0.00034 0.00022 -0.00028 0.00014 -0.00076 -0.00042 -0.00004 0.00066 0.00050 0.00010 0.00035 -0.00142 -0.00004 -0.00011 -0.00043 0.00128 -0.00060 -0.00111 0.00006 -0.00028 0.00064 0.00042 0.00073 0.00007 -0.00004 -0.00094 0.00010 -0.00012 -0.00102 -0.00064 -0.00358 0.00113 0.00305 -0.00006 0.00007 -0.00004 0.00026 0.00081 -0.00005 -0.00504 0.00006 0.00503 0.00093 0.00015 0.00009 -0.00102 -0.00129 -0.00009 0.00080 0.00025 -0.00002 -0.00047 0.00010 -0.00042 0.00019 -0.00055 0.00098 -0.00001 0.00069 -0.00029 -0.00024 0.00023 -0.00096 0.00024 -0.00008 0.00031 -0.00029 -0.00054 0.00032 -0.00011 0.00004 -0.00083 -0.00045 -0.00141 -0.00005 0.00025 -0.00029 0.00061 0.00010 0.00084 -0.00058 -0.00101 -0.00012 0.00071 0.00010 0.00074 -0.00031 0.00094 0.00129 0.00052 0.00055 0.00090 0.00013 -0.00002 0.00032 -0.00044 -0.00000 -0.00103 -0.00123 0.00083 -0.00020 -0.00040 0.00095 -0.00008 -0.00028 -0.00179 -0.00148 -0.00130 0.00014 -0.00092 -0.00083 -0.00188 -0.00084 -0.00190 -0.00259 -0.00205 0.00130 -0.00156 0.00227 0.00098 0.00059 0.00120 0.00081 0.00144 0.00105 -0.00011 -0.00016 0.00015 0.00010 0.00060 0.00055 -0.00032 0.00025 -0.00098 -0.00041 -0.00091 -0.00034 -0.00254 -0.00194 -0.00197 -0.00213 -0.00153 -0.00156 -0.00047 0.00068 -0.00133 -0.00110 0.00005 -0.00195 0.00094 0.00095 0.00695 0.00130 0.00132 0.00732 -0.00002 -0.00068 -0.00008 -0.00074 -0.00048 -0.00115 0.00060 -0.00034 0.00075 -0.00019 0.00085 -0.00010 0.00023 0.00024 0.00095 0.00096 -0.00047 -0.00046 -0.00145 -0.00053 -0.00107 -0.00015 0.00138 0.00098 0.00112 0.00071 0.00035 -0.00006 0.00056 -0.00198 0.00046 -0.00044 -0.00298 -0.00054 -0.00537 -0.00508 0.00555 0.00658 0.00127 0.00153 0.00035 0.00577 0.00316 0.00129 0.00255 0.00069 0.00042 0.00041 0.00119 0.00119 3.32459 3.38773 1.85462 1.86120 1.82417 1.84996 3.47161 1.86260 1.85513 3.37821 3.29180 1.85192 1.84774 3.29398 3.43751 3.46321 3.52506 1.86736 3.52165 3.49817 3.33772 1.85968 3.35873 1.87409 1.82334 3.37747 3.23000 1.86104 1.84759 1.84692 1.84673 3.55741 3.50706 1.85523 1.82310 1.84946 1.85001 3.30373 1.82318 1.86939 1.86691 1.82348 3.32051 1.86118 1.82320 3.47125 1.83924 1.85121 1.49344 1.88047 1.82017 1.86417 2.44233 1.86316 2.82643 1.83784 1.81152 2.02784 1.67857 2.32414 1.64483 1.81680 1.89409 1.78960 1.84829 2.04299 2.04455 1.60813 1.67135 2.09874 1.80613 1.89114 1.84197 1.95997 2.09414 1.53998 1.86030 1.89322 2.09921 1.73895 1.93181 1.81205 1.70031 1.59065 1.81745 2.89445 1.52718 1.67471 2.13754 1.90008 2.27100 1.85804 2.82914 1.81029 1.94211 1.87459 1.66769 2.19892 1.83446 2.16483 1.65078 1.85559 1.83952 1.82334 1.94269 1.85807 1.74529 2.17044 1.78789 1.73851 1.81104 3.14644 3.10355 2.98809 2.94619 2.95003 3.22176 3.02282 3.06783 3.07028 2.91494 3.09088 3.09052 3.11497 2.90097 3.19382 3.01940 3.07623 3.17195 3.25373 3.32942 3.18287 3.13799 3.16042 3.06922 3.11199 3.37530 3.14532 2.95323 2.97739 3.07045 3.14309 2.98234 2.97378 3.23860 0.11975 1.86590 -2.64109 -1.73281 0.01334 1.78953 2.57335 -1.96368 -0.18749 1.27244 -0.68126 -2.86425 -0.27041 -2.22411 1.87609 -3.05448 1.27500 -0.90798 -1.09260 0.77858 -2.96015 0.66491 2.63636 2.33274 -1.97899 -1.29840 0.67305 0.32302 -1.62654 -0.69084 -3.13360 0.98956 -1.50388 0.47109 0.36389 2.33886 2.70619 -1.60203 1.62474 -0.19159 -0.19384 -2.01017 -1.91277 2.55409 2.19683 -1.79991 -0.49891 1.78754 -2.24550 0.04095 2.15535 -1.88831 0.26478 0.29114 2.53066 -1.59943 -2.03191 -0.13405 1.83246 -0.10128 1.79658 -2.52010 0.19949 1.86526 -2.20929 -1.68992 -0.02415 2.18448 -2.20553 2.28715 2.20809 0.41759 0.54402 -1.24648 -2.15436 2.16961 -0.24024 -2.19946 1.39475 -0.56447 -2.23211 2.21081 -0.15596 -1.99623 1.94232 0.10205 1.04481 3.02217 -0.87194 1.10541 -0.65614 -2.53751 -2.99715 1.40467 0.97424 -0.90713 0.29923 2.78963 -1.53730 1.89351 -1.89928 0.05698 0.51070 -1.19875 1.17370 -0.49205 -2.80989 -0.52949 1.03061 -2.73591 -1.04780 1.01408 -3.01151 -0.94963 1.66798 -0.13722 -2.55848 1.91950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.009016 0.001245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.353177e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.3598474021 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) -0.0447921300 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.904953 0.000000 4.522326 5.730394 0.000000 2.744684 5.696072 3.101204 0.000000 1.759341 5.616391 3.446557 0.985642 0.000000 3.679907 7.558732 3.613215 4.422390 3.975765 0.000000 3.179504 6.754172 3.557619 4.245619 3.683983 0.979993 0.000000 3.139349 6.582427 3.045648 0.981777 1.563861 4.140253 4.185809 0.000000 3.208095 7.817376 3.927866 4.053138 3.551034 0.977754 1.543645 3.688789 0.000000 4.993985 0.965308 4.950000 4.748322 4.652142 6.728348 5.948398 5.636989 6.933720 0.000000 5.177352 1.559159 4.464296 4.385239 4.493600 6.736309 6.056354 5.238292 6.930960 0.988160 0.000000 4.323150 4.847317 0.978906 2.769019 3.156628 4.189437 3.939152 3.009910 4.438652 4.061487 3.517618 0.000000 3.597420 4.942813 1.541496 1.786948 2.237282 4.093657 3.847662 2.129161 4.128561 4.060285 3.562497 0.984178 0.000000 2.760494 5.352554 4.063820 4.317628 3.609514 2.794608 1.819127 4.657751 3.119221 4.616752 4.967270 4.019412 3.905235 0.000000 3.213839 4.532499 3.621888 4.226193 3.673987 3.303784 2.378537 4.669430 3.733965 3.830087 4.150174 3.438690 3.482581 0.991710 0.000000 3.384491 5.623325 4.961240 5.225393 4.467852 3.402569 2.448772 5.590547 3.763303 4.996003 5.490056 4.906553 4.837475 0.964875 1.568663 0.000000 4.340742 3.411091 3.214683 4.406989 4.189538 4.451662 3.692725 4.954695 4.953418 2.822707 2.953905 2.760175 3.145799 2.695086 1.709405 3.178761 0.000000 4.174276 3.770894 2.283275 3.708867 3.662437 4.167314 3.560888 4.187506 4.610493 3.065313 2.894247 1.777350 2.250806 2.975285 2.110458 3.675913 0.984823 0.000000 4.417991 2.457556 3.786782 4.446587 4.240880 5.215022 4.419324 5.147306 5.603180 1.863683 2.141709 3.120087 3.360619 3.187642 2.248641 3.603674 0.977710 1.544591 0.000000 4.192821 8.164806 3.476770 2.794694 3.108037 3.781211 4.248464 1.831662 3.255803 7.228385 6.825504 3.922017 3.351239 5.355095 5.530593 6.259979 5.994825 5.202901 6.421810 0.000000 4.380767 7.906109 2.754575 3.025770 3.336057 3.279274 3.789843 2.184705 2.989706 6.999236 6.582269 3.380295 3.027110 5.010731 5.105903 5.921729 5.472952 4.660224 6.006610 0.977418 0.000000 3.631751 8.249905 3.874528 2.938222 2.934056 3.283223 3.760770 2.093933 2.574539 7.296681 7.019979 4.301754 3.679257 4.912152 5.251498 5.757779 5.986196 5.307718 6.427456 0.977295 1.541663 0.000000 2.743859 8.272617 4.795093 3.613900 3.066578 2.830433 3.133102 3.167902 1.865587 7.329651 7.301753 5.116520 4.473846 4.135751 4.779578 4.789182 5.974090 5.559548 6.396813 2.813237 3.142862 1.855440 0.000000 1.793043 7.504739 4.697995 3.153199 2.414454 3.041378 3.031051 2.969941 2.196922 6.566921 6.608119 4.840380 4.127253 3.596254 4.228872 4.245038 5.447838 5.107811 5.759590 3.203405 3.528890 2.362321 0.981716 0.000000 3.296777 9.051369 5.754798 4.446872 3.860371 3.487197 3.811518 4.009589 2.520830 8.115810 8.141617 6.077831 5.420173 4.771094 5.512652 5.300975 6.816117 6.461141 7.220539 3.556942 3.971661 2.583001 0.964739 1.559249 0.000000 4.236292 3.399387 5.987092 4.125742 3.938158 7.270145 6.587695 5.098170 7.087130 2.818368 3.021584 5.137582 4.571096 5.390175 5.036644 5.838149 4.828748 4.802975 4.071061 6.900685 7.061284 6.856598 6.744533 5.855937 7.354296 0.000000 4.339429 2.447139 5.578825 4.235675 4.054896 7.006981 6.268314 5.213991 6.955377 1.851366 2.184043 4.695401 4.291067 4.968249 4.473064 5.387543 4.057308 4.125492 3.222669 6.978822 7.003185 6.962942 6.874975 6.008039 7.552570 0.978690 0.000000 4.200579 3.762290 5.516266 3.494498 3.510716 7.104878 6.522100 4.450354 6.882663 3.087771 2.977297 4.664816 4.032246 5.553798 5.185605 6.137093 4.891643 4.667661 4.220700 6.280064 6.477201 6.339921 6.465143 5.645766 7.121438 0.978999 1.539775 0.000000 4.901907 7.412035 1.837639 3.904718 4.100987 2.722965 3.167374 3.417739 3.039700 6.601586 6.219234 2.784700 2.989634 4.437184 4.350892 5.283758 4.510391 3.750835 5.252339 2.842884 1.881830 3.138167 4.135315 4.409877 5.006323 7.397939 7.089317 6.938206 0.000000 5.816450 8.118562 2.530975 4.845510 5.064563 3.209105 3.760076 4.318218 3.636321 7.355952 6.954703 3.509873 3.857029 5.131459 5.036404 5.908389 5.126291 4.408523 5.930002 3.517725 2.547419 3.844553 4.853451 5.231102 5.658590 8.313829 7.965818 7.853218 0.964792 0.000000 4.385352 7.381346 2.302812 3.983355 3.936207 1.742906 2.255179 3.560117 2.175989 6.556304 6.317355 3.136855 3.239792 3.718491 3.798196 4.513215 4.300510 3.696622 5.092147 3.032011 2.194080 3.009421 3.562309 3.835513 4.398168 7.308171 7.000169 6.954756 0.989273 1.563820 0.000000 2.737619 5.375042 6.502877 4.220741 3.504005 6.341798 5.689706 4.972615 5.935942 4.664781 5.081610 5.951206 5.208134 4.591976 4.768941 4.879618 5.477995 5.544315 5.049984 6.460201 6.777532 6.040474 5.258344 4.284787 5.584602 2.734435 3.233488 3.146490 7.352433 8.298356 6.960515 0.000000 3.104740 4.552950 6.199878 4.008629 3.453191 6.571336 5.889099 4.877657 6.253146 3.864476 4.246647 5.531935 4.832193 4.708180 4.677683 5.063851 5.077474 5.123318 4.521515 6.523919 6.783294 6.240756 5.712806 4.753812 6.165548 1.748216 2.292347 2.244104 7.269607 8.217151 6.980694 0.987941 0.000000 3.242197 5.425043 7.060975 5.039597 4.268387 6.663524 5.931591 5.790254 6.327233 4.820035 5.396968 6.513323 5.855310 4.642565 4.850169 4.738739 5.637006 5.864213 5.183951 7.222549 7.478459 6.748799 5.797163 4.819636 6.067990 3.169509 3.524121 3.787215 7.903339 8.826097 7.434912 0.964948 1.553448 0.000000 4.589320 4.715104 4.736646 2.708562 3.233083 6.917827 6.546437 3.494828 6.665218 3.981103 3.424460 3.949064 3.267589 6.037748 5.644926 6.812719 5.197008 4.636795 4.745448 5.255535 5.479863 5.565110 6.203400 5.584361 6.944521 2.800585 3.083207 1.832167 6.127572 6.995931 6.374572 4.436159 3.730784 5.243766 0.000000 3.864577 5.064448 4.083319 1.741788 2.349814 6.054992 5.752923 2.517295 5.753199 4.217698 3.710945 3.411674 2.586338 5.432457 5.136197 6.263956 4.890933 4.254041 4.601696 4.297317 4.551008 4.581123 5.257147 4.687285 6.015888 3.171391 3.419247 2.286826 5.311547 6.205309 5.526537 4.220973 3.681199 5.077891 0.984918 0.000000 5.268668 5.557026 5.389889 3.239775 3.855120 7.607541 7.313217 3.866372 7.285826 4.879979 4.289331 4.668771 3.975566 6.915797 6.564562 7.706920 6.134099 5.530168 5.699348 5.514736 5.844615 5.891195 6.657742 6.098513 7.350910 3.481948 3.898349 2.510295 6.680930 7.523782 6.996015 5.024825 4.369978 5.876661 0.964789 1.561900 0.000000 5.618298 3.243193 3.817962 3.926159 4.412350 6.818882 6.353071 4.618640 6.964042 2.742678 1.766136 2.873285 2.963138 5.729971 4.957558 6.446751 3.728249 3.191762 3.279608 6.102214 5.856003 6.527023 7.250295 6.711759 8.149983 3.882180 3.368146 3.370859 5.628308 6.309297 5.990208 5.937642 5.133725 6.475621 2.803913 3.088707 3.485208 0.000000 5.249623 3.683364 2.866581 3.501163 4.005037 6.008331 5.604671 4.074596 6.204762 3.065453 2.192525 1.943600 2.205091 5.177169 4.415722 5.951632 3.215802 2.502788 3.014615 5.401178 5.052613 5.844243 6.633149 6.179008 7.563926 4.337107 3.812150 3.820711 4.688006 5.346587 5.079011 6.018970 5.324159 6.571410 3.120573 3.098707 3.836063 0.973310 0.000000 0.981425 5.527716 4.240905 3.177510 2.260287 3.209551 2.512100 3.584866 2.977762 4.653448 4.920970 4.070972 3.532345 1.787339 2.302675 2.421276 3.616847 3.590429 3.795234 4.540426 4.520680 4.006895 3.103780 2.278993 3.710002 4.443264 4.334665 4.512175 4.652135 5.521304 4.042841 3.178021 3.447641 3.471603 4.990915 4.311831 5.772598 5.522379 5.089305 0.000000 5.227467 3.645470 4.014502 3.370235 3.914329 6.830809 6.397536 4.115027 6.837118 3.027879 2.158240 3.084270 2.856348 5.811904 5.158861 6.568250 4.196364 3.620890 3.726660 5.726489 5.634179 6.139015 6.871520 6.304117 7.733476 3.353432 3.071207 2.665168 5.724617 6.484843 6.068664 5.395558 4.593295 6.030250 1.837561 2.229851 2.511525 0.979586 1.536384 5.298345 0.000000 0.984919 5.606908 5.199138 3.144619 2.217751 4.621966 4.040922 3.722970 4.180508 4.741400 5.025638 4.844660 4.095171 3.265226 3.620083 3.739492 4.624185 4.563630 4.498376 4.987863 5.237521 4.476887 3.603995 2.624853 4.036571 3.579960 3.802583 3.686453 5.782369 6.712374 5.310959 1.756837 2.221101 2.292098 4.412141 3.846184 5.083812 5.646723 5.442052 1.578064 5.191183 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:.5927,2.0839,.2492;-4.0763,-1.1286,1.9072;1.1411,-2.3916,-.0981;.2003,.1303,-1.6384;.327,.8423,-.9687;3.3831,-.0049,1.429;2.5469,.1951,1.8992;1.0912,-.0286,-2.019;3.4375,.6836,.7369;-3.2959,-.818,1.4315;-3.1526,-1.4627,.6964;.1819,-2.2016,-.1453;.1387,-1.3661,-.6636;.9255,.6522,2.5858;.2881,-.1075,2.5802;.8679,1.0537,3.4613;-.7136,-1.4755,2.3626;-.3863,-1.7811,1.4855;-1.6357,-1.2029,2.1858;2.8743,-.3369,-2.3031;2.9834,-1.0569,-1.6512;3.1137,.4712,-1.8084;3.1819,1.9132,-.6427;2.2657,2.1603,-.3912;3.68,2.737,-.7051;-3.5325,1.3409,-.3647;-3.5065,.663,.3407;-3.179,.8736,-1.149;2.9666,-2.1866,-.1463;3.6229,-2.8753,.0142;3.1616,-1.4615,.4979;-1.803,3.4025,.1206;-2.4461,2.6644,-.0123;-2.0559,3.8154,.9553;-2.3789,-.2065,-2.394;-1.4138,-.0574,-2.2656;-2.5384,-.1614,-3.3444;-2.6303,-2.4208,-.6923;-1.6916,-2.584,-.4932;.6438,1.6392,1.1226;-2.6049,-1.7191,-1.3754;-.2408,2.6087,.2462; 0.3894689 0.2520195 0.2332802 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= 1.77D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579996081 -1070.74579996 1 1.067092388378e+03 -5.109915103946e+03 1.682747954024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D+01 1.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.73D+00 1.73D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.88D-02 1.47D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.60D-05 5.80D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.03D-08 1.85D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D-10 5.45D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.74D-14 2.73D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.09D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.783 -0.473 157.805 -1.581 0.849 155.142 147.432 -0.861 145.795 -2.194 0.826 144.526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14866S Tue Nov 5 08:17:40 2024 -19.13053 -19.12913 -19.12849 -19.12749 -19.12657 -19.12161 -19.11893 -19.11801 -19.11709 -19.11559 -19.11487 -19.11482 -19.11384 -19.11280 -1.02941 -1.02451 -1.02012 -1.01857 -1.01683 -1.01345 -1.01141 -1.00558 -1.00307 -1.00023 -0.99753 -0.99498 -0.99000 -0.98755 -0.54771 -0.54421 -0.54067 -0.53954 -0.53767 -0.53307 -0.53256 -0.52952 -0.52726 -0.52189 -0.52148 -0.52116 -0.51950 -0.51608 -0.44432 -0.44051 -0.42895 -0.42090 -0.41576 -0.41376 -0.40224 -0.39730 -0.39664 -0.39134 -0.38527 -0.37994 -0.37410 -0.36321 -0.32998 -0.32979 -0.32861 -0.32665 -0.32552 -0.32230 -0.32180 -0.32100 -0.31915 -0.31808 -0.31730 -0.31513 -0.31470 -0.31264 -0.00025 0.02682 0.03782 0.04143 0.05736 0.06091 0.07445 0.08088 0.09360 0.09930 0.10271 0.10760 0.10886 0.11083 0.11874 0.12435 0.13235 0.13275 0.13907 0.14627 0.15220 0.15422 0.15794 0.16031 0.16910 0.17392 0.17754 0.18084 0.18708 0.19278 0.19384 0.19710 0.20326 0.20731 0.21392 0.21553 0.21930 0.22791 0.22866 0.23209 0.23391 0.23866 0.24164 0.24598 0.25097 0.25391 0.25794 0.26372 0.26670 0.26823 0.27121 0.27462 0.27773 0.27836 0.28068 0.28396 0.28692 0.28824 0.29121 0.29345 0.30039 0.30202 0.30654 0.30881 0.31375 0.31688 0.32557 0.34071 0.34738 0.37016 0.37596 0.39090 0.42373 0.43168 0.44107 0.45842 0.46345 0.47079 0.47670 0.48390 0.49135 0.50290 0.50757 0.51959 0.52578 0.53250 0.54074 0.55105 0.55575 0.56282 0.57147 0.57926 0.58271 0.58859 0.59260 0.59387 0.61385 0.61583 0.62306 0.63517 0.63602 0.63926 0.64939 0.65409 0.66646 0.66997 0.67445 0.68247 0.69328 0.70400 0.71449 0.72400 0.94414 0.94740 0.95659 0.96614 0.97161 0.97287 0.97788 0.98846 0.99292 0.99998 1.00990 1.02138 1.02697 1.03545 1.04009 1.04239 1.04546 1.05097 1.05479 1.05836 1.06356 1.07056 1.07444 1.07641 1.07986 1.08989 1.09954 1.10265 1.10444 1.11127 1.11462 1.11762 1.13032 1.13095 1.13478 1.14237 1.15201 1.16125 1.17416 1.19139 1.20586 1.22081 1.24386 1.25497 1.26798 1.27676 1.27959 1.28984 1.29581 1.30040 1.30986 1.32158 1.32627 1.32768 1.33158 1.33863 1.35047 1.36141 1.36271 1.37076 1.37800 1.38807 1.39810 1.40220 1.40511 1.42036 1.42975 1.43403 1.43908 1.45149 1.45737 1.46777 1.47648 1.48005 1.49105 1.51188 1.51927 1.52270 1.54195 1.54562 1.55153 1.56410 1.57620 1.58157 1.58703 1.59402 1.61417 1.62161 1.62671 1.64552 1.65658 1.66144 1.67094 1.67923 1.68628 1.69984 1.72624 1.74126 1.74599 1.75442 1.75932 1.76599 1.77959 1.78618 1.79304 1.80358 1.80934 1.82109 1.83607 1.85526 1.86384 1.88298 2.02965 2.03459 2.04714 2.04968 2.05400 2.06016 2.18553 2.21207 2.22239 2.23867 2.25097 2.28089 2.28205 2.29374 2.32864 2.33347 2.34395 2.35509 2.36154 2.38116 2.38928 2.39427 2.41272 2.42149 2.43128 2.45216 2.47314 2.49284 2.53706 2.55098 2.56281 2.57597 2.58709 2.59729 2.66455 2.67321 2.68320 2.69057 2.69577 2.71513 2.72593 2.73900 2.74121 2.75109 2.76838 2.77706 2.79003 2.80612 2.81042 2.82511 2.83020 2.84826 2.86124 2.87153 2.90906 2.92437 3.06833 3.07242 3.07409 3.08748 3.08932 3.09410 3.09670 3.10354 3.10724 3.11124 3.12170 3.12800 3.12975 3.13374 3.13725 3.14609 3.14756 3.15382 3.15796 3.16383 3.17192 3.17306 3.17683 3.18218 3.18393 3.18746 3.19609 3.20769 3.29812 3.31061 3.31211 3.31778 3.32316 3.32909 3.33513 3.34675 3.35279 3.36161 3.36367 3.37008 3.39473 3.41517 3.68227 3.69552 3.70340 3.70677 3.71644 3.72783 3.72991 3.73863 3.74597 3.75645 3.76186 3.76854 3.77304 3.81789 3.90797 3.91252 3.91626 3.92046 3.92740 3.93175 3.93354 3.94074 3.95251 3.95521 3.96209 3.97591 3.98141 4.03554 4.99325 5.01954 5.02316 5.02522 5.03111 5.03221 5.03858 5.04114 5.05157 5.06258 5.07699 5.08697 5.10935 5.12563 5.37155 5.39808 5.40694 5.43091 5.44551 5.44764 5.45719 5.46683 5.47261 5.48588 5.50214 5.52028 5.54443 5.56362 5.65595 5.65712 5.66862 5.67184 5.67363 5.67760 5.69769 5.70423 5.74265 5.74551 5.76024 5.76949 5.77359 5.78370 49.88269 49.90470 49.91079 49.91397 49.91474 49.92524 49.93023 49.93423 49.94123 49.95006 49.95709 49.96133 49.96770 49.98991 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 -0.871259 0.340819 0.438706 -0.848998 0.428470 -0.731307 0.387391 0.411580 0.358891 -0.755931 0.406026 -0.839432 0.387551 -0.783072 0.427625 0.349521 -0.774978 0.396196 0.380894 -0.737355 0.379654 0.370689 -0.739569 0.375924 0.365349 -0.751795 0.378672 0.371691 -0.774329 0.354294 0.405917 -0.763125 0.428070 0.319386 -0.752593 0.402793 0.353672 -0.718308 0.361543 0.405584 0.375299 0.479843 -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 0.014168 -0.008948 0.014975 -0.009086 -0.013174 -0.005926 0.002112 0.012988 0.001704 -0.001433 -0.014118 -0.015670 0.003872 0.018535 0.00000 4.28753021e-01 1.20672358e+00 1.24905286e+00 1.59783218e+02 -4.72791168e-01 1.57804650e+02 -1.58050761e+00 8.49080956e-01 1.55141850e+02 -13.5733 0.0003 0.0010 0.0011 5.1747 6.7322 28.8965 31.4471 38.4680 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 28.6983 31.3497 38.4035 45.0661 47.6494 50.9220 56.3096 61.9872 63.0154 68.3598 72.0198 74.1620 87.8452 97.1768 134.9559 146.3595 153.0341 161.6246 166.4092 169.4624 174.3490 175.5396 185.0906 191.4150 195.4773 199.2001 202.6232 206.8019 215.8063 226.0343 229.8435 232.6941 237.0965 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/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 CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.3598474021 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) -0.0447921300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.904953 0.000000 4.522326 5.730394 0.000000 2.744684 5.696072 3.101204 0.000000 1.759341 5.616391 3.446557 0.985642 0.000000 3.679907 7.558732 3.613215 4.422390 3.975765 0.000000 3.179504 6.754172 3.557619 4.245619 3.683983 0.979993 0.000000 3.139349 6.582427 3.045648 0.981777 1.563861 4.140253 4.185809 0.000000 3.208095 7.817376 3.927866 4.053138 3.551034 0.977754 1.543645 3.688789 0.000000 4.993985 0.965308 4.950000 4.748322 4.652142 6.728348 5.948398 5.636989 6.933720 0.000000 5.177352 1.559159 4.464296 4.385239 4.493600 6.736309 6.056354 5.238292 6.930960 0.988160 0.000000 4.323150 4.847317 0.978906 2.769019 3.156628 4.189437 3.939152 3.009910 4.438652 4.061487 3.517618 0.000000 3.597420 4.942813 1.541496 1.786948 2.237282 4.093657 3.847662 2.129161 4.128561 4.060285 3.562497 0.984178 0.000000 2.760494 5.352554 4.063820 4.317628 3.609514 2.794608 1.819127 4.657751 3.119221 4.616752 4.967270 4.019412 3.905235 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3.279274 3.789843 2.184705 2.989706 6.999236 6.582269 3.380295 3.027110 5.010731 5.105903 5.921729 5.472952 4.660224 6.006610 0.977418 0.000000 3.631751 8.249905 3.874528 2.938222 2.934056 3.283223 3.760770 2.093933 2.574539 7.296681 7.019979 4.301754 3.679257 4.912152 5.251498 5.757779 5.986196 5.307718 6.427456 0.977295 1.541663 0.000000 2.743859 8.272617 4.795093 3.613900 3.066578 2.830433 3.133102 3.167902 1.865587 7.329651 7.301753 5.116520 4.473846 4.135751 4.779578 4.789182 5.974090 5.559548 6.396813 2.813237 3.142862 1.855440 0.000000 1.793043 7.504739 4.697995 3.153199 2.414454 3.041378 3.031051 2.969941 2.196922 6.566921 6.608119 4.840380 4.127253 3.596254 4.228872 4.245038 5.447838 5.107811 5.759590 3.203405 3.528890 2.362321 0.981716 0.000000 3.296777 9.051369 5.754798 4.446872 3.860371 3.487197 3.811518 4.009589 2.520830 8.115810 8.141617 6.077831 5.420173 4.771094 5.512652 5.300975 6.816117 6.461141 7.220539 3.556942 3.971661 2.583001 0.964739 1.559249 0.000000 4.236292 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6.783294 6.240756 5.712806 4.753812 6.165548 1.748216 2.292347 2.244104 7.269607 8.217151 6.980694 0.987941 0.000000 3.242197 5.425043 7.060975 5.039597 4.268387 6.663524 5.931591 5.790254 6.327233 4.820035 5.396968 6.513323 5.855310 4.642565 4.850169 4.738739 5.637006 5.864213 5.183951 7.222549 7.478459 6.748799 5.797163 4.819636 6.067990 3.169509 3.524121 3.787215 7.903339 8.826097 7.434912 0.964948 1.553448 0.000000 4.589320 4.715104 4.736646 2.708562 3.233083 6.917827 6.546437 3.494828 6.665218 3.981103 3.424460 3.949064 3.267589 6.037748 5.644926 6.812719 5.197008 4.636795 4.745448 5.255535 5.479863 5.565110 6.203400 5.584361 6.944521 2.800585 3.083207 1.832167 6.127572 6.995931 6.374572 4.436159 3.730784 5.243766 0.000000 3.864577 5.064448 4.083319 1.741788 2.349814 6.054992 5.752923 2.517295 5.753199 4.217698 3.710945 3.411674 2.586338 5.432457 5.136197 6.263956 4.890933 4.254041 4.601696 4.297317 4.551008 4.581123 5.257147 4.687285 6.015888 3.171391 3.419247 2.286826 5.311547 6.205309 5.526537 4.220973 3.681199 5.077891 0.984918 0.000000 5.268668 5.557026 5.389889 3.239775 3.855120 7.607541 7.313217 3.866372 7.285826 4.879979 4.289331 4.668771 3.975566 6.915797 6.564562 7.706920 6.134099 5.530168 5.699348 5.514736 5.844615 5.891195 6.657742 6.098513 7.350910 3.481948 3.898349 2.510295 6.680930 7.523782 6.996015 5.024825 4.369978 5.876661 0.964789 1.561900 0.000000 5.618298 3.243193 3.817962 3.926159 4.412350 6.818882 6.353071 4.618640 6.964042 2.742678 1.766136 2.873285 2.963138 5.729971 4.957558 6.446751 3.728249 3.191762 3.279608 6.102214 5.856003 6.527023 7.250295 6.711759 8.149983 3.882180 3.368146 3.370859 5.628308 6.309297 5.990208 5.937642 5.133725 6.475621 2.803913 3.088707 3.485208 0.000000 5.249623 3.683364 2.866581 3.501163 4.005037 6.008331 5.604671 4.074596 6.204762 3.065453 2.192525 1.943600 2.205091 5.177169 4.415722 5.951632 3.215802 2.502788 3.014615 5.401178 5.052613 5.844243 6.633149 6.179008 7.563926 4.337107 3.812150 3.820711 4.688006 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5.237521 4.476887 3.603995 2.624853 4.036571 3.579960 3.802583 3.686453 5.782369 6.712374 5.310959 1.756837 2.221101 2.292098 4.412141 3.846184 5.083812 5.646723 5.442052 1.578064 5.191183 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:.5927,2.0839,.2492;-4.0763,-1.1286,1.9072;1.1411,-2.3916,-.0981;.2003,.1303,-1.6384;.327,.8423,-.9687;3.3831,-.0049,1.429;2.5469,.1951,1.8992;1.0912,-.0286,-2.019;3.4375,.6836,.7369;-3.2959,-.818,1.4315;-3.1526,-1.4627,.6964;.1819,-2.2016,-.1453;.1387,-1.3661,-.6636;.9255,.6522,2.5858;.2881,-.1075,2.5802;.8679,1.0537,3.4613;-.7136,-1.4755,2.3626;-.3863,-1.7811,1.4855;-1.6357,-1.2029,2.1858;2.8743,-.3369,-2.3031;2.9834,-1.0569,-1.6512;3.1137,.4712,-1.8084;3.1819,1.9132,-.6427;2.2657,2.1603,-.3912;3.68,2.737,-.7051;-3.5325,1.3409,-.3647;-3.5065,.663,.3407;-3.179,.8736,-1.149;2.9666,-2.1866,-.1463;3.6229,-2.8753,.0142;3.1616,-1.4615,.4979;-1.803,3.4025,.1206;-2.4461,2.6644,-.0123;-2.0559,3.8154,.9553;-2.3789,-.2065,-2.394;-1.4138,-.0574,-2.2656;-2.5384,-.1614,-3.3444;-2.6303,-2.4208,-.6923;-1.6916,-2.584,-.4932;.6438,1.6392,1.1226;-2.6049,-1.7191,-1.3754;-.2408,2.6087,.2462; 0.3894689 0.2520195 0.2332802 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= 1.77D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579996078 -1070.74579996 1 1.067092415263e+03 -5.109915112279e+03 1.682747935472e+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. PT183.600S Tue Nov 5 08:18:04 2024 -19.13052 -19.12913 -19.12849 -19.12749 -19.12657 -19.12160 -19.11893 -19.11801 -19.11709 -19.11559 -19.11488 -19.11482 -19.11384 -19.11281 -1.02941 -1.02451 -1.02012 -1.01857 -1.01683 -1.01345 -1.01141 -1.00558 -1.00307 -1.00023 -0.99753 -0.99498 -0.99000 -0.98755 -0.54771 -0.54421 -0.54067 -0.53954 -0.53768 -0.53307 -0.53256 -0.52952 -0.52726 -0.52189 -0.52148 -0.52116 -0.51950 -0.51608 -0.44432 -0.44051 -0.42895 -0.42090 -0.41576 -0.41376 -0.40224 -0.39730 -0.39664 -0.39134 -0.38527 -0.37994 -0.37410 -0.36321 -0.32998 -0.32979 -0.32861 -0.32665 -0.32552 -0.32230 -0.32180 -0.32100 -0.31915 -0.31808 -0.31730 -0.31513 -0.31470 -0.31264 -0.00025 0.02682 0.03782 0.04143 0.05736 0.06091 0.07445 0.08088 0.09360 0.09930 0.10271 0.10760 0.10886 0.11083 0.11874 0.12435 0.13235 0.13275 0.13907 0.14627 0.15220 0.15422 0.15794 0.16031 0.16910 0.17392 0.17754 0.18084 0.18708 0.19278 0.19384 0.19710 0.20326 0.20731 0.21392 0.21553 0.21930 0.22791 0.22866 0.23209 0.23391 0.23866 0.24164 0.24598 0.25097 0.25391 0.25794 0.26372 0.26670 0.26823 0.27121 0.27462 0.27773 0.27836 0.28068 0.28396 0.28692 0.28824 0.29121 0.29345 0.30039 0.30202 0.30654 0.30881 0.31375 0.31688 0.32557 0.34071 0.34738 0.37016 0.37596 0.39090 0.42373 0.43168 0.44107 0.45842 0.46345 0.47079 0.47670 0.48390 0.49135 0.50290 0.50757 0.51959 0.52578 0.53250 0.54074 0.55105 0.55575 0.56282 0.57147 0.57926 0.58271 0.58859 0.59260 0.59387 0.61385 0.61583 0.62306 0.63517 0.63602 0.63926 0.64939 0.65409 0.66646 0.66997 0.67445 0.68247 0.69328 0.70400 0.71449 0.72400 0.94414 0.94740 0.95659 0.96614 0.97161 0.97287 0.97788 0.98846 0.99292 0.99998 1.00990 1.02138 1.02697 1.03545 1.04009 1.04239 1.04546 1.05097 1.05479 1.05836 1.06356 1.07056 1.07444 1.07641 1.07986 1.08989 1.09954 1.10265 1.10444 1.11127 1.11462 1.11762 1.13032 1.13095 1.13478 1.14237 1.15201 1.16125 1.17416 1.19139 1.20586 1.22081 1.24386 1.25497 1.26798 1.27676 1.27959 1.28984 1.29581 1.30040 1.30986 1.32158 1.32627 1.32768 1.33158 1.33863 1.35047 1.36141 1.36271 1.37076 1.37800 1.38807 1.39810 1.40220 1.40511 1.42036 1.42975 1.43403 1.43908 1.45149 1.45737 1.46777 1.47648 1.48005 1.49105 1.51188 1.51927 1.52270 1.54195 1.54562 1.55153 1.56410 1.57620 1.58157 1.58703 1.59402 1.61417 1.62161 1.62671 1.64552 1.65658 1.66144 1.67094 1.67923 1.68628 1.69984 1.72624 1.74126 1.74599 1.75442 1.75932 1.76599 1.77959 1.78618 1.79304 1.80358 1.80934 1.82109 1.83607 1.85526 1.86384 1.88298 2.02965 2.03459 2.04714 2.04968 2.05400 2.06016 2.18553 2.21207 2.22239 2.23867 2.25097 2.28089 2.28205 2.29374 2.32864 2.33347 2.34395 2.35509 2.36154 2.38116 2.38928 2.39427 2.41272 2.42149 2.43128 2.45216 2.47314 2.49284 2.53706 2.55098 2.56281 2.57597 2.58709 2.59729 2.66455 2.67321 2.68320 2.69057 2.69577 2.71513 2.72593 2.73900 2.74121 2.75109 2.76838 2.77706 2.79003 2.80612 2.81042 2.82511 2.83020 2.84826 2.86124 2.87153 2.90906 2.92437 3.06833 3.07242 3.07409 3.08748 3.08932 3.09410 3.09670 3.10354 3.10724 3.11124 3.12170 3.12800 3.12975 3.13374 3.13725 3.14609 3.14756 3.15382 3.15796 3.16383 3.17192 3.17306 3.17683 3.18218 3.18393 3.18746 3.19609 3.20769 3.29812 3.31061 3.31211 3.31778 3.32316 3.32909 3.33513 3.34674 3.35279 3.36161 3.36367 3.37008 3.39472 3.41517 3.68227 3.69552 3.70340 3.70677 3.71644 3.72783 3.72991 3.73863 3.74597 3.75645 3.76186 3.76854 3.77304 3.81789 3.90798 3.91252 3.91626 3.92046 3.92740 3.93175 3.93354 3.94074 3.95251 3.95521 3.96209 3.97591 3.98141 4.03554 4.99325 5.01954 5.02316 5.02522 5.03111 5.03221 5.03858 5.04114 5.05157 5.06258 5.07699 5.08697 5.10935 5.12563 5.37155 5.39808 5.40694 5.43091 5.44551 5.44764 5.45719 5.46683 5.47261 5.48588 5.50214 5.52028 5.54443 5.56362 5.65595 5.65712 5.66862 5.67184 5.67363 5.67760 5.69769 5.70423 5.74265 5.74551 5.76024 5.76949 5.77359 5.78370 49.88269 49.90470 49.91079 49.91397 49.91474 49.92524 49.93023 49.93423 49.94123 49.95006 49.95709 49.96133 49.96770 49.98991 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 -0.871260 0.340819 0.438706 -0.848997 0.428470 -0.731309 0.387392 0.411580 0.358892 -0.755932 0.406027 -0.839432 0.387551 -0.783071 0.427624 0.349521 -0.774978 0.396196 0.380895 -0.737355 0.379654 0.370689 -0.739569 0.375923 0.365349 -0.751796 0.378673 0.371691 -0.774331 0.354295 0.405918 -0.763123 0.428069 0.319385 -0.752593 0.402793 0.353672 -0.718309 0.361544 0.405584 0.375300 0.479844 -0.00000 1.0898 3.0672 3.1748 4.5469 -96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150 -1.6591 -2.6745 4.3336 4.4187 -2.4307 8.9150 14.8613 32.6861 14.1783 91.7538 -15.9121 35.5869 -78.0101 40.7923 33.2885 -13.9757 -3360.3853 -1752.5751 -1186.2542 142.2537 -224.6758 -74.0425 86.7103 202.0333 109.3988 -689.2935 -800.9137 -517.6345 -67.9746 -109.5075 27.4903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7458 RMSD=7.900e-09 Dipole=-0.6938075,-1.3336126,0.9696631 Quadrupole=-5.3388641,6.2327793,-0.8939152,1.3357294,-4.8317969,-2.5909488 PG=C01 [X(H28O14)] 0 -1.8849301008 -0.72549817 0.8229207438 0 1.9785425744 -2.7679524414 -3.1482793184 0 2.1185719216 1.3776178796 0.8054601109 0 -0.7305598136 1.4334113653 -0.4179776591 0 -1.1569316299 0.6559204556 0.0123763979 0 0.3219697297 0.0747736792 3.6568004225 0 0.3558338218 -0.7157539202 3.078608897 0 -0.7733071833 2.1535926122 0.2479038246 0 -0.5727702794 0.4400304258 3.5083724422 0 1.4711679609 -2.1762650054 -2.5788093347 0 1.7952738017 -1.2643908228 -2.7785606058 0 1.9810793942 0.9853179265 -0.0807980942 0 1.0184776595 1.112700078 -0.2413551939 0 0.2752386109 -2.0812159721 1.8793422943 0 1.0171043194 -2.0474753341 1.2220860102 0 0.2231786719 -2.993470428 2.1892876472 0 2.268997356 -1.7541198862 0.0956878897 0 2.2154596534 -0.7721977178 0.0424063625 0 2.0054039405 -2.0511881245 -0.7977246146 0 -0.6945049716 3.1839947387 1.7602029712 0 0.2053298255 2.9263938033 2.0417783056 0 -1.280366985 2.564319976 2.2375644023 0 -2.2020357393 1.0807781411 2.8638941997 0 -2.2867737209 0.4296051944 2.1341269611 0 -3.0200437288 1.0291279612 3.37273264 0 -1.1746889984 -1.5047827423 -3.2800590201 0 -0.2897118277 -1.8546389814 -3.0514781597 0 -1.0457241118 -0.5343524865 -3.2885342512 0 1.8032456124 2.0394957837 2.4905128774 0 2.4634793184 2.398038635 3.0957912918 0 1.3514480309 1.3051266352 2.975531117 0 -3.0171557608 -1.9975476349 -1.3205612166 0 -2.3412922733 -1.865031708 -2.0288524339 0 -3.0831693914 -2.9532903497 -1.2051342247 0 -0.540333741 1.2177835578 -3.1112336583 0 -0.6889444176 1.4219079108 -2.1592301738 0 -0.9179412044 1.9519283928 -3.6104955076 0 2.1513456659 0.4611591311 -2.9007326496 0 2.3203575044 0.7064855128 -1.9741349782 0 -1.1573340627 -1.2924690578 1.1580961215 0 1.2493649538 0.803020818 -3.0714640654 0 -2.3250759685 -1.2272722868 0.0986555267 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8849,-.7255,.8229;1.9785,-2.768,-3.1483;2.1186,1.3776,.8055;-.7306,1.4334,-.418;-1.1569,.6559,.0124;.322,.0748,3.6568;.3558,-.7158,3.0786;-.7733,2.1536,.2479;-.5728,.44,3.5084;1.4712,-2.1763,-2.5788;1.7953,-1.2644,-2.7786;1.9811,.9853,-.0808;1.0185,1.1127,-.2414;.2752,-2.0812,1.8793;1.0171,-2.0475,1.2221;.2232,-2.9935,2.1893;2.269,-1.7541,.0957;2.2155,-.7722,.0424;2.0054,-2.0512,-.7977;-.6945,3.184,1.7602;.2053,2.9264,2.0418;-1.2804,2.5643,2.2376;-2.202,1.0808,2.8639;-2.2868,.4296,2.1341;-3.02,1.0291,3.3727;-1.1747,-1.5048,-3.2801;-.2897,-1.8546,-3.0515;-1.0457,-.5344,-3.2885;1.8032,2.0395,2.4905;2.4635,2.398,3.0958;1.3514,1.3051,2.9755;-3.0172,-1.9975,-1.3206;-2.3413,-1.865,-2.0289;-3.0832,-2.9533,-1.2051;-.5403,1.2178,-3.1112;-.6889,1.4219,-2.1592;-.9179,1.9519,-3.6105;2.1513,.4612,-2.9007;2.3204,.7065,-1.9741;-1.1573,-1.2925,1.1581;1.2494,.803,-3.0715;-2.3251,-1.2273,.0987; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/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 CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.3598474021 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) -0.0447921300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.904953 0.000000 4.522326 5.730394 0.000000 2.744684 5.696072 3.101204 0.000000 1.759341 5.616391 3.446557 0.985642 0.000000 3.679907 7.558732 3.613215 4.422390 3.975765 0.000000 3.179504 6.754172 3.557619 4.245619 3.683983 0.979993 0.000000 3.139349 6.582427 3.045648 0.981777 1.563861 4.140253 4.185809 0.000000 3.208095 7.817376 3.927866 4.053138 3.551034 0.977754 1.543645 3.688789 0.000000 4.993985 0.965308 4.950000 4.748322 4.652142 6.728348 5.948398 5.636989 6.933720 0.000000 5.177352 1.559159 4.464296 4.385239 4.493600 6.736309 6.056354 5.238292 6.930960 0.988160 0.000000 4.323150 4.847317 0.978906 2.769019 3.156628 4.189437 3.939152 3.009910 4.438652 4.061487 3.517618 0.000000 3.597420 4.942813 1.541496 1.786948 2.237282 4.093657 3.847662 2.129161 4.128561 4.060285 3.562497 0.984178 0.000000 2.760494 5.352554 4.063820 4.317628 3.609514 2.794608 1.819127 4.657751 3.119221 4.616752 4.967270 4.019412 3.905235 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5927,2.0839,.2492;-4.0763,-1.1286,1.9072;1.1411,-2.3916,-.0981;.2003,.1303,-1.6384;.327,.8423,-.9687;3.3831,-.0049,1.429;2.5469,.1951,1.8992;1.0912,-.0286,-2.019;3.4375,.6836,.7369;-3.2959,-.818,1.4315;-3.1526,-1.4627,.6964;.1819,-2.2016,-.1453;.1387,-1.3661,-.6636;.9255,.6522,2.5858;.2881,-.1075,2.5802;.8679,1.0537,3.4613;-.7136,-1.4755,2.3626;-.3863,-1.7811,1.4855;-1.6357,-1.2029,2.1858;2.8743,-.3369,-2.3031;2.9834,-1.0569,-1.6512;3.1137,.4712,-1.8084;3.1819,1.9132,-.6427;2.2657,2.1603,-.3912;3.68,2.737,-.7051;-3.5325,1.3409,-.3647;-3.5065,.663,.3407;-3.179,.8736,-1.149;2.9666,-2.1866,-.1463;3.6229,-2.8753,.0142;3.1616,-1.4615,.4979;-1.803,3.4025,.1206;-2.4461,2.6644,-.0123;-2.0559,3.8154,.9553;-2.3789,-.2065,-2.394;-1.4138,-.0574,-2.2656;-2.5384,-.1614,-3.3444;-2.6303,-2.4208,-.6923;-1.6916,-2.584,-.4932;.6438,1.6392,1.1226;-2.6049,-1.7191,-1.3754;-.2408,2.6087,.2462; 0.3894689 0.2520195 0.2332802 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= 1.77D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579996078 -1070.74579996 1 1.067092415263e+03 -5.109915112279e+03 1.682747935472e+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. PT10031.600S Tue Nov 5 08:42:01 2024 -19.13052 -19.12913 -19.12849 -19.12749 -19.12657 -19.12160 -19.11893 -19.11801 -19.11709 -19.11559 -19.11488 -19.11482 -19.11384 -19.11281 -1.02941 -1.02451 -1.02012 -1.01857 -1.01683 -1.01345 -1.01141 -1.00558 -1.00307 -1.00023 -0.99753 -0.99498 -0.99000 -0.98755 -0.54771 -0.54421 -0.54067 -0.53954 -0.53768 -0.53307 -0.53256 -0.52952 -0.52726 -0.52189 -0.52148 -0.52116 -0.51950 -0.51608 -0.44432 -0.44051 -0.42895 -0.42090 -0.41576 -0.41376 -0.40224 -0.39730 -0.39664 -0.39134 -0.38527 -0.37994 -0.37410 -0.36321 -0.32998 -0.32979 -0.32861 -0.32665 -0.32552 -0.32230 -0.32180 -0.32100 -0.31915 -0.31808 -0.31730 -0.31513 -0.31470 -0.31264 -0.00025 0.02682 0.03782 0.04143 0.05736 0.06091 0.07445 0.08088 0.09360 0.09930 0.10271 0.10760 0.10886 0.11083 0.11874 0.12435 0.13235 0.13275 0.13907 0.14627 0.15220 0.15422 0.15794 0.16031 0.16910 0.17392 0.17754 0.18084 0.18708 0.19278 0.19384 0.19710 0.20326 0.20731 0.21392 0.21553 0.21930 0.22791 0.22866 0.23209 0.23391 0.23866 0.24164 0.24598 0.25097 0.25391 0.25794 0.26372 0.26670 0.26823 0.27121 0.27462 0.27773 0.27836 0.28068 0.28396 0.28692 0.28824 0.29121 0.29345 0.30039 0.30202 0.30654 0.30881 0.31375 0.31688 0.32557 0.34071 0.34738 0.37016 0.37596 0.39090 0.42373 0.43168 0.44107 0.45842 0.46345 0.47079 0.47670 0.48390 0.49135 0.50290 0.50757 0.51959 0.52578 0.53250 0.54074 0.55105 0.55575 0.56282 0.57147 0.57926 0.58271 0.58859 0.59260 0.59387 0.61385 0.61583 0.62306 0.63517 0.63602 0.63926 0.64939 0.65409 0.66646 0.66997 0.67445 0.68247 0.69328 0.70400 0.71449 0.72400 0.94414 0.94740 0.95659 0.96614 0.97161 0.97287 0.97788 0.98846 0.99292 0.99998 1.00990 1.02138 1.02697 1.03545 1.04009 1.04239 1.04546 1.05097 1.05479 1.05836 1.06356 1.07056 1.07444 1.07641 1.07986 1.08989 1.09954 1.10265 1.10444 1.11127 1.11462 1.11762 1.13032 1.13095 1.13478 1.14237 1.15201 1.16125 1.17416 1.19139 1.20586 1.22081 1.24386 1.25497 1.26798 1.27676 1.27959 1.28984 1.29581 1.30040 1.30986 1.32158 1.32627 1.32768 1.33158 1.33863 1.35047 1.36141 1.36271 1.37076 1.37800 1.38807 1.39810 1.40220 1.40511 1.42036 1.42975 1.43403 1.43908 1.45149 1.45737 1.46777 1.47648 1.48005 1.49105 1.51188 1.51927 1.52270 1.54195 1.54562 1.55153 1.56410 1.57620 1.58157 1.58703 1.59402 1.61417 1.62161 1.62671 1.64552 1.65658 1.66144 1.67094 1.67923 1.68628 1.69984 1.72624 1.74126 1.74599 1.75442 1.75932 1.76599 1.77959 1.78618 1.79304 1.80358 1.80934 1.82109 1.83607 1.85526 1.86384 1.88298 2.02965 2.03459 2.04714 2.04968 2.05400 2.06016 2.18553 2.21207 2.22239 2.23867 2.25097 2.28089 2.28205 2.29374 2.32864 2.33347 2.34395 2.35509 2.36154 2.38116 2.38928 2.39427 2.41272 2.42149 2.43128 2.45216 2.47314 2.49284 2.53706 2.55098 2.56281 2.57597 2.58709 2.59729 2.66455 2.67321 2.68320 2.69057 2.69577 2.71513 2.72593 2.73900 2.74121 2.75109 2.76838 2.77706 2.79003 2.80612 2.81042 2.82511 2.83020 2.84826 2.86124 2.87153 2.90906 2.92437 3.06833 3.07242 3.07409 3.08748 3.08932 3.09410 3.09670 3.10354 3.10724 3.11124 3.12170 3.12800 3.12975 3.13374 3.13725 3.14609 3.14756 3.15382 3.15796 3.16383 3.17192 3.17306 3.17683 3.18218 3.18393 3.18746 3.19609 3.20769 3.29812 3.31061 3.31211 3.31778 3.32316 3.32909 3.33513 3.34674 3.35279 3.36161 3.36367 3.37008 3.39472 3.41517 3.68227 3.69552 3.70340 3.70677 3.71644 3.72783 3.72991 3.73863 3.74597 3.75645 3.76186 3.76854 3.77304 3.81789 3.90798 3.91252 3.91626 3.92046 3.92740 3.93175 3.93354 3.94074 3.95251 3.95521 3.96209 3.97591 3.98141 4.03554 4.99325 5.01954 5.02316 5.02522 5.03111 5.03221 5.03858 5.04114 5.05157 5.06258 5.07699 5.08697 5.10935 5.12563 5.37155 5.39808 5.40694 5.43091 5.44551 5.44764 5.45719 5.46683 5.47261 5.48588 5.50214 5.52028 5.54443 5.56362 5.65595 5.65712 5.66862 5.67184 5.67363 5.67760 5.69769 5.70423 5.74265 5.74551 5.76024 5.76949 5.77359 5.78370 49.88269 49.90470 49.91079 49.91397 49.91474 49.92524 49.93023 49.93423 49.94123 49.95006 49.95709 49.96133 49.96770 49.98991 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 -0.871260 0.340819 0.438706 -0.848997 0.428470 -0.731309 0.387392 0.411580 0.358892 -0.755932 0.406027 -0.839432 0.387551 -0.783071 0.427624 0.349521 -0.774978 0.396196 0.380895 -0.737355 0.379654 0.370689 -0.739569 0.375923 0.365349 -0.751796 0.378673 0.371691 -0.774331 0.354295 0.405918 -0.763123 0.428069 0.319385 -0.752593 0.402793 0.353672 -0.718309 0.361544 0.405584 0.375300 0.479844 -0.00000 1.0898 3.0672 3.1748 4.5469 -96.6185 -97.6338 -90.6257 4.4187 -2.4307 8.9150 -1.6591 -2.6745 4.3336 4.4187 -2.4307 8.9150 14.8613 32.6861 14.1783 91.7538 -15.9121 35.5869 -78.0101 40.7923 33.2885 -13.9757 -3360.3853 -1752.5751 -1186.2542 142.2537 -224.6758 -74.0425 86.7103 202.0333 109.3988 -689.2935 -800.9137 -517.6345 -67.9746 -109.5075 27.4903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7458 RMSD=7.900e-09 Dipole=-0.6938075,-1.3336126,0.9696631 Quadrupole=-5.3388641,6.2327793,-0.8939152,1.3357294,-4.8317969,-2.5909488 PG=C01 [X(H28O14)] 0 -1.8849301008 -0.72549817 0.8229207438 0 1.9785425744 -2.7679524414 -3.1482793184 0 2.1185719216 1.3776178796 0.8054601109 0 -0.7305598136 1.4334113653 -0.4179776591 0 -1.1569316299 0.6559204556 0.0123763979 0 0.3219697297 0.0747736792 3.6568004225 0 0.3558338218 -0.7157539202 3.078608897 0 -0.7733071833 2.1535926122 0.2479038246 0 -0.5727702794 0.4400304258 3.5083724422 0 1.4711679609 -2.1762650054 -2.5788093347 0 1.7952738017 -1.2643908228 -2.7785606058 0 1.9810793942 0.9853179265 -0.0807980942 0 1.0184776595 1.112700078 -0.2413551939 0 0.2752386109 -2.0812159721 1.8793422943 0 1.0171043194 -2.0474753341 1.2220860102 0 0.2231786719 -2.993470428 2.1892876472 0 2.268997356 -1.7541198862 0.0956878897 0 2.2154596534 -0.7721977178 0.0424063625 0 2.0054039405 -2.0511881245 -0.7977246146 0 -0.6945049716 3.1839947387 1.7602029712 0 0.2053298255 2.9263938033 2.0417783056 0 -1.280366985 2.564319976 2.2375644023 0 -2.2020357393 1.0807781411 2.8638941997 0 -2.2867737209 0.4296051944 2.1341269611 0 -3.0200437288 1.0291279612 3.37273264 0 -1.1746889984 -1.5047827423 -3.2800590201 0 -0.2897118277 -1.8546389814 -3.0514781597 0 -1.0457241118 -0.5343524865 -3.2885342512 0 1.8032456124 2.0394957837 2.4905128774 0 2.4634793184 2.398038635 3.0957912918 0 1.3514480309 1.3051266352 2.975531117 0 -3.0171557608 -1.9975476349 -1.3205612166 0 -2.3412922733 -1.865031708 -2.0288524339 0 -3.0831693914 -2.9532903497 -1.2051342247 0 -0.540333741 1.2177835578 -3.1112336583 0 -0.6889444176 1.4219079108 -2.1592301738 0 -0.9179412044 1.9519283928 -3.6104955076 0 2.1513456659 0.4611591311 -2.9007326496 0 2.3203575044 0.7064855128 -1.9741349782 0 -1.1573340627 -1.2924690578 1.1580961215 0 1.2493649538 0.803020818 -3.0714640654 0 -2.3250759685 -1.2272722868 0.0986555267 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8849,-.7255,.8229;1.9785,-2.768,-3.1483;2.1186,1.3776,.8055;-.7306,1.4334,-.418;-1.1569,.6559,.0124;.322,.0748,3.6568;.3558,-.7158,3.0786;-.7733,2.1536,.2479;-.5728,.44,3.5084;1.4712,-2.1763,-2.5788;1.7953,-1.2644,-2.7786;1.9811,.9853,-.0808;1.0185,1.1127,-.2414;.2752,-2.0812,1.8793;1.0171,-2.0475,1.2221;.2232,-2.9935,2.1893;2.269,-1.7541,.0957;2.2155,-.7722,.0424;2.0054,-2.0512,-.7977;-.6945,3.184,1.7602;.2053,2.9264,2.0418;-1.2804,2.5643,2.2376;-2.202,1.0808,2.8639;-2.2868,.4296,2.1341;-3.02,1.0291,3.3727;-1.1747,-1.5048,-3.2801;-.2897,-1.8546,-3.0515;-1.0457,-.5344,-3.2885;1.8032,2.0395,2.4905;2.4635,2.398,3.0958;1.3514,1.3051,2.9755;-3.0172,-1.9975,-1.3206;-2.3413,-1.865,-2.0289;-3.0832,-2.9533,-1.2051;-.5403,1.2178,-3.1112;-.6889,1.4219,-2.1592;-.9179,1.9519,-3.6105;2.1513,.4612,-2.9007;2.3204,.7065,-1.9741;-1.1573,-1.2925,1.1581;1.2494,.803,-3.0715;-2.3251,-1.2273,.0987; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/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 CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1289.3598474021 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) -0.0447921300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.904953 0.000000 4.522326 5.730394 0.000000 2.744684 5.696072 3.101204 0.000000 1.759341 5.616391 3.446557 0.985642 0.000000 3.679907 7.558732 3.613215 4.422390 3.975765 0.000000 3.179504 6.754172 3.557619 4.245619 3.683983 0.979993 0.000000 3.139349 6.582427 3.045648 0.981777 1.563861 4.140253 4.185809 0.000000 3.208095 7.817376 3.927866 4.053138 3.551034 0.977754 1.543645 3.688789 0.000000 4.993985 0.965308 4.950000 4.748322 4.652142 6.728348 5.948398 5.636989 6.933720 0.000000 5.177352 1.559159 4.464296 4.385239 4.493600 6.736309 6.056354 5.238292 6.930960 0.988160 0.000000 4.323150 4.847317 0.978906 2.769019 3.156628 4.189437 3.939152 3.009910 4.438652 4.061487 3.517618 0.000000 3.597420 4.942813 1.541496 1.786948 2.237282 4.093657 3.847662 2.129161 4.128561 4.060285 3.562497 0.984178 0.000000 2.760494 5.352554 4.063820 4.317628 3.609514 2.794608 1.819127 4.657751 3.119221 4.616752 4.967270 4.019412 3.905235 0.000000 3.213839 4.532499 3.621888 4.226193 3.673987 3.303784 2.378537 4.669430 3.733965 3.830087 4.150174 3.438690 3.482581 0.991710 0.000000 3.384491 5.623325 4.961240 5.225393 4.467852 3.402569 2.448772 5.590547 3.763303 4.996003 5.490056 4.906553 4.837475 0.964875 1.568663 0.000000 4.340742 3.411091 3.214683 4.406989 4.189538 4.451662 3.692725 4.954695 4.953418 2.822707 2.953905 2.760175 3.145799 2.695086 1.709405 3.178761 0.000000 4.174276 3.770894 2.283275 3.708867 3.662437 4.167314 3.560888 4.187506 4.610493 3.065313 2.894247 1.777350 2.250806 2.975285 2.110458 3.675913 0.984823 0.000000 4.417991 2.457556 3.786782 4.446587 4.240880 5.215022 4.419324 5.147306 5.603180 1.863683 2.141709 3.120087 3.360619 3.187642 2.248641 3.603674 0.977710 1.544591 0.000000 4.192821 8.164806 3.476770 2.794694 3.108037 3.781211 4.248464 1.831662 3.255803 7.228385 6.825504 3.922017 3.351239 5.355095 5.530593 6.259979 5.994825 5.202901 6.421810 0.000000 4.380767 7.906109 2.754575 3.025770 3.336057 3.279274 3.789843 2.184705 2.989706 6.999236 6.582269 3.380295 3.027110 5.010731 5.105903 5.921729 5.472952 4.660224 6.006610 0.977418 0.000000 3.631751 8.249905 3.874528 2.938222 2.934056 3.283223 3.760770 2.093933 2.574539 7.296681 7.019979 4.301754 3.679257 4.912152 5.251498 5.757779 5.986196 5.307718 6.427456 0.977295 1.541663 0.000000 2.743859 8.272617 4.795093 3.613900 3.066578 2.830433 3.133102 3.167902 1.865587 7.329651 7.301753 5.116520 4.473846 4.135751 4.779578 4.789182 5.974090 5.559548 6.396813 2.813237 3.142862 1.855440 0.000000 1.793043 7.504739 4.697995 3.153199 2.414454 3.041378 3.031051 2.969941 2.196922 6.566921 6.608119 4.840380 4.127253 3.596254 4.228872 4.245038 5.447838 5.107811 5.759590 3.203405 3.528890 2.362321 0.981716 0.000000 3.296777 9.051369 5.754798 4.446872 3.860371 3.487197 3.811518 4.009589 2.520830 8.115810 8.141617 6.077831 5.420173 4.771094 5.512652 5.300975 6.816117 6.461141 7.220539 3.556942 3.971661 2.583001 0.964739 1.559249 0.000000 4.236292 3.399387 5.987092 4.125742 3.938158 7.270145 6.587695 5.098170 7.087130 2.818368 3.021584 5.137582 4.571096 5.390175 5.036644 5.838149 4.828748 4.802975 4.071061 6.900685 7.061284 6.856598 6.744533 5.855937 7.354296 0.000000 4.339429 2.447139 5.578825 4.235675 4.054896 7.006981 6.268314 5.213991 6.955377 1.851366 2.184043 4.695401 4.291067 4.968249 4.473064 5.387543 4.057308 4.125492 3.222669 6.978822 7.003185 6.962942 6.874975 6.008039 7.552570 0.978690 0.000000 4.200579 3.762290 5.516266 3.494498 3.510716 7.104878 6.522100 4.450354 6.882663 3.087771 2.977297 4.664816 4.032246 5.553798 5.185605 6.137093 4.891643 4.667661 4.220700 6.280064 6.477201 6.339921 6.465143 5.645766 7.121438 0.978999 1.539775 0.000000 4.901907 7.412035 1.837639 3.904718 4.100987 2.722965 3.167374 3.417739 3.039700 6.601586 6.219234 2.784700 2.989634 4.437184 4.350892 5.283758 4.510391 3.750835 5.252339 2.842884 1.881830 3.138167 4.135315 4.409877 5.006323 7.397939 7.089317 6.938206 0.000000 5.816450 8.118562 2.530975 4.845510 5.064563 3.209105 3.760076 4.318218 3.636321 7.355952 6.954703 3.509873 3.857029 5.131459 5.036404 5.908389 5.126291 4.408523 5.930002 3.517725 2.547419 3.844553 4.853451 5.231102 5.658590 8.313829 7.965818 7.853218 0.964792 0.000000 4.385352 7.381346 2.302812 3.983355 3.936207 1.742906 2.255179 3.560117 2.175989 6.556304 6.317355 3.136855 3.239792 3.718491 3.798196 4.513215 4.300510 3.696622 5.092147 3.032011 2.194080 3.009421 3.562309 3.835513 4.398168 7.308171 7.000169 6.954756 0.989273 1.563820 0.000000 2.737619 5.375042 6.502877 4.220741 3.504005 6.341798 5.689706 4.972615 5.935942 4.664781 5.081610 5.951206 5.208134 4.591976 4.768941 4.879618 5.477995 5.544315 5.049984 6.460201 6.777532 6.040474 5.258344 4.284787 5.584602 2.734435 3.233488 3.146490 7.352433 8.298356 6.960515 0.000000 3.104740 4.552950 6.199878 4.008629 3.453191 6.571336 5.889099 4.877657 6.253146 3.864476 4.246647 5.531935 4.832193 4.708180 4.677683 5.063851 5.077474 5.123318 4.521515 6.523919 6.783294 6.240756 5.712806 4.753812 6.165548 1.748216 2.292347 2.244104 7.269607 8.217151 6.980694 0.987941 0.000000 3.242197 5.425043 7.060975 5.039597 4.268387 6.663524 5.931591 5.790254 6.327233 4.820035 5.396968 6.513323 5.855310 4.642565 4.850169 4.738739 5.637006 5.864213 5.183951 7.222549 7.478459 6.748799 5.797163 4.819636 6.067990 3.169509 3.524121 3.787215 7.903339 8.826097 7.434912 0.964948 1.553448 0.000000 4.589320 4.715104 4.736646 2.708562 3.233083 6.917827 6.546437 3.494828 6.665218 3.981103 3.424460 3.949064 3.267589 6.037748 5.644926 6.812719 5.197008 4.636795 4.745448 5.255535 5.479863 5.565110 6.203400 5.584361 6.944521 2.800585 3.083207 1.832167 6.127572 6.995931 6.374572 4.436159 3.730784 5.243766 0.000000 3.864577 5.064448 4.083319 1.741788 2.349814 6.054992 5.752923 2.517295 5.753199 4.217698 3.710945 3.411674 2.586338 5.432457 5.136197 6.263956 4.890933 4.254041 4.601696 4.297317 4.551008 4.581123 5.257147 4.687285 6.015888 3.171391 3.419247 2.286826 5.311547 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5.237521 4.476887 3.603995 2.624853 4.036571 3.579960 3.802583 3.686453 5.782369 6.712374 5.310959 1.756837 2.221101 2.292098 4.412141 3.846184 5.083812 5.646723 5.442052 1.578064 5.191183 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:.5927,2.0839,.2492;-4.0763,-1.1286,1.9072;1.1411,-2.3916,-.0981;.2003,.1303,-1.6384;.327,.8423,-.9687;3.3831,-.0049,1.429;2.5469,.1951,1.8992;1.0912,-.0286,-2.019;3.4375,.6836,.7369;-3.2959,-.818,1.4315;-3.1526,-1.4627,.6964;.1819,-2.2016,-.1453;.1387,-1.3661,-.6636;.9255,.6522,2.5858;.2881,-.1075,2.5802;.8679,1.0537,3.4613;-.7136,-1.4755,2.3626;-.3863,-1.7811,1.4855;-1.6357,-1.2029,2.1858;2.8743,-.3369,-2.3031;2.9834,-1.0569,-1.6512;3.1137,.4712,-1.8084;3.1819,1.9132,-.6427;2.2657,2.1603,-.3912;3.68,2.737,-.7051;-3.5325,1.3409,-.3647;-3.5065,.663,.3407;-3.179,.8736,-1.149;2.9666,-2.1866,-.1463;3.6229,-2.8753,.0142;3.1616,-1.4615,.4979;-1.803,3.4025,.1206;-2.4461,2.6644,-.0123;-2.0559,3.8154,.9553;-2.3789,-.2065,-2.394;-1.4138,-.0574,-2.2656;-2.5384,-.1614,-3.3444;-2.6303,-2.4208,-.6923;-1.6916,-2.584,-.4932;.6438,1.6392,1.1226;-2.6049,-1.7191,-1.3754;-.2408,2.6087,.2462; 0.3894689 0.2520195 0.2332802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.84D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75686293608 -1070.78245551242 -0.025592576339 -1070.78255497462 -0.000099462203 -1070.78257192723 -0.000016952608 -1070.78258101296 -0.000009085727 -1070.78258109393 -0.000000080968 -1070.78258110758 -0.000000013658 -1070.78258110817 -0.000000000590 -1070.78258111 8 1.066995906632e+03 -5.110209521654e+03 1.683102072330e+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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1.93290 1.95250 1.96169 1.98692 1.99162 2.01220 2.04340 2.06070 2.07267 2.09656 2.10898 2.12716 2.14255 2.15504 2.16501 2.19966 2.20448 2.22434 2.23117 2.24098 2.26067 2.26371 2.26865 2.28943 2.29448 2.30887 2.33933 2.36611 2.37497 2.38100 2.39062 2.44237 2.69458 2.71979 2.73340 2.73584 2.73967 2.75136 2.75309 2.76499 2.78149 2.78654 2.79061 2.81069 2.81358 2.83509 2.84520 2.85765 2.87651 2.88809 2.89398 2.91765 2.94608 2.96286 2.98521 2.99889 3.01570 3.05392 3.06674 3.11003 3.12973 3.14376 3.15327 3.16477 3.17498 3.18412 3.18905 3.19524 3.21518 3.22054 3.22479 3.23184 3.24412 3.25098 3.26502 3.27573 3.28880 3.29550 3.31173 3.31383 3.31876 3.33712 3.34169 3.34584 3.35145 3.36275 3.36718 3.37771 3.38629 3.39227 3.39765 3.40370 3.41031 3.41600 3.42519 3.42849 3.43622 3.44807 3.44954 3.45631 3.46228 3.46753 3.47344 3.47988 3.48338 3.48792 3.49507 3.50280 3.50402 3.51760 3.51812 3.52313 3.53101 3.53234 3.53834 3.54382 3.55304 3.56094 3.57497 3.57905 3.58863 3.59567 3.60620 3.61222 3.62436 3.62847 3.64797 3.65782 3.68930 3.70396 3.80770 3.81695 3.82557 3.82892 3.83911 3.86775 3.93027 3.95122 3.96332 3.97497 3.97633 4.00947 4.01489 4.02278 4.03892 4.04979 4.05535 4.06066 4.06678 4.07969 4.11990 4.12336 4.13486 4.14829 4.14991 4.15453 4.16075 4.17517 4.17769 4.18100 4.19566 4.20262 4.21379 4.22121 4.22666 4.24278 4.24662 4.26216 4.27217 4.28906 4.30105 4.32748 4.33202 4.34624 4.34767 4.35186 4.36530 4.37559 4.37917 4.39329 4.40976 4.41609 4.42051 4.44119 4.45119 4.45866 4.64332 4.64563 4.65186 4.65576 4.65941 4.66488 4.71529 4.72772 4.75056 4.75918 4.78133 4.78483 4.79331 4.81402 4.84685 4.85107 4.85669 4.86357 4.87533 4.88340 4.88896 4.90219 4.90464 4.92049 4.93019 4.94692 4.96044 4.96727 5.03584 5.05498 5.06150 5.06518 5.06797 5.07611 5.09219 5.09582 5.15324 5.15859 5.16880 5.18318 5.18759 5.19672 5.19896 5.20528 5.21388 5.21508 5.22151 5.23926 5.24229 5.25082 5.26401 5.26672 5.27114 5.27986 5.28300 5.28617 5.29303 5.29978 5.30848 5.31350 5.31858 5.32095 5.32883 5.33639 5.34282 5.35695 5.36318 5.37018 5.37589 5.38404 5.39456 5.39770 5.40366 5.41442 5.41896 5.42407 5.43055 5.43317 5.43653 5.43919 5.44452 5.45122 5.45442 5.46352 5.46739 5.47638 5.47837 5.47887 5.49207 5.50096 5.51062 5.52454 5.52946 5.54063 5.54756 5.55866 5.56791 5.57647 5.58157 5.58251 5.58788 5.59166 5.59308 5.59462 5.59711 5.59993 5.60853 5.61273 5.61696 5.63453 5.63778 5.65145 5.65562 5.66886 5.67327 5.67968 5.70604 5.70841 5.72027 5.72743 5.73908 5.75100 5.75753 5.77460 5.78362 5.80272 5.80453 5.82595 5.84230 5.86148 5.87455 5.87838 5.90883 5.91696 5.93266 5.94638 5.95266 5.99566 5.99666 6.02698 6.93874 6.95391 6.96243 6.96297 6.97387 6.98749 6.98834 6.99518 7.00633 7.01026 7.01693 7.02090 7.02764 7.02881 7.03317 7.04023 7.04754 7.06097 7.07245 7.08409 7.08628 7.09993 7.11403 7.12863 7.14940 7.16128 7.16769 7.20385 14.36323 14.36618 14.37065 14.37455 14.38000 14.38231 14.38803 14.38945 14.39328 14.39808 14.40006 14.40168 14.40307 14.40758 14.40874 14.41292 14.42115 14.42192 14.42664 14.42979 14.43360 14.43922 14.44516 14.44782 14.45378 14.45533 14.46267 14.46355 14.47084 14.47539 14.48149 14.48448 14.48947 14.49468 14.49700 14.50423 14.52276 14.52413 14.52701 14.53243 14.56635 14.60176 14.66636 14.67068 14.67165 14.67695 14.67892 14.68014 14.68395 14.69354 14.69669 14.70890 14.71339 14.71725 14.71925 14.73114 15.05408 15.05637 15.06133 15.06445 15.06681 15.06892 15.08211 15.08443 15.08523 15.08753 15.08967 15.09121 15.09607 15.13186 50.01372 50.02304 50.02765 50.03863 50.04130 50.05007 50.05554 50.06660 50.07258 50.08210 50.09164 50.09860 50.11934 50.15913 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 -0.907985 0.297706 0.415368 -0.905439 0.475891 -0.825764 0.428423 0.427717 0.391668 -0.797655 0.493212 -0.902481 0.493791 -0.799952 0.503857 0.306154 -0.923027 0.480970 0.428873 -0.813022 0.395245 0.390686 -0.706588 0.399610 0.321700 -0.846749 0.429060 0.406282 -0.757654 0.316833 0.462023 -0.828758 0.514201 0.297781 -0.747932 0.452902 0.316883 -0.772029 0.349899 0.437525 0.404203 0.496573 -0.00000 1.0275 2.9700 3.0549 4.3828 -95.3265 -96.4574 -89.4987 4.2430 -2.4392 8.5410 -1.5656 -2.6965 4.2621 4.2430 -2.4392 8.5410 13.6115 31.7406 13.8946 89.2436 -15.8907 34.2474 -75.9195 39.4967 32.0446 -13.5990 -3328.5505 -1732.7443 -1172.5428 140.3654 -218.3316 -73.1366 83.1510 195.1494 106.5783 -682.9394 -789.5952 -515.2139 -67.0817 -106.8627 26.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7825811 RMSD=5.891e-09 Dipole=-0.6739204,-1.2890414,0.9260216 Quadrupole=-5.1860483,6.0721474,-0.8860991,1.2028889,-4.6426669,-2.4482487 PG=C01 [X(H28O14)] 0 -1.8849301008 -0.72549817 0.8229207438 0 1.9785425744 -2.7679524414 -3.1482793184 0 2.1185719216 1.3776178796 0.8054601109 0 -0.7305598136 1.4334113653 -0.4179776591 0 -1.1569316299 0.6559204556 0.0123763979 0 0.3219697297 0.0747736792 3.6568004225 0 0.3558338218 -0.7157539202 3.078608897 0 -0.7733071833 2.1535926122 0.2479038246 0 -0.5727702794 0.4400304258 3.5083724422 0 1.4711679609 -2.1762650054 -2.5788093347 0 1.7952738017 -1.2643908228 -2.7785606058 0 1.9810793942 0.9853179265 -0.0807980942 0 1.0184776595 1.112700078 -0.2413551939 0 0.2752386109 -2.0812159721 1.8793422943 0 1.0171043194 -2.0474753341 1.2220860102 0 0.2231786719 -2.993470428 2.1892876472 0 2.268997356 -1.7541198862 0.0956878897 0 2.2154596534 -0.7721977178 0.0424063625 0 2.0054039405 -2.0511881245 -0.7977246146 0 -0.6945049716 3.1839947387 1.7602029712 0 0.2053298255 2.9263938033 2.0417783056 0 -1.280366985 2.564319976 2.2375644023 0 -2.2020357393 1.0807781411 2.8638941997 0 -2.2867737209 0.4296051944 2.1341269611 0 -3.0200437288 1.0291279612 3.37273264 0 -1.1746889984 -1.5047827423 -3.2800590201 0 -0.2897118277 -1.8546389814 -3.0514781597 0 -1.0457241118 -0.5343524865 -3.2885342512 0 1.8032456124 2.0394957837 2.4905128774 0 2.4634793184 2.398038635 3.0957912918 0 1.3514480309 1.3051266352 2.975531117 0 -3.0171557608 -1.9975476349 -1.3205612166 0 -2.3412922733 -1.865031708 -2.0288524339 0 -3.0831693914 -2.9532903497 -1.2051342247 0 -0.540333741 1.2177835578 -3.1112336583 0 -0.6889444176 1.4219079108 -2.1592301738 0 -0.9179412044 1.9519283928 -3.6104955076 0 2.1513456659 0.4611591311 -2.9007326496 0 2.3203575044 0.7064855128 -1.9741349782 0 -1.1573340627 -1.2924690578 1.1580961215 0 1.2493649538 0.803020818 -3.0714640654 0 -2.3250759685 -1.2272722868 0.0986555267