Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF64 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:.4247,-1.5152,-1.1233;2.2396,-1.9196,1.1929;2.1976,-1.0121,-1.8744;-2.295,-2.0051,-1.1022;-2.6575,-2.8726,-1.3089;1.0733,.4679,2.8067;1.2612,.4113,3.7485;-2.3212,-1.9334,-.1143;1.8974,.818,2.3852;1.297,-2.014,1.4257;1.1116,-1.2108,1.9453;3.0894,-.6368,-1.9308;2.9556,.3078,-1.7234;3.3383,1.2511,1.5827;3.6644,.3661,1.3386;3.0534,1.6272,.728;-3.8327,.2867,-1.6029;-3.3443,-.5476,-1.4694;-3.9138,.6737,-.7077;3.872,-1.338,.5786;3.6661,-1.1339,-.3635;4.6742,-1.8689,.5674;-3.9847,1.4649,.9312;-4.0289,2.3969,.6963;-3.0715,1.3376,1.244;-1.9043,1.7934,-2.7079;-2.647,1.2549,-2.3368;-1.6485,1.3334,-3.5135;-1.3009,.919,1.5;-.5379,.869,2.1088;-.8897,1.0336,.6108;-2.2525,-1.6287,1.5419;-1.8836,-.7147,1.546;-3.1683,-1.5174,1.8165;2.4891,1.9306,-.9818;2.6099,2.7559,-1.4611;1.517,1.7548,-.9742;-.0587,1.1408,-.8796;.1145,.1786,-1.0167;-.5025,-1.8103,-1.2237;-.6989,1.4051,-1.5863;.6699,-1.7224,-.1928; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520746/Gau-226669.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520746/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/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 CONF64 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 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 25 26 26 26 29 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 29 27 28 41 30 31 33 38 33 34 36 37 38 39 41 1.9902 1.7252 0.9782 0.9843 0.9755 1.8385 0.9691 0.9626 0.9908 1.8331 1.8072 0.962 0.9896 1.8872 1.8011 1.6854 1.7052 0.9744 1.7601 0.9764 1.7425 1.8442 0.9742 0.9764 1.8774 1.8259 0.9759 0.9787 1.6976 1.8212 0.9857 0.962 0.9622 0.9736 1.8373 0.9895 0.9623 1.6916 0.9774 0.9864 1.7351 1.7098 0.9856 0.9625 0.962 0.9879 1.6936 0.9873 0.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 39 39 40 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 24 27 27 28 25 25 25 30 30 31 6 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 25 28 41 41 30 31 33 31 33 33 29 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 86.2908 151.8805 100.8379 97.5913 101.1296 105.6439 159.9793 105.6282 117.2605 117.1426 97.2998 94.9012 117.9378 105.9713 112.9913 124.552 95.9328 120.0743 92.2539 103.3745 96.2527 106.6177 103.6607 98.1512 97.4904 99.7901 105.2613 103.195 164.3658 104.7359 101.3692 103.172 93.0765 101.5037 124.7349 100.1258 126.7154 106.0929 101.7102 101.2941 104.3638 104.6734 99.2825 104.8312 148.2905 104.4568 83.9516 104.0069 101.3881 105.864 162.0079 100.7793 105.2178 104.3459 98.7542 121.5208 95.4721 124.7684 105.5089 106.2639 121.575 98.3467 108.9552 100.5067 117.7211 105.9424 164.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 1 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 1 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 42 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 42 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 10 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 10 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 8 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 8 -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 -2 174.2033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0083 175.2123 187.0181 170.6468 171.6532 173.8636 178.6176 174.6636 169.1445 175.9819 174.7698 180.2929 169.0679 175.6662 176.1096 186.581 194.0205 174.2995 184.1221 170.6048 169.8112 190.3467 182.1707 176.6346 187.5677 174.9424 182.4114 180.8505 182.9263 183.1395 180.9666 183.5018 181.8663 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 11 11 11 42 42 42 1 1 5 8 18 7 9 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 27 27 18 18 19 19 19 19 19 24 24 24 27 27 27 28 28 28 25 31 33 25 25 30 30 31 31 25 25 25 30 30 30 33 33 33 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 12 12 40 40 40 30 30 30 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 30 30 30 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 15 21 22 15 21 22 13 21 1 1 1 29 29 29 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 24 25 28 41 28 41 30 31 33 30 31 33 31 37 39 31 37 39 6 6 6 8 34 8 34 8 34 37 39 41 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 63.8857 163.0676 -36.7484 -7.3543 97.8494 -94.7488 10.455 163.1886 -91.6076 -142.0885 -18.3673 105.6917 65.7803 -170.4985 -46.4395 -41.6189 82.1023 -153.8387 -133.7397 -37.3713 66.4885 119.5762 -134.7639 7.8426 113.5025 -90.6566 15.0032 -178.7879 -71.1483 -57.0774 50.5622 61.2404 168.88 -90.4293 171.2603 18.1016 -80.2088 138.4799 40.1695 95.2994 -158.731 -19.5416 86.428 -113.3363 -7.3667 -6.3464 -106.5417 134.2563 100.5159 0.3206 -118.8814 -57.3255 42.4819 -155.6655 -45.3124 55.6302 -152.5813 65.7145 -32.4679 -8.5579 -102.5228 123.776 95.8679 1.9029 -131.7982 98.8707 -119.6338 -7.034 0.4137 141.9092 -105.4909 65.4522 -42.8972 -99.5637 122.8044 -2.7258 1.8937 -135.7383 98.7315 -57.335 44.9325 163.9097 151.7716 44.7127 46.6607 -60.3982 59.9986 -47.3381 167.6893 60.3526 -168.3736 36.3398 -68.4104 88.3317 -66.9549 -171.7051 -37.0213 179.1658 66.5577 -144.6032 71.5839 -41.0242 166.2159 -40.4962 69.2367 83.2786 -25.0082 -128.4358 123.2774 -19.8389 -128.1257 142.6312 -110.7094 -0.6425 -23.9953 82.6641 -167.269 -129.107 -22.4475 87.6194 119.3686 15.4415 -97.5729 20.4569 -83.4702 163.5155 -116.0908 139.9821 26.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1291.6277843168 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= 1.08D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00200 0.00264 0.00277 0.00285 0.00350 0.00408 0.00468 0.00495 0.00564 0.00574 0.00622 0.00741 0.00785 0.00878 0.00982 0.01031 0.01118 0.01277 0.01374 0.01497 0.01625 0.01815 0.02034 0.02060 0.02122 0.02388 0.02560 0.02805 0.02842 0.03175 0.03307 0.03402 0.03494 0.03603 0.03761 0.03846 0.03952 0.04080 0.04209 0.04256 0.04366 0.04416 0.04486 0.04578 0.04671 0.04778 0.04929 0.05007 0.05127 0.05177 0.05212 0.05384 0.05443 0.05565 0.05691 0.05852 0.05883 0.05903 0.06064 0.06173 0.06227 0.06317 0.06401 0.06479 0.06549 0.06624 0.06700 0.06747 0.06847 0.06962 0.07049 0.07185 0.07277 0.07382 0.07504 0.07581 0.07673 0.07842 0.07875 0.08081 0.08184 0.08447 0.08849 0.09131 0.09674 0.10205 0.10337 0.10620 0.11826 0.12797 0.13946 0.36627 0.38326 0.39285 0.42926 0.43494 0.44665 0.46192 0.46380 0.47289 0.47735 0.48085 0.48511 0.48759 0.49447 0.49790 0.50149 0.50444 0.51337 0.51579 0.51828 0.53415 0.54915 0.54953 0.54995 0.55030 0.55038 0.55044 0.62501 -1.19406821e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.55470 3.35742 1.85117 1.86090 1.84882 3.47696 1.84346 1.82418 1.86946 3.49553 3.44923 1.82295 1.86950 3.55277 3.37971 3.27648 3.29337 1.84622 3.38846 1.84845 3.34309 3.52419 1.84778 1.85054 3.51183 3.45175 1.84880 1.85442 3.30292 3.44907 1.86547 1.82303 1.82375 1.85068 3.40792 1.86788 1.82384 3.33942 1.85198 1.86145 3.34261 3.32534 1.86366 1.82441 1.82327 1.86589 3.28205 1.86176 1.86119 1.45135 2.64060 1.77264 1.71337 1.80059 1.84943 2.87138 1.85058 2.06335 2.07187 1.64320 1.63927 2.04577 1.85858 2.12885 2.20853 1.64540 2.03404 1.49843 1.81280 1.69194 1.92224 1.81522 1.72739 1.74179 1.76863 1.89924 1.81179 2.91133 1.83442 1.79890 1.81069 1.55209 1.76746 2.23135 1.71145 2.23956 1.86040 1.90291 1.77456 1.83471 1.83857 1.72213 1.92321 2.51622 1.84563 1.42241 1.83220 1.83022 1.91535 2.92330 1.76714 1.88641 1.82613 1.62117 2.15706 1.64557 2.20940 1.88488 1.85956 2.07241 1.64742 1.90741 1.77635 2.11715 1.85491 2.90945 3.09323 3.02148 3.01665 3.24483 2.96277 3.02814 3.03897 3.12098 3.02522 2.90924 3.07733 3.07144 3.15560 2.88584 2.99831 3.09493 3.29567 3.36646 2.98950 3.21175 2.93347 3.00070 3.26912 3.16938 3.09402 3.34099 3.11367 3.23072 3.11624 3.18606 3.19418 3.17314 3.23138 3.14403 1.35651 3.00618 -0.42546 -0.17726 1.67953 -1.64878 0.20801 2.81273 -1.61366 -2.40566 -0.32267 1.94915 1.23868 -2.96151 -0.68969 -0.64746 1.43554 -2.57583 -2.34367 -0.76137 1.09365 2.14742 -2.26968 0.21668 2.08277 -1.45625 0.40984 3.10069 -1.29078 -1.06430 0.82742 0.98154 2.87326 -1.57013 2.97673 0.34993 -1.38639 2.38446 0.64814 1.79987 -2.60238 -0.36194 1.51900 -1.84450 0.03644 -0.20310 -1.90758 2.26377 1.72959 0.02511 -2.08673 -1.16726 0.62221 -2.72691 -0.79517 0.89269 -2.76477 1.07655 -0.54158 -0.17078 -1.72650 2.21143 1.66203 0.10631 -2.23895 1.67938 -2.16607 -0.20588 -0.06369 2.37405 -1.94894 1.20242 -0.76689 -1.76577 2.15040 -0.11826 0.06231 -2.30472 1.70981 -0.98716 0.77962 2.85051 2.76427 0.84049 0.89075 -1.03303 1.15802 -0.81844 3.05355 1.07709 -2.94883 0.67110 -1.21055 1.38082 -1.28243 3.11910 -0.67553 3.11561 1.06250 -2.58936 1.20178 -0.85132 2.88734 -0.80828 1.21007 1.54075 -0.40825 -2.23225 2.10193 -0.26525 -2.21425 2.47668 -1.97170 -0.07703 -0.36056 1.47424 -2.91427 -2.29611 -0.46130 1.43337 1.94892 0.22815 -1.79401 0.33758 -1.38319 2.87784 -2.13140 2.43102 0.40887 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 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0.00000 -0.00000 -0.00000 0.00000 -0.00044 -0.00026 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00009 -0.00049 0.00000 -0.00001 0.00006 0.00027 -0.00009 0.00001 -0.00001 0.00011 0.00004 -0.00012 -0.00039 -0.00001 0.00003 0.00020 -0.00026 0.00001 -0.00002 -0.00050 0.00020 0.00001 -0.00000 -0.00000 0.00001 -0.00016 0.00005 -0.00000 -0.00035 -0.00001 0.00000 -0.00006 -0.00011 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00003 0.00010 0.00011 -0.00051 -0.00007 -0.00005 0.00008 -0.00007 0.00004 -0.00004 -0.00030 0.00001 0.00018 -0.00001 0.00055 -0.00051 0.00012 0.00022 -0.00008 0.00000 0.00025 0.00008 -0.00013 0.00011 0.00006 -0.00002 -0.00003 -0.00007 -0.00007 -0.00004 -0.00003 0.00022 -0.00003 -0.00015 0.00011 0.00032 -0.00023 0.00003 -0.00017 0.00009 -0.00000 0.00001 -0.00009 -0.00007 -0.00007 -0.00002 -0.00004 -0.00001 0.00010 0.00019 -0.00016 0.00008 0.00011 -0.00000 0.00003 0.00002 -0.00011 0.00003 0.00013 -0.00011 -0.00025 0.00033 0.00015 -0.00015 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0.00006 0.00028 0.00008 0.00013 0.00009 0.00013 -0.00010 -0.00001 -0.00008 0.00001 -0.00022 0.00014 -0.00006 -0.00004 0.00031 0.00011 -0.00035 -0.00009 0.00006 -0.00030 -0.00004 0.00011 -0.00027 -0.00057 -0.00033 0.00004 -0.00004 -0.00003 -0.00011 0.00010 0.00002 0.00025 0.00012 0.00022 0.00024 0.00011 0.00021 0.00017 0.00004 0.00014 0.00029 -0.00004 -0.00002 0.00024 -0.00009 -0.00007 0.00029 -0.00004 -0.00002 0.00023 0.00023 -0.00001 0.00001 -0.00000 0.00017 -0.00001 0.00000 0.00000 0.00006 0.00016 0.00000 0.00001 0.00013 -0.00018 0.00008 0.00006 0.00000 0.00003 -0.00001 0.00006 0.00013 -0.00000 -0.00002 0.00015 0.00030 -0.00000 0.00000 0.00015 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00022 -0.00000 0.00001 0.00017 0.00002 -0.00001 0.00005 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00001 -0.00001 -0.00018 0.00005 -0.00003 0.00010 -0.00017 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00004 -0.00007 -0.00010 -0.00002 0.00017 -0.00000 -0.00003 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-0.00010 -0.00009 0.00015 0.00017 0.00013 0.00014 -0.00005 -0.00004 -0.00005 0.00013 0.00003 -0.00008 0.00010 0.00001 -0.00003 -0.00010 0.00016 0.00015 0.00009 0.00006 0.00019 0.00022 0.00008 0.00000 0.00001 0.00010 0.00002 0.00003 -0.00002 -0.00011 -0.00011 -0.00006 -0.00014 -0.00015 0.00003 0.00004 0.00007 0.00014 0.00003 0.00002 0.00009 -0.00002 -0.00007 0.00000 -0.00018 -0.00009 -0.00009 -0.00007 -0.00007 -0.00005 -0.00010 -0.00007 -0.00011 0.00014 0.00012 0.00013 0.00015 0.00012 0.00014 0.00021 0.00012 0.00019 0.00020 0.00011 0.00017 0.00001 -0.00002 -0.00003 0.00007 0.00001 0.00006 0.00001 0.00002 -0.00004 -0.00021 -0.00029 -0.00028 -0.00010 -0.00018 -0.00017 -0.00015 -0.00023 -0.00022 -0.00004 0.00006 0.00016 -0.00007 0.00003 0.00013 -0.00009 0.00002 0.00011 -0.00021 -0.00003 0.00003 -0.00001 -0.00001 0.00018 0.00001 0.00001 0.00003 -0.00004 -0.00033 0.00001 -0.00000 0.00019 0.00009 -0.00001 0.00008 -0.00001 0.00014 0.00004 -0.00007 -0.00026 -0.00001 0.00001 0.00035 0.00004 0.00001 -0.00002 -0.00036 0.00026 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00005 0.00000 -0.00018 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00008 0.00002 0.00003 -0.00015 0.00015 0.00008 -0.00041 -0.00023 -0.00003 0.00009 -0.00005 0.00006 -0.00006 -0.00034 -0.00004 0.00021 -0.00001 0.00058 -0.00058 0.00002 0.00019 0.00009 0.00000 0.00021 0.00007 -0.00011 0.00016 -0.00002 -0.00006 -0.00004 -0.00005 -0.00008 -0.00003 -0.00006 0.00016 0.00005 -0.00008 0.00011 0.00014 -0.00021 0.00001 -0.00015 0.00005 0.00001 0.00001 -0.00008 -0.00004 -0.00009 -0.00001 -0.00000 -0.00001 0.00010 0.00018 -0.00014 0.00012 0.00013 0.00002 0.00006 -0.00002 -0.00015 -0.00002 0.00021 -0.00009 -0.00024 0.00029 0.00024 -0.00024 -0.00000 -0.00000 0.00029 0.00005 0.00021 -0.00004 -0.00002 -0.00025 -0.00010 -0.00027 0.00010 0.00015 -0.00012 0.00012 -0.00013 -0.00034 0.00030 0.00007 0.00000 0.00014 0.00023 0.00041 -0.00025 -0.00014 0.00011 0.00002 -0.00009 -0.00027 0.00018 -0.00001 -0.00008 -0.00033 0.00022 -0.00028 0.00003 0.00020 -0.00016 0.00171 0.00058 0.00198 -0.00030 -0.00020 -0.00013 -0.00004 0.00037 0.00046 0.00022 0.00002 -0.00015 0.00011 -0.00009 -0.00026 0.00029 0.00009 -0.00008 0.00054 -0.00050 -0.00090 -0.00039 -0.00030 -0.00016 -0.00007 0.00003 0.00012 -0.00014 0.00003 -0.00022 -0.00005 -0.00001 0.00015 -0.00015 -0.00037 -0.00001 -0.00023 0.00018 -0.00003 0.00072 0.00064 0.00002 -0.00006 -0.00012 -0.00020 -0.00003 -0.00018 -0.00014 0.00006 -0.00010 -0.00006 -0.00165 -0.00165 0.00099 0.00090 0.00053 -0.00013 0.00051 0.00045 0.00019 0.00014 0.00036 0.00010 0.00005 0.00027 0.00031 0.00042 0.00010 0.00017 0.00029 -0.00004 -0.00019 -0.00011 -0.00002 -0.00007 -0.00017 -0.00014 -0.00018 -0.00028 0.00014 0.00007 0.00010 -0.00000 0.00004 0.00002 0.00007 -0.00016 -0.00011 -0.00014 -0.00010 -0.00008 0.00026 0.00007 0.00010 0.00044 0.00025 -0.00014 0.00003 0.00025 -0.00010 0.00007 0.00028 -0.00026 -0.00059 -0.00036 0.00011 -0.00003 0.00004 -0.00010 0.00012 -0.00002 0.00004 -0.00016 -0.00006 0.00014 -0.00007 0.00004 0.00001 -0.00019 -0.00008 0.00025 0.00002 0.00013 0.00017 -0.00006 0.00006 0.00020 -0.00002 0.00009 3.55449 3.35739 1.85120 1.86089 1.84881 3.47714 1.84346 1.82419 1.86949 3.49549 3.44890 1.82296 1.86950 3.55296 3.37980 3.27647 3.29345 1.84621 3.38860 1.84848 3.34303 3.52393 1.84777 1.85055 3.51217 3.45179 1.84881 1.85440 3.30256 3.44933 1.86548 1.82303 1.82375 1.85068 3.40797 1.86793 1.82385 3.33925 1.85199 1.86144 3.34260 3.32533 1.86365 1.82442 1.82328 1.86593 3.28197 1.86178 1.86121 1.45120 2.64076 1.77272 1.71296 1.80036 1.84941 2.87147 1.85053 2.06341 2.07181 1.64286 1.63923 2.04598 1.85858 2.12944 2.20794 1.64542 2.03423 1.49851 1.81280 1.69216 1.92231 1.81511 1.72755 1.74177 1.76857 1.89920 1.81174 2.91125 1.83439 1.79883 1.81086 1.55214 1.76738 2.23146 1.71160 2.23935 1.86041 1.90275 1.77461 1.83472 1.83858 1.72205 1.92317 2.51613 1.84562 1.42240 1.83219 1.83032 1.91552 2.92316 1.76726 1.88654 1.82614 1.62124 2.15704 1.64542 2.20938 1.88509 1.85947 2.07217 1.64771 1.90765 1.77612 2.11715 1.85490 2.90974 3.09328 3.02169 3.01660 3.24481 2.96252 3.02803 3.03870 3.12108 3.02538 2.90913 3.07746 3.07130 3.15526 2.88614 2.99839 3.09493 3.29582 3.36669 2.98991 3.21150 2.93333 3.00081 3.26914 3.16929 3.09374 3.34117 3.11366 3.23064 3.11591 3.18628 3.19390 3.17318 3.23158 3.14387 1.35822 3.00676 -0.42348 -0.17756 1.67933 -1.64891 0.20798 2.81310 -1.61320 -2.40544 -0.32265 1.94900 1.23879 -2.96160 -0.68995 -0.64717 1.43563 -2.57591 -2.34313 -0.76188 1.09275 2.14702 -2.26998 0.21652 2.08270 -1.45622 0.40996 3.10055 -1.29075 -1.06452 0.82737 0.98152 2.87341 -1.57029 2.97636 0.34992 -1.38662 2.38464 0.64811 1.80059 -2.60174 -0.36192 1.51893 -1.84462 0.03624 -0.20313 -1.90776 2.26362 1.72965 0.02501 -2.08678 -1.16891 0.62055 -2.72591 -0.79427 0.89322 -2.76490 1.07706 -0.54113 -0.17059 -1.72636 2.21179 1.66213 0.10636 -2.23868 1.67969 -2.16565 -0.20578 -0.06352 2.37433 -1.94898 1.20223 -0.76700 -1.76579 2.15033 -0.11843 0.06217 -2.30490 1.70953 -0.98702 0.77969 2.85061 2.76427 0.84053 0.89077 -1.03297 1.15786 -0.81856 3.05340 1.07699 -2.94891 0.67135 -1.21048 1.38093 -1.28199 3.11936 -0.67567 3.11564 1.06275 -2.58946 1.20185 -0.85104 2.88708 -0.80887 1.20971 1.54086 -0.40828 -2.23221 2.10183 -0.26512 -2.21427 2.47672 -1.97186 -0.07709 -0.36042 1.47418 -2.91423 -2.29609 -0.46149 1.43329 1.94916 0.22817 -1.79387 0.33774 -1.38325 2.87789 -2.13119 2.43100 0.40896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000845 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.612662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 25 26 26 26 29 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 29 27 28 41 30 31 33 38 33 34 36 37 38 39 41 1.8811 1.7767 0.9796 0.9847 0.9784 1.8399 0.9755 0.9653 0.9893 1.8498 1.8253 0.9647 0.9893 1.88 1.7885 1.7338 1.7428 0.977 1.7931 0.9782 1.7691 1.8649 0.9778 0.9793 1.8584 1.8266 0.9783 0.9813 1.7478 1.8252 0.9872 0.9647 0.9651 0.9793 1.8034 0.9884 0.9651 1.7671 0.98 0.985 1.7688 1.7597 0.9862 0.9654 0.9648 0.9874 1.7368 0.9852 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 39 39 40 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 24 27 27 28 25 25 25 30 30 31 6 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 25 28 41 41 30 31 33 31 33 33 29 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 83.156 151.2954 101.565 98.1691 103.1663 105.9648 164.518 106.0304 118.2211 118.7094 94.1483 93.9231 117.214 106.4889 121.9744 126.5393 94.2743 116.5417 85.8535 103.8656 96.9411 110.1361 104.0046 98.9723 99.7973 101.3349 108.8184 103.8077 166.8068 105.1047 103.0692 103.7451 88.9283 101.2683 127.8468 98.0591 128.3175 106.5932 109.0286 101.6748 105.1213 105.3422 98.6708 110.1917 144.169 105.7467 81.4979 104.9775 104.8641 109.7413 167.493 101.2497 108.0834 104.6294 92.8863 123.5907 94.2842 126.589 107.9956 106.5448 118.7401 94.3904 109.2866 101.7776 121.3036 106.2783 166.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 1 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 42 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 10 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 8 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 -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 -2 177.2289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1178 172.8412 185.9151 169.7541 173.4994 174.1202 178.819 173.3325 166.6873 176.3183 175.9803 180.8028 165.3466 171.7907 177.3262 188.828 192.8842 171.2856 184.0197 168.0755 171.9275 187.3065 181.5922 177.274 191.4244 178.4001 185.1065 178.5476 182.5479 183.0129 181.8077 185.1446 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 11 11 11 42 42 42 1 1 5 8 18 7 9 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 27 27 18 18 19 19 19 19 19 24 24 24 27 27 27 28 28 28 25 31 33 25 25 30 30 31 31 25 25 25 30 30 30 33 33 33 13 13 13 16 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 12 12 40 40 40 30 30 30 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 30 30 30 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 15 21 22 15 21 22 13 21 1 1 1 29 29 29 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 24 25 28 41 28 41 30 31 33 30 31 33 31 37 39 31 37 39 6 6 6 8 34 8 34 8 34 37 39 41 37 39 41 37 39 41 31 39 41 31 39 41 31 39 77.7225 172.2416 -24.3768 -10.1564 96.2299 -94.468 11.9183 161.1577 -92.456 -137.8344 -18.4875 111.6782 70.971 -169.6821 -39.5164 -37.0967 82.2502 -147.5841 -134.2823 -43.6235 62.6613 123.0378 -130.0431 12.4149 119.3339 -83.4371 23.482 177.6562 -73.9561 -60.9798 47.4078 56.2378 164.6254 -89.962 170.5542 20.0495 -79.4343 136.6197 37.136 103.1247 -149.1054 -20.7378 87.0321 -105.682 2.088 -11.6368 -109.2964 129.7043 99.0982 1.4386 -119.5607 -66.8789 35.6498 -156.2403 -45.56 51.1474 -158.4099 61.6818 -31.0305 -9.785 -98.9212 126.7057 95.2271 6.0909 -128.2821 96.2213 -124.1067 -11.7958 -3.6491 136.0228 -111.6662 68.8934 -43.9393 -101.1709 123.2087 -6.7758 3.5699 -132.0506 97.965 -56.5603 44.6691 163.3222 158.3811 48.1567 51.0361 -59.1884 66.3494 -46.8932 174.9555 61.7128 -168.9557 38.4512 -69.3596 79.1154 -73.4777 178.7115 -38.7051 178.5114 60.877 -148.3593 68.8572 -48.7772 165.4325 -46.3112 69.3318 88.2785 -23.3913 -127.8985 120.4317 -15.1975 -126.8672 141.9034 -112.9701 -4.4133 -20.6586 84.468 -166.9753 -131.5572 -26.4307 82.1261 111.6647 13.072 -102.789 19.3417 -79.2509 164.8881 -122.12 139.2873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0455943903 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 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0.4329256 0.2316118 0.2152884 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= 488 488 488 488 488 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= 1.40D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -4.07061706e-01 3.60335054e-02 -8.18818085e-02 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 0.002600385 -0.000054536 -0.002384011 0.003051245 0.000396569 -0.000700440 -0.004222901 -0.001666223 0.000391175 0.000335192 0.001415009 -0.001818646 -0.001098968 -0.002413953 -0.001145041 -0.002271462 -0.001152638 -0.000893538 0.000323485 -0.000043089 0.002905052 0.000235663 -0.000336057 0.000716402 0.000792070 0.000563702 0.000067269 -0.001703414 -0.002400609 -0.000286811 -0.000929851 0.002783113 0.002105577 0.002178886 -0.001081746 -0.001178033 -0.000084735 0.003164526 0.000768708 0.000675940 0.001519336 0.002202570 0.001062994 -0.003256594 -0.000753050 -0.000584815 0.001212347 -0.003047082 -0.002047508 0.000885497 -0.001713016 0.001311111 -0.003107444 0.000408442 -0.000648640 0.000733816 0.002208544 -0.001080712 0.000957055 0.002504299 0.000147638 0.000004846 -0.001676127 0.002383266 -0.001617463 0.000308152 -0.002437142 -0.002005209 -0.000568988 -0.000983221 0.003433912 -0.000328398 0.004056278 -0.001036322 0.001395331 -0.000215943 0.002815805 -0.000301956 -0.001154847 -0.000580724 0.000222734 0.000845691 -0.000672778 -0.003236416 -0.002563750 0.000398400 0.001256233 0.001645643 -0.000307483 0.000819897 0.000752521 0.000529202 -0.001305255 0.001147206 -0.002071982 0.000362434 0.000830922 0.002418152 0.000146240 -0.003083775 -0.000196185 0.001397171 0.002661493 -0.001165202 0.001344993 0.000601170 0.002498670 -0.001439434 -0.002248021 -0.000005478 -0.000390311 0.000418968 0.001030578 0.000140993 0.000340124 -0.000500811 -0.000512564 -0.001661140 -0.000364938 0.000053525 0.000359472 -0.000090807 0.000892245 0.000263485 -0.000632264 0.001061133 0.004222901 0.001602638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74303602121 -1070.74303658482 -0.000000563618 -1070.74303657992 0.000000004907 -1070.74303659401 -0.000000014096 -1070.74303659415 -0.000000000134 -1070.74303659 5 1.067084141424e+03 -5.097956251959e+03 1.676865060191e+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) PT22190.600S Tue Nov 5 07:40:38 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 -0.864536 0.396429 0.350792 -0.783871 0.340478 -0.787962 0.345110 0.468604 0.421086 -0.754421 0.375018 -0.682775 0.368096 -0.709543 0.355855 0.370874 -0.764984 0.371249 0.397399 -0.766526 0.386519 0.352471 -0.700341 0.308190 0.395339 -0.771683 0.430445 0.315754 -0.831919 0.411279 0.405057 -0.748293 0.421956 0.320310 -0.776225 0.350567 0.414769 -0.961632 0.477773 0.416187 0.527996 0.409113 -0.00000 -19.12851 -19.12813 -19.12778 -19.12715 -19.12458 -19.12387 -19.12144 -19.11787 -19.11785 -19.11688 -19.11684 -19.11544 -19.11414 -19.11302 -1.02929 -1.02418 -1.01959 -1.01909 -1.01521 -1.01338 -1.01099 -1.00926 -1.00266 -1.00129 -0.99818 -0.99312 -0.99170 -0.98850 -0.54512 -0.54379 -0.54237 -0.53982 -0.53735 -0.53496 -0.53156 -0.52978 -0.52713 -0.52327 -0.52276 -0.52253 -0.51783 -0.51717 -0.44419 -0.43755 -0.42714 -0.42045 -0.41748 -0.40726 -0.40408 -0.39922 -0.39599 -0.38983 -0.38642 -0.38064 -0.37587 -0.36292 -0.33011 -0.32893 -0.32746 -0.32673 -0.32463 -0.32275 -0.32209 -0.32091 -0.31972 -0.31876 -0.31797 -0.31766 -0.31477 -0.31387 -0.00015 0.02379 0.03769 0.04327 0.05616 0.05753 0.07257 0.07704 0.08999 0.09444 0.10378 0.10834 0.10983 0.11268 0.11749 0.12921 0.13433 0.13774 0.14043 0.14239 0.14701 0.15399 0.15630 0.16241 0.16555 0.16942 0.17574 0.18028 0.18550 0.19009 0.19154 0.19858 0.20175 0.20650 0.20915 0.21292 0.21460 0.22216 0.22421 0.22779 0.23129 0.23555 0.23977 0.24727 0.24979 0.25283 0.25928 0.26200 0.26714 0.26914 0.27123 0.27372 0.27801 0.27917 0.28009 0.28367 0.28686 0.28990 0.29073 0.29646 0.30123 0.30321 0.30633 0.31234 0.31495 0.33027 0.34329 0.35374 0.36073 0.36781 0.37778 0.38561 0.40454 0.41777 0.42706 0.45166 0.45447 0.46340 0.47959 0.48162 0.49793 0.50309 0.51045 0.51339 0.52454 0.53027 0.53885 0.55260 0.55652 0.56535 0.57248 0.57775 0.58482 0.58859 0.59075 0.59555 0.60395 0.61371 0.61638 0.62468 0.63047 0.64153 0.64336 0.65614 0.66391 0.66721 0.67519 0.68299 0.70181 0.70510 0.70922 0.74916 0.93311 0.94733 0.95430 0.95805 0.96532 0.97461 0.98018 0.98397 0.99776 1.00484 1.00922 1.01604 1.02338 1.02593 1.03459 1.03826 1.04784 1.05010 1.05693 1.05873 1.06582 1.07540 1.07736 1.08167 1.08884 1.09740 1.09991 1.10471 1.10598 1.11816 1.12045 1.12114 1.12794 1.13448 1.13895 1.14809 1.15751 1.16693 1.17739 1.18886 1.20673 1.22605 1.23879 1.25455 1.26808 1.27874 1.28403 1.29055 1.29500 1.30207 1.31262 1.31596 1.32090 1.32664 1.33941 1.34380 1.35434 1.35884 1.36309 1.36589 1.38587 1.38953 1.39462 1.40322 1.40816 1.42129 1.43352 1.44200 1.45419 1.45490 1.46818 1.46856 1.47347 1.48572 1.49612 1.50082 1.51040 1.52286 1.53026 1.54863 1.55420 1.55769 1.57605 1.58828 1.59945 1.60745 1.61490 1.62169 1.63570 1.64451 1.65288 1.66785 1.66996 1.67275 1.69773 1.70075 1.71390 1.72081 1.73289 1.74656 1.74894 1.76345 1.77241 1.78260 1.78951 1.79253 1.82100 1.82905 1.83637 1.84221 1.88026 1.88337 2.02359 2.03453 2.03677 2.05048 2.05657 2.06097 2.06568 2.17931 2.21347 2.22428 2.25299 2.26400 2.28606 2.30688 2.32132 2.33973 2.34673 2.36261 2.37035 2.38186 2.39015 2.39489 2.42192 2.42979 2.44265 2.46541 2.48582 2.50067 2.53056 2.54633 2.55499 2.58653 2.59628 2.61266 2.63300 2.67695 2.67960 2.69916 2.71654 2.72377 2.72969 2.74194 2.75862 2.76114 2.77311 2.78342 2.78747 2.79623 2.80952 2.81700 2.83277 2.84841 2.87109 2.88096 2.90460 2.93098 3.06141 3.07042 3.07555 3.08014 3.08974 3.09234 3.10000 3.10375 3.10637 3.10985 3.11325 3.11399 3.12136 3.12801 3.13360 3.13851 3.14320 3.15294 3.15915 3.16480 3.16693 3.17105 3.17777 3.18185 3.19405 3.19756 3.20895 3.22255 3.29484 3.30509 3.31253 3.31916 3.32290 3.32587 3.32874 3.33627 3.33949 3.34546 3.36303 3.36704 3.38379 3.40140 3.69093 3.69449 3.70147 3.71687 3.72513 3.73073 3.73238 3.74204 3.74465 3.74916 3.75486 3.78241 3.78447 3.79101 3.91179 3.91484 3.91864 3.92007 3.92680 3.93107 3.93800 3.94298 3.94420 3.95575 3.96888 3.98473 3.99191 4.00648 5.00731 5.01270 5.01880 5.02157 5.02372 5.03084 5.03608 5.03738 5.04769 5.05429 5.08397 5.09572 5.12347 5.18823 5.37400 5.38589 5.40952 5.41849 5.43045 5.44290 5.45009 5.45872 5.47418 5.48535 5.49917 5.51517 5.53494 5.55713 5.64815 5.65637 5.66832 5.67121 5.67570 5.68167 5.70321 5.70709 5.72190 5.75011 5.75188 5.76572 5.77812 5.79030 49.87582 49.89067 49.90286 49.90914 49.91966 49.92611 49.93077 49.93344 49.94102 49.94628 49.96021 49.96686 49.97580 49.99287 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 -0.840402 0.397317 0.363363 -0.770142 0.343017 -0.786276 0.355884 0.447087 0.414774 -0.754773 0.368318 -0.703797 0.367961 -0.728350 0.364279 0.378270 -0.763057 0.371370 0.399786 -0.766584 0.381190 0.360605 -0.721505 0.318592 0.393924 -0.763144 0.415644 0.320487 -0.838423 0.431487 0.400544 -0.730166 0.405202 0.320064 -0.769251 0.360420 0.400639 -0.891207 0.425081 0.425813 0.500045 0.395913 -0.00000 -4.15991124e-01 1.29996550e-01 -3.14398543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0573 0.3304 -0.7991 1.3659 -102.6288 -91.3027 -88.7186 -1.4281 5.0716 1.8141 -8.4121 2.9140 5.4981 -1.4281 5.0716 1.8141 -122.6373 21.8234 8.9924 -7.7505 -45.4946 52.5181 48.0509 -5.4415 -48.2802 18.9258 -4137.3551 -1386.2186 -1045.3673 -48.2192 -292.7033 72.8889 69.9766 46.4125 -15.3942 -922.6467 -699.9324 -469.7305 -79.9498 212.9087 -27.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7430366 8.77E-9 1.067E-5 -5.6258287,2.4463363,3.1794924,4.1026981,-1.0936518,2.3500977 C01 [X(H28O14)] 0.4317745 0.3137431 0.0626915 -0.000003730 -0.000050508 -0.000026186 -0.000002389 -0.000005743 -0.000001216 -0.000011062 0.000042063 0.000001131 -0.000000686 -0.000006969 -0.000014038 0.000001426 -0.000005818 -0.000004422 -0.000003533 -0.000015629 -0.000014375 -0.000009116 0.000001151 0.000006821 0.000000077 0.000005579 0.000006330 0.000005704 -0.000009963 -0.000002039 0.000005424 -0.000010500 -0.000005179 0.000012374 -0.000003204 -0.000006953 0.000002537 -0.000023308 -0.000011656 -0.000003519 0.000010476 -0.000005702 0.000006445 0.000003326 -0.000013061 -0.000000535 0.000008966 -0.000001430 0.000006013 0.000001229 0.000013058 -0.000008350 0.000009661 0.000005517 0.000001347 -0.000000704 0.000005267 -0.000000533 -0.000007115 0.000006762 0.000005469 -0.000018100 -0.000000471 0.000005522 0.000020702 -0.000008377 0.000007022 -0.000003474 -0.000013216 0.000002779 -0.000003521 0.000012982 -0.000002933 0.000002140 0.000010035 -0.000010014 -0.000002010 0.000004356 0.000004958 0.000005781 0.000008606 -0.000012266 -0.000003819 0.000007623 -0.000006761 0.000005919 -0.000001690 -0.000000975 -0.000011028 0.000006358 0.000016067 0.000015361 0.000016436 0.000006707 -0.000001041 0.000005091 0.000004212 -0.000003401 -0.000012772 0.000005598 0.000001906 0.000008389 -0.000001923 -0.000006030 0.000007261 0.000002442 0.000003019 0.000005901 0.000002024 0.000007096 -0.000003025 -0.000024143 -0.000009684 -0.000006024 -0.000014183 0.000011887 0.000013125 0.000021443 0.000012001 -0.000001765 -0.000008413 0.000014868 0.000002333 -0.000001268 0.000002025 -0.000007573 0.000000742 0.000016412 0.000007787 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:.4336,-1.5055,-1.0928;2.2189,-1.8593,1.2907;2.1203,-1.0027,-1.7565;-2.2935,-2.0732,-1.2036;-2.6396,-2.9381,-1.4566;1.0915,.5392,2.9134;1.2462,.6326,3.8609;-2.3538,-2.0327,-.217;1.9134,.8547,2.4622;1.269,-1.928,1.5145;1.1001,-1.1379,2.0638;3.0352,-.6769,-1.8491;2.9649,.2815,-1.6664;3.3496,1.1982,1.5366;3.6553,.2964,1.3144;3.0857,1.5752,.6722;-3.8656,.2477,-1.5495;-3.3682,-.5905,-1.4644;-3.8992,.6184,-.6416;3.8865,-1.4226,.6474;3.684,-1.232,-.2998;4.6844,-1.9648,.6548;-3.8951,1.3662,1.0234;-4.0577,2.3141,.943;-2.9512,1.2891,1.2729;-2.0476,1.8887,-2.7615;-2.7395,1.2926,-2.3833;-1.8814,1.5545,-3.6515;-1.2091,.8514,1.433;-.451,.8219,2.0535;-.8084,1.0215,.5494;-2.3127,-1.6718,1.4783;-1.8934,-.7792,1.4749;-3.2185,-1.5146,1.7733;2.5557,1.9849,-1.0271;2.7502,2.7973,-1.51;1.5789,1.8519,-1.0825;-.0332,1.2088,-1.0192;.1302,.2445,-1.1382;-.4875,-1.81,-1.2291;-.7105,1.4588,-1.689;.6367,-1.6734,-.144; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF64 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:.4336,-1.5055,-1.0928;2.2189,-1.8593,1.2907;2.1203,-1.0027,-1.7565;-2.2935,-2.0732,-1.2036;-2.6396,-2.9381,-1.4566;1.0915,.5392,2.9134;1.2462,.6326,3.8609;-2.3538,-2.0327,-.217;1.9134,.8547,2.4622;1.269,-1.928,1.5145;1.1001,-1.1379,2.0638;3.0352,-.6769,-1.8491;2.9649,.2815,-1.6664;3.3496,1.1982,1.5366;3.6553,.2964,1.3144;3.0857,1.5752,.6722;-3.8656,.2477,-1.5495;-3.3682,-.5905,-1.4644;-3.8992,.6184,-.6416;3.8865,-1.4226,.6474;3.684,-1.232,-.2998;4.6844,-1.9648,.6548;-3.8951,1.3662,1.0234;-4.0577,2.3141,.943;-2.9512,1.2891,1.2729;-2.0476,1.8887,-2.7615;-2.7395,1.2926,-2.3833;-1.8814,1.5545,-3.6515;-1.2091,.8514,1.433;-.451,.8219,2.0535;-.8084,1.0215,.5494;-2.3127,-1.6718,1.4783;-1.8934,-.7792,1.4749;-3.2185,-1.5146,1.7733;2.5557,1.9849,-1.0271;2.7502,2.7973,-1.51;1.5789,1.8519,-1.0825;-.0332,1.2088,-1.0192;.1302,.2445,-1.1382;-.4875,-1.81,-1.2291;-.7105,1.4588,-1.689;.6367,-1.6734,-.144; Optimization 14H2O CONF64 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/CONF64/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 25 26 26 26 29 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 29 27 28 41 30 31 33 38 33 34 36 37 38 39 41 1.8811 1.7767 0.9796 0.9847 0.9784 1.8399 0.9755 0.9653 0.9893 1.8498 1.8253 0.9647 0.9893 1.88 1.7885 1.7338 1.7428 0.977 1.7931 0.9782 1.7691 1.8649 0.9778 0.9793 1.8584 1.8266 0.9783 0.9813 1.7478 1.8252 0.9872 0.9647 0.9651 0.9793 1.8034 0.9884 0.9651 1.7671 0.98 0.985 1.7688 1.7597 0.9862 0.9654 0.9648 0.9874 1.7368 0.9852 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 39 39 40 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 24 27 27 28 25 25 25 30 30 31 6 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 25 28 41 41 30 31 33 31 33 33 29 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 83.156 151.2954 101.565 98.1691 103.1663 105.9648 164.518 106.0304 118.2211 118.7094 94.1483 93.9231 117.214 106.4889 121.9744 126.5393 94.2743 116.5417 85.8535 103.8656 96.9411 110.1361 104.0046 98.9723 99.7973 101.3349 108.8184 103.8077 166.8068 105.1047 103.0692 103.7451 88.9283 101.2683 127.8468 98.0591 128.3175 106.5932 109.0286 101.6748 105.1213 105.3422 98.6708 110.1917 144.169 105.7467 81.4979 104.9775 104.8641 109.7413 167.493 101.2497 108.0834 104.6294 92.8863 123.5907 94.2842 126.589 107.9956 106.5448 118.7401 94.3904 109.2866 101.7776 121.3036 106.2783 166.6991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 1 10 4 6 6 12 14 4 17 12 23 17 29 29 35 1 26 1 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 42 2 8 9 11 13 16 18 19 21 25 27 31 33 37 39 41 42 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 10 20 32 14 10 35 35 17 23 20 29 26 38 32 38 38 38 10 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 8 7 1 1 8 4 8 16 1 5 4 1 2 1 2 6 4 8 -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 -2 177.2289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1178 172.8412 185.9151 169.7541 173.4994 174.1202 178.819 173.3325 166.6873 176.3183 175.9803 180.8028 165.3466 171.7907 177.3262 188.828 192.8842 171.2856 184.0197 168.0755 171.9275 187.3065 181.5922 177.274 191.4244 178.4001 185.1065 178.5476 182.5479 183.0129 181.8077 185.1446 180.1398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 11 11 11 42 42 42 1 1 5 8 18 7 9 11 3 3 3 13 13 13 3 3 3 21 21 21 9 16 9 9 9 15 15 15 14 14 14 18 18 27 27 18 18 19 19 19 19 19 24 24 24 27 27 27 28 28 28 25 31 33 25 25 30 30 31 31 25 25 25 30 30 30 33 33 33 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 12 12 40 40 40 30 30 30 20 20 20 20 20 20 35 35 35 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 30 30 30 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 42 2 42 2 42 15 16 15 16 15 16 15 21 22 15 21 22 13 21 1 1 1 29 29 29 2 15 22 2 15 22 16 36 37 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 24 25 28 41 28 41 30 31 33 30 31 33 31 37 39 31 37 39 6 6 6 8 34 8 34 8 34 37 39 41 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 77.7225 172.2416 -24.3768 -10.1564 96.2299 -94.468 11.9183 161.1577 -92.456 -137.8344 -18.4875 111.6782 70.971 -169.6821 -39.5164 -37.0967 82.2502 -147.5841 -134.2823 -43.6235 62.6613 123.0378 -130.0431 12.4149 119.3339 -83.4371 23.482 177.6562 -73.9561 -60.9798 47.4078 56.2378 164.6254 -89.962 170.5542 20.0495 -79.4343 136.6197 37.136 103.1247 -149.1054 -20.7378 87.0321 -105.682 2.088 -11.6368 -109.2964 129.7043 99.0982 1.4386 -119.5607 -66.8789 35.6498 -156.2403 -45.56 51.1474 -158.4099 61.6818 -31.0305 -9.785 -98.9212 126.7057 95.2271 6.0909 -128.2821 96.2213 -124.1067 -11.7958 -3.6491 136.0228 -111.6662 68.8934 -43.9393 -101.1709 123.2087 -6.7758 3.5699 -132.0506 97.965 -56.5603 44.6691 163.3222 158.3811 48.1567 51.0361 -59.1884 66.3494 -46.8932 174.9555 61.7128 -168.9557 38.4512 -69.3596 79.1154 -73.4777 178.7115 -38.7051 178.5114 60.877 -148.3593 68.8572 -48.7772 165.4325 -46.3112 69.3318 88.2785 -23.3913 -127.8985 120.4317 -15.1975 -126.8672 141.9034 -112.9701 -4.4133 -20.6586 84.468 -166.9753 -131.5572 -26.4307 82.1261 111.6647 13.072 -102.789 19.3417 -79.2509 164.8881 -122.12 139.2873 23.4263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00021 0.00023 0.00024 0.00061 0.00064 0.00076 0.00092 0.00097 0.00115 0.00124 0.00154 0.00161 0.00199 0.00208 0.00224 0.00244 0.00275 0.00311 0.00338 0.00354 0.00362 0.00391 0.00428 0.00438 0.00484 0.00493 0.00514 0.00528 0.00554 0.00561 0.00591 0.00604 0.00652 0.00672 0.00713 0.00747 0.00770 0.00804 0.00818 0.00833 0.00922 0.00938 0.00958 0.00978 0.01011 0.01023 0.01035 0.01054 0.01099 0.01118 0.01142 0.01163 0.01188 0.01231 0.01239 0.01285 0.01300 0.01331 0.01358 0.01372 0.01402 0.01441 0.01493 0.01505 0.01574 0.01630 0.01645 0.01679 0.01696 0.01730 0.01756 0.01838 0.01854 0.01899 0.01961 0.02103 0.02181 0.03182 0.03487 0.03569 0.03931 0.04158 0.04398 0.04511 0.04784 0.04853 0.04943 0.05198 0.05303 0.05448 0.06428 0.30682 0.32442 0.32936 0.36990 0.38567 0.39302 0.40856 0.41123 0.42444 0.42821 0.43370 0.43708 0.44090 0.44497 0.45032 0.45321 0.45660 0.46452 0.47029 0.47240 0.47368 0.52593 0.52631 0.52633 0.52682 0.52817 0.52820 0.52828 Angle between quadratic step and forces= 74.52 degrees. 1 2 3 0.00281521 0.00001079 0.00000000 0.00000982 0.00000569 0.00000569 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.55470 3.35742 1.85117 1.86090 1.84882 3.47696 1.84346 1.82418 1.86946 3.49553 3.44923 1.82295 1.86950 3.55277 3.37971 3.27648 3.29337 1.84622 3.38846 1.84845 3.34309 3.52419 1.84778 1.85054 3.51183 3.45175 1.84880 1.85442 3.30292 3.44907 1.86547 1.82303 1.82375 1.85068 3.40792 1.86788 1.82384 3.33942 1.85198 1.86145 3.34261 3.32534 1.86366 1.82441 1.82327 1.86589 3.28205 1.86176 1.86119 1.45135 2.64060 1.77264 1.71337 1.80059 1.84943 2.87138 1.85058 2.06335 2.07187 1.64320 1.63927 2.04577 1.85858 2.12885 2.20853 1.64540 2.03404 1.49843 1.81280 1.69194 1.92224 1.81522 1.72739 1.74179 1.76863 1.89924 1.81179 2.91133 1.83442 1.79890 1.81069 1.55209 1.76746 2.23135 1.71145 2.23956 1.86040 1.90291 1.77456 1.83471 1.83857 1.72213 1.92321 2.51622 1.84563 1.42241 1.83220 1.83022 1.91535 2.92330 1.76714 1.88641 1.82613 1.62117 2.15706 1.64557 2.20940 1.88488 1.85956 2.07241 1.64742 1.90741 1.77635 2.11715 1.85491 2.90945 3.09323 3.02148 3.01665 3.24483 2.96277 3.02814 3.03897 3.12098 3.02522 2.90924 3.07733 3.07144 3.15560 2.88584 2.99831 3.09493 3.29567 3.36646 2.98950 3.21175 2.93347 3.00070 3.26912 3.16938 3.09402 3.34099 3.11367 3.23072 3.11624 3.18606 3.19418 3.17314 3.23138 3.14403 1.35651 3.00618 -0.42546 -0.17726 1.67953 -1.64878 0.20801 2.81273 -1.61366 -2.40566 -0.32267 1.94915 1.23868 -2.96151 -0.68969 -0.64746 1.43554 -2.57583 -2.34367 -0.76137 1.09365 2.14742 -2.26968 0.21668 2.08277 -1.45625 0.40984 3.10069 -1.29078 -1.06430 0.82742 0.98154 2.87326 -1.57013 2.97673 0.34993 -1.38639 2.38446 0.64814 1.79987 -2.60238 -0.36194 1.51900 -1.84450 0.03644 -0.20310 -1.90758 2.26377 1.72959 0.02511 -2.08673 -1.16726 0.62221 -2.72691 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-0.00363 -0.00099 0.01113 -0.00229 -0.00332 -0.00013 0.00037 0.00022 0.00072 0.00057 0.00106 -0.00005 0.00057 -0.00004 0.00058 0.00137 0.00200 -0.00392 -0.00413 -0.00159 -0.00181 -0.00356 -0.00378 0.00823 0.00784 0.00163 0.00124 -0.00317 -0.00357 0.00049 0.00118 0.00199 0.00068 0.00137 0.00219 -0.01326 -0.01327 0.00359 0.00318 0.00230 0.00677 0.01809 0.01498 0.00111 0.00033 0.00029 0.00118 0.00041 0.00037 0.00096 0.00073 -0.00134 0.00027 0.00003 -0.00204 -0.00272 -0.00123 0.00025 0.00226 -0.00144 -0.00031 0.00169 -0.00201 0.00156 0.00119 0.00048 -0.00003 -0.00007 0.00082 0.00078 -0.00011 -0.00094 -0.00016 -0.00098 0.00352 -0.00117 0.00046 0.00336 -0.00133 0.00030 0.00131 0.00680 0.00360 0.00105 0.00654 0.00334 -0.01641 -0.01210 -0.01428 0.00017 -0.00097 0.00079 -0.00035 -0.00056 -0.00170 -0.00254 -0.00097 0.00004 -0.00504 -0.00347 -0.00246 -0.00308 -0.00151 -0.00050 0.00401 0.00235 0.00065 0.00449 0.00282 0.00112 0.00118 -0.00049 -0.00219 3.55666 3.36014 1.85120 1.86089 1.84879 3.47765 1.84336 1.82419 1.86951 3.49586 3.44912 1.82297 1.86951 3.55227 3.37727 3.27611 3.29346 1.84619 3.38905 1.84848 3.34334 3.52413 1.84773 1.85050 3.51321 3.45194 1.84880 1.85440 3.30299 3.44954 1.86547 1.82305 1.82376 1.85065 3.40848 1.86789 1.82386 3.33919 1.85221 1.86144 3.34234 3.32519 1.86370 1.82442 1.82328 1.86595 3.28135 1.86158 1.86122 1.44673 2.64332 1.77202 1.71109 1.80036 1.84938 2.87248 1.85058 2.06371 2.07063 1.64232 1.63916 2.04719 1.85866 2.13435 2.20345 1.64642 2.03219 1.50222 1.81276 1.69218 1.92238 1.81517 1.72816 1.74158 1.76841 1.89791 1.81186 2.91114 1.83448 1.79775 1.81151 1.55290 1.76700 2.23115 1.71066 2.24000 1.86027 1.90312 1.77434 1.83474 1.83854 1.72227 1.92407 2.51697 1.84617 1.42218 1.83236 1.82879 1.91389 2.92388 1.76781 1.88719 1.82619 1.62115 2.15545 1.64392 2.21004 1.88722 1.85958 2.06767 1.64912 1.90861 1.77758 2.11858 1.85496 2.91095 3.09228 3.02183 3.01626 3.24402 2.96171 3.02807 3.03857 3.12137 3.02522 2.90931 3.07681 3.07200 3.15477 2.88610 2.99880 3.09500 3.29554 3.36649 2.98970 3.21128 2.93295 3.00085 3.26926 3.16866 3.09398 3.34014 3.11378 3.23016 3.11644 3.18583 3.19444 3.17445 3.23215 3.14324 1.37102 3.00752 -0.40993 -0.18039 1.67657 -1.64709 0.20987 2.81689 -1.60934 -2.40363 -0.32499 1.94948 1.23864 -2.96590 -0.69144 -0.64674 1.43190 -2.57682 -2.33253 -0.76366 1.09033 2.14729 -2.26931 0.21690 2.08349 -1.45568 0.41090 3.10064 -1.29021 -1.06434 0.82801 0.98291 2.87525 -1.57405 2.97260 0.34834 -1.38820 2.38090 0.64436 1.80810 -2.59454 -0.36031 1.52023 -1.84767 0.03287 -0.20261 -1.90640 2.26576 1.73027 0.02648 -2.08454 -1.18051 0.60894 -2.72332 -0.79200 0.89500 -2.75800 1.09464 -0.52660 -0.16967 -1.72617 2.21173 1.66321 0.10672 -2.23858 1.68034 -2.16534 -0.20722 -0.06342 2.37408 -1.95098 1.19970 -0.76812 -1.76551 2.15266 -0.11970 0.06199 -2.30302 1.70780 -0.98561 0.78081 2.85099 2.76424 0.84043 0.89157 -1.03225 1.15790 -0.81938 3.05339 1.07611 -2.94531 0.66993 -1.21010 1.38419 -1.28375 3.11940 -0.67422 3.12242 1.06611 -2.58831 1.20832 -0.84799 2.87094 -0.82039 1.19579 1.54092 -0.40923 -2.23146 2.10158 -0.26581 -2.21595 2.47414 -1.97267 -0.07699 -0.36560 1.47077 -2.91673 -2.29918 -0.46281 1.43287 1.95293 0.23049 -1.79336 0.34207 -1.38037 2.87896 -2.13022 2.43053 0.40668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.012253 0.002822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.022772e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1283.2947423534 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) -0.0448983981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.999012 0.000000 1.881066 3.166832 0.000000 2.787697 5.160343 4.575293 0.000000 3.410166 5.684809 5.147148 0.965313 0.000000 4.545678 3.107575 5.024257 5.935649 6.716320 0.000000 5.456353 3.709697 5.915513 6.745424 7.491723 0.964665 0.000000 2.968935 4.818034 4.842415 0.989276 1.561383 5.318265 6.057568 0.000000 4.516430 2.971755 4.614015 6.301429 7.104332 0.989298 1.565576 5.807241 0.000000 2.770301 0.978351 3.504289 4.483324 5.012464 2.841738 3.473205 4.016698 3.009424 0.000000 3.247091 1.539408 3.956424 4.802813 5.442357 1.880046 2.527037 4.234666 2.188728 0.976979 0.000000 2.833177 3.452982 0.975516 5.546232 6.121314 5.285686 6.125374 5.791660 4.710773 3.999826 4.389524 0.000000 3.151107 3.726105 1.539562 5.779999 6.466812 4.954833 5.799010 5.978654 4.298734 4.227961 4.405233 0.978155 0.000000 4.767313 3.269167 4.147209 7.074970 7.870141 2.725599 3.185347 6.785504 1.742775 3.755360 3.285663 3.883097 3.353791 0.000000 4.406972 2.590562 3.670696 6.880669 7.600453 3.031330 3.521572 6.624192 2.159448 3.268439 3.024556 3.367500 3.059779 0.977804 0.000000 4.431634 3.595761 3.670893 6.764936 7.594750 3.173790 3.799996 6.587525 2.257708 4.035094 3.638643 3.381066 2.675333 0.979265 1.540168 0.000000 4.665263 7.037581 6.118596 2.824501 3.414788 6.676410 7.453312 3.043213 7.061041 6.362818 6.295542 6.968843 6.831490 7.904814 8.047861 7.417393 0.000000 3.927927 6.357413 5.511719 1.849753 2.458076 6.350571 7.151821 2.159860 6.738072 5.671538 5.719590 6.415484 6.395960 7.571935 7.605138 7.134939 0.978345 0.000000 4.846349 6.877780 6.332874 3.184193 3.859973 6.127806 6.837237 3.097854 6.593525 6.151628 5.949476 7.156894 6.948272 7.591105 7.810221 7.171405 0.981317 1.555795 0.000000 3.867572 1.839931 3.012352 6.483942 7.022381 4.098254 4.639168 6.329389 3.517475 2.803318 3.138653 2.741105 3.017800 2.819221 1.858378 3.103043 8.228675 7.601508 8.151316 0.000000 3.356959 2.251591 2.149324 6.103670 6.651130 4.492510 5.170196 6.091266 3.888109 3.099721 3.503099 1.769087 2.162261 3.064331 2.223161 3.030324 7.794062 7.176452 7.813150 0.987164 0.000000 4.618980 2.548353 3.648891 7.221925 7.684198 4.927519 5.370929 7.092356 4.346781 3.522141 3.939049 3.263204 3.659326 3.544609 2.570477 3.884305 9.102547 8.439451 9.057117 0.964706 1.564950 0.000000 5.609112 6.917839 7.037356 4.399355 5.123790 5.396434 5.918023 3.932753 6.005837 6.144960 5.683744 7.775232 7.447845 7.264762 7.631355 6.992698 2.805684 3.208661 1.825170 8.274787 8.120590 9.210819 0.000000 6.237377 7.545447 7.513699 5.193151 5.945932 5.791890 6.282759 4.810741 6.331762 6.833383 6.306749 8.188439 7.762497 7.514304 7.981159 7.186545 3.243394 3.835056 2.326209 8.784096 8.605384 9.737346 0.965088 0.000000 4.986330 6.053380 6.336419 4.227457 5.041503 4.426803 4.974673 3.689367 5.026666 5.312102 4.788449 7.032038 6.682437 6.306962 6.680820 6.073429 3.144355 3.346648 2.239142 7.382372 7.270189 8.323041 0.979339 1.543894 0.000000 4.523368 6.976471 5.171254 4.264238 5.034941 6.624106 7.502243 4.684547 6.636650 6.621985 6.507803 5.766235 5.376554 6.933994 7.188302 6.183781 2.732461 3.093893 3.087988 7.602582 6.974971 8.475894 4.243967 4.236081 4.177600 0.000000 4.423003 6.929589 5.411043 3.594334 4.332134 6.580181 7.437239 3.987363 6.732002 6.452373 6.358199 6.124652 5.837482 7.242370 7.453817 6.583977 1.747832 2.187561 2.198400 7.775729 7.209466 8.657693 3.598109 3.720935 3.662373 0.988437 0.000000 4.611927 7.272783 5.113211 4.395739 5.057294 7.277852 8.189615 4.988708 7.229652 6.981479 6.985973 5.692201 5.389631 7.376158 7.543161 6.585393 3.172205 3.405106 3.742652 7.785489 7.069188 8.604710 5.093647 5.140306 5.046319 0.965137 1.553483 0.000000 3.825328 4.372577 4.969455 4.084239 4.975570 2.753430 3.459948 3.514391 3.287710 3.724576 3.112481 5.578731 5.230032 4.573030 4.897402 4.421283 4.039423 3.890496 3.405091 5.635028 5.593345 6.577992 2.765387 3.239443 1.803394 4.401484 4.135383 5.176821 0.000000 4.012256 3.859947 4.945320 4.731242 5.589962 1.788466 2.486675 4.113919 2.399701 3.287978 2.499386 5.443357 5.079126 3.853998 4.205264 3.870839 4.997020 4.783317 4.381107 5.082221 5.182129 6.007869 3.635774 4.058031 2.660540 5.183688 5.014338 5.927038 0.980028 0.000000 3.259574 4.244199 4.241654 3.854261 4.801581 3.070910 3.916527 3.507631 3.330877 3.734476 3.255568 4.838456 4.437900 4.277250 4.586486 3.935173 3.788172 3.634032 3.336681 5.293917 5.097157 6.253009 3.141815 3.519006 2.277436 3.639991 3.521846 4.368458 0.985039 1.558761 0.000000 3.765737 4.539412 5.528449 2.711909 3.213115 4.305379 4.863472 1.733840 5.021064 3.591049 3.503607 6.376681 6.446510 6.348408 6.286363 6.351013 3.906900 3.308065 3.500843 6.259634 6.270249 7.051524 3.455471 4.383917 3.035960 5.542855 4.886939 6.075439 2.754355 3.164680 3.221727 0.000000 3.540579 4.255801 5.157703 3.001528 3.716371 3.566039 4.188508 2.155448 4.258619 3.364823 3.071898 5.945654 5.881800 5.603830 5.654290 5.565835 3.753841 3.294014 3.233562 5.874193 5.870444 6.733936 2.968723 3.812528 2.331903 5.008828 4.460295 5.632685 1.768834 2.231280 2.296984 0.986204 0.000000 4.642431 5.469634 6.420596 3.166987 3.576807 4.908476 5.376078 2.231017 5.694194 4.513877 4.344690 7.275425 7.300048 7.110176 7.123142 7.106408 3.816508 3.370383 3.293128 7.194207 7.212601 7.994314 3.052724 4.006550 2.860542 5.789403 5.038564 6.374645 3.122673 3.632675 3.706448 0.965437 1.544542 0.000000 4.085444 4.501561 3.105998 6.325686 7.170239 4.445415 5.238005 6.395416 3.723585 4.840093 4.628674 2.826833 1.864919 2.796761 3.089158 1.826588 6.672615 6.474308 6.609206 4.023255 3.485771 4.791733 6.797092 6.908454 6.008395 4.920187 5.509834 5.173144 4.638028 4.459048 3.838128 6.584147 5.804779 7.309606 0.000000 4.904507 5.459873 3.859634 7.018082 7.870635 5.236113 5.982904 7.145006 4.500250 5.802567 5.566014 3.502287 2.529785 3.492626 3.879568 2.523550 7.090101 6.993776 7.050895 4.873754 4.309480 5.577213 7.254356 7.252417 6.521135 5.040883 5.758753 5.251876 5.303215 5.181529 4.478659 7.384847 6.577530 8.062073 0.964833 0.000000 3.547347 4.451353 2.982566 5.515088 6.393727 4.234094 5.102421 5.595116 3.697388 4.596484 4.366574 3.017140 2.174389 3.228341 3.532122 2.329323 5.695067 5.530342 5.632507 4.363470 3.814991 5.218172 5.885179 6.007275 5.136805 3.996534 4.544653 4.320029 3.886117 3.874991 3.008657 5.841149 5.051720 6.519465 0.987385 1.564737 0.000000 2.755056 4.452037 3.173574 3.989266 4.917446 4.144637 5.077833 4.066439 4.004263 4.237252 4.036805 3.695852 3.204204 4.239720 4.459023 3.566809 3.986489 3.815465 3.928990 5.006559 4.504687 5.927005 4.371645 4.611777 3.711499 2.748807 3.031868 3.234973 2.742975 3.124944 1.759692 4.442033 3.692290 5.035940 2.702760 3.242104 1.736786 0.000000 1.776672 3.832573 2.428674 3.354118 4.231089 4.174456 5.136887 3.493493 4.063824 3.612951 3.620016 3.129456 2.883706 4.292882 4.294719 3.712562 4.016848 3.611386 4.077006 4.480828 3.938626 5.370019 4.704609 5.113955 4.049660 3.175075 3.299078 3.475583 2.961957 3.295105 2.081480 4.060337 3.459953 4.773327 2.987428 3.676838 2.164613 0.985198 0.000000 0.979596 3.698201 2.780375 1.825254 2.440521 5.017182 5.906018 2.134784 5.146869 3.259832 3.716909 3.751969 4.060028 5.605521 5.298051 5.276528 3.968419 3.137066 4.228734 4.775257 4.312662 5.506499 5.174364 5.871346 4.683498 4.296776 4.003742 4.373932 3.832870 4.207558 3.359069 3.268208 3.217335 4.069438 4.868611 5.638082 4.207222 3.059965 2.147273 0.000000 3.232820 5.335756 3.751928 3.900794 4.807059 5.027413 5.942535 4.130085 4.947950 5.064701 4.909660 4.314739 3.859395 5.192030 5.425149 4.472135 3.382365 3.363476 3.459888 5.907127 5.336864 6.805868 4.184176 4.343113 3.717902 1.767147 2.150924 2.287285 3.219457 3.805147 2.282852 4.732853 4.051963 5.207542 3.373925 3.714824 2.400826 0.984897 1.576264 3.308493 0.000000 0.984748 2.143915 2.291476 3.141446 3.749256 3.801302 4.661419 3.012961 3.848772 1.793095 2.318579 3.106910 3.399870 4.293049 3.888315 4.149284 5.092813 4.353806 5.106300 3.354132 3.083012 4.136025 5.580262 6.254517 4.863919 5.171565 5.021010 5.391047 3.502660 3.498349 3.135515 3.366220 3.134038 4.308588 4.224413 5.130227 3.767729 3.085679 2.218856 1.568434 3.743335 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:-.3348,.555,1.8011;-2.5145,-1.4394,1.2865;-1.8514,1.644,1.5721;2.3317,-.0316,2.3642;2.6616,-.1649,3.2616;-1.5308,-2.2907,-1.5357;-1.837,-3.1009,-1.9604;2.2274,-.9349,1.9745;-2.244,-1.6178,-1.6676;-1.6219,-1.8396,1.2685;-1.4996,-2.0972,.3341;-2.7157,2.0076,1.3031;-2.6182,2.1636,.3424;-3.4798,-.389,-1.655;-3.7987,-.4466,-.7325;-3.0513,.4904,-1.6997;4.0796,.8192,.3152;3.5243,.5359,1.0692;3.9826,.1089,-.355;-4.0198,-.3958,1.112;-3.6492,.5053,1.271;-4.8394,-.4499,1.6179;3.7442,-1.1579,-1.6471;3.9761,-.7803,-2.5045;2.7688,-1.245,-1.6617;2.5965,2.8352,-.7814;3.1767,2.1543,-.361;2.5624,3.5656,-.1515;1.001,-1.2333,-1.3054;.1489,-1.6778,-1.4972;.7662,-.2897,-1.1483;1.9236,-2.3589,1.0331;1.5667,-1.9671,.2014;2.7746,-2.7372,.7788;-2.2184,2.1008,-1.4781;-2.2783,2.8648,-2.0644;-1.2563,1.9298,-1.3365;.2793,1.3566,-.7622;.0792,1.1568,.1815;.5755,.4082,2.1319;1.0739,1.9385,-.7587;-.7048,-.3394,1.6202; 0.4329256 0.2316118 0.2152884 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= 1.40D-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= 488 484 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74303659419 -1070.74303659 1 1.067084170466e+03 -5.097956230036e+03 1.676865009226e+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. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. 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= 6.09D+01 1.47D+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= 1.85D+00 1.46D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.82D-02 1.05D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.33D-05 5.80D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.38D-08 1.91D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.70D-11 6.01D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.60D-14 2.03D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.75D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 704 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.416 0.044 158.056 0.500 0.295 153.955 147.242 0.013 146.316 0.330 0.315 143.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12873.600S Tue Nov 5 08:07:41 2024 -19.12851 -19.12813 -19.12778 -19.12715 -19.12458 -19.12387 -19.12144 -19.11787 -19.11785 -19.11688 -19.11684 -19.11544 -19.11414 -19.11302 -1.02929 -1.02418 -1.01959 -1.01909 -1.01521 -1.01338 -1.01100 -1.00926 -1.00266 -1.00129 -0.99818 -0.99312 -0.99170 -0.98850 -0.54512 -0.54379 -0.54237 -0.53982 -0.53735 -0.53496 -0.53156 -0.52978 -0.52713 -0.52327 -0.52276 -0.52253 -0.51783 -0.51717 -0.44419 -0.43755 -0.42714 -0.42045 -0.41748 -0.40726 -0.40408 -0.39922 -0.39599 -0.38983 -0.38642 -0.38064 -0.37587 -0.36292 -0.33011 -0.32893 -0.32746 -0.32673 -0.32463 -0.32275 -0.32209 -0.32091 -0.31972 -0.31876 -0.31797 -0.31766 -0.31477 -0.31387 -0.00015 0.02379 0.03769 0.04327 0.05616 0.05753 0.07257 0.07704 0.08999 0.09444 0.10378 0.10834 0.10983 0.11268 0.11749 0.12921 0.13433 0.13774 0.14043 0.14239 0.14701 0.15399 0.15630 0.16241 0.16555 0.16942 0.17574 0.18028 0.18550 0.19009 0.19154 0.19858 0.20175 0.20650 0.20915 0.21292 0.21460 0.22216 0.22421 0.22779 0.23129 0.23555 0.23977 0.24727 0.24979 0.25283 0.25928 0.26200 0.26714 0.26914 0.27123 0.27372 0.27801 0.27917 0.28009 0.28367 0.28686 0.28990 0.29073 0.29646 0.30123 0.30321 0.30633 0.31234 0.31495 0.33027 0.34329 0.35374 0.36073 0.36781 0.37778 0.38561 0.40454 0.41777 0.42706 0.45166 0.45447 0.46340 0.47959 0.48162 0.49793 0.50309 0.51045 0.51339 0.52454 0.53027 0.53885 0.55260 0.55652 0.56535 0.57248 0.57775 0.58482 0.58859 0.59075 0.59555 0.60395 0.61371 0.61638 0.62468 0.63047 0.64153 0.64336 0.65614 0.66391 0.66721 0.67519 0.68299 0.70181 0.70510 0.70922 0.74916 0.93311 0.94733 0.95430 0.95805 0.96532 0.97461 0.98018 0.98397 0.99776 1.00484 1.00922 1.01604 1.02338 1.02593 1.03459 1.03826 1.04784 1.05010 1.05693 1.05873 1.06582 1.07540 1.07736 1.08167 1.08884 1.09740 1.09991 1.10471 1.10598 1.11816 1.12045 1.12114 1.12794 1.13448 1.13895 1.14809 1.15751 1.16693 1.17739 1.18886 1.20673 1.22605 1.23879 1.25455 1.26808 1.27874 1.28403 1.29055 1.29500 1.30207 1.31262 1.31596 1.32090 1.32664 1.33941 1.34380 1.35434 1.35884 1.36309 1.36589 1.38587 1.38953 1.39462 1.40322 1.40816 1.42129 1.43352 1.44200 1.45419 1.45490 1.46818 1.46856 1.47347 1.48572 1.49612 1.50082 1.51040 1.52286 1.53026 1.54863 1.55420 1.55769 1.57605 1.58828 1.59945 1.60745 1.61490 1.62169 1.63570 1.64451 1.65288 1.66785 1.66996 1.67275 1.69773 1.70075 1.71390 1.72081 1.73289 1.74656 1.74894 1.76345 1.77241 1.78260 1.78951 1.79253 1.82100 1.82905 1.83637 1.84221 1.88026 1.88337 2.02359 2.03453 2.03677 2.05048 2.05657 2.06097 2.06568 2.17931 2.21347 2.22428 2.25299 2.26400 2.28606 2.30688 2.32132 2.33973 2.34673 2.36261 2.37035 2.38186 2.39015 2.39489 2.42192 2.42979 2.44265 2.46541 2.48582 2.50067 2.53056 2.54633 2.55499 2.58653 2.59628 2.61266 2.63300 2.67695 2.67960 2.69916 2.71654 2.72377 2.72969 2.74194 2.75862 2.76114 2.77311 2.78342 2.78747 2.79623 2.80952 2.81700 2.83277 2.84841 2.87109 2.88096 2.90460 2.93098 3.06141 3.07042 3.07555 3.08014 3.08974 3.09234 3.10000 3.10375 3.10637 3.10985 3.11325 3.11399 3.12136 3.12801 3.13360 3.13851 3.14320 3.15294 3.15915 3.16480 3.16693 3.17105 3.17777 3.18185 3.19405 3.19756 3.20895 3.22255 3.29484 3.30509 3.31253 3.31916 3.32290 3.32587 3.32874 3.33627 3.33949 3.34546 3.36303 3.36705 3.38379 3.40140 3.69093 3.69449 3.70147 3.71687 3.72513 3.73073 3.73238 3.74204 3.74465 3.74916 3.75486 3.78240 3.78447 3.79101 3.91179 3.91484 3.91864 3.92007 3.92680 3.93107 3.93800 3.94298 3.94420 3.95575 3.96888 3.98473 3.99191 4.00648 5.00731 5.01270 5.01880 5.02157 5.02372 5.03084 5.03608 5.03738 5.04769 5.05429 5.08397 5.09572 5.12347 5.18823 5.37400 5.38589 5.40952 5.41848 5.43045 5.44290 5.45009 5.45872 5.47418 5.48535 5.49917 5.51517 5.53494 5.55713 5.64815 5.65636 5.66832 5.67121 5.67570 5.68167 5.70321 5.70709 5.72190 5.75011 5.75188 5.76572 5.77812 5.79030 49.87582 49.89067 49.90286 49.90913 49.91966 49.92611 49.93077 49.93344 49.94102 49.94628 49.96021 49.96686 49.97580 49.99287 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 -0.840402 0.397317 0.363363 -0.770142 0.343017 -0.786277 0.355885 0.447087 0.414774 -0.754773 0.368318 -0.703796 0.367961 -0.728349 0.364278 0.378270 -0.763057 0.371370 0.399786 -0.766584 0.381190 0.360605 -0.721506 0.318592 0.393924 -0.763144 0.415644 0.320487 -0.838424 0.431488 0.400545 -0.730167 0.405203 0.320065 -0.769251 0.360420 0.400639 -0.891206 0.425080 0.425813 0.500045 0.395913 -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 -0.018676 0.019962 -0.015618 0.010862 0.027528 0.014199 0.008099 -0.024790 -0.008989 -0.027013 -0.006391 -0.004900 -0.008192 0.033919 -0.00000 -4.15992878e-01 1.29998145e-01 -3.14399178e-01 1.59416413e+02 4.41926742e-02 1.58056402e+02 5.00112580e-01 2.94764349e-01 1.53955038e+02 -4.0243 -0.0009 0.0003 0.0008 7.4993 8.2006 27.3376 37.3369 40.7100 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 26.7712 37.3285 40.5809 44.8864 48.1125 52.7623 56.7258 60.7512 62.4567 66.5121 67.7728 72.2788 75.2668 83.1724 98.0375 137.9594 142.0244 160.6253 171.7618 175.5390 179.8229 182.7567 193.7454 197.4050 202.5212 203.3626 207.0434 214.0771 230.3274 234.3560 238.0491 243.0418 248.3115 256.1810 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/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 CONF64 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 1283.2947423534 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) -0.0448983981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.999012 0.000000 1.881066 3.166832 0.000000 2.787697 5.160343 4.575293 0.000000 3.410166 5.684809 5.147148 0.965313 0.000000 4.545678 3.107575 5.024257 5.935649 6.716320 0.000000 5.456353 3.709697 5.915513 6.745424 7.491723 0.964665 0.000000 2.968935 4.818034 4.842415 0.989276 1.561383 5.318265 6.057568 0.000000 4.516430 2.971755 4.614015 6.301429 7.104332 0.989298 1.565576 5.807241 0.000000 2.770301 0.978351 3.504289 4.483324 5.012464 2.841738 3.473205 4.016698 3.009424 0.000000 3.247091 1.539408 3.956424 4.802813 5.442357 1.880046 2.527037 4.234666 2.188728 0.976979 0.000000 2.833177 3.452982 0.975516 5.546232 6.121314 5.285686 6.125374 5.791660 4.710773 3.999826 4.389524 0.000000 3.151107 3.726105 1.539562 5.779999 6.466812 4.954833 5.799010 5.978654 4.298734 4.227961 4.405233 0.978155 0.000000 4.767313 3.269167 4.147209 7.074970 7.870141 2.725599 3.185347 6.785504 1.742775 3.755360 3.285663 3.883097 3.353791 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4.492510 5.170196 6.091266 3.888109 3.099721 3.503099 1.769087 2.162261 3.064331 2.223161 3.030324 7.794062 7.176452 7.813150 0.987164 0.000000 4.618980 2.548353 3.648891 7.221925 7.684198 4.927519 5.370929 7.092356 4.346781 3.522141 3.939049 3.263204 3.659326 3.544609 2.570477 3.884305 9.102547 8.439451 9.057117 0.964706 1.564950 0.000000 5.609112 6.917839 7.037356 4.399355 5.123790 5.396434 5.918023 3.932753 6.005837 6.144960 5.683744 7.775232 7.447845 7.264762 7.631355 6.992698 2.805684 3.208661 1.825170 8.274787 8.120590 9.210819 0.000000 6.237377 7.545447 7.513699 5.193151 5.945932 5.791890 6.282759 4.810741 6.331762 6.833383 6.306749 8.188439 7.762497 7.514304 7.981159 7.186545 3.243394 3.835056 2.326209 8.784096 8.605384 9.737346 0.965088 0.000000 4.986330 6.053380 6.336419 4.227457 5.041503 4.426803 4.974673 3.689367 5.026666 5.312102 4.788449 7.032038 6.682437 6.306962 6.680820 6.073429 3.144355 3.346648 2.239142 7.382372 7.270189 8.323041 0.979339 1.543894 0.000000 4.523368 6.976471 5.171254 4.264238 5.034941 6.624106 7.502243 4.684547 6.636650 6.621985 6.507803 5.766235 5.376554 6.933994 7.188302 6.183781 2.732461 3.093893 3.087988 7.602582 6.974971 8.475894 4.243967 4.236081 4.177600 0.000000 4.423003 6.929589 5.411043 3.594334 4.332134 6.580181 7.437239 3.987363 6.732002 6.452373 6.358199 6.124652 5.837482 7.242370 7.453817 6.583977 1.747832 2.187561 2.198400 7.775729 7.209466 8.657693 3.598109 3.720935 3.662373 0.988437 0.000000 4.611927 7.272783 5.113211 4.395739 5.057294 7.277852 8.189615 4.988708 7.229652 6.981479 6.985973 5.692201 5.389631 7.376158 7.543161 6.585393 3.172205 3.405106 3.742652 7.785489 7.069188 8.604710 5.093647 5.140306 5.046319 0.965137 1.553483 0.000000 3.825328 4.372577 4.969455 4.084239 4.975570 2.753430 3.459948 3.514391 3.287710 3.724576 3.112481 5.578731 5.230032 4.573030 4.897402 4.421283 4.039423 3.890496 3.405091 5.635028 5.593345 6.577992 2.765387 3.239443 1.803394 4.401484 4.135383 5.176821 0.000000 4.012256 3.859947 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5.870444 6.733936 2.968723 3.812528 2.331903 5.008828 4.460295 5.632685 1.768834 2.231280 2.296984 0.986204 0.000000 4.642431 5.469634 6.420596 3.166987 3.576807 4.908476 5.376078 2.231017 5.694194 4.513877 4.344690 7.275425 7.300048 7.110176 7.123142 7.106408 3.816508 3.370383 3.293128 7.194207 7.212601 7.994314 3.052724 4.006550 2.860542 5.789403 5.038564 6.374645 3.122673 3.632675 3.706448 0.965437 1.544542 0.000000 4.085444 4.501561 3.105998 6.325686 7.170239 4.445415 5.238005 6.395416 3.723585 4.840093 4.628674 2.826833 1.864919 2.796761 3.089158 1.826588 6.672615 6.474308 6.609206 4.023255 3.485771 4.791733 6.797092 6.908454 6.008395 4.920187 5.509834 5.173144 4.638028 4.459048 3.838128 6.584147 5.804779 7.309606 0.000000 4.904507 5.459873 3.859634 7.018082 7.870635 5.236113 5.982904 7.145006 4.500250 5.802567 5.566014 3.502287 2.529785 3.492626 3.879568 2.523550 7.090101 6.993776 7.050895 4.873754 4.309480 5.577213 7.254356 7.252417 6.521135 5.040883 5.758753 5.251876 5.303215 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3.083012 4.136025 5.580262 6.254517 4.863919 5.171565 5.021010 5.391047 3.502660 3.498349 3.135515 3.366220 3.134038 4.308588 4.224413 5.130227 3.767729 3.085679 2.218856 1.568434 3.743335 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.4329256 0.2316118 0.2152884 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= 1.40D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74303659414 -1070.74303659 1 1.067084127545e+03 -5.097956220596e+03 1.676865042707e+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. PT165S Tue Nov 5 08:08:03 2024 -19.12851 -19.12813 -19.12778 -19.12715 -19.12458 -19.12387 -19.12144 -19.11787 -19.11785 -19.11688 -19.11683 -19.11545 -19.11414 -19.11302 -1.02929 -1.02418 -1.01959 -1.01909 -1.01521 -1.01338 -1.01099 -1.00926 -1.00266 -1.00129 -0.99818 -0.99312 -0.99170 -0.98850 -0.54512 -0.54379 -0.54237 -0.53982 -0.53735 -0.53496 -0.53156 -0.52978 -0.52713 -0.52327 -0.52276 -0.52253 -0.51783 -0.51717 -0.44419 -0.43755 -0.42714 -0.42045 -0.41748 -0.40726 -0.40408 -0.39922 -0.39599 -0.38983 -0.38642 -0.38064 -0.37587 -0.36292 -0.33011 -0.32893 -0.32746 -0.32673 -0.32463 -0.32275 -0.32209 -0.32091 -0.31972 -0.31876 -0.31797 -0.31766 -0.31477 -0.31387 -0.00015 0.02379 0.03769 0.04327 0.05616 0.05753 0.07257 0.07704 0.08999 0.09444 0.10378 0.10834 0.10983 0.11268 0.11749 0.12921 0.13433 0.13774 0.14043 0.14239 0.14701 0.15399 0.15630 0.16241 0.16555 0.16942 0.17574 0.18028 0.18550 0.19009 0.19154 0.19858 0.20175 0.20650 0.20915 0.21292 0.21460 0.22216 0.22421 0.22779 0.23129 0.23555 0.23977 0.24727 0.24979 0.25283 0.25928 0.26200 0.26714 0.26914 0.27123 0.27372 0.27801 0.27917 0.28009 0.28367 0.28686 0.28990 0.29073 0.29646 0.30123 0.30321 0.30633 0.31234 0.31495 0.33027 0.34329 0.35374 0.36073 0.36781 0.37778 0.38561 0.40454 0.41777 0.42706 0.45166 0.45447 0.46340 0.47959 0.48162 0.49793 0.50309 0.51045 0.51339 0.52454 0.53027 0.53885 0.55260 0.55652 0.56535 0.57248 0.57775 0.58482 0.58859 0.59075 0.59555 0.60395 0.61371 0.61638 0.62468 0.63047 0.64153 0.64336 0.65614 0.66391 0.66721 0.67519 0.68299 0.70181 0.70510 0.70922 0.74916 0.93311 0.94733 0.95430 0.95805 0.96532 0.97461 0.98018 0.98397 0.99776 1.00484 1.00922 1.01604 1.02338 1.02593 1.03459 1.03826 1.04784 1.05010 1.05693 1.05873 1.06582 1.07540 1.07736 1.08167 1.08884 1.09740 1.09991 1.10471 1.10598 1.11816 1.12045 1.12114 1.12794 1.13448 1.13895 1.14809 1.15751 1.16693 1.17739 1.18886 1.20673 1.22605 1.23879 1.25455 1.26808 1.27874 1.28403 1.29055 1.29500 1.30207 1.31262 1.31596 1.32090 1.32664 1.33941 1.34380 1.35434 1.35884 1.36309 1.36589 1.38587 1.38953 1.39462 1.40322 1.40816 1.42129 1.43352 1.44200 1.45419 1.45490 1.46818 1.46856 1.47347 1.48572 1.49612 1.50082 1.51040 1.52286 1.53026 1.54863 1.55420 1.55769 1.57605 1.58828 1.59945 1.60745 1.61490 1.62169 1.63570 1.64451 1.65288 1.66785 1.66996 1.67275 1.69773 1.70075 1.71390 1.72081 1.73289 1.74656 1.74894 1.76345 1.77241 1.78260 1.78951 1.79253 1.82100 1.82905 1.83637 1.84221 1.88026 1.88337 2.02359 2.03453 2.03677 2.05048 2.05657 2.06097 2.06568 2.17931 2.21347 2.22428 2.25299 2.26400 2.28606 2.30688 2.32132 2.33973 2.34673 2.36261 2.37035 2.38186 2.39015 2.39489 2.42192 2.42979 2.44265 2.46541 2.48582 2.50068 2.53056 2.54633 2.55499 2.58653 2.59628 2.61266 2.63300 2.67695 2.67960 2.69916 2.71654 2.72377 2.72969 2.74194 2.75862 2.76114 2.77311 2.78342 2.78747 2.79623 2.80952 2.81700 2.83277 2.84841 2.87109 2.88096 2.90460 2.93098 3.06141 3.07042 3.07555 3.08014 3.08974 3.09234 3.10000 3.10375 3.10637 3.10985 3.11325 3.11399 3.12136 3.12801 3.13360 3.13851 3.14320 3.15294 3.15915 3.16480 3.16693 3.17105 3.17777 3.18185 3.19405 3.19756 3.20895 3.22255 3.29484 3.30510 3.31253 3.31916 3.32290 3.32587 3.32874 3.33627 3.33949 3.34546 3.36303 3.36704 3.38379 3.40140 3.69093 3.69449 3.70147 3.71687 3.72513 3.73073 3.73238 3.74204 3.74465 3.74916 3.75486 3.78241 3.78447 3.79101 3.91179 3.91484 3.91864 3.92007 3.92680 3.93107 3.93800 3.94298 3.94420 3.95575 3.96888 3.98473 3.99191 4.00648 5.00731 5.01270 5.01880 5.02157 5.02372 5.03084 5.03608 5.03738 5.04769 5.05430 5.08397 5.09572 5.12347 5.18823 5.37400 5.38589 5.40952 5.41849 5.43045 5.44290 5.45009 5.45872 5.47418 5.48535 5.49917 5.51517 5.53494 5.55713 5.64815 5.65637 5.66832 5.67121 5.67570 5.68167 5.70321 5.70709 5.72190 5.75011 5.75188 5.76572 5.77812 5.79030 49.87582 49.89067 49.90287 49.90914 49.91966 49.92611 49.93077 49.93344 49.94102 49.94628 49.96021 49.96686 49.97580 49.99287 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 -0.840402 0.397317 0.363364 -0.770142 0.343017 -0.786275 0.355884 0.447087 0.414773 -0.754773 0.368318 -0.703798 0.367962 -0.728351 0.364279 0.378270 -0.763058 0.371370 0.399786 -0.766583 0.381189 0.360605 -0.721505 0.318592 0.393924 -0.763143 0.415644 0.320487 -0.838422 0.431487 0.400544 -0.730165 0.405202 0.320064 -0.769250 0.360420 0.400639 -0.891208 0.425081 0.425813 0.500045 0.395913 -0.00000 -1.0573 0.3304 -0.7991 1.3659 -102.6289 -91.3027 -88.7187 -1.4281 5.0716 1.8141 -8.4121 2.9140 5.4981 -1.4281 5.0716 1.8141 -122.6373 21.8235 8.9925 -7.7505 -45.4946 52.5181 48.0509 -5.4415 -48.2802 18.9258 -4137.3554 -1386.2190 -1045.3675 -48.2191 -292.7034 72.8889 69.9765 46.4125 -15.3942 -922.6469 -699.9326 -469.7306 -79.9499 212.9087 -27.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7430366 RMSD=9.413e-09 Dipole=0.4317739,0.3137417,0.062692 Quadrupole=-5.6258326,2.4463407,3.1794919,4.1026968,-1.0936547,2.3500901 PG=C01 [X(H28O14)] 0 0.4335671911 -1.5054660609 -1.0928413494 0 2.2189302088 -1.8593142937 1.2907156458 0 2.1203423287 -1.0026550909 -1.7564536072 0 -2.2934573719 -2.0731973687 -1.203627643 0 -2.6396355197 -2.9380681075 -1.4565879845 0 1.0914608195 0.5391889528 2.9133726782 0 1.2462443907 0.6326025853 3.8609460693 0 -2.3538269849 -2.0326849845 -0.2170269021 0 1.9133997243 0.8546698329 2.4621541069 0 1.2689907921 -1.9280039432 1.5144742734 0 1.1001173591 -1.1379154592 2.0637737309 0 3.0351770504 -0.6768994099 -1.8491447116 0 2.9648530689 0.2814573685 -1.6664035101 0 3.3495857141 1.1982338591 1.536629027 0 3.6553184067 0.2964310253 1.3144151395 0 3.0856673469 1.5751746771 0.67220808 0 -3.8655536059 0.2477229584 -1.5495302712 0 -3.368178675 -0.5904516291 -1.4644441575 0 -3.8991545892 0.6184357461 -0.6415507793 0 3.8865074796 -1.4226438162 0.6474045277 0 3.6840151627 -1.2319778388 -0.2997681874 0 4.684411724 -1.9648171103 0.6548114191 0 -3.8950782803 1.3662000671 1.0234053208 0 -4.057657675 2.3140926763 0.9430220317 0 -2.9512058284 1.2891432039 1.2729471944 0 -2.0476335481 1.8886769122 -2.7614622293 0 -2.7395164123 1.2926064209 -2.3833013045 0 -1.8814471278 1.5545457964 -3.6515342017 0 -1.2090940429 0.8513721253 1.4330470875 0 -0.451014245 0.8218843254 2.0534504417 0 -0.8084183101 1.021456215 0.5493998221 0 -2.3127252041 -1.6718038978 1.4783420484 0 -1.8933987218 -0.7791943892 1.4749313181 0 -3.2184556606 -1.5145900555 1.7733073903 0 2.5557356828 1.9849393944 -1.027112469 0 2.7501719033 2.7972626161 -1.5100490716 0 1.5789255503 1.8518715239 -1.0824749408 0 -0.0331647339 1.2087676868 -1.0191703875 0 0.1301766801 0.2445223704 -1.138193365 0 -0.4874607102 -1.8099925367 -1.2291465933 0 -0.7105141806 1.4587806291 -1.6890312664 0 0.636742471 -1.6733774312 -0.1440245513 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:.4336,-1.5055,-1.0928;2.2189,-1.8593,1.2907;2.1203,-1.0027,-1.7565;-2.2935,-2.0732,-1.2036;-2.6396,-2.9381,-1.4566;1.0915,.5392,2.9134;1.2462,.6326,3.8609;-2.3538,-2.0327,-.217;1.9134,.8547,2.4622;1.269,-1.928,1.5145;1.1001,-1.1379,2.0638;3.0352,-.6769,-1.8491;2.9649,.2815,-1.6664;3.3496,1.1982,1.5366;3.6553,.2964,1.3144;3.0857,1.5752,.6722;-3.8656,.2477,-1.5495;-3.3682,-.5905,-1.4644;-3.8992,.6184,-.6416;3.8865,-1.4226,.6474;3.684,-1.232,-.2998;4.6844,-1.9648,.6548;-3.8951,1.3662,1.0234;-4.0577,2.3141,.943;-2.9512,1.2891,1.2729;-2.0476,1.8887,-2.7615;-2.7395,1.2926,-2.3833;-1.8814,1.5545,-3.6515;-1.2091,.8514,1.433;-.451,.8219,2.0535;-.8084,1.0215,.5494;-2.3127,-1.6718,1.4783;-1.8934,-.7792,1.4749;-3.2185,-1.5146,1.7733;2.5557,1.9849,-1.0271;2.7502,2.7973,-1.51;1.5789,1.8519,-1.0825;-.0332,1.2088,-1.0192;.1302,.2445,-1.1382;-.4875,-1.81,-1.2291;-.7105,1.4588,-1.689;.6367,-1.6734,-.144; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/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 CONF64 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 1283.2947423534 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) -0.0448983981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.999012 0.000000 1.881066 3.166832 0.000000 2.787697 5.160343 4.575293 0.000000 3.410166 5.684809 5.147148 0.965313 0.000000 4.545678 3.107575 5.024257 5.935649 6.716320 0.000000 5.456353 3.709697 5.915513 6.745424 7.491723 0.964665 0.000000 2.968935 4.818034 4.842415 0.989276 1.561383 5.318265 6.057568 0.000000 4.516430 2.971755 4.614015 6.301429 7.104332 0.989298 1.565576 5.807241 0.000000 2.770301 0.978351 3.504289 4.483324 5.012464 2.841738 3.473205 4.016698 3.009424 0.000000 3.247091 1.539408 3.956424 4.802813 5.442357 1.880046 2.527037 4.234666 2.188728 0.976979 0.000000 2.833177 3.452982 0.975516 5.546232 6.121314 5.285686 6.125374 5.791660 4.710773 3.999826 4.389524 0.000000 3.151107 3.726105 1.539562 5.779999 6.466812 4.954833 5.799010 5.978654 4.298734 4.227961 4.405233 0.978155 0.000000 4.767313 3.269167 4.147209 7.074970 7.870141 2.725599 3.185347 6.785504 1.742775 3.755360 3.285663 3.883097 3.353791 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3.083012 4.136025 5.580262 6.254517 4.863919 5.171565 5.021010 5.391047 3.502660 3.498349 3.135515 3.366220 3.134038 4.308588 4.224413 5.130227 3.767729 3.085679 2.218856 1.568434 3.743335 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:-.3348,.555,1.8011;-2.5145,-1.4394,1.2865;-1.8514,1.644,1.5721;2.3317,-.0316,2.3642;2.6616,-.1649,3.2616;-1.5308,-2.2907,-1.5357;-1.837,-3.1009,-1.9604;2.2274,-.9349,1.9745;-2.244,-1.6178,-1.6676;-1.6219,-1.8396,1.2685;-1.4996,-2.0972,.3341;-2.7157,2.0076,1.3031;-2.6182,2.1636,.3424;-3.4798,-.389,-1.655;-3.7987,-.4466,-.7325;-3.0513,.4904,-1.6997;4.0796,.8192,.3152;3.5243,.5359,1.0692;3.9826,.1089,-.355;-4.0198,-.3958,1.112;-3.6492,.5053,1.271;-4.8394,-.4499,1.6179;3.7442,-1.1579,-1.6471;3.9761,-.7803,-2.5045;2.7688,-1.245,-1.6617;2.5965,2.8352,-.7814;3.1767,2.1543,-.361;2.5624,3.5656,-.1515;1.001,-1.2333,-1.3054;.1489,-1.6778,-1.4972;.7662,-.2897,-1.1483;1.9236,-2.3589,1.0331;1.5667,-1.9671,.2014;2.7746,-2.7372,.7788;-2.2184,2.1008,-1.4781;-2.2783,2.8648,-2.0644;-1.2563,1.9298,-1.3365;.2793,1.3566,-.7622;.0792,1.1568,.1815;.5755,.4082,2.1319;1.0739,1.9385,-.7587;-.7048,-.3394,1.6202; 0.4329256 0.2316118 0.2152884 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= 1.40D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74303659414 -1070.74303659 1 1.067084127545e+03 -5.097956220596e+03 1.676865042707e+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. PT10841.600S Tue Nov 5 08:33:53 2024 -19.12851 -19.12813 -19.12778 -19.12715 -19.12458 -19.12387 -19.12144 -19.11787 -19.11785 -19.11688 -19.11683 -19.11545 -19.11414 -19.11302 -1.02929 -1.02418 -1.01959 -1.01909 -1.01521 -1.01338 -1.01099 -1.00926 -1.00266 -1.00129 -0.99818 -0.99312 -0.99170 -0.98850 -0.54512 -0.54379 -0.54237 -0.53982 -0.53735 -0.53496 -0.53156 -0.52978 -0.52713 -0.52327 -0.52276 -0.52253 -0.51783 -0.51717 -0.44419 -0.43755 -0.42714 -0.42045 -0.41748 -0.40726 -0.40408 -0.39922 -0.39599 -0.38983 -0.38642 -0.38064 -0.37587 -0.36292 -0.33011 -0.32893 -0.32746 -0.32673 -0.32463 -0.32275 -0.32209 -0.32091 -0.31972 -0.31876 -0.31797 -0.31766 -0.31477 -0.31387 -0.00015 0.02379 0.03769 0.04327 0.05616 0.05753 0.07257 0.07704 0.08999 0.09444 0.10378 0.10834 0.10983 0.11268 0.11749 0.12921 0.13433 0.13774 0.14043 0.14239 0.14701 0.15399 0.15630 0.16241 0.16555 0.16942 0.17574 0.18028 0.18550 0.19009 0.19154 0.19858 0.20175 0.20650 0.20915 0.21292 0.21460 0.22216 0.22421 0.22779 0.23129 0.23555 0.23977 0.24727 0.24979 0.25283 0.25928 0.26200 0.26714 0.26914 0.27123 0.27372 0.27801 0.27917 0.28009 0.28367 0.28686 0.28990 0.29073 0.29646 0.30123 0.30321 0.30633 0.31234 0.31495 0.33027 0.34329 0.35374 0.36073 0.36781 0.37778 0.38561 0.40454 0.41777 0.42706 0.45166 0.45447 0.46340 0.47959 0.48162 0.49793 0.50309 0.51045 0.51339 0.52454 0.53027 0.53885 0.55260 0.55652 0.56535 0.57248 0.57775 0.58482 0.58859 0.59075 0.59555 0.60395 0.61371 0.61638 0.62468 0.63047 0.64153 0.64336 0.65614 0.66391 0.66721 0.67519 0.68299 0.70181 0.70510 0.70922 0.74916 0.93311 0.94733 0.95430 0.95805 0.96532 0.97461 0.98018 0.98397 0.99776 1.00484 1.00922 1.01604 1.02338 1.02593 1.03459 1.03826 1.04784 1.05010 1.05693 1.05873 1.06582 1.07540 1.07736 1.08167 1.08884 1.09740 1.09991 1.10471 1.10598 1.11816 1.12045 1.12114 1.12794 1.13448 1.13895 1.14809 1.15751 1.16693 1.17739 1.18886 1.20673 1.22605 1.23879 1.25455 1.26808 1.27874 1.28403 1.29055 1.29500 1.30207 1.31262 1.31596 1.32090 1.32664 1.33941 1.34380 1.35434 1.35884 1.36309 1.36589 1.38587 1.38953 1.39462 1.40322 1.40816 1.42129 1.43352 1.44200 1.45419 1.45490 1.46818 1.46856 1.47347 1.48572 1.49612 1.50082 1.51040 1.52286 1.53026 1.54863 1.55420 1.55769 1.57605 1.58828 1.59945 1.60745 1.61490 1.62169 1.63570 1.64451 1.65288 1.66785 1.66996 1.67275 1.69773 1.70075 1.71390 1.72081 1.73289 1.74656 1.74894 1.76345 1.77241 1.78260 1.78951 1.79253 1.82100 1.82905 1.83637 1.84221 1.88026 1.88337 2.02359 2.03453 2.03677 2.05048 2.05657 2.06097 2.06568 2.17931 2.21347 2.22428 2.25299 2.26400 2.28606 2.30688 2.32132 2.33973 2.34673 2.36261 2.37035 2.38186 2.39015 2.39489 2.42192 2.42979 2.44265 2.46541 2.48582 2.50068 2.53056 2.54633 2.55499 2.58653 2.59628 2.61266 2.63300 2.67695 2.67960 2.69916 2.71654 2.72377 2.72969 2.74194 2.75862 2.76114 2.77311 2.78342 2.78747 2.79623 2.80952 2.81700 2.83277 2.84841 2.87109 2.88096 2.90460 2.93098 3.06141 3.07042 3.07555 3.08014 3.08974 3.09234 3.10000 3.10375 3.10637 3.10985 3.11325 3.11399 3.12136 3.12801 3.13360 3.13851 3.14320 3.15294 3.15915 3.16480 3.16693 3.17105 3.17777 3.18185 3.19405 3.19756 3.20895 3.22255 3.29484 3.30510 3.31253 3.31916 3.32290 3.32587 3.32874 3.33627 3.33949 3.34546 3.36303 3.36704 3.38379 3.40140 3.69093 3.69449 3.70147 3.71687 3.72513 3.73073 3.73238 3.74204 3.74465 3.74916 3.75486 3.78241 3.78447 3.79101 3.91179 3.91484 3.91864 3.92007 3.92680 3.93107 3.93800 3.94298 3.94420 3.95575 3.96888 3.98473 3.99191 4.00648 5.00731 5.01270 5.01880 5.02157 5.02372 5.03084 5.03608 5.03738 5.04769 5.05430 5.08397 5.09572 5.12347 5.18823 5.37400 5.38589 5.40952 5.41849 5.43045 5.44290 5.45009 5.45872 5.47418 5.48535 5.49917 5.51517 5.53494 5.55713 5.64815 5.65637 5.66832 5.67121 5.67570 5.68167 5.70321 5.70709 5.72190 5.75011 5.75188 5.76572 5.77812 5.79030 49.87582 49.89067 49.90287 49.90914 49.91966 49.92611 49.93077 49.93344 49.94102 49.94628 49.96021 49.96686 49.97580 49.99287 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 -0.840402 0.397317 0.363364 -0.770142 0.343017 -0.786275 0.355884 0.447087 0.414773 -0.754773 0.368318 -0.703798 0.367962 -0.728351 0.364279 0.378270 -0.763058 0.371370 0.399786 -0.766583 0.381189 0.360605 -0.721505 0.318592 0.393924 -0.763143 0.415644 0.320487 -0.838422 0.431487 0.400544 -0.730165 0.405202 0.320064 -0.769250 0.360420 0.400639 -0.891208 0.425081 0.425813 0.500045 0.395913 -0.00000 -1.0573 0.3304 -0.7991 1.3659 -102.6289 -91.3027 -88.7187 -1.4281 5.0716 1.8141 -8.4121 2.9140 5.4981 -1.4281 5.0716 1.8141 -122.6373 21.8235 8.9925 -7.7505 -45.4946 52.5181 48.0509 -5.4415 -48.2802 18.9258 -4137.3554 -1386.2190 -1045.3675 -48.2191 -292.7034 72.8889 69.9765 46.4125 -15.3942 -922.6469 -699.9326 -469.7306 -79.9499 212.9087 -27.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7430366 RMSD=9.413e-09 Dipole=0.4317739,0.3137417,0.062692 Quadrupole=-5.6258326,2.4463407,3.1794919,4.1026968,-1.0936547,2.3500901 PG=C01 [X(H28O14)] 0 0.4335671911 -1.5054660609 -1.0928413494 0 2.2189302088 -1.8593142937 1.2907156458 0 2.1203423287 -1.0026550909 -1.7564536072 0 -2.2934573719 -2.0731973687 -1.203627643 0 -2.6396355197 -2.9380681075 -1.4565879845 0 1.0914608195 0.5391889528 2.9133726782 0 1.2462443907 0.6326025853 3.8609460693 0 -2.3538269849 -2.0326849845 -0.2170269021 0 1.9133997243 0.8546698329 2.4621541069 0 1.2689907921 -1.9280039432 1.5144742734 0 1.1001173591 -1.1379154592 2.0637737309 0 3.0351770504 -0.6768994099 -1.8491447116 0 2.9648530689 0.2814573685 -1.6664035101 0 3.3495857141 1.1982338591 1.536629027 0 3.6553184067 0.2964310253 1.3144151395 0 3.0856673469 1.5751746771 0.67220808 0 -3.8655536059 0.2477229584 -1.5495302712 0 -3.368178675 -0.5904516291 -1.4644441575 0 -3.8991545892 0.6184357461 -0.6415507793 0 3.8865074796 -1.4226438162 0.6474045277 0 3.6840151627 -1.2319778388 -0.2997681874 0 4.684411724 -1.9648171103 0.6548114191 0 -3.8950782803 1.3662000671 1.0234053208 0 -4.057657675 2.3140926763 0.9430220317 0 -2.9512058284 1.2891432039 1.2729471944 0 -2.0476335481 1.8886769122 -2.7614622293 0 -2.7395164123 1.2926064209 -2.3833013045 0 -1.8814471278 1.5545457964 -3.6515342017 0 -1.2090940429 0.8513721253 1.4330470875 0 -0.451014245 0.8218843254 2.0534504417 0 -0.8084183101 1.021456215 0.5493998221 0 -2.3127252041 -1.6718038978 1.4783420484 0 -1.8933987218 -0.7791943892 1.4749313181 0 -3.2184556606 -1.5145900555 1.7733073903 0 2.5557356828 1.9849393944 -1.027112469 0 2.7501719033 2.7972626161 -1.5100490716 0 1.5789255503 1.8518715239 -1.0824749408 0 -0.0331647339 1.2087676868 -1.0191703875 0 0.1301766801 0.2445223704 -1.138193365 0 -0.4874607102 -1.8099925367 -1.2291465933 0 -0.7105141806 1.4587806291 -1.6890312664 0 0.636742471 -1.6733774312 -0.1440245513 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:.4336,-1.5055,-1.0928;2.2189,-1.8593,1.2907;2.1203,-1.0027,-1.7565;-2.2935,-2.0732,-1.2036;-2.6396,-2.9381,-1.4566;1.0915,.5392,2.9134;1.2462,.6326,3.8609;-2.3538,-2.0327,-.217;1.9134,.8547,2.4622;1.269,-1.928,1.5145;1.1001,-1.1379,2.0638;3.0352,-.6769,-1.8491;2.9649,.2815,-1.6664;3.3496,1.1982,1.5366;3.6553,.2964,1.3144;3.0857,1.5752,.6722;-3.8656,.2477,-1.5495;-3.3682,-.5905,-1.4644;-3.8992,.6184,-.6416;3.8865,-1.4226,.6474;3.684,-1.232,-.2998;4.6844,-1.9648,.6548;-3.8951,1.3662,1.0234;-4.0577,2.3141,.943;-2.9512,1.2891,1.2729;-2.0476,1.8887,-2.7615;-2.7395,1.2926,-2.3833;-1.8814,1.5545,-3.6515;-1.2091,.8514,1.433;-.451,.8219,2.0535;-.8084,1.0215,.5494;-2.3127,-1.6718,1.4783;-1.8934,-.7792,1.4749;-3.2185,-1.5146,1.7733;2.5557,1.9849,-1.0271;2.7502,2.7973,-1.51;1.5789,1.8519,-1.0825;-.0332,1.2088,-1.0192;.1302,.2445,-1.1382;-.4875,-1.81,-1.2291;-.7105,1.4588,-1.689;.6367,-1.6734,-.144; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/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 CONF64 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 1283.2947423534 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) -0.0448983981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.999012 0.000000 1.881066 3.166832 0.000000 2.787697 5.160343 4.575293 0.000000 3.410166 5.684809 5.147148 0.965313 0.000000 4.545678 3.107575 5.024257 5.935649 6.716320 0.000000 5.456353 3.709697 5.915513 6.745424 7.491723 0.964665 0.000000 2.968935 4.818034 4.842415 0.989276 1.561383 5.318265 6.057568 0.000000 4.516430 2.971755 4.614015 6.301429 7.104332 0.989298 1.565576 5.807241 0.000000 2.770301 0.978351 3.504289 4.483324 5.012464 2.841738 3.473205 4.016698 3.009424 0.000000 3.247091 1.539408 3.956424 4.802813 5.442357 1.880046 2.527037 4.234666 2.188728 0.976979 0.000000 2.833177 3.452982 0.975516 5.546232 6.121314 5.285686 6.125374 5.791660 4.710773 3.999826 4.389524 0.000000 3.151107 3.726105 1.539562 5.779999 6.466812 4.954833 5.799010 5.978654 4.298734 4.227961 4.405233 0.978155 0.000000 4.767313 3.269167 4.147209 7.074970 7.870141 2.725599 3.185347 6.785504 1.742775 3.755360 3.285663 3.883097 3.353791 0.000000 4.406972 2.590562 3.670696 6.880669 7.600453 3.031330 3.521572 6.624192 2.159448 3.268439 3.024556 3.367500 3.059779 0.977804 0.000000 4.431634 3.595761 3.670893 6.764936 7.594750 3.173790 3.799996 6.587525 2.257708 4.035094 3.638643 3.381066 2.675333 0.979265 1.540168 0.000000 4.665263 7.037581 6.118596 2.824501 3.414788 6.676410 7.453312 3.043213 7.061041 6.362818 6.295542 6.968843 6.831490 7.904814 8.047861 7.417393 0.000000 3.927927 6.357413 5.511719 1.849753 2.458076 6.350571 7.151821 2.159860 6.738072 5.671538 5.719590 6.415484 6.395960 7.571935 7.605138 7.134939 0.978345 0.000000 4.846349 6.877780 6.332874 3.184193 3.859973 6.127806 6.837237 3.097854 6.593525 6.151628 5.949476 7.156894 6.948272 7.591105 7.810221 7.171405 0.981317 1.555795 0.000000 3.867572 1.839931 3.012352 6.483942 7.022381 4.098254 4.639168 6.329389 3.517475 2.803318 3.138653 2.741105 3.017800 2.819221 1.858378 3.103043 8.228675 7.601508 8.151316 0.000000 3.356959 2.251591 2.149324 6.103670 6.651130 4.492510 5.170196 6.091266 3.888109 3.099721 3.503099 1.769087 2.162261 3.064331 2.223161 3.030324 7.794062 7.176452 7.813150 0.987164 0.000000 4.618980 2.548353 3.648891 7.221925 7.684198 4.927519 5.370929 7.092356 4.346781 3.522141 3.939049 3.263204 3.659326 3.544609 2.570477 3.884305 9.102547 8.439451 9.057117 0.964706 1.564950 0.000000 5.609112 6.917839 7.037356 4.399355 5.123790 5.396434 5.918023 3.932753 6.005837 6.144960 5.683744 7.775232 7.447845 7.264762 7.631355 6.992698 2.805684 3.208661 1.825170 8.274787 8.120590 9.210819 0.000000 6.237377 7.545447 7.513699 5.193151 5.945932 5.791890 6.282759 4.810741 6.331762 6.833383 6.306749 8.188439 7.762497 7.514304 7.981159 7.186545 3.243394 3.835056 2.326209 8.784096 8.605384 9.737346 0.965088 0.000000 4.986330 6.053380 6.336419 4.227457 5.041503 4.426803 4.974673 3.689367 5.026666 5.312102 4.788449 7.032038 6.682437 6.306962 6.680820 6.073429 3.144355 3.346648 2.239142 7.382372 7.270189 8.323041 0.979339 1.543894 0.000000 4.523368 6.976471 5.171254 4.264238 5.034941 6.624106 7.502243 4.684547 6.636650 6.621985 6.507803 5.766235 5.376554 6.933994 7.188302 6.183781 2.732461 3.093893 3.087988 7.602582 6.974971 8.475894 4.243967 4.236081 4.177600 0.000000 4.423003 6.929589 5.411043 3.594334 4.332134 6.580181 7.437239 3.987363 6.732002 6.452373 6.358199 6.124652 5.837482 7.242370 7.453817 6.583977 1.747832 2.187561 2.198400 7.775729 7.209466 8.657693 3.598109 3.720935 3.662373 0.988437 0.000000 4.611927 7.272783 5.113211 4.395739 5.057294 7.277852 8.189615 4.988708 7.229652 6.981479 6.985973 5.692201 5.389631 7.376158 7.543161 6.585393 3.172205 3.405106 3.742652 7.785489 7.069188 8.604710 5.093647 5.140306 5.046319 0.965137 1.553483 0.000000 3.825328 4.372577 4.969455 4.084239 4.975570 2.753430 3.459948 3.514391 3.287710 3.724576 3.112481 5.578731 5.230032 4.573030 4.897402 4.421283 4.039423 3.890496 3.405091 5.635028 5.593345 6.577992 2.765387 3.239443 1.803394 4.401484 4.135383 5.176821 0.000000 4.012256 3.859947 4.945320 4.731242 5.589962 1.788466 2.486675 4.113919 2.399701 3.287978 2.499386 5.443357 5.079126 3.853998 4.205264 3.870839 4.997020 4.783317 4.381107 5.082221 5.182129 6.007869 3.635774 4.058031 2.660540 5.183688 5.014338 5.927038 0.980028 0.000000 3.259574 4.244199 4.241654 3.854261 4.801581 3.070910 3.916527 3.507631 3.330877 3.734476 3.255568 4.838456 4.437900 4.277250 4.586486 3.935173 3.788172 3.634032 3.336681 5.293917 5.097157 6.253009 3.141815 3.519006 2.277436 3.639991 3.521846 4.368458 0.985039 1.558761 0.000000 3.765737 4.539412 5.528449 2.711909 3.213115 4.305379 4.863472 1.733840 5.021064 3.591049 3.503607 6.376681 6.446510 6.348408 6.286363 6.351013 3.906900 3.308065 3.500843 6.259634 6.270249 7.051524 3.455471 4.383917 3.035960 5.542855 4.886939 6.075439 2.754355 3.164680 3.221727 0.000000 3.540579 4.255801 5.157703 3.001528 3.716371 3.566039 4.188508 2.155448 4.258619 3.364823 3.071898 5.945654 5.881800 5.603830 5.654290 5.565835 3.753841 3.294014 3.233562 5.874193 5.870444 6.733936 2.968723 3.812528 2.331903 5.008828 4.460295 5.632685 1.768834 2.231280 2.296984 0.986204 0.000000 4.642431 5.469634 6.420596 3.166987 3.576807 4.908476 5.376078 2.231017 5.694194 4.513877 4.344690 7.275425 7.300048 7.110176 7.123142 7.106408 3.816508 3.370383 3.293128 7.194207 7.212601 7.994314 3.052724 4.006550 2.860542 5.789403 5.038564 6.374645 3.122673 3.632675 3.706448 0.965437 1.544542 0.000000 4.085444 4.501561 3.105998 6.325686 7.170239 4.445415 5.238005 6.395416 3.723585 4.840093 4.628674 2.826833 1.864919 2.796761 3.089158 1.826588 6.672615 6.474308 6.609206 4.023255 3.485771 4.791733 6.797092 6.908454 6.008395 4.920187 5.509834 5.173144 4.638028 4.459048 3.838128 6.584147 5.804779 7.309606 0.000000 4.904507 5.459873 3.859634 7.018082 7.870635 5.236113 5.982904 7.145006 4.500250 5.802567 5.566014 3.502287 2.529785 3.492626 3.879568 2.523550 7.090101 6.993776 7.050895 4.873754 4.309480 5.577213 7.254356 7.252417 6.521135 5.040883 5.758753 5.251876 5.303215 5.181529 4.478659 7.384847 6.577530 8.062073 0.964833 0.000000 3.547347 4.451353 2.982566 5.515088 6.393727 4.234094 5.102421 5.595116 3.697388 4.596484 4.366574 3.017140 2.174389 3.228341 3.532122 2.329323 5.695067 5.530342 5.632507 4.363470 3.814991 5.218172 5.885179 6.007275 5.136805 3.996534 4.544653 4.320029 3.886117 3.874991 3.008657 5.841149 5.051720 6.519465 0.987385 1.564737 0.000000 2.755056 4.452037 3.173574 3.989266 4.917446 4.144637 5.077833 4.066439 4.004263 4.237252 4.036805 3.695852 3.204204 4.239720 4.459023 3.566809 3.986489 3.815465 3.928990 5.006559 4.504687 5.927005 4.371645 4.611777 3.711499 2.748807 3.031868 3.234973 2.742975 3.124944 1.759692 4.442033 3.692290 5.035940 2.702760 3.242104 1.736786 0.000000 1.776672 3.832573 2.428674 3.354118 4.231089 4.174456 5.136887 3.493493 4.063824 3.612951 3.620016 3.129456 2.883706 4.292882 4.294719 3.712562 4.016848 3.611386 4.077006 4.480828 3.938626 5.370019 4.704609 5.113955 4.049660 3.175075 3.299078 3.475583 2.961957 3.295105 2.081480 4.060337 3.459953 4.773327 2.987428 3.676838 2.164613 0.985198 0.000000 0.979596 3.698201 2.780375 1.825254 2.440521 5.017182 5.906018 2.134784 5.146869 3.259832 3.716909 3.751969 4.060028 5.605521 5.298051 5.276528 3.968419 3.137066 4.228734 4.775257 4.312662 5.506499 5.174364 5.871346 4.683498 4.296776 4.003742 4.373932 3.832870 4.207558 3.359069 3.268208 3.217335 4.069438 4.868611 5.638082 4.207222 3.059965 2.147273 0.000000 3.232820 5.335756 3.751928 3.900794 4.807059 5.027413 5.942535 4.130085 4.947950 5.064701 4.909660 4.314739 3.859395 5.192030 5.425149 4.472135 3.382365 3.363476 3.459888 5.907127 5.336864 6.805868 4.184176 4.343113 3.717902 1.767147 2.150924 2.287285 3.219457 3.805147 2.282852 4.732853 4.051963 5.207542 3.373925 3.714824 2.400826 0.984897 1.576264 3.308493 0.000000 0.984748 2.143915 2.291476 3.141446 3.749256 3.801302 4.661419 3.012961 3.848772 1.793095 2.318579 3.106910 3.399870 4.293049 3.888315 4.149284 5.092813 4.353806 5.106300 3.354132 3.083012 4.136025 5.580262 6.254517 4.863919 5.171565 5.021010 5.391047 3.502660 3.498349 3.135515 3.366220 3.134038 4.308588 4.224413 5.130227 3.767729 3.085679 2.218856 1.568434 3.743335 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:-.3348,.555,1.8011;-2.5145,-1.4394,1.2865;-1.8514,1.644,1.5721;2.3317,-.0316,2.3642;2.6616,-.1649,3.2616;-1.5308,-2.2907,-1.5357;-1.837,-3.1009,-1.9604;2.2274,-.9349,1.9745;-2.244,-1.6178,-1.6676;-1.6219,-1.8396,1.2685;-1.4996,-2.0972,.3341;-2.7157,2.0076,1.3031;-2.6182,2.1636,.3424;-3.4798,-.389,-1.655;-3.7987,-.4466,-.7325;-3.0513,.4904,-1.6997;4.0796,.8192,.3152;3.5243,.5359,1.0692;3.9826,.1089,-.355;-4.0198,-.3958,1.112;-3.6492,.5053,1.271;-4.8394,-.4499,1.6179;3.7442,-1.1579,-1.6471;3.9761,-.7803,-2.5045;2.7688,-1.245,-1.6617;2.5965,2.8352,-.7814;3.1767,2.1543,-.361;2.5624,3.5656,-.1515;1.001,-1.2333,-1.3054;.1489,-1.6778,-1.4972;.7662,-.2897,-1.1483;1.9236,-2.3589,1.0331;1.5667,-1.9671,.2014;2.7746,-2.7372,.7788;-2.2184,2.1008,-1.4781;-2.2783,2.8648,-2.0644;-1.2563,1.9298,-1.3365;.2793,1.3566,-.7622;.0792,1.1568,.1815;.5755,.4082,2.1319;1.0739,1.9385,-.7587;-.7048,-.3394,1.6202; 0.4329256 0.2316118 0.2152884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.78D-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= 868 862 868 868 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75410885323 -1070.78023965825 -0.026130805024 -1070.78034489177 -0.000105233524 -1070.78036351224 -0.000018620462 -1070.78037356689 -0.000010054659 -1070.78037364937 -0.000000082479 -1070.78037367035 -0.000000020977 -1070.78037367087 -0.000000000523 -1070.78037367 8 1.066989125944e+03 -5.098245642396e+03 1.677212129032e+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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1.90577 1.91298 1.93248 1.95034 1.97493 2.01903 2.03257 2.05875 2.06563 2.07459 2.10249 2.11807 2.13439 2.15851 2.18500 2.19078 2.21247 2.22160 2.23434 2.24939 2.26247 2.28643 2.29252 2.30411 2.31664 2.32007 2.34013 2.35063 2.35137 2.38843 2.39649 2.42533 2.69526 2.72230 2.72701 2.73409 2.74117 2.74784 2.76085 2.77030 2.77945 2.78829 2.79714 2.80027 2.81186 2.82341 2.83974 2.86051 2.88156 2.88618 2.89831 2.90188 2.91112 2.95901 2.97635 3.01506 3.04389 3.05812 3.07584 3.08816 3.10411 3.12448 3.14508 3.15280 3.16372 3.17591 3.18418 3.19505 3.21039 3.22434 3.22647 3.23058 3.24640 3.25501 3.26111 3.26846 3.28140 3.29963 3.30387 3.32123 3.32422 3.33011 3.33979 3.34200 3.35069 3.36016 3.36351 3.36655 3.37273 3.37847 3.38508 3.39364 3.39934 3.41045 3.41579 3.41696 3.43350 3.44451 3.45311 3.45760 3.46551 3.46768 3.47956 3.48494 3.48741 3.49182 3.50109 3.50463 3.51026 3.51299 3.51995 3.52253 3.54306 3.54667 3.55172 3.55562 3.56008 3.56997 3.57870 3.59415 3.59880 3.60900 3.61904 3.62552 3.63866 3.63981 3.64661 3.67343 3.67551 3.70251 3.77972 3.82948 3.83556 3.84259 3.85181 3.85442 3.87316 3.93626 3.95417 3.96260 3.97314 3.97607 3.99241 4.02042 4.03431 4.04343 4.04574 4.05291 4.07030 4.07067 4.07959 4.10954 4.12919 4.13590 4.14127 4.15513 4.16238 4.16539 4.17386 4.17615 4.18627 4.19230 4.20324 4.20869 4.21344 4.24276 4.25125 4.26562 4.26808 4.28550 4.31114 4.32100 4.34087 4.34409 4.34537 4.35451 4.36896 4.37803 4.38878 4.40000 4.40465 4.41353 4.42835 4.43883 4.46669 4.47758 4.64230 4.64672 4.64951 4.65326 4.65644 4.66297 4.66988 4.73038 4.74639 4.75067 4.76919 4.78778 4.79406 4.80971 4.84294 4.85216 4.86576 4.86923 4.88159 4.88430 4.89830 4.90074 4.90997 4.92156 4.94150 4.95975 4.97551 4.99122 5.03502 5.03890 5.04357 5.04530 5.04614 5.05248 5.05502 5.08177 5.10375 5.14314 5.15206 5.15714 5.16826 5.17335 5.18073 5.19453 5.20092 5.21077 5.22004 5.22235 5.22929 5.23788 5.25822 5.26751 5.27087 5.27889 5.28143 5.28637 5.28969 5.29189 5.29609 5.29983 5.31128 5.32443 5.33368 5.33629 5.34859 5.35443 5.36025 5.36496 5.36932 5.37816 5.38488 5.38711 5.39329 5.39854 5.40513 5.41060 5.41656 5.41783 5.42290 5.42909 5.43411 5.43796 5.44692 5.45480 5.45822 5.46538 5.47218 5.48589 5.49109 5.49723 5.50406 5.51978 5.52832 5.53484 5.55234 5.55643 5.56414 5.57603 5.58114 5.58159 5.58415 5.59308 5.59477 5.59659 5.59864 5.60263 5.60779 5.60969 5.61833 5.62487 5.63470 5.64386 5.66045 5.67101 5.68678 5.69012 5.69676 5.71418 5.71812 5.73562 5.74672 5.75376 5.76322 5.77043 5.78303 5.79808 5.82021 5.83297 5.85769 5.88319 5.88601 5.89459 5.90811 5.91484 5.92948 5.95519 5.97593 5.98180 6.00548 6.02882 6.93670 6.94918 6.95458 6.96304 6.97053 6.97675 6.98180 6.98659 6.99618 7.00276 7.01090 7.01593 7.02102 7.02588 7.03552 7.04478 7.04920 7.05106 7.06595 7.07891 7.08707 7.09691 7.11590 7.11870 7.13369 7.15215 7.16625 7.20432 14.36345 14.37078 14.37411 14.37498 14.37623 14.37682 14.38373 14.38715 14.39029 14.39167 14.39382 14.39739 14.39957 14.40366 14.40560 14.40975 14.41051 14.41445 14.41720 14.42122 14.42575 14.43220 14.43953 14.44767 14.45205 14.45408 14.46108 14.46368 14.47140 14.47410 14.48045 14.48754 14.49316 14.50266 14.50813 14.51960 14.52840 14.53336 14.54606 14.55077 14.56235 14.57273 14.67023 14.67202 14.67632 14.67841 14.68166 14.68253 14.69183 14.69342 14.69969 14.70897 14.71318 14.71599 14.72960 14.74441 15.05273 15.05869 15.06160 15.06728 15.06842 15.07019 15.07137 15.07553 15.07759 15.08535 15.08707 15.09744 15.11458 15.11902 50.01054 50.02219 50.02603 50.03424 50.04247 50.04347 50.04987 50.05765 50.07042 50.07702 50.09764 50.10759 50.12869 50.13069 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 -0.866226 0.410782 0.368394 -0.803792 0.295773 -0.782073 0.305172 0.523622 0.481376 -0.812985 0.389260 -0.766763 0.391429 -0.810670 0.385436 0.404486 -0.856994 0.418160 0.448416 -0.741206 0.433632 0.323056 -0.761518 0.294406 0.451097 -0.829185 0.508230 0.296917 -0.875028 0.421628 0.457857 -0.799189 0.487981 0.296585 -0.767303 0.319540 0.466856 -0.982690 0.499378 0.427830 0.506876 0.441445 -0.00000 -1.0497 0.3088 -0.7712 1.3387 -101.0286 -90.3283 -87.8525 -1.3821 4.9553 1.6716 -7.9588 2.7415 5.2173 -1.3821 4.9553 1.6716 -118.5483 21.0001 9.3674 -7.8073 -43.9835 50.7992 46.2930 -4.6153 -47.1706 17.9991 -4082.8871 -1378.8574 -1041.5211 -46.8377 -289.1272 69.1127 66.3965 48.0025 -15.5073 -912.8469 -693.1782 -463.2424 -76.2526 207.2984 -25.7453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7803737 RMSD=7.406e-09 Dipole=0.4273159,0.3006949,0.0660782 Quadrupole=-5.3155206,2.3305145,2.9850061,4.0013571,-1.0099042,2.2250884 PG=C01 [X(H28O14)] 0 0.4335671911 -1.5054660609 -1.0928413494 0 2.2189302088 -1.8593142937 1.2907156458 0 2.1203423287 -1.0026550909 -1.7564536072 0 -2.2934573719 -2.0731973687 -1.203627643 0 -2.6396355197 -2.9380681075 -1.4565879845 0 1.0914608195 0.5391889528 2.9133726782 0 1.2462443907 0.6326025853 3.8609460693 0 -2.3538269849 -2.0326849845 -0.2170269021 0 1.9133997243 0.8546698329 2.4621541069 0 1.2689907921 -1.9280039432 1.5144742734 0 1.1001173591 -1.1379154592 2.0637737309 0 3.0351770504 -0.6768994099 -1.8491447116 0 2.9648530689 0.2814573685 -1.6664035101 0 3.3495857141 1.1982338591 1.536629027 0 3.6553184067 0.2964310253 1.3144151395 0 3.0856673469 1.5751746771 0.67220808 0 -3.8655536059 0.2477229584 -1.5495302712 0 -3.368178675 -0.5904516291 -1.4644441575 0 -3.8991545892 0.6184357461 -0.6415507793 0 3.8865074796 -1.4226438162 0.6474045277 0 3.6840151627 -1.2319778388 -0.2997681874 0 4.684411724 -1.9648171103 0.6548114191 0 -3.8950782803 1.3662000671 1.0234053208 0 -4.057657675 2.3140926763 0.9430220317 0 -2.9512058284 1.2891432039 1.2729471944 0 -2.0476335481 1.8886769122 -2.7614622293 0 -2.7395164123 1.2926064209 -2.3833013045 0 -1.8814471278 1.5545457964 -3.6515342017 0 -1.2090940429 0.8513721253 1.4330470875 0 -0.451014245 0.8218843254 2.0534504417 0 -0.8084183101 1.021456215 0.5493998221 0 -2.3127252041 -1.6718038978 1.4783420484 0 -1.8933987218 -0.7791943892 1.4749313181 0 -3.2184556606 -1.5145900555 1.7733073903 0 2.5557356828 1.9849393944 -1.027112469 0 2.7501719033 2.7972626161 -1.5100490716 0 1.5789255503 1.8518715239 -1.0824749408 0 -0.0331647339 1.2087676868 -1.0191703875 0 0.1301766801 0.2445223704 -1.138193365 0 -0.4874607102 -1.8099925367 -1.2291465933 0 -0.7105141806 1.4587806291 -1.6890312664 0 0.636742471 -1.6733774312 -0.1440245513