Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF120 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5681,-1.5212,.5977;-.4273,3.1175,-.3501;2.1183,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.4681,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.597,-2.5953,-.9053;-2.3534,-2.2948,-1.787;-1.826,-2.3508,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2848;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6886;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.4141,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372117/Gau-109990.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372117/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF120/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF120 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 17 17 17 17 18 20 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 16 30 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 22 35 13 15 16 25 18 19 37 43 23 21 22 24 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.7831 1.7269 0.9757 0.9833 0.9662 0.9851 1.7492 0.962 0.9844 1.8439 1.8811 0.9813 1.7611 0.9829 1.7944 1.7596 0.9846 1.6817 1.7464 0.9628 0.9628 0.978 1.844 0.9931 0.9627 1.7575 1.8497 1.6878 0.9623 0.9917 1.8075 1.7766 0.9769 0.9781 0.9754 0.9798 1.675 1.8061 0.9855 0.9809 1.7519 0.9626 0.9942 1.8549 1.7277 0.9634 0.9816 0.9809 0.9619 0.9745 0.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 30 30 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 18 19 19 37 21 21 21 22 22 24 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 36 28 28 39 3 3 42 4 1 32 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 42 43 44 30 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 22 22 7 13 13 16 25 25 19 37 43 37 43 43 22 24 31 24 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 36 37 37 39 40 40 42 44 44 41 17 41 87.3741 107.0625 130.2975 108.7364 111.3734 109.0852 106.0145 122.4415 121.2113 111.8696 98.4707 94.3849 95.4508 103.3978 96.3619 104.4145 101.6441 105.5569 97.8129 104.0727 96.8507 103.7136 101.536 92.0411 105.6364 109.9411 94.3266 113.4739 114.3414 116.6902 106.2242 122.8369 116.155 113.9184 96.3982 98.2965 100.3388 100.3712 103.7031 105.0815 99.4531 107.7999 101.137 104.8898 123.944 104.8713 95.8889 121.5009 105.9483 120.012 115.4359 97.6913 100.7533 112.8383 100.3847 102.9952 103.9537 96.3434 103.8451 104.5605 97.1491 95.7777 102.9949 163.9975 158.79 164.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 1 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 1 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 45 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 45 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 32 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 32 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 3 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4786 171.8847 181.1128 178.4415 167.0274 173.5282 173.5388 169.3646 170.6827 172.7479 178.834 186.0701 169.6554 173.6802 176.2075 172.0315 180.6918 173.717 175.6382 175.0052 186.0171 179.3733 183.1339 182.1442 183.7287 179.912 177.6823 188.8035 177.775 176.1221 172.7965 183.3366 177.1681 172.0815 192.9446 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 30 30 43 43 45 45 16 16 16 43 43 43 45 45 45 16 16 16 30 30 30 43 43 43 16 30 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 2 11 11 11 2 2 22 22 7 7 13 13 5 8 27 15 15 16 16 19 19 37 37 43 43 18 18 19 19 43 43 18 19 37 21 21 22 22 31 31 21 21 21 22 22 22 24 24 24 27 27 27 28 28 28 27 27 34 34 9 9 30 30 31 31 33 34 45 3 44 3 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 41 41 41 41 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 43 43 43 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 44 44 44 42 42 44 44 15 25 15 25 15 25 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 17 17 17 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 21 24 31 21 24 31 36 37 36 37 42 44 42 44 41 41 41 18 24 18 24 24 25 24 25 24 25 11 36 11 36 11 36 1 1 1 18 25 18 25 18 25 9 30 39 9 30 39 9 30 39 33 44 45 33 44 45 39 40 39 40 28 40 28 40 28 40 41 41 41 4 4 32 32 20.3918 -80.3224 128.3295 27.6153 -94.3832 164.9026 173.0276 62.5051 -60.9455 66.5876 -43.935 -167.3856 -55.2544 -165.777 70.7724 -49.6242 62.1271 163.3105 -147.7722 -36.021 65.1624 92.6778 -155.571 -54.3876 -41.1621 51.9047 173.5446 -128.0662 128.2148 93.4446 -10.2745 -2.4144 -106.1334 -98.5851 151.8245 31.8133 -77.7771 131.1895 21.599 4.452 -100.294 101.2934 -3.4526 -14.2916 94.0935 -117.81 82.2073 -169.4076 -21.3111 -102.7556 115.7261 15.8193 149.4842 7.9659 -91.9409 20.2957 -86.5992 126.5891 19.6942 3.2152 -100.2329 100.9051 -2.543 172.7066 58.1016 -54.7986 -122.7728 -21.095 -18.9869 82.6909 162.2808 -92.2394 37.0145 142.4942 -81.804 23.6758 -44.055 -147.3495 -163.0784 93.627 60.9083 -42.3863 15.519 124.8425 -99.3694 -163.4029 95.015 -29.8865 -131.4686 69.1921 -32.3899 96.1583 -160.5416 -53.6435 -14.1705 89.1295 -163.9723 -128.7473 -25.4473 81.4509 -147.5405 -23.3041 90.725 104.1321 -131.6315 -17.6024 -44.819 61.672 59.8673 166.3583 42.6872 -61.8101 -62.4751 -166.9725 -173.0308 82.4718 166.2283 52.7623 -52.3769 -54.3417 43.3053 59.8555 -38.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1460.3839283022 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.11D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00001 0.00001 0.00007 0.00032 0.00059 0.00076 0.00103 0.00171 0.00204 0.00260 0.00299 0.00393 0.00425 0.00467 0.00501 0.00599 0.00638 0.00746 0.00797 0.00899 0.00938 0.01036 0.01162 0.01217 0.01332 0.01455 0.01552 0.01750 0.01819 0.02045 0.02131 0.02228 0.02490 0.02536 0.02705 0.03031 0.03226 0.03329 0.03385 0.03442 0.03611 0.03710 0.03805 0.03969 0.04192 0.04402 0.04425 0.04468 0.04623 0.04667 0.04784 0.04832 0.04997 0.05044 0.05172 0.05264 0.05359 0.05382 0.05584 0.05603 0.05710 0.05717 0.05899 0.06046 0.06076 0.06117 0.06236 0.06274 0.06345 0.06430 0.06574 0.06614 0.06666 0.06745 0.06875 0.06996 0.07047 0.07105 0.07200 0.07294 0.07485 0.07631 0.07745 0.07800 0.07918 0.08022 0.08475 0.08715 0.08976 0.09409 0.09482 0.10032 0.11032 0.11547 0.11942 0.15253 0.23650 0.34261 0.38949 0.40698 0.43967 0.44342 0.45700 0.47020 0.47133 0.47940 0.48298 0.48941 0.49057 0.49607 0.49831 0.50139 0.50553 0.51213 0.51523 0.52370 0.52830 0.53314 0.54494 0.54766 0.54923 0.54935 0.55004 0.55024 0.55878 0.60974 0.74232 -8.03808113e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.39127 3.33796 1.84795 1.85417 1.84680 1.86369 3.37505 1.82355 1.86292 3.46458 3.52689 1.85702 3.36360 1.86218 3.45410 3.33996 1.85797 3.28753 3.43026 1.82624 1.82456 1.85248 3.52074 1.87185 1.82424 3.41644 3.50606 3.29215 1.82326 1.87035 3.40737 3.45464 1.85057 1.85137 1.84967 1.85470 3.25596 3.43885 1.86087 1.85143 3.33705 1.82406 1.87467 3.50868 3.39733 1.83402 1.85510 1.85854 1.82354 1.84777 1.84966 1.39718 1.91935 2.29944 1.88173 1.97040 1.90699 1.85674 2.14541 2.19814 1.87870 1.74645 1.58633 1.67759 1.81242 1.72965 1.79778 1.75430 1.82090 1.68230 1.82052 1.78538 1.82219 1.84529 1.59951 1.84812 1.95429 1.62296 1.98673 2.03898 1.97400 1.86203 2.13569 2.12513 2.07646 1.69301 1.51508 1.77615 1.78395 1.82674 1.84513 1.77068 1.91284 1.72985 1.79779 2.08108 1.85178 1.73112 2.19811 1.85088 2.07873 2.02944 1.65174 1.76521 1.99956 1.70439 1.82705 1.80235 1.69806 1.92312 1.83708 1.71336 1.62679 1.80705 2.88770 2.75864 2.87143 2.98508 3.08791 2.94825 3.09300 3.02627 2.92350 3.01690 2.98701 3.02312 2.99969 3.03833 3.08292 3.13507 2.92197 3.01803 3.02694 2.98498 3.18892 3.05130 3.05337 3.05995 3.24218 3.01465 3.24721 3.19860 3.19110 3.12347 3.17537 3.28483 3.15785 3.05252 3.06825 3.23476 3.11188 2.96773 3.38183 0.52386 -1.29894 2.36006 0.53726 -1.40399 3.05639 3.04998 1.17751 -1.11955 1.16785 -0.70463 -3.00169 -0.94422 -2.81669 1.16943 -0.91744 1.03839 2.75412 -2.47825 -0.52242 1.19331 1.71256 -2.61481 -0.89907 -0.79383 0.70062 2.84802 -2.33213 2.12971 1.58545 -0.23590 -0.01827 -1.83962 -1.56970 2.74356 0.63486 -1.33506 2.37639 0.40647 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1.82354 1.86295 3.46455 3.52673 1.85705 3.36321 1.86217 3.45361 3.33990 1.85801 3.28748 3.43020 1.82624 1.82455 1.85247 3.52052 1.87187 1.82424 3.41688 3.50606 3.29198 1.82326 1.87038 3.40733 3.45457 1.85058 1.85138 1.84968 1.85472 3.25599 3.43850 1.86087 1.85140 3.33699 1.82406 1.87468 3.50894 3.39734 1.83404 1.85507 1.85854 1.82354 1.84777 1.84967 1.39698 1.91901 2.29971 1.88183 1.97062 1.90696 1.85685 2.14520 2.19871 1.87828 1.74642 1.58622 1.67761 1.81244 1.73020 1.79773 1.75431 1.82095 1.68231 1.82055 1.78575 1.82221 1.84526 1.59974 1.84820 1.95443 1.62310 1.98636 2.03928 1.97385 1.86201 2.13575 2.12508 2.07660 1.69321 1.51471 1.77591 1.78401 1.82677 1.84515 1.77071 1.91292 1.72969 1.79792 2.08036 1.85188 1.73115 2.19865 1.85091 2.07869 2.02931 1.65157 1.76538 1.99974 1.70398 1.82677 1.80228 1.69828 1.92315 1.83713 1.71359 1.62657 1.80710 2.88756 2.75877 2.87119 2.98529 3.08831 2.94854 3.09312 3.02665 2.92341 3.01672 2.98713 3.02347 2.99967 3.03812 3.08309 3.13473 2.92155 3.01783 3.02706 2.98518 3.18915 3.05127 3.05338 3.05982 3.24219 3.01459 3.24743 3.19841 3.19073 3.12342 3.17561 3.28454 3.15795 3.05258 3.06823 3.23460 3.11180 2.96763 3.38181 0.52411 -1.29867 2.36044 0.53766 -1.40393 3.05647 3.05015 1.17764 -1.12019 1.16841 -0.70410 -3.00193 -0.94377 -2.81628 1.16907 -0.91736 1.03853 2.75419 -2.47817 -0.52228 1.19338 1.71223 -2.61506 -0.89940 -0.79443 0.69973 2.84745 -2.33290 2.12886 1.58521 -0.23622 -0.01838 -1.83981 -1.56893 2.74428 0.63504 -1.33493 2.37652 0.40654 0.04004 -1.80461 1.78624 -0.05841 -0.17721 1.71387 -2.01759 1.54255 -2.84956 -0.29784 -1.90559 1.79967 0.27899 2.53827 -0.03966 -1.56033 0.27623 -1.55498 2.07131 0.24011 0.09899 -1.71094 1.89590 0.08597 2.90108 0.82628 -1.05989 -2.20258 -0.38616 -0.37568 1.44074 2.70621 -1.70701 0.48079 2.35076 -1.51524 0.35473 -0.53976 -2.28995 -2.66613 1.86687 1.25271 -0.49748 0.35662 2.26779 -1.65842 -2.81069 1.64622 -0.37539 -2.20165 1.28523 -0.54104 1.82744 -2.69692 -0.62291 -0.13337 1.62545 -2.58372 -2.20901 -0.45019 1.62382 -2.55897 -0.44076 1.56631 1.80032 -2.36466 -0.35758 -0.80483 1.10285 1.07952 2.98720 0.64933 -1.29786 -1.15275 -3.09994 3.09185 1.14466 3.01270 1.07097 -0.75286 -0.80189 0.86159 0.91395 -0.81759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000050 0.001658 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.958421e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 17 17 17 17 18 20 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 16 30 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 22 35 13 15 16 25 18 19 37 43 23 21 22 24 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.7946 1.7664 0.9779 0.9812 0.9773 0.9862 1.786 0.965 0.9858 1.8334 1.8664 0.9827 1.7799 0.9854 1.8278 1.7674 0.9832 1.7397 1.8152 0.9664 0.9655 0.9803 1.8631 0.9905 0.9653 1.8079 1.8553 1.7421 0.9648 0.9897 1.8031 1.8281 0.9793 0.9797 0.9788 0.9815 1.723 1.8198 0.9847 0.9797 1.7659 0.9653 0.992 1.8567 1.7978 0.9705 0.9817 0.9835 0.965 0.9778 0.9788 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 16 16 16 30 30 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 18 19 19 37 21 21 21 22 22 24 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 36 28 28 39 3 3 42 4 1 32 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 42 43 44 30 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 22 22 7 13 13 16 25 25 19 37 43 37 43 43 22 24 31 24 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 36 37 37 39 40 40 42 44 44 41 17 41 80.0528 109.9708 131.7482 107.815 112.8954 109.2622 106.3833 122.9231 125.9443 107.6416 100.0641 90.8901 96.1189 103.8441 99.1015 103.0054 100.5139 104.3298 96.3885 104.3079 102.2947 104.4038 105.7275 91.6449 105.8893 111.9725 92.9886 113.8314 116.8252 113.102 106.6865 122.3662 121.7608 118.9721 97.0022 86.8078 101.7658 102.2126 104.6647 105.7179 101.4527 109.5975 99.113 103.0057 119.2374 106.0992 99.1857 125.9425 106.0474 119.1024 116.2786 94.6378 101.1393 114.5664 97.6546 104.6822 103.2669 97.2919 110.1869 105.2571 98.1684 93.208 103.5363 165.4528 158.0585 164.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 1 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 45 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 32 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 3 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0328 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 176.9239 168.9225 177.216 173.3927 167.5044 172.8556 171.1429 173.2118 171.8698 174.0836 176.6383 179.6261 167.4163 172.9203 173.4308 171.0265 182.7116 174.8264 174.945 175.3221 185.7633 172.7268 186.0513 183.2661 182.8367 178.9618 181.9351 188.2072 180.9315 174.8968 175.7977 185.3383 178.2979 170.0385 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 30 30 43 43 45 45 16 16 16 43 43 43 45 45 45 16 16 16 30 30 30 43 43 43 16 30 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 2 11 11 11 2 2 22 22 7 7 13 13 5 8 27 15 15 16 16 19 19 37 37 43 43 18 18 19 19 43 43 18 19 37 21 21 22 22 31 31 21 21 21 22 22 22 24 24 24 27 27 27 28 28 28 27 27 34 34 9 9 30 30 31 31 33 34 45 3 44 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 41 41 41 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 43 43 43 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 44 44 44 42 42 44 15 25 15 25 15 25 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 17 17 17 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 21 24 31 21 24 31 36 37 36 37 42 44 42 44 41 41 41 18 24 18 24 24 25 24 25 24 25 11 36 11 36 11 36 1 1 1 18 25 18 25 18 25 9 30 39 9 30 39 9 30 39 33 44 45 33 44 45 39 40 39 40 28 40 28 40 28 40 41 41 41 4 4 32 30.0151 -74.4239 135.2217 30.7827 -80.4427 175.1183 174.7511 67.4664 -64.1458 66.9127 -40.3721 -171.9842 -54.1 -161.3847 67.0032 -52.5652 59.4952 157.7994 -141.993 -29.9326 68.3716 98.1222 -149.8173 -51.5131 -45.4831 40.1426 163.1793 -133.6211 122.0232 90.8396 -13.5161 -1.0466 -105.4023 -89.9372 157.1947 36.375 -76.4931 136.157 23.2889 2.3031 -103.3814 102.3188 -3.3657 -10.1461 98.1991 -115.6098 88.3815 -163.2733 -17.0822 -109.1872 103.1124 15.9719 145.4257 -2.2746 -89.4151 15.8549 -89.0775 118.7015 13.7691 5.6613 -98.0372 108.5939 4.8954 166.2619 47.4112 -60.6838 -126.1732 -22.087 -21.5043 82.5819 155.0651 -97.7922 27.5448 134.6875 -86.8255 20.3172 -30.9298 -131.2377 -152.7676 106.9244 71.7626 -28.5453 20.4169 129.9052 -95.0257 -161.0548 94.312 -21.5313 -126.1645 73.6093 -31.0239 104.6985 -154.5175 -35.7312 -7.6454 93.1385 -148.0752 -126.5633 -25.7794 93.007 -146.6258 -25.2577 89.7301 103.1445 -135.4873 -20.4996 -46.0933 63.1985 61.8638 171.1556 37.2077 -74.3481 -66.0634 -177.6192 177.1571 65.6013 172.5713 61.3132 -43.1764 -45.9991 49.3202 52.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0502663429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.568,-1.5212,.5976;-.4273,3.1175,-.3501;2.1184,.8265,2.0068;3.6623,.3642,-.9321;4.3828,.798,-1.3992;1.468,1.9871,-.7262;1.4055,1.8539,.244;2.9124,1.0018,-.9375;.8335,1.3292,-1.0877;-1.3379,3.3714,-.1504;-1.461,3.1201,.7936;1.2837,1.3478,1.9613;.5988,.6826,1.8366;-2.5971,-2.5953,-.9053;-2.3534,-2.2948,-1.7869;-1.826,-2.3509,-.3556;-2.3063,-.007,2.1545;-2.9728,-.1084,1.4254;-2.7037,-.4191,2.9285;-2.6204,1.492,-1.5441;-2.9563,1.8759,-2.3601;-2.2085,2.2375,-1.0362;-3.9516,-.3301,.0684;-3.5887,.3569,-.5237;-3.5771,-1.1618,-.2847;2.7826,-2.2664,-1.3637;3.1107,-1.3483,-1.3359;1.9959,-2.2385,-1.947;-.2814,.0605,-1.5811;-.3671,-.4536,-.7447;-1.1456,.5121,-1.6887;1.9269,-2.3779,1.157;2.0265,-3.2702,1.5041;2.2441,-2.414,.2155;-1.6509,2.6327,2.4598;-.7283,2.5855,2.7332;-1.924,1.6929,2.3851;.5352,-2.1121,-3.0017;.17,-1.3028,-2.5845;.8858,-1.812,-3.8456;3.5368,-.1838,1.8421;3.7489,.0541,.9213;-1.0227,-1.0408,1.3149;3.0489,-1.0229,1.745;.2984,-1.8481,.9284; 0.000000 4.736625 0.000000 3.835936 4.157388 0.000000 4.877571 4.964301 3.351773 0.000000 5.820389 5.442285 4.090129 0.962010 0.000000 4.266895 2.238691 3.039541 2.736934 3.219142 0.000000 3.925770 2.304116 2.161231 2.948818 3.560838 0.981304 0.000000 4.564623 3.996828 3.054509 0.984370 1.554655 1.761085 2.095877 0.000000 3.595777 2.309109 3.388115 2.992858 3.602306 0.982941 1.541470 2.109791 0.000000 5.008945 0.966156 4.803663 5.886923 6.395980 3.181366 3.159829 4.929394 3.124784 0.000000 4.730457 1.541572 4.420834 6.067997 6.659617 3.488919 3.181502 5.158464 3.465755 0.984574 0.000000 3.676889 3.376658 0.985113 3.872546 4.604293 2.768575 1.794402 3.342926 3.082086 3.927672 3.469530 0.000000 2.784516 3.429755 1.535818 4.141512 4.980216 3.004186 2.135200 3.626336 3.004146 3.863709 3.357334 0.962826 0.000000 2.743951 6.136115 6.513382 6.923795 7.776684 6.128252 6.094035 6.579832 5.215724 6.144622 6.069776 6.230972 5.336313 0.000000 3.077667 5.921698 6.643135 6.632437 7.422370 5.836325 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0.3250057 0.2453801 0.2055503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.25D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 8.27115060e-01 9.74632576e-01 5.40708241e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000486247 -0.000355498 -0.000602541 0.004385898 -0.000900813 -0.001188223 0.000964194 -0.000617388 0.000094951 0.000431253 -0.003016933 0.001461616 0.002408762 0.001042670 -0.001509569 -0.000274957 0.002291903 -0.000687471 -0.000066203 0.000398886 0.001405682 -0.001642012 0.001887348 -0.000096001 -0.001176369 -0.001154638 -0.001066577 -0.001444537 0.001956188 -0.000719712 -0.000447097 0.000155671 0.001697736 -0.000236364 0.003308857 0.001202313 -0.003663578 -0.002345140 0.000134106 -0.002799717 -0.001487215 0.000564960 0.000351023 0.000203060 -0.003253952 0.002888258 0.000963693 0.001846529 0.001923596 0.000870280 -0.000536828 -0.000367640 -0.000421369 0.000044762 -0.000881164 -0.000996502 0.002436103 -0.000800094 -0.001807628 0.000765198 -0.001476361 0.000999617 -0.002223868 0.000027318 0.000711343 -0.000226286 -0.002191807 0.000056330 0.000862081 0.000979971 0.002288250 -0.001838820 0.000401872 -0.002075522 -0.000814860 0.000983447 -0.001886884 0.000018368 0.001560764 0.003155196 0.000416204 -0.001499886 -0.000370283 -0.001562337 0.000844758 0.000233694 -0.001214661 -0.000426614 -0.001441214 0.000824554 -0.000989475 0.000370605 0.000031405 0.000659054 0.001287328 0.001261986 0.000253161 -0.002346415 0.001360440 0.000141691 -0.000332314 -0.000233538 -0.001456212 0.002091855 -0.000135673 0.003449961 0.000075655 0.001195015 -0.000846504 -0.002669175 -0.000067683 0.000310754 -0.003191615 0.000756229 -0.001603917 0.002773182 0.001572575 0.001029000 0.000213525 -0.003433909 0.001683270 0.000996592 0.002601525 0.000934646 0.000707757 -0.003276481 -0.000872732 0.001468550 0.001937946 -0.001495472 -0.002935011 -0.000138086 0.000532309 -0.000156479 0.000334795 0.004385898 0.001557426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22677131681 -1147.22677775229 -0.000006435488 -1147.22677776096 -0.000000008666 -1147.22677782770 -0.000000066745 -1147.22677782997 -0.000000002261 -1147.22677783003 -0.000000000069 -1147.22677783004 -0.000000000007 -1147.22677783 7 1.143298446767e+03 -5.628854833853e+03 1.878800608276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140216.900S Thu Jul 18 16:32:19 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.824876 0.328551 0.446116 -0.764224 0.343460 -0.785885 0.388971 0.408912 0.401918 -0.762377 0.425048 -0.769554 0.309125 -0.676732 0.300482 0.382646 -0.763987 0.419979 0.338354 -0.803327 0.347212 0.442738 -0.750310 0.384461 0.381583 -0.762845 0.373895 0.413536 -0.889421 0.463026 0.455731 -0.767229 0.339029 0.419859 -0.698154 0.313670 0.394534 -0.748896 0.405787 0.320422 -0.718664 0.367145 0.371837 0.355521 0.442935 -0.00000 -19.12920 -19.12889 -19.12839 -19.12813 -19.12629 -19.12289 -19.12253 -19.12218 -19.12067 -19.11772 -19.11752 -19.11569 -19.11527 -19.11426 -19.11375 -1.03069 -1.02436 -1.02190 -1.02012 -1.01587 -1.01516 -1.01346 -1.00949 -1.00788 -1.00242 -0.99955 -0.99774 -0.99386 -0.99258 -0.98880 -0.54916 -0.54590 -0.54066 -0.53804 -0.53613 -0.53465 -0.53402 -0.52780 -0.52708 -0.52608 -0.52402 -0.52205 -0.52077 -0.51953 -0.51843 -0.43904 -0.43639 -0.43109 -0.42694 -0.41774 -0.40955 -0.40535 -0.40430 -0.40220 -0.39819 -0.38947 -0.38221 -0.38134 -0.37631 -0.36573 -0.33143 -0.33038 -0.32858 -0.32783 -0.32580 -0.32451 -0.32343 -0.32149 -0.32070 -0.31840 -0.31769 -0.31669 -0.31633 -0.31509 -0.31487 -0.00424 0.02732 0.03093 0.03905 0.05770 0.06178 0.06522 0.07853 0.08092 0.09836 0.10295 0.10446 0.10937 0.11055 0.11151 0.12067 0.12439 0.13648 0.13850 0.14098 0.14363 0.14667 0.14892 0.15500 0.16163 0.16292 0.17057 0.17445 0.17944 0.18155 0.18594 0.19192 0.19692 0.19875 0.20071 0.20555 0.21295 0.22009 0.22116 0.22275 0.22563 0.22725 0.23340 0.23539 0.24102 0.24341 0.24713 0.24969 0.25262 0.25774 0.26024 0.26435 0.26528 0.26945 0.27117 0.27544 0.27765 0.27886 0.28315 0.28531 0.28813 0.28947 0.29387 0.29788 0.29911 0.30053 0.30680 0.31207 0.31961 0.32614 0.33757 0.34277 0.34892 0.37132 0.38033 0.38868 0.40528 0.42384 0.43260 0.44756 0.45381 0.47032 0.47302 0.47855 0.48619 0.49950 0.50493 0.51393 0.52082 0.52342 0.52975 0.54084 0.54395 0.54857 0.55743 0.56380 0.56896 0.57537 0.57937 0.57985 0.58539 0.59342 0.59975 0.60863 0.61553 0.61814 0.63212 0.63800 0.64858 0.65557 0.65967 0.67536 0.67831 0.68460 0.68901 0.69452 0.70630 0.71642 0.72920 0.75818 0.93008 0.94554 0.95065 0.96345 0.96931 0.97487 0.98313 0.98358 0.99639 0.99887 1.00210 1.01096 1.01594 1.02504 1.02748 1.02948 1.03759 1.04187 1.04810 1.05555 1.06318 1.07066 1.07253 1.07566 1.08020 1.08415 1.08967 1.09224 1.09777 1.10042 1.10411 1.10790 1.11517 1.12075 1.12489 1.13214 1.13527 1.14768 1.15734 1.16423 1.16771 1.18111 1.19133 1.20364 1.21488 1.23758 1.25418 1.26440 1.27805 1.28580 1.28879 1.29651 1.30153 1.30680 1.31833 1.32125 1.32706 1.33016 1.34762 1.35046 1.35947 1.36900 1.37257 1.37573 1.38935 1.39555 1.40297 1.41558 1.41960 1.42078 1.43307 1.43819 1.45156 1.45634 1.46646 1.47414 1.47615 1.48137 1.48995 1.50540 1.51406 1.51566 1.52546 1.53022 1.55237 1.55389 1.56215 1.56564 1.58244 1.58630 1.59532 1.60151 1.61241 1.62878 1.63677 1.64017 1.64394 1.66612 1.67335 1.67759 1.69159 1.70052 1.71225 1.71421 1.72467 1.72917 1.74609 1.75551 1.76531 1.77508 1.78447 1.79169 1.79523 1.79579 1.80938 1.82552 1.83176 1.84541 1.86115 1.93232 2.02860 2.03816 2.03960 2.05142 2.05200 2.06231 2.13472 2.19674 2.20499 2.21099 2.24247 2.25839 2.27954 2.29275 2.29761 2.31741 2.32478 2.34189 2.35146 2.36737 2.37538 2.37956 2.41280 2.42492 2.43255 2.45255 2.46017 2.48232 2.50152 2.53638 2.55782 2.57148 2.58896 2.59403 2.60110 2.62605 2.67330 2.67830 2.69287 2.70016 2.71265 2.72474 2.73410 2.74138 2.74779 2.75084 2.76078 2.76853 2.79363 2.79420 2.80881 2.81468 2.82447 2.83785 2.83914 2.84470 2.85597 2.87465 2.90127 2.91382 3.07234 3.07544 3.08295 3.08545 3.08883 3.09041 3.09591 3.10058 3.10429 3.10614 3.11428 3.12300 3.12550 3.12816 3.13550 3.13715 3.13981 3.14448 3.14973 3.15146 3.15658 3.16024 3.16628 3.17550 3.17733 3.18430 3.19932 3.21315 3.21835 3.22862 3.29542 3.30038 3.30543 3.30942 3.32137 3.32715 3.33186 3.33569 3.34669 3.35858 3.35942 3.36305 3.37363 3.38931 3.40656 3.68162 3.69240 3.69932 3.70723 3.71856 3.72764 3.73187 3.73611 3.74581 3.75363 3.76544 3.76987 3.79289 3.79909 3.83636 3.91350 3.91766 3.91948 3.92395 3.92830 3.93323 3.93635 3.93932 3.94434 3.95387 3.96495 3.98092 3.98794 3.99186 4.01371 5.01390 5.01789 5.02658 5.02948 5.03370 5.03870 5.04146 5.04884 5.05965 5.07097 5.07579 5.09583 5.13772 5.19154 5.22938 5.36557 5.38061 5.39112 5.40659 5.42500 5.43177 5.43825 5.45085 5.46046 5.46442 5.47359 5.50216 5.51253 5.52594 5.57938 5.64601 5.66035 5.66980 5.67655 5.67870 5.68819 5.69307 5.70935 5.71584 5.72222 5.73288 5.73921 5.76645 5.78161 5.80116 49.88489 49.89414 49.90363 49.91091 49.92080 49.92243 49.92974 49.93639 49.94292 49.94842 49.95572 49.96137 49.96863 49.98378 49.99086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.802213 0.373309 0.463725 -0.777481 0.353490 -0.796891 0.396705 0.421814 0.398187 -0.777507 0.392956 -0.790523 0.301673 -0.689034 0.303460 0.384095 -0.760409 0.420176 0.340536 -0.801525 0.352480 0.430808 -0.788590 0.407944 0.393980 -0.768066 0.378670 0.409059 -0.826835 0.425240 0.439346 -0.742102 0.337637 0.407331 -0.710038 0.340233 0.386094 -0.744580 0.394552 0.323966 -0.725865 0.375936 0.371084 0.350222 0.426951 -0.00000 7.83625684e-01 1.47265719e+00 7.52283493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9918 3.7431 1.9121 4.6513 -125.8794 -140.1395 -79.2879 -3.6512 4.0118 11.2617 -10.7772 -25.0372 35.8144 -3.6512 4.0118 11.2617 20.2592 41.0095 -11.4953 38.2133 8.5297 54.2396 14.5281 43.6196 49.7463 -69.9084 -4009.2214 -2817.7237 -1105.0689 10.6983 42.6902 -79.6055 129.2449 61.5049 121.2815 -1277.4511 -537.2785 -653.7756 -32.4324 19.6083 35.5929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2267778 1.125E-9 8.743E-5 -6.6787478,-13.5431138,20.2218616,1.3266451,-4.9502477,-17.363295 C01 [X(H30O15)] 0.4424251 -0.9737956 -1.4848236 -0.000046915 -0.000010848 0.000034587 -0.000080302 0.000029161 0.000017342 -0.000119765 0.000137987 0.000018592 0.000073791 -0.000135165 -0.000033557 -0.000025719 0.000026150 0.000010131 0.000108827 0.000089480 0.000137534 0.000035632 0.000030949 -0.000081273 -0.000061652 0.000086322 -0.000014137 -0.000140200 -0.000112613 0.000018242 0.000014708 -0.000072368 0.000203564 0.000040794 0.000028107 -0.000176716 0.000171493 -0.000115720 -0.000095381 0.000034241 -0.000120411 -0.000050704 -0.000151595 0.000018583 -0.000085436 0.000013606 -0.000001430 -0.000026673 0.000100450 0.000008584 0.000136934 0.000129930 0.000136542 -0.000055327 -0.000126509 -0.000063124 0.000109198 -0.000060115 -0.000033033 -0.000050172 0.000022805 -0.000214010 -0.000028693 0.000052594 0.000046310 0.000020697 -0.000024351 0.000180343 -0.000011997 0.000080197 -0.000177181 0.000011272 0.000035642 0.000115889 -0.000008353 -0.000008543 0.000057491 0.000043164 -0.000338608 -0.000094959 -0.000132410 0.000037328 0.000069807 -0.000025360 0.000240826 0.000015370 0.000101366 0.000038512 0.000023026 -0.000202455 -0.000077312 0.000016747 0.000103068 -0.000013427 -0.000040939 0.000073126 0.000069523 0.000028906 -0.000090484 0.000005594 -0.000005670 -0.000019713 0.000013239 0.000042266 0.000158507 -0.000093753 0.000037865 0.000058342 0.000012668 -0.000100810 -0.000032109 0.000028291 0.000007969 -0.000035854 0.000018366 -0.000095581 -0.000005531 -0.000031074 0.000033128 0.000037031 -0.000000992 0.000030291 0.000024048 -0.000048690 -0.000119799 0.000060476 0.000000312 0.000083861 -0.000053665 0.000001091 0.000164851 0.000021695 0.000001995 0.000009242 -0.000009208 0.000067066 -0.000041569 -0.000073708 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6346,-1.6013,.6966;-.2772,3.0512,-.5;2.0756,.7248,2.1252;3.6348,.56,-.8691;4.2907,1.0541,-1.3758;1.2309,1.8678,-.5767;1.1845,1.6687,.3845;2.8216,1.1169,-.8492;.6603,1.1778,-.9882;-1.1487,3.4486,-.306;-1.2893,3.2222,.6404;1.1815,1.141,2.1345;.5698,.3929,2.1229;-2.6268,-2.6696,-.8805;-2.3365,-2.5127,-1.7879;-1.8517,-2.4275,-.3313;-2.3209,.051,2.1767;-2.964,-.056,1.431;-2.7755,-.2693,2.9658;-2.6849,1.6243,-1.6164;-3.074,1.9982,-2.4162;-2.1939,2.3583,-1.1693;-3.9053,-.2903,-.0161;-3.5444,.4049,-.6038;-3.5388,-1.1278,-.3684;2.8361,-2.0818,-1.3572;3.1272,-1.1494,-1.2952;2.0772,-2.0826,-1.9795;-.4592,-.0589,-1.572;-.5616,-.5805,-.743;-1.2963,.4374,-1.6858;1.9673,-2.3872,1.1889;2.1167,-3.2882,1.5014;2.2703,-2.3707,.2444;-1.2978,2.6351,2.3581;-.3532,2.423,2.4268;-1.7246,1.752,2.317;.6032,-2.0995,-3.0466;.1423,-1.3343,-2.635;.8335,-1.808,-3.9372;3.5873,-.1867,1.8535;3.7615,.1035,.9361;-1.0827,-1.0928,1.4015;3.1181,-1.0381,1.7393;.2516,-1.8803,1.0122; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF120 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6346,-1.6013,.6966;-.2772,3.0512,-.5;2.0756,.7248,2.1252;3.6348,.56,-.8691;4.2907,1.0541,-1.3758;1.2309,1.8678,-.5767;1.1845,1.6687,.3845;2.8216,1.1169,-.8492;.6603,1.1778,-.9882;-1.1487,3.4486,-.306;-1.2893,3.2222,.6404;1.1815,1.141,2.1345;.5698,.3929,2.1229;-2.6268,-2.6696,-.8805;-2.3365,-2.5127,-1.7879;-1.8517,-2.4275,-.3313;-2.3209,.051,2.1767;-2.964,-.056,1.431;-2.7755,-.2693,2.9658;-2.6849,1.6243,-1.6164;-3.074,1.9982,-2.4162;-2.1939,2.3583,-1.1693;-3.9053,-.2903,-.0161;-3.5444,.4049,-.6038;-3.5388,-1.1278,-.3684;2.8361,-2.0818,-1.3572;3.1272,-1.1494,-1.2952;2.0772,-2.0826,-1.9795;-.4592,-.0589,-1.572;-.5616,-.5805,-.743;-1.2963,.4374,-1.6858;1.9673,-2.3872,1.1889;2.1167,-3.2882,1.5014;2.2703,-2.3707,.2444;-1.2978,2.6351,2.3581;-.3532,2.423,2.4268;-1.7246,1.752,2.317;.6032,-2.0995,-3.0466;.1423,-1.3343,-2.635;.8335,-1.808,-3.9372;3.5873,-.1867,1.8535;3.7615,.1035,.9361;-1.0827,-1.0928,1.4015;3.1181,-1.0381,1.7393;.2516,-1.8803,1.0122; Optimization 15-agua/ CONF120 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF120/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 17 17 17 17 18 20 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 16 30 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 22 35 13 15 16 25 18 19 37 43 23 21 22 24 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.7946 1.7664 0.9779 0.9812 0.9773 0.9862 1.786 0.965 0.9858 1.8334 1.8664 0.9827 1.7799 0.9854 1.8278 1.7674 0.9832 1.7397 1.8152 0.9664 0.9655 0.9803 1.8631 0.9905 0.9653 1.8079 1.8553 1.7421 0.9648 0.9897 1.8031 1.8281 0.9793 0.9797 0.9788 0.9815 1.723 1.8198 0.9847 0.9797 1.7659 0.9653 0.992 1.8567 1.7978 0.9705 0.9817 0.9835 0.965 0.9778 0.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 30 30 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 18 19 19 37 21 21 21 22 22 24 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 36 28 28 39 3 3 42 4 1 32 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 42 43 44 30 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 22 22 7 13 13 16 25 25 19 37 43 37 43 43 22 24 31 24 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 36 37 37 39 40 40 42 44 44 41 17 41 80.0528 109.9708 131.7482 107.815 112.8954 109.2622 106.3833 122.9231 125.9443 107.6416 100.0641 90.8901 96.1189 103.8441 99.1015 103.0054 100.5139 104.3298 96.3885 104.3079 102.2947 104.4038 105.7275 91.6449 105.8893 111.9725 92.9886 113.8314 116.8252 113.102 106.6865 122.3662 121.7608 118.9721 97.0022 86.8078 101.7658 102.2126 104.6647 105.7179 101.4527 109.5975 99.113 103.0057 119.2374 106.0992 99.1857 125.9425 106.0474 119.1024 116.2786 94.6378 101.1393 114.5664 97.6546 104.6822 103.2669 97.2919 110.1869 105.2571 98.1684 93.208 103.5363 165.4528 158.0585 164.5207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 1 12 6 4 6 10 1 17 10 20 14 4 26 1 20 26 17 29 1 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 45 3 7 8 9 11 16 18 22 24 25 27 28 30 31 34 37 39 45 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 32 41 12 6 29 35 14 23 20 23 23 26 38 29 29 32 35 38 32 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 3 1 1 1 2 1 20 1 1 1 3 1 1 3 2 2 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9239 168.9225 177.216 173.3927 167.5044 172.8556 171.1429 173.2118 171.8698 174.0836 176.6383 179.6261 167.4163 172.9203 173.4308 171.0265 182.7116 174.8264 174.945 175.3221 185.7633 172.7268 186.0513 183.2661 182.8367 178.9618 181.9351 188.2072 180.9315 174.8968 175.7977 185.3383 178.2979 170.0385 193.7644 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 30 30 43 43 45 45 16 16 16 43 43 43 45 45 45 16 16 16 30 30 30 43 43 43 16 30 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 2 11 11 11 2 2 22 22 7 7 13 13 5 8 27 15 15 16 16 19 19 37 37 43 43 18 18 19 19 43 43 18 19 37 21 21 22 22 31 31 21 21 21 22 22 22 24 24 24 27 27 27 28 28 28 27 27 34 34 9 9 30 30 31 31 33 34 45 3 44 3 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 41 41 41 41 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 43 43 43 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 20 20 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 44 44 44 42 42 44 44 15 25 15 25 15 25 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 17 17 17 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 21 24 31 21 24 31 36 37 36 37 42 44 42 44 41 41 41 18 24 18 24 24 25 24 25 24 25 11 36 11 36 11 36 1 1 1 18 25 18 25 18 25 9 30 39 9 30 39 9 30 39 33 44 45 33 44 45 39 40 39 40 28 40 28 40 28 40 41 41 41 4 4 32 32 30.0151 -74.4239 135.2217 30.7827 -80.4427 175.1183 174.7511 67.4664 -64.1458 66.9127 -40.3721 -171.9842 -54.1 -161.3847 67.0032 -52.5652 59.4952 157.7994 -141.993 -29.9326 68.3716 98.1222 -149.8173 -51.5131 -45.4831 40.1426 163.1793 -133.6211 122.0232 90.8396 -13.5161 -1.0466 -105.4023 -89.9372 157.1947 36.375 -76.4931 136.157 23.2889 2.3031 -103.3814 102.3188 -3.3657 -10.1461 98.1991 -115.6098 88.3815 -163.2733 -17.0822 -109.1872 103.1124 15.9719 145.4257 -2.2746 -89.4151 15.8549 -89.0775 118.7015 13.7691 5.6613 -98.0372 108.5939 4.8954 166.2619 47.4112 -60.6838 -126.1732 -22.087 -21.5043 82.5819 155.0651 -97.7922 27.5448 134.6875 -86.8255 20.3172 -30.9298 -131.2377 -152.7676 106.9244 71.7626 -28.5453 20.4169 129.9052 -95.0257 -161.0548 94.312 -21.5313 -126.1645 73.6093 -31.0239 104.6985 -154.5175 -35.7312 -7.6454 93.1385 -148.0752 -126.5633 -25.7794 93.007 -146.6258 -25.2577 89.7301 103.1445 -135.4873 -20.4996 -46.0933 63.1985 61.8638 171.1556 37.2077 -74.3481 -66.0634 -177.6192 177.1571 65.6013 172.5713 61.3132 -43.1764 -45.9991 49.3202 52.3998 -46.7993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00026 0.00019 0.00026 0.00036 0.00047 0.00076 0.00079 0.00106 0.00122 0.00146 0.00172 0.00187 0.00191 0.00230 0.00237 0.00279 0.00290 0.00305 0.00317 0.00350 0.00361 0.00371 0.00381 0.00458 0.00495 0.00522 0.00557 0.00568 0.00588 0.00597 0.00620 0.00651 0.00669 0.00688 0.00716 0.00766 0.00802 0.00822 0.00838 0.00855 0.00884 0.00908 0.00942 0.00949 0.00972 0.00994 0.01021 0.01051 0.01066 0.01073 0.01118 0.01127 0.01166 0.01179 0.01215 0.01257 0.01294 0.01308 0.01343 0.01403 0.01412 0.01439 0.01462 0.01513 0.01545 0.01578 0.01619 0.01708 0.01735 0.01776 0.01811 0.01829 0.01877 0.01924 0.01942 0.02006 0.02025 0.02119 0.02287 0.03149 0.03502 0.03826 0.03876 0.03937 0.04325 0.04387 0.04495 0.04555 0.04636 0.04899 0.05146 0.05409 0.06128 0.06251 0.06390 0.06677 0.07892 0.10688 0.27169 0.34026 0.38378 0.38705 0.39606 0.41923 0.42692 0.43076 0.43404 0.43766 0.43902 0.44093 0.44549 0.44794 0.45492 0.45716 0.45925 0.46283 0.46360 0.46642 0.46797 0.47583 0.49502 0.52511 0.52606 0.52679 0.52713 0.52776 0.52795 0.53241 0.54260 Angle between NR and scaled steps= 4.92 degrees. Angle between quadratic step and forces= 75.60 degrees. 1 2 3 0.03704267 0.00074787 0.00000030 0.00053170 0.00011761 0.00011761 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.39127 3.33796 1.84795 1.85417 1.84680 1.86369 3.37505 1.82355 1.86292 3.46458 3.52689 1.85702 3.36360 1.86218 3.45410 3.33996 1.85797 3.28753 3.43026 1.82624 1.82456 1.85248 3.52074 1.87185 1.82424 3.41644 3.50606 3.29215 1.82326 1.87035 3.40737 3.45464 1.85057 1.85137 1.84967 1.85470 3.25596 3.43885 1.86087 1.85143 3.33705 1.82406 1.87467 3.50868 3.39733 1.83402 1.85510 1.85854 1.82354 1.84777 1.84966 1.39718 1.91935 2.29944 1.88173 1.97040 1.90699 1.85674 2.14541 2.19814 1.87870 1.74645 1.58633 1.67759 1.81242 1.72965 1.79778 1.75430 1.82090 1.68230 1.82052 1.78538 1.82219 1.84529 1.59951 1.84812 1.95429 1.62296 1.98673 2.03898 1.97400 1.86203 2.13569 2.12513 2.07646 1.69301 1.51508 1.77615 1.78395 1.82674 1.84513 1.77068 1.91284 1.72985 1.79779 2.08108 1.85178 1.73112 2.19811 1.85088 2.07873 2.02944 1.65174 1.76521 1.99956 1.70439 1.82705 1.80235 1.69806 1.92312 1.83708 1.71336 1.62679 1.80705 2.88770 2.75864 2.87143 2.98508 3.08791 2.94825 3.09300 3.02627 2.92350 3.01690 2.98701 3.02312 2.99969 3.03833 3.08292 3.13507 2.92197 3.01803 3.02694 2.98498 3.18892 3.05130 3.05337 3.05995 3.24218 3.01465 3.24721 3.19860 3.19110 3.12347 3.17537 3.28483 3.15785 3.05252 3.06825 3.23476 3.11188 2.96773 3.38183 0.52386 -1.29894 2.36006 0.53726 -1.40399 3.05639 3.04998 1.17751 -1.11955 1.16785 -0.70463 -3.00169 -0.94422 -2.81669 1.16943 -0.91744 1.03839 2.75412 -2.47825 -0.52242 1.19331 1.71256 -2.61481 -0.89907 -0.79383 0.70062 2.84802 -2.33213 2.12971 1.58545 -0.23590 -0.01827 -1.83962 -1.56970 2.74356 0.63486 -1.33506 2.37639 0.40647 0.04020 -1.80435 1.78580 -0.05874 -0.17708 1.71390 -2.01777 1.54255 -2.84966 -0.29814 -1.90568 1.79965 0.27876 2.53816 -0.03970 -1.56059 0.27672 -1.55470 2.07173 0.24032 0.09881 -1.71107 1.89532 0.08544 2.90182 0.82748 -1.05913 -2.20214 -0.38549 -0.37532 1.44133 2.70640 -1.70680 0.48075 2.35074 -1.51539 0.35460 -0.53983 -2.29053 -2.66630 1.86618 1.25249 -0.49821 0.35634 2.26727 -1.65851 -2.81094 1.64605 -0.37579 -2.20199 1.28473 -0.54147 1.82733 -2.69684 -0.62363 -0.13344 1.62557 -2.58440 -2.20895 -0.44993 1.62328 -2.55910 -0.44083 1.56608 1.80021 -2.36470 -0.35779 -0.80448 1.10302 1.07973 2.98723 0.64940 -1.29762 -1.15302 -3.10004 3.09197 1.14496 3.01194 1.07012 -0.75357 -0.80284 0.86080 0.91455 -0.81680 -0.00002 -0.00005 0.00014 0.00009 -0.00009 -0.00023 -0.00007 -0.00001 0.00010 0.00001 -0.00000 -0.00014 -0.00000 0.00012 -0.00005 -0.00003 -0.00019 -0.00001 -0.00001 0.00007 0.00003 0.00013 -0.00006 -0.00004 -0.00000 -0.00008 0.00005 -0.00005 -0.00002 0.00010 -0.00001 -0.00001 0.00010 -0.00012 0.00009 -0.00027 0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00000 -0.00012 -0.00008 0.00005 0.00003 -0.00010 0.00004 -0.00001 0.00006 -0.00009 0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00007 -0.00003 0.00003 -0.00001 -0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00014 -0.00003 0.00000 0.00000 -0.00000 -0.00004 -0.00008 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00009 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00002 -0.00002 -0.00006 -0.00007 0.00003 -0.00005 -0.00005 0.00003 -0.00006 -0.00006 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00008 0.00001 0.00007 -0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00005 -0.00010 0.00004 -0.00003 -0.00003 -0.00005 0.00009 -0.00005 0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00007 -0.00004 0.00007 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 0.00003 0.00002 0.00007 0.00006 0.00005 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00008 0.00008 0.00008 0.00008 0.00009 0.00005 0.00008 0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00008 -0.00001 -0.00005 -0.00007 -0.00002 -0.00004 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00004 -0.00007 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.01099 1.08252 -0.74023 -0.79104 0.83452 0.90135 -0.81198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000050 0.183741 0.037149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.432347e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5652674786 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0502228429 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.817264 0.000000 3.846682 4.223657 0.000000 5.034931 4.652513 3.379888 0.000000 5.967030 5.061791 4.155966 0.964979 0.000000 4.139595 1.918583 3.052805 2.752108 3.265437 0.000000 3.754893 2.197805 2.171352 2.967255 3.622906 0.982692 0.000000 4.660902 3.669595 3.091498 0.985812 1.561939 1.779938 2.122911 0.000000 3.498484 2.151039 3.449877 3.040286 3.653164 0.985424 1.549247 2.166598 0.000000 5.174066 0.977286 4.870879 5.616287 6.038705 2.869677 3.014738 4.636273 2.982343 0.000000 4.868090 1.534352 4.445695 5.797652 6.316908 3.109287 2.932359 4.852939 3.260862 0.983197 0.000000 3.589709 3.566188 0.986222 3.921422 4.690121 2.807351 1.827833 3.404890 3.166193 4.087923 3.559366 0.000000 2.731607 3.829298 1.541965 4.286464 5.150087 3.146397 2.242142 3.798456 3.209889 4.264930 3.695803 0.966407 0.000000 2.756305 6.196204 6.532098 7.045363 7.871649 5.963364 5.911509 6.634986 5.061513 6.320311 6.230171 6.173627 5.349488 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2.154822 2.471700 4.365939 4.982496 3.727398 6.539168 6.323377 6.126434 0.983499 0.000000 4.865257 6.054827 6.686618 4.782096 5.167722 4.996304 5.557713 4.695066 4.200228 6.689343 7.124947 6.758989 6.452786 4.696699 3.894233 4.538344 7.126464 6.805019 7.940047 5.435675 5.662925 5.846815 6.335227 5.930838 5.684734 3.277492 3.560255 2.335522 3.213201 3.695400 3.827064 5.281887 5.780646 4.457273 7.994645 7.733772 7.637622 0.964977 1.548528 0.000000 4.600431 5.563906 1.785997 2.823504 3.530255 3.959627 3.372477 3.096849 4.301690 6.348853 6.072345 2.762106 3.084429 7.228687 7.332248 6.275117 5.921738 6.566158 6.459789 7.393211 8.208287 7.002647 7.723000 7.566340 7.523498 3.803202 3.324572 4.535087 5.303277 4.910192 6.063428 2.812165 3.450502 3.015561 5.664002 4.760962 5.673546 6.047689 5.773326 6.613971 0.000000 4.721183 5.202192 2.154560 1.866351 2.555154 3.435837 3.065156 2.257903 3.804591 6.069826 5.943480 3.028005 3.417476 7.197217 7.172928 6.286513 6.207810 6.745538 6.854982 7.098173 7.845483 6.707064 7.735737 7.472543 7.517435 3.300190 2.636445 4.014593 4.912420 4.687896 5.706761 3.080011 3.811590 2.970487 5.833310 4.953128 5.892506 5.539866 5.283811 5.998065 0.977798 0.000000 0.977891 4.630110 3.715161 5.490196 6.418487 4.246341 3.714854 5.019224 3.728956 4.852231 4.386506 3.264013 2.336330 3.174597 3.709565 2.318521 1.855328 2.148267 2.447573 4.365507 5.300422 4.444634 3.258928 3.510641 3.027549 4.893429 4.999948 4.732464 3.209313 2.265674 3.452380 3.320165 3.881501 3.770262 3.854658 3.734197 3.056628 4.862270 4.225238 5.717155 4.778513 5.011404 0.000000 3.935390 5.767568 2.084103 3.102325 3.931420 4.167599 3.591753 3.381199 4.288413 6.520644 6.227599 2.941885 2.947658 6.521403 6.660993 5.560284 5.564141 6.168562 6.068755 7.212725 8.051618 6.943595 7.277952 7.208436 6.983145 3.279806 3.036557 4.000531 4.972005 4.462210 5.778836 1.856712 2.474355 2.174712 5.777121 4.949936 5.618697 5.509644 5.298808 6.167268 0.978798 1.536931 4.214727 0.000000 0.981183 5.185168 3.369319 4.576024 5.534227 4.187039 3.722769 4.364968 3.677048 5.665229 5.343021 3.354440 2.549942 3.534140 3.865076 2.555024 3.421034 3.720655 3.946541 5.273918 6.152655 5.357735 4.567807 4.716246 4.103523 3.511982 3.758668 3.510549 3.240440 2.330526 3.878964 1.797790 2.387538 2.214790 4.959877 4.570022 4.336026 4.079860 3.689400 4.984002 3.834442 4.032435 1.597512 3.074888 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1679,1.0285,-1.5284;-1.1495,-2.041,2.0523;1.6564,-2.3298,-1.0914;3.3388,-.9498,1.4949;3.8425,-1.2316,2.2682;.6438,-1.4824,1.6611;.6116,-1.8518,.751;2.397,-1.1753,1.6792;.3245,-.5566,1.5513;-2.1081,-2.2232,1.9977;-2.2213,-2.5373,1.0729;.6798,-2.4172,-.9858;.319,-1.6586,-1.4635;-1.6735,3.2897,-1.0625;-1.3989,3.5957,-.1889;-1.0331,2.5819,-1.2855;-2.3389,-.6339,-2.0646;-2.884,.0423,-1.5883;-2.716,-.701,-2.9507;-2.9675,.3563,1.8876;-3.4104,.6173,2.7041;-2.739,-.602,1.982;-3.6414,1.2918,-.6397;-3.4748,.9783,.273;-3.026,2.0447,-.7595;3.3851,1.6087,.3515;3.383,.7649,.8475;2.692,2.1643,.769;-.3475,1.043,1.2146;-.3308,1.0152,.2304;-1.2875,.9462,1.4733;2.5227,.6596,-2.033;2.9173,1.1493,-2.7653;2.853,1.0927,-1.2039;-2.1391,-3.0366,-.6703;-1.1787,-3.1664,-.7225;-2.282,-2.2062,-1.174;1.3436,3.1761,1.4541;.6568,2.4723,1.4732;1.5203,3.3836,2.3798;3.3819,-1.876,-1.1721;3.5068,-1.6371,-.2321;-.7807,.358,-1.8907;3.1928,-1.0179,-1.6033;.7446,.8289,-1.8288; 0.3250057 0.2453801 0.2055503 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.25D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22677783007 -1147.22677783 1 1.143298437623e+03 -5.628854834089e+03 1.878800617656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13747 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.61D+01 1.34D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D+00 1.66D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.33D-02 2.04D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.79D-05 8.11D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.83D-08 1.80D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-10 6.22D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.13D-14 1.91D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.19D-15 3.62D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.29D-15 3.31D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 6.41D-15 5.81D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.99D-15 4.66D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.20D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 769 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.811 -0.660 169.713 -1.285 2.093 166.892 157.376 -0.979 156.324 -0.667 1.611 156.780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18213.600S Thu Jul 18 16:52:41 2024 -19.12920 -19.12889 -19.12839 -19.12813 -19.12629 -19.12289 -19.12253 -19.12218 -19.12067 -19.11772 -19.11752 -19.11569 -19.11527 -19.11426 -19.11375 -1.03069 -1.02436 -1.02190 -1.02012 -1.01587 -1.01516 -1.01346 -1.00949 -1.00788 -1.00242 -0.99955 -0.99774 -0.99386 -0.99258 -0.98880 -0.54916 -0.54590 -0.54066 -0.53804 -0.53613 -0.53465 -0.53402 -0.52780 -0.52708 -0.52608 -0.52402 -0.52205 -0.52077 -0.51953 -0.51843 -0.43904 -0.43639 -0.43109 -0.42694 -0.41774 -0.40955 -0.40535 -0.40430 -0.40220 -0.39819 -0.38947 -0.38221 -0.38134 -0.37631 -0.36573 -0.33143 -0.33038 -0.32858 -0.32783 -0.32580 -0.32451 -0.32343 -0.32149 -0.32070 -0.31840 -0.31769 -0.31669 -0.31633 -0.31509 -0.31487 -0.00424 0.02732 0.03093 0.03905 0.05770 0.06178 0.06522 0.07853 0.08092 0.09836 0.10295 0.10446 0.10937 0.11055 0.11151 0.12067 0.12439 0.13648 0.13850 0.14098 0.14363 0.14667 0.14892 0.15500 0.16163 0.16292 0.17057 0.17445 0.17944 0.18155 0.18594 0.19192 0.19692 0.19875 0.20071 0.20555 0.21295 0.22009 0.22116 0.22275 0.22563 0.22725 0.23340 0.23539 0.24102 0.24341 0.24713 0.24969 0.25262 0.25774 0.26024 0.26435 0.26528 0.26945 0.27117 0.27544 0.27765 0.27886 0.28315 0.28531 0.28813 0.28947 0.29387 0.29788 0.29911 0.30053 0.30680 0.31207 0.31961 0.32614 0.33757 0.34277 0.34892 0.37132 0.38033 0.38868 0.40528 0.42384 0.43260 0.44756 0.45381 0.47032 0.47302 0.47855 0.48619 0.49950 0.50493 0.51393 0.52082 0.52342 0.52975 0.54084 0.54395 0.54857 0.55743 0.56380 0.56896 0.57537 0.57937 0.57985 0.58539 0.59342 0.59975 0.60863 0.61553 0.61814 0.63212 0.63800 0.64858 0.65557 0.65967 0.67536 0.67831 0.68460 0.68901 0.69452 0.70630 0.71642 0.72920 0.75818 0.93008 0.94554 0.95065 0.96345 0.96931 0.97487 0.98313 0.98358 0.99639 0.99887 1.00210 1.01096 1.01594 1.02504 1.02748 1.02948 1.03759 1.04187 1.04810 1.05555 1.06318 1.07066 1.07253 1.07566 1.08020 1.08415 1.08967 1.09224 1.09777 1.10042 1.10411 1.10790 1.11517 1.12075 1.12489 1.13214 1.13527 1.14768 1.15734 1.16423 1.16771 1.18111 1.19133 1.20364 1.21488 1.23758 1.25418 1.26440 1.27805 1.28580 1.28879 1.29651 1.30153 1.30680 1.31833 1.32125 1.32706 1.33016 1.34762 1.35046 1.35947 1.36900 1.37257 1.37573 1.38935 1.39555 1.40297 1.41558 1.41960 1.42078 1.43307 1.43819 1.45156 1.45634 1.46646 1.47414 1.47615 1.48137 1.48995 1.50540 1.51406 1.51566 1.52546 1.53022 1.55237 1.55389 1.56215 1.56564 1.58244 1.58630 1.59532 1.60151 1.61241 1.62878 1.63677 1.64017 1.64394 1.66612 1.67335 1.67759 1.69159 1.70052 1.71225 1.71421 1.72467 1.72917 1.74609 1.75551 1.76531 1.77508 1.78447 1.79169 1.79523 1.79579 1.80938 1.82552 1.83176 1.84541 1.86115 1.93232 2.02860 2.03816 2.03960 2.05142 2.05200 2.06231 2.13472 2.19674 2.20499 2.21099 2.24247 2.25839 2.27954 2.29275 2.29761 2.31741 2.32478 2.34189 2.35146 2.36737 2.37538 2.37956 2.41280 2.42492 2.43255 2.45255 2.46017 2.48232 2.50152 2.53638 2.55782 2.57148 2.58896 2.59403 2.60110 2.62605 2.67330 2.67830 2.69287 2.70016 2.71265 2.72474 2.73410 2.74138 2.74779 2.75084 2.76078 2.76853 2.79363 2.79420 2.80881 2.81468 2.82447 2.83785 2.83914 2.84470 2.85597 2.87465 2.90127 2.91382 3.07234 3.07544 3.08295 3.08545 3.08883 3.09041 3.09591 3.10058 3.10429 3.10614 3.11428 3.12300 3.12550 3.12816 3.13550 3.13715 3.13981 3.14448 3.14973 3.15146 3.15658 3.16024 3.16628 3.17550 3.17733 3.18430 3.19932 3.21315 3.21835 3.22862 3.29542 3.30038 3.30543 3.30942 3.32137 3.32715 3.33186 3.33569 3.34669 3.35858 3.35942 3.36305 3.37363 3.38931 3.40656 3.68162 3.69240 3.69932 3.70723 3.71856 3.72764 3.73187 3.73611 3.74581 3.75363 3.76544 3.76987 3.79289 3.79909 3.83636 3.91350 3.91766 3.91948 3.92395 3.92830 3.93323 3.93635 3.93932 3.94434 3.95387 3.96495 3.98092 3.98794 3.99186 4.01371 5.01390 5.01789 5.02658 5.02948 5.03370 5.03870 5.04146 5.04884 5.05965 5.07097 5.07579 5.09583 5.13772 5.19154 5.22938 5.36557 5.38061 5.39112 5.40659 5.42500 5.43177 5.43825 5.45085 5.46046 5.46442 5.47359 5.50216 5.51253 5.52594 5.57938 5.64601 5.66035 5.66980 5.67655 5.67870 5.68819 5.69307 5.70935 5.71584 5.72222 5.73288 5.73921 5.76645 5.78161 5.80116 49.88489 49.89414 49.90363 49.91091 49.92080 49.92243 49.92975 49.93639 49.94292 49.94842 49.95572 49.96137 49.96863 49.98378 49.99086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.802213 0.373309 0.463725 -0.777481 0.353489 -0.796891 0.396705 0.421814 0.398187 -0.777507 0.392956 -0.790523 0.301673 -0.689034 0.303460 0.384095 -0.760408 0.420176 0.340536 -0.801525 0.352480 0.430808 -0.788590 0.407944 0.393980 -0.768066 0.378670 0.409059 -0.826835 0.425240 0.439345 -0.742101 0.337637 0.407331 -0.710038 0.340233 0.386094 -0.744580 0.394552 0.323966 -0.725865 0.375936 0.371084 0.350222 0.426951 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.004178 -0.002177 -0.002000 -0.011242 -0.025125 -0.001479 0.000304 -0.018236 0.013333 0.019663 0.037750 0.002867 0.016289 -0.026063 0.000293 -0.00000 7.83625953e-01 1.47265718e+00 7.52283520e-01 1.70811056e+02 -6.60350392e-01 1.69713414e+02 -1.28475786e+00 2.09306598e+00 1.66892044e+02 -23.4743 -12.3448 -0.0011 -0.0007 0.0009 4.2936 5.9588 19.8695 38.6130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5855 19.4954 37.6532 46.4949 47.4927 52.5210 56.6295 59.9167 61.8977 62.6675 68.8676 74.8042 81.0126 87.4500 90.2806 113.7868 137.8284 142.4131 148.4746 156.7493 163.1500 169.1875 186.3335 190.1181 191.8499 195.5745 204.0669 205.4922 210.7426 213.4396 218.0942 225.4903 231.1175 235.6475 242.7789 246.8726 254.1922 256.8390 263.3309 267.9683 272.4577 275.3360 278.0691 279.5573 296.5078 321.8825 355.3048 381.7528 429.7570 435.9123 439.4275 449.5035 468.0894 474.0498 503.5950 527.0395 538.6564 552.9198 555.9251 567.0970 576.9464 583.5161 613.6782 621.6671 639.4781 644.4817 675.0775 688.2367 692.6518 701.3664 718.4251 723.7957 732.9932 751.7127 761.5748 762.7611 774.9880 793.7944 829.5125 851.0175 881.3817 882.8911 902.5414 920.3377 1595.3384 1600.2154 1608.6223 1610.1106 1612.4011 1615.0591 1624.3060 1634.1012 1638.3920 1639.9129 1649.0899 1651.9142 1655.5234 1666.6591 1673.5980 3236.8209 3263.2664 3279.3308 3328.3733 3351.9538 3369.5698 3392.8753 3426.8233 3428.2289 3446.0635 3459.9520 3471.6007 3480.9559 3491.6824 3502.8785 3520.8265 3525.2924 3534.7983 3539.8321 3551.0597 3563.7484 3573.1970 3717.1399 3823.4395 3826.7735 3828.8192 3830.7164 3832.8107 3833.4214 3834.5593 5.3447 6.0292 5.0948 5.6195 5.9162 6.0543 6.1266 6.4262 6.4783 5.5771 7.1158 6.6714 6.4043 6.9519 6.4095 6.7444 5.6441 5.7770 5.7720 5.1457 2.9596 5.3155 5.7531 4.4261 7.0557 3.3595 5.5274 5.4776 6.2578 3.5479 4.0868 2.6660 1.3757 2.5454 2.0207 3.0585 2.4775 3.7064 3.4563 2.2681 2.3692 2.0075 1.7464 3.0870 1.8373 1.1389 1.1082 1.0657 1.0551 1.0512 1.0673 1.0547 1.0592 1.0446 1.0329 1.0528 1.0395 1.0358 1.0278 1.0413 1.0481 1.0439 1.0490 1.0431 1.0498 1.0529 1.0505 1.0623 1.0578 1.0484 1.0471 1.0416 1.0436 1.0354 1.0531 1.0504 1.0434 1.0506 1.0327 1.0356 1.0356 1.0328 1.0319 1.0274 1.0730 1.0757 1.0760 1.0749 1.0733 1.0726 1.0679 1.0672 1.0752 1.0659 1.0724 1.0687 1.0703 1.0676 1.0716 1.0671 1.0666 1.0665 1.0612 1.0665 1.0630 1.0672 1.0627 1.0648 1.0620 1.0688 1.0594 1.0650 1.0559 1.0652 1.0634 1.0731 1.0628 1.0780 1.0743 1.0799 1.0673 1.0670 1.0674 1.0664 1.0663 1.0671 1.0645 1.0671 1.0668 0.0010 0.0014 0.0043 0.0072 0.0079 0.0098 0.0116 0.0136 0.0146 0.0129 0.0199 0.0220 0.0248 0.0313 0.0308 0.0514 0.0632 0.0690 0.0750 0.0745 0.0464 0.0896 0.1177 0.0943 0.1530 0.0757 0.1356 0.1363 0.1637 0.0952 0.1145 0.0799 0.0433 0.0833 0.0702 0.1098 0.0943 0.1441 0.1412 0.0960 0.1036 0.0897 0.0796 0.1421 0.0952 0.0695 0.0824 0.0915 0.1148 0.1177 0.1214 0.1256 0.1367 0.1383 0.1543 0.1723 0.1777 0.1866 0.1871 0.1973 0.2055 0.2094 0.2328 0.2375 0.2529 0.2577 0.2821 0.2965 0.2990 0.3039 0.3184 0.3215 0.3304 0.3447 0.3599 0.3601 0.3692 0.3900 0.4187 0.4419 0.4740 0.4743 0.4953 0.5127 1.6090 1.6230 1.6405 1.6418 1.6440 1.6484 1.6600 1.6791 1.7005 1.6890 1.7182 1.7182 1.7284 1.7472 1.7684 6.5872 6.6922 6.7571 6.9264 7.0602 7.1109 7.2380 7.3526 7.3732 7.4304 7.5388 7.5228 7.6029 7.5845 7.7010 7.7667 7.8575 7.8244 7.9583 7.9813 8.0809 8.0289 8.6865 9.1935 9.2010 9.2099 9.2258 9.2137 9.2387 9.2418 1.0649 0.6586 4.4811 1.7550 4.8710 4.8552 2.4949 1.7716 0.6928 10.4851 5.2032 4.5405 0.7670 3.2215 2.8380 9.6553 6.6072 14.4634 5.1098 8.3356 22.5641 11.4929 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF120/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF120 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5652674786 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0502228429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.817264 0.000000 3.846682 4.223657 0.000000 5.034931 4.652513 3.379888 0.000000 5.967030 5.061791 4.155966 0.964979 0.000000 4.139595 1.918583 3.052805 2.752108 3.265437 0.000000 3.754893 2.197805 2.171352 2.967255 3.622906 0.982692 0.000000 4.660902 3.669595 3.091498 0.985812 1.561939 1.779938 2.122911 0.000000 3.498484 2.151039 3.449877 3.040286 3.653164 0.985424 1.549247 2.166598 0.000000 5.174066 0.977286 4.870879 5.616287 6.038705 2.869677 3.014738 4.636273 2.982343 0.000000 4.868090 1.534352 4.445695 5.797652 6.316908 3.109287 2.932359 4.852939 3.260862 0.983197 0.000000 3.589709 3.566188 0.986222 3.921422 4.690121 2.807351 1.827833 3.404890 3.166193 4.087923 3.559366 0.000000 2.731607 3.829298 1.541965 4.286464 5.150087 3.146397 2.242142 3.798456 3.209889 4.264930 3.695803 0.966407 0.000000 2.756305 6.196204 6.532098 7.045363 7.871649 5.963364 5.911509 6.634986 5.061513 6.320311 6.230171 6.173627 5.349488 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7.845483 6.707064 7.735737 7.472543 7.517435 3.300190 2.636445 4.014593 4.912420 4.687896 5.706761 3.080011 3.811590 2.970487 5.833310 4.953128 5.892506 5.539866 5.283811 5.998065 0.977798 0.000000 0.977891 4.630110 3.715161 5.490196 6.418487 4.246341 3.714854 5.019224 3.728956 4.852231 4.386506 3.264013 2.336330 3.174597 3.709565 2.318521 1.855328 2.148267 2.447573 4.365507 5.300422 4.444634 3.258928 3.510641 3.027549 4.893429 4.999948 4.732464 3.209313 2.265674 3.452380 3.320165 3.881501 3.770262 3.854658 3.734197 3.056628 4.862270 4.225238 5.717155 4.778513 5.011404 0.000000 3.935390 5.767568 2.084103 3.102325 3.931420 4.167599 3.591753 3.381199 4.288413 6.520644 6.227599 2.941885 2.947658 6.521403 6.660993 5.560284 5.564141 6.168562 6.068755 7.212725 8.051618 6.943595 7.277952 7.208436 6.983145 3.279806 3.036557 4.000531 4.972005 4.462210 5.778836 1.856712 2.474355 2.174712 5.777121 4.949936 5.618697 5.509644 5.298808 6.167268 0.978798 1.536931 4.214727 0.000000 0.981183 5.185168 3.369319 4.576024 5.534227 4.187039 3.722769 4.364968 3.677048 5.665229 5.343021 3.354440 2.549942 3.534140 3.865076 2.555024 3.421034 3.720655 3.946541 5.273918 6.152655 5.357735 4.567807 4.716246 4.103523 3.511982 3.758668 3.510549 3.240440 2.330526 3.878964 1.797790 2.387538 2.214790 4.959877 4.570022 4.336026 4.079860 3.689400 4.984002 3.834442 4.032435 1.597512 3.074888 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1679,1.0285,-1.5284;-1.1495,-2.041,2.0523;1.6564,-2.3298,-1.0914;3.3388,-.9498,1.4949;3.8425,-1.2316,2.2682;.6438,-1.4824,1.6611;.6116,-1.8518,.751;2.397,-1.1753,1.6792;.3245,-.5566,1.5513;-2.1081,-2.2232,1.9977;-2.2213,-2.5373,1.0729;.6798,-2.4172,-.9858;.319,-1.6586,-1.4635;-1.6735,3.2897,-1.0625;-1.3989,3.5957,-.1889;-1.0331,2.5819,-1.2855;-2.3389,-.6339,-2.0646;-2.884,.0423,-1.5883;-2.716,-.701,-2.9507;-2.9675,.3563,1.8876;-3.4104,.6173,2.7041;-2.739,-.602,1.982;-3.6414,1.2918,-.6397;-3.4748,.9783,.273;-3.026,2.0447,-.7595;3.3851,1.6087,.3515;3.383,.7649,.8475;2.692,2.1643,.769;-.3475,1.043,1.2146;-.3308,1.0152,.2304;-1.2875,.9462,1.4733;2.5227,.6596,-2.033;2.9173,1.1493,-2.7653;2.853,1.0927,-1.2039;-2.1391,-3.0366,-.6703;-1.1787,-3.1664,-.7225;-2.282,-2.2062,-1.174;1.3436,3.1761,1.4541;.6568,2.4723,1.4732;1.5203,3.3836,2.3798;3.3819,-1.876,-1.1721;3.5068,-1.6371,-.2321;-.7807,.358,-1.8907;3.1928,-1.0179,-1.6033;.7446,.8289,-1.8288; 0.3250057 0.2453801 0.2055503 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.25D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22677783009 -1147.22677783 1 1.143298450902e+03 -5.628854837587e+03 1.878800607875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT232.200S Thu Jul 18 16:52:57 2024 -19.12920 -19.12889 -19.12839 -19.12813 -19.12629 -19.12289 -19.12253 -19.12218 -19.12067 -19.11772 -19.11752 -19.11569 -19.11527 -19.11426 -19.11375 -1.03069 -1.02436 -1.02190 -1.02012 -1.01587 -1.01516 -1.01346 -1.00949 -1.00788 -1.00242 -0.99955 -0.99774 -0.99386 -0.99258 -0.98880 -0.54916 -0.54590 -0.54066 -0.53804 -0.53613 -0.53465 -0.53402 -0.52780 -0.52708 -0.52608 -0.52402 -0.52205 -0.52077 -0.51953 -0.51843 -0.43904 -0.43639 -0.43109 -0.42694 -0.41774 -0.40955 -0.40535 -0.40430 -0.40220 -0.39819 -0.38947 -0.38221 -0.38134 -0.37631 -0.36573 -0.33143 -0.33038 -0.32858 -0.32783 -0.32580 -0.32451 -0.32343 -0.32149 -0.32070 -0.31840 -0.31769 -0.31669 -0.31633 -0.31509 -0.31487 -0.00424 0.02732 0.03093 0.03905 0.05770 0.06178 0.06522 0.07853 0.08092 0.09836 0.10295 0.10446 0.10937 0.11055 0.11151 0.12067 0.12439 0.13648 0.13850 0.14098 0.14363 0.14667 0.14892 0.15500 0.16163 0.16292 0.17057 0.17445 0.17944 0.18155 0.18594 0.19192 0.19692 0.19875 0.20071 0.20555 0.21295 0.22009 0.22116 0.22275 0.22563 0.22725 0.23340 0.23539 0.24102 0.24341 0.24713 0.24969 0.25262 0.25774 0.26024 0.26435 0.26528 0.26945 0.27117 0.27544 0.27765 0.27886 0.28315 0.28531 0.28813 0.28947 0.29387 0.29788 0.29911 0.30053 0.30680 0.31207 0.31961 0.32614 0.33757 0.34277 0.34892 0.37132 0.38033 0.38868 0.40528 0.42384 0.43260 0.44756 0.45381 0.47032 0.47302 0.47855 0.48619 0.49950 0.50493 0.51393 0.52082 0.52342 0.52975 0.54084 0.54395 0.54857 0.55743 0.56380 0.56896 0.57537 0.57937 0.57985 0.58539 0.59342 0.59975 0.60863 0.61553 0.61814 0.63212 0.63800 0.64858 0.65557 0.65967 0.67536 0.67831 0.68460 0.68901 0.69452 0.70630 0.71642 0.72920 0.75818 0.93008 0.94554 0.95065 0.96345 0.96931 0.97487 0.98313 0.98358 0.99639 0.99887 1.00210 1.01096 1.01594 1.02504 1.02748 1.02948 1.03759 1.04187 1.04810 1.05555 1.06318 1.07066 1.07253 1.07566 1.08020 1.08415 1.08967 1.09224 1.09777 1.10042 1.10411 1.10790 1.11517 1.12075 1.12489 1.13214 1.13527 1.14768 1.15734 1.16423 1.16771 1.18111 1.19133 1.20364 1.21488 1.23758 1.25418 1.26440 1.27805 1.28580 1.28879 1.29651 1.30153 1.30680 1.31833 1.32125 1.32706 1.33016 1.34762 1.35046 1.35947 1.36900 1.37257 1.37573 1.38935 1.39555 1.40297 1.41558 1.41960 1.42078 1.43307 1.43819 1.45156 1.45634 1.46646 1.47414 1.47615 1.48137 1.48995 1.50540 1.51406 1.51566 1.52546 1.53022 1.55237 1.55389 1.56215 1.56564 1.58244 1.58630 1.59532 1.60151 1.61241 1.62878 1.63677 1.64017 1.64394 1.66612 1.67335 1.67759 1.69159 1.70052 1.71225 1.71421 1.72467 1.72917 1.74609 1.75551 1.76531 1.77508 1.78447 1.79169 1.79523 1.79579 1.80938 1.82552 1.83176 1.84541 1.86115 1.93232 2.02860 2.03816 2.03960 2.05142 2.05200 2.06231 2.13472 2.19674 2.20499 2.21099 2.24247 2.25839 2.27954 2.29275 2.29761 2.31741 2.32478 2.34189 2.35146 2.36737 2.37538 2.37956 2.41280 2.42492 2.43255 2.45255 2.46017 2.48232 2.50152 2.53638 2.55782 2.57148 2.58896 2.59403 2.60110 2.62605 2.67330 2.67830 2.69287 2.70016 2.71265 2.72474 2.73410 2.74138 2.74779 2.75084 2.76078 2.76853 2.79363 2.79420 2.80881 2.81468 2.82447 2.83785 2.83914 2.84470 2.85597 2.87465 2.90127 2.91382 3.07234 3.07544 3.08295 3.08545 3.08883 3.09041 3.09591 3.10058 3.10429 3.10614 3.11428 3.12300 3.12550 3.12816 3.13550 3.13715 3.13981 3.14448 3.14973 3.15146 3.15658 3.16024 3.16628 3.17550 3.17733 3.18430 3.19932 3.21315 3.21835 3.22862 3.29542 3.30038 3.30543 3.30942 3.32137 3.32715 3.33186 3.33569 3.34669 3.35858 3.35942 3.36305 3.37363 3.38931 3.40656 3.68162 3.69240 3.69932 3.70723 3.71856 3.72764 3.73187 3.73611 3.74581 3.75363 3.76544 3.76987 3.79289 3.79909 3.83636 3.91350 3.91766 3.91948 3.92395 3.92830 3.93323 3.93635 3.93932 3.94434 3.95387 3.96495 3.98092 3.98794 3.99186 4.01371 5.01390 5.01789 5.02658 5.02948 5.03370 5.03870 5.04146 5.04884 5.05965 5.07097 5.07579 5.09583 5.13772 5.19154 5.22938 5.36557 5.38061 5.39112 5.40659 5.42500 5.43177 5.43825 5.45085 5.46046 5.46442 5.47359 5.50216 5.51253 5.52594 5.57938 5.64601 5.66035 5.66980 5.67655 5.67870 5.68819 5.69307 5.70935 5.71584 5.72222 5.73288 5.73921 5.76645 5.78161 5.80116 49.88489 49.89414 49.90363 49.91091 49.92080 49.92243 49.92974 49.93639 49.94292 49.94842 49.95572 49.96137 49.96862 49.98378 49.99086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.802213 0.373309 0.463725 -0.777481 0.353490 -0.796891 0.396705 0.421814 0.398187 -0.777507 0.392956 -0.790523 0.301673 -0.689034 0.303460 0.384095 -0.760409 0.420176 0.340536 -0.801525 0.352480 0.430808 -0.788590 0.407944 0.393979 -0.768066 0.378670 0.409059 -0.826835 0.425240 0.439346 -0.742102 0.337637 0.407331 -0.710038 0.340233 0.386094 -0.744580 0.394552 0.323966 -0.725865 0.375936 0.371084 0.350222 0.426951 -0.00000 1.9918 3.7431 1.9121 4.6513 -125.8794 -140.1394 -79.2879 -3.6512 4.0118 11.2617 -10.7772 -25.0372 35.8144 -3.6512 4.0118 11.2617 20.2592 41.0095 -11.4953 38.2134 8.5297 54.2396 14.5281 43.6196 49.7463 -69.9084 -4009.2212 -2817.7237 -1105.0688 10.6983 42.6902 -79.6055 129.2449 61.5049 121.2815 -1277.4510 -537.2784 -653.7756 -32.4324 19.6083 35.5929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF120 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2267778 RMSD=1.404e-09 Dipole=0.4424249,-0.9737955,-1.4848236 Quadrupole=-6.6787474,-13.5431136,20.221861,1.3266463,-4.9502479,-17.3632946 PG=C01 [X(H30O15)] 0 -0.6346176295 -1.6013194591 0.6966379333 0 -0.2771904988 3.0512485478 -0.4999788338 0 2.0756049548 0.7248273582 2.1251689007 0 3.6347703401 0.5600226215 -0.8690737048 0 4.290746231 1.0540967851 -1.3758001017 0 1.2309483007 1.8677787097 -0.5766514495 0 1.1844634936 1.6686581442 0.3845316649 0 2.821582295 1.1169406377 -0.8492430588 0 0.6603060109 1.1778395119 -0.9882475909 0 -1.148724086 3.448578049 -0.3059518547 0 -1.2893395622 3.2222146569 0.6404429349 0 1.1815245096 1.1409603614 2.1345314645 0 0.5697906707 0.3929044978 2.1228732005 0 -2.6267643036 -2.6695587941 -0.8805214842 0 -2.3365297839 -2.5127033864 -1.7879222426 0 -1.851685939 -2.4275204013 -0.3313027954 0 -2.320852234 0.0510114872 2.1767422036 0 -2.963969085 -0.0559597221 1.4310013518 0 -2.7754892291 -0.2692649806 2.9658059308 0 -2.6848760555 1.6243471738 -1.6163585703 0 -3.0739609158 1.998155085 -2.4162161859 0 -2.1939378542 2.3583453449 -1.1693387982 0 -3.9053011908 -0.2903179439 -0.0160613693 0 -3.5444281734 0.4048870516 -0.6038082621 0 -3.5387775233 -1.127792483 -0.3683612098 0 2.836076195 -2.0818268135 -1.3571776306 0 3.1272490914 -1.1493926894 -1.2952055522 0 2.0771671811 -2.0825793315 -1.979533427 0 -0.4592396649 -0.0589482077 -1.5720167567 0 -0.5615739024 -0.5804810848 -0.7430265188 0 -1.2962603231 0.4373598778 -1.6858279722 0 1.9673371015 -2.3872115068 1.1889131814 0 2.116723613 -3.2881902277 1.5013726775 0 2.2703230688 -2.3707300607 0.2444235487 0 -1.2978058312 2.6350839897 2.3580612649 0 -0.353244165 2.4229924177 2.4268377894 0 -1.7245853702 1.7519818316 2.3170390747 0 0.6031883515 -2.0994735939 -3.0465995973 0 0.142320378 -1.3343319103 -2.6349827747 0 0.8334868794 -1.8080389821 -3.9372228245 0 3.5872781747 -0.1866672371 1.8534940705 0 3.7615027483 0.1034794547 0.9361337099 0 -1.082714498 -1.0928124896 1.4015494508 0 3.1181014168 -1.0380642415 1.7392963952 0 0.2515840202 -1.8802602749 1.0121662193 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6346,-1.6013,.6966;-.2772,3.0512,-.5;2.0756,.7248,2.1252;3.6348,.56,-.8691;4.2907,1.0541,-1.3758;1.2309,1.8678,-.5767;1.1845,1.6687,.3845;2.8216,1.1169,-.8492;.6603,1.1778,-.9882;-1.1487,3.4486,-.306;-1.2893,3.2222,.6404;1.1815,1.141,2.1345;.5698,.3929,2.1229;-2.6268,-2.6696,-.8805;-2.3365,-2.5127,-1.7879;-1.8517,-2.4275,-.3313;-2.3209,.051,2.1767;-2.964,-.056,1.431;-2.7755,-.2693,2.9658;-2.6849,1.6243,-1.6164;-3.074,1.9982,-2.4162;-2.1939,2.3583,-1.1693;-3.9053,-.2903,-.0161;-3.5444,.4049,-.6038;-3.5388,-1.1278,-.3684;2.8361,-2.0818,-1.3572;3.1272,-1.1494,-1.2952;2.0772,-2.0826,-1.9795;-.4592,-.0589,-1.572;-.5616,-.5805,-.743;-1.2963,.4374,-1.6858;1.9673,-2.3872,1.1889;2.1167,-3.2882,1.5014;2.2703,-2.3707,.2444;-1.2978,2.6351,2.3581;-.3532,2.423,2.4268;-1.7246,1.752,2.317;.6032,-2.0995,-3.0466;.1423,-1.3343,-2.635;.8335,-1.808,-3.9372;3.5873,-.1867,1.8535;3.7615,.1035,.9361;-1.0827,-1.0928,1.4015;3.1181,-1.0381,1.7393;.2516,-1.8803,1.0122; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF120/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF120 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.5652674786 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0502228429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.817264 0.000000 3.846682 4.223657 0.000000 5.034931 4.652513 3.379888 0.000000 5.967030 5.061791 4.155966 0.964979 0.000000 4.139595 1.918583 3.052805 2.752108 3.265437 0.000000 3.754893 2.197805 2.171352 2.967255 3.622906 0.982692 0.000000 4.660902 3.669595 3.091498 0.985812 1.561939 1.779938 2.122911 0.000000 3.498484 2.151039 3.449877 3.040286 3.653164 0.985424 1.549247 2.166598 0.000000 5.174066 0.977286 4.870879 5.616287 6.038705 2.869677 3.014738 4.636273 2.982343 0.000000 4.868090 1.534352 4.445695 5.797652 6.316908 3.109287 2.932359 4.852939 3.260862 0.983197 0.000000 3.589709 3.566188 0.986222 3.921422 4.690121 2.807351 1.827833 3.404890 3.166193 4.087923 3.559366 0.000000 2.731607 3.829298 1.541965 4.286464 5.150087 3.146397 2.242142 3.798456 3.209889 4.264930 3.695803 0.966407 0.000000 2.756305 6.196204 6.532098 7.045363 7.871649 5.963364 5.911509 6.634986 5.061513 6.320311 6.230171 6.173627 5.349488 0.000000 3.146453 6.071016 6.727616 6.778079 7.537420 5.777776 5.882239 6.376641 4.820852 6.256516 6.315287 6.411833 5.673057 0.965513 0.000000 1.794582 5.703016 5.603139 6.270232 7.137374 5.292676 5.148718 5.888200 4.443006 5.918051 5.760211 5.292897 4.454360 0.980291 1.537553 0.000000 2.786448 4.510301 4.448092 6.708616 7.572316 4.847381 4.256294 6.061141 4.491571 4.368193 3.671616 3.668298 2.911290 4.103894 4.721382 3.557180 0.000000 2.890208 4.538965 5.146727 7.015208 7.857560 5.032770 4.612906 6.328334 4.528840 4.312065 3.765076 4.371806 3.628722 3.505388 4.097650 3.157086 0.990541 0.000000 3.392171 5.411005 5.022749 7.515680 8.398364 5.759123 5.108791 6.913998 5.434459 5.212784 4.450436 4.282255 3.512820 4.536272 5.274811 4.047518 0.965346 1.560977 0.000000 4.467487 3.013188 6.121302 6.452066 7.003025 4.058809 4.356296 5.582742 3.432803 2.721166 3.097395 5.408502 5.107951 4.356887 4.155234 4.331652 4.122561 3.491092 4.958852 0.000000 5.347567 3.550056 6.983092 7.033417 7.497508 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6.064296 4.536779 2.802771 3.456939 4.334171 4.452810 3.238876 3.936434 6.897035 7.010164 5.031494 4.834366 5.515003 5.208363 4.811137 6.605414 6.746748 7.311856 6.654608 7.259225 6.712038 7.103117 6.889278 6.521250 0.000000 4.280575 5.465161 4.039507 1.833376 2.493108 3.635327 3.812787 2.329932 3.405296 6.356407 6.508759 4.560116 4.539002 5.965864 5.652810 5.229963 6.570936 6.762451 7.333019 6.448067 7.044056 6.374567 7.199374 6.885136 6.730187 0.978803 0.000000 3.840219 5.838516 4.972938 3.262299 3.886279 4.276622 4.522997 3.473995 3.690593 6.618229 6.807238 5.302727 5.022942 4.866143 4.438743 4.274522 6.416339 6.414982 7.161897 6.045681 6.586137 6.214545 6.546553 6.299400 5.919994 0.981463 1.562630 0.000000 2.748902 3.294804 4.550706 4.199782 4.882595 2.749503 3.084553 3.559341 1.767431 3.792235 4.043522 4.227338 3.862031 3.462891 3.097055 3.014699 4.186990 3.910473 5.099125 2.790861 3.432363 3.002438 3.788122 3.266643 3.474877 3.872635 3.758802 3.270247 0.000000 1.766375 3.650946 4.109147 4.350396 5.159192 3.038880 3.062460 3.786591 2.155183 4.095009 4.111463 3.779166 3.231230 2.940776 2.824139 2.290297 3.466827 3.282228 4.330556 3.183141 3.970015 3.388666 3.434121 3.144480 3.050191 3.765003 3.773059 3.278445 0.984730 0.000000 3.204704 3.045842 5.096647 4.999720 5.629487 3.108561 3.457814 4.256563 2.205239 3.315609 3.628636 4.607561 4.241501 3.474436 3.129769 3.217262 4.014785 3.569207 4.932052 1.828119 2.475837 2.182377 3.181938 2.495211 3.035507 4.850826 4.715698 4.220944 0.979734 1.569917 0.000000 2.762269 6.121038 3.251628 3.962554 4.880429 4.665236 4.208325 4.142813 4.376979 6.782396 6.509410 3.736267 3.248763 5.046588 5.234555 4.110671 5.030835 5.459956 5.489758 6.753165 7.592304 6.737794 6.351126 6.433445 5.859056 2.707498 3.008062 3.184952 4.351071 3.659516 5.185885 0.000000 3.326110 7.065742 4.061419 4.767832 5.644462 5.629103 5.165926 5.042559 5.316463 7.701533 7.397827 4.570871 4.041005 5.343856 5.590376 4.455079 5.594504 6.022101 5.932303 7.543781 8.380701 7.589326 6.895986 7.079495 6.336238 3.184979 3.662849 3.683988 5.148720 4.420667 5.973812 0.965251 0.000000 3.038942 6.036705 3.627340 3.419196 4.293795 4.440655 4.185138 3.696463 4.087050 6.771790 6.641465 4.134000 3.749408 5.033514 5.037229 4.162408 5.538734 5.844993 6.105923 6.631527 7.397806 6.655261 6.521833 6.498837 5.972106 1.722982 2.143932 2.250850 4.011771 3.492805 4.932723 0.992035 1.563729 0.000000 4.598615 3.063208 3.883712 6.249047 6.904575 3.949164 3.315186 5.436995 4.141925 2.789438 1.815215 2.903351 2.927559 6.355610 6.690877 5.759290 2.785127 3.298069 3.314837 4.329153 5.133627 3.649957 4.581863 4.335177 5.158931 7.289803 6.873844 7.243032 4.838028 4.527543 4.602503 6.103402 6.890436 6.500552 0.000000 4.389516 2.994452 2.978939 5.498904 6.156344 3.440767 2.665442 4.745313 3.773658 3.025352 2.169386 2.021030 2.250699 6.483949 6.786657 5.777555 3.091977 3.735342 3.661422 4.735164 5.571172 4.040398 5.093812 4.841613 5.528909 6.692080 6.223293 6.754494 4.707664 4.371761 4.663264 5.482300 6.290853 5.884370 0.970520 0.000000 3.880510 3.423249 3.941232 6.347817 7.092836 4.137878 3.493436 5.576402 4.116098 3.176497 2.272003 2.975253 2.673753 5.530673 5.950859 4.949556 1.807904 2.364273 2.368699 4.050934 4.927994 3.569706 3.790761 3.695652 4.335409 6.999828 6.708695 6.900559 4.472731 4.019575 4.234931 5.660025 6.389390 6.103424 0.981679 1.530649 0.000000 3.973934 5.812941 6.073868 4.583124 5.131731 4.715275 5.129265 4.482741 3.870511 6.431269 6.745095 6.138323 5.739034 3.930583 3.224433 3.675168 6.360652 6.078608 7.135415 5.169507 5.541604 5.587501 5.725704 5.426028 5.027227 2.800044 3.215730 1.819761 2.732561 2.995072 3.448932 4.459065 4.938409 3.699156 7.432373 7.164215 7.001490 0.000000 3.431415 4.895666 5.535049 4.347898 4.949704 3.959211 4.384231 4.046733 3.048123 5.474250 5.791388 5.473142 5.079692 3.539604 2.872415 3.236984 5.580241 5.274040 6.404437 4.217157 4.636571 4.608913 4.932743 4.554412 4.327899 3.073736 3.277042 2.175574 1.765892 2.154822 2.471700 4.365939 4.982496 3.727398 6.539168 6.323377 6.126434 0.983499 0.000000 4.865257 6.054827 6.686618 4.782096 5.167722 4.996304 5.557713 4.695066 4.200228 6.689343 7.124947 6.758989 6.452786 4.696699 3.894233 4.538344 7.126464 6.805019 7.940047 5.435675 5.662925 5.846815 6.335227 5.930838 5.684734 3.277492 3.560255 2.335522 3.213201 3.695400 3.827064 5.281887 5.780646 4.457273 7.994645 7.733772 7.637622 0.964977 1.548528 0.000000 4.600431 5.563906 1.785997 2.823504 3.530255 3.959627 3.372477 3.096849 4.301690 6.348853 6.072345 2.762106 3.084429 7.228687 7.332248 6.275117 5.921738 6.566158 6.459789 7.393211 8.208287 7.002647 7.723000 7.566340 7.523498 3.803202 3.324572 4.535087 5.303277 4.910192 6.063428 2.812165 3.450502 3.015561 5.664002 4.760962 5.673546 6.047689 5.773326 6.613971 0.000000 4.721183 5.202192 2.154560 1.866351 2.555154 3.435837 3.065156 2.257903 3.804591 6.069826 5.943480 3.028005 3.417476 7.197217 7.172928 6.286513 6.207810 6.745538 6.854982 7.098173 7.845483 6.707064 7.735737 7.472543 7.517435 3.300190 2.636445 4.014593 4.912420 4.687896 5.706761 3.080011 3.811590 2.970487 5.833310 4.953128 5.892506 5.539866 5.283811 5.998065 0.977798 0.000000 0.977891 4.630110 3.715161 5.490196 6.418487 4.246341 3.714854 5.019224 3.728956 4.852231 4.386506 3.264013 2.336330 3.174597 3.709565 2.318521 1.855328 2.148267 2.447573 4.365507 5.300422 4.444634 3.258928 3.510641 3.027549 4.893429 4.999948 4.732464 3.209313 2.265674 3.452380 3.320165 3.881501 3.770262 3.854658 3.734197 3.056628 4.862270 4.225238 5.717155 4.778513 5.011404 0.000000 3.935390 5.767568 2.084103 3.102325 3.931420 4.167599 3.591753 3.381199 4.288413 6.520644 6.227599 2.941885 2.947658 6.521403 6.660993 5.560284 5.564141 6.168562 6.068755 7.212725 8.051618 6.943595 7.277952 7.208436 6.983145 3.279806 3.036557 4.000531 4.972005 4.462210 5.778836 1.856712 2.474355 2.174712 5.777121 4.949936 5.618697 5.509644 5.298808 6.167268 0.978798 1.536931 4.214727 0.000000 0.981183 5.185168 3.369319 4.576024 5.534227 4.187039 3.722769 4.364968 3.677048 5.665229 5.343021 3.354440 2.549942 3.534140 3.865076 2.555024 3.421034 3.720655 3.946541 5.273918 6.152655 5.357735 4.567807 4.716246 4.103523 3.511982 3.758668 3.510549 3.240440 2.330526 3.878964 1.797790 2.387538 2.214790 4.959877 4.570022 4.336026 4.079860 3.689400 4.984002 3.834442 4.032435 1.597512 3.074888 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1679,1.0285,-1.5284;-1.1495,-2.041,2.0523;1.6564,-2.3298,-1.0914;3.3388,-.9498,1.4949;3.8425,-1.2316,2.2682;.6438,-1.4824,1.6611;.6116,-1.8518,.751;2.397,-1.1753,1.6792;.3245,-.5566,1.5513;-2.1081,-2.2232,1.9977;-2.2213,-2.5373,1.0729;.6798,-2.4172,-.9858;.319,-1.6586,-1.4635;-1.6735,3.2897,-1.0625;-1.3989,3.5957,-.1889;-1.0331,2.5819,-1.2855;-2.3389,-.6339,-2.0646;-2.884,.0423,-1.5883;-2.716,-.701,-2.9507;-2.9675,.3563,1.8876;-3.4104,.6173,2.7041;-2.739,-.602,1.982;-3.6414,1.2918,-.6397;-3.4748,.9783,.273;-3.026,2.0447,-.7595;3.3851,1.6087,.3515;3.383,.7649,.8475;2.692,2.1643,.769;-.3475,1.043,1.2146;-.3308,1.0152,.2304;-1.2875,.9462,1.4733;2.5227,.6596,-2.033;2.9173,1.1493,-2.7653;2.853,1.0927,-1.2039;-2.1391,-3.0366,-.6703;-1.1787,-3.1664,-.7225;-2.282,-2.2062,-1.174;1.3436,3.1761,1.4541;.6568,2.4723,1.4732;1.5203,3.3836,2.3798;3.3819,-1.876,-1.1721;3.5068,-1.6371,-.2321;-.7807,.358,-1.8907;3.1928,-1.0179,-1.6033;.7446,.8289,-1.8288; 0.3250057 0.2453801 0.2055503 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.25D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22677783009 -1147.22677783 1 1.143298450902e+03 -5.628854837587e+03 1.878800607875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT19879.500S Thu Jul 18 17:15:26 2024 -19.12920 -19.12889 -19.12839 -19.12813 -19.12629 -19.12289 -19.12253 -19.12218 -19.12067 -19.11772 -19.11752 -19.11569 -19.11527 -19.11426 -19.11375 -1.03069 -1.02436 -1.02190 -1.02012 -1.01587 -1.01516 -1.01346 -1.00949 -1.00788 -1.00242 -0.99955 -0.99774 -0.99386 -0.99258 -0.98880 -0.54916 -0.54590 -0.54066 -0.53804 -0.53613 -0.53465 -0.53402 -0.52780 -0.52708 -0.52608 -0.52402 -0.52205 -0.52077 -0.51953 -0.51843 -0.43904 -0.43639 -0.43109 -0.42694 -0.41774 -0.40955 -0.40535 -0.40430 -0.40220 -0.39819 -0.38947 -0.38221 -0.38134 -0.37631 -0.36573 -0.33143 -0.33038 -0.32858 -0.32783 -0.32580 -0.32451 -0.32343 -0.32149 -0.32070 -0.31840 -0.31769 -0.31669 -0.31633 -0.31509 -0.31487 -0.00424 0.02732 0.03093 0.03905 0.05770 0.06178 0.06522 0.07853 0.08092 0.09836 0.10295 0.10446 0.10937 0.11055 0.11151 0.12067 0.12439 0.13648 0.13850 0.14098 0.14363 0.14667 0.14892 0.15500 0.16163 0.16292 0.17057 0.17445 0.17944 0.18155 0.18594 0.19192 0.19692 0.19875 0.20071 0.20555 0.21295 0.22009 0.22116 0.22275 0.22563 0.22725 0.23340 0.23539 0.24102 0.24341 0.24713 0.24969 0.25262 0.25774 0.26024 0.26435 0.26528 0.26945 0.27117 0.27544 0.27765 0.27886 0.28315 0.28531 0.28813 0.28947 0.29387 0.29788 0.29911 0.30053 0.30680 0.31207 0.31961 0.32614 0.33757 0.34277 0.34892 0.37132 0.38033 0.38868 0.40528 0.42384 0.43260 0.44756 0.45381 0.47032 0.47302 0.47855 0.48619 0.49950 0.50493 0.51393 0.52082 0.52342 0.52975 0.54084 0.54395 0.54857 0.55743 0.56380 0.56896 0.57537 0.57937 0.57985 0.58539 0.59342 0.59975 0.60863 0.61553 0.61814 0.63212 0.63800 0.64858 0.65557 0.65967 0.67536 0.67831 0.68460 0.68901 0.69452 0.70630 0.71642 0.72920 0.75818 0.93008 0.94554 0.95065 0.96345 0.96931 0.97487 0.98313 0.98358 0.99639 0.99887 1.00210 1.01096 1.01594 1.02504 1.02748 1.02948 1.03759 1.04187 1.04810 1.05555 1.06318 1.07066 1.07253 1.07566 1.08020 1.08415 1.08967 1.09224 1.09777 1.10042 1.10411 1.10790 1.11517 1.12075 1.12489 1.13214 1.13527 1.14768 1.15734 1.16423 1.16771 1.18111 1.19133 1.20364 1.21488 1.23758 1.25418 1.26440 1.27805 1.28580 1.28879 1.29651 1.30153 1.30680 1.31833 1.32125 1.32706 1.33016 1.34762 1.35046 1.35947 1.36900 1.37257 1.37573 1.38935 1.39555 1.40297 1.41558 1.41960 1.42078 1.43307 1.43819 1.45156 1.45634 1.46646 1.47414 1.47615 1.48137 1.48995 1.50540 1.51406 1.51566 1.52546 1.53022 1.55237 1.55389 1.56215 1.56564 1.58244 1.58630 1.59532 1.60151 1.61241 1.62878 1.63677 1.64017 1.64394 1.66612 1.67335 1.67759 1.69159 1.70052 1.71225 1.71421 1.72467 1.72917 1.74609 1.75551 1.76531 1.77508 1.78447 1.79169 1.79523 1.79579 1.80938 1.82552 1.83176 1.84541 1.86115 1.93232 2.02860 2.03816 2.03960 2.05142 2.05200 2.06231 2.13472 2.19674 2.20499 2.21099 2.24247 2.25839 2.27954 2.29275 2.29761 2.31741 2.32478 2.34189 2.35146 2.36737 2.37538 2.37956 2.41280 2.42492 2.43255 2.45255 2.46017 2.48232 2.50152 2.53638 2.55782 2.57148 2.58896 2.59403 2.60110 2.62605 2.67330 2.67830 2.69287 2.70016 2.71265 2.72474 2.73410 2.74138 2.74779 2.75084 2.76078 2.76853 2.79363 2.79420 2.80881 2.81468 2.82447 2.83785 2.83914 2.84470 2.85597 2.87465 2.90127 2.91382 3.07234 3.07544 3.08295 3.08545 3.08883 3.09041 3.09591 3.10058 3.10429 3.10614 3.11428 3.12300 3.12550 3.12816 3.13550 3.13715 3.13981 3.14448 3.14973 3.15146 3.15658 3.16024 3.16628 3.17550 3.17733 3.18430 3.19932 3.21315 3.21835 3.22862 3.29542 3.30038 3.30543 3.30942 3.32137 3.32715 3.33186 3.33569 3.34669 3.35858 3.35942 3.36305 3.37363 3.38931 3.40656 3.68162 3.69240 3.69932 3.70723 3.71856 3.72764 3.73187 3.73611 3.74581 3.75363 3.76544 3.76987 3.79289 3.79909 3.83636 3.91350 3.91766 3.91948 3.92395 3.92830 3.93323 3.93635 3.93932 3.94434 3.95387 3.96495 3.98092 3.98794 3.99186 4.01371 5.01390 5.01789 5.02658 5.02948 5.03370 5.03870 5.04146 5.04884 5.05965 5.07097 5.07579 5.09583 5.13772 5.19154 5.22938 5.36557 5.38061 5.39112 5.40659 5.42500 5.43177 5.43825 5.45085 5.46046 5.46442 5.47359 5.50216 5.51253 5.52594 5.57938 5.64601 5.66035 5.66980 5.67655 5.67870 5.68819 5.69307 5.70935 5.71584 5.72222 5.73288 5.73921 5.76645 5.78161 5.80116 49.88489 49.89414 49.90363 49.91091 49.92080 49.92243 49.92974 49.93639 49.94292 49.94842 49.95572 49.96137 49.96862 49.98378 49.99086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.802213 0.373309 0.463725 -0.777481 0.353490 -0.796891 0.396705 0.421814 0.398187 -0.777507 0.392956 -0.790523 0.301673 -0.689034 0.303460 0.384095 -0.760409 0.420176 0.340536 -0.801525 0.352480 0.430808 -0.788590 0.407944 0.393979 -0.768066 0.378670 0.409059 -0.826835 0.425240 0.439346 -0.742102 0.337637 0.407331 -0.710038 0.340233 0.386094 -0.744580 0.394552 0.323966 -0.725865 0.375936 0.371084 0.350222 0.426951 -0.00000 1.9918 3.7431 1.9121 4.6513 -125.8794 -140.1394 -79.2879 -3.6512 4.0118 11.2617 -10.7772 -25.0372 35.8144 -3.6512 4.0118 11.2617 20.2592 41.0095 -11.4953 38.2134 8.5297 54.2396 14.5281 43.6196 49.7463 -69.9084 -4009.2212 -2817.7237 -1105.0688 10.6983 42.6902 -79.6055 129.2449 61.5049 121.2815 -1277.4510 -537.2784 -653.7756 -32.4324 19.6083 35.5929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF120water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2267778 RMSD=1.404e-09 Dipole=0.4424249,-0.9737955,-1.4848236 Quadrupole=-6.6787474,-13.5431136,20.221861,1.3266463,-4.9502479,-17.3632946 PG=C01 [X(H30O15)] 0 -0.6346176295 -1.6013194591 0.6966379333 0 -0.2771904988 3.0512485478 -0.4999788338 0 2.0756049548 0.7248273582 2.1251689007 0 3.6347703401 0.5600226215 -0.8690737048 0 4.290746231 1.0540967851 -1.3758001017 0 1.2309483007 1.8677787097 -0.5766514495 0 1.1844634936 1.6686581442 0.3845316649 0 2.821582295 1.1169406377 -0.8492430588 0 0.6603060109 1.1778395119 -0.9882475909 0 -1.148724086 3.448578049 -0.3059518547 0 -1.2893395622 3.2222146569 0.6404429349 0 1.1815245096 1.1409603614 2.1345314645 0 0.5697906707 0.3929044978 2.1228732005 0 -2.6267643036 -2.6695587941 -0.8805214842 0 -2.3365297839 -2.5127033864 -1.7879222426 0 -1.851685939 -2.4275204013 -0.3313027954 0 -2.320852234 0.0510114872 2.1767422036 0 -2.963969085 -0.0559597221 1.4310013518 0 -2.7754892291 -0.2692649806 2.9658059308 0 -2.6848760555 1.6243471738 -1.6163585703 0 -3.0739609158 1.998155085 -2.4162161859 0 -2.1939378542 2.3583453449 -1.1693387982 0 -3.9053011908 -0.2903179439 -0.0160613693 0 -3.5444281734 0.4048870516 -0.6038082621 0 -3.5387775233 -1.127792483 -0.3683612098 0 2.836076195 -2.0818268135 -1.3571776306 0 3.1272490914 -1.1493926894 -1.2952055522 0 2.0771671811 -2.0825793315 -1.979533427 0 -0.4592396649 -0.0589482077 -1.5720167567 0 -0.5615739024 -0.5804810848 -0.7430265188 0 -1.2962603231 0.4373598778 -1.6858279722 0 1.9673371015 -2.3872115068 1.1889131814 0 2.116723613 -3.2881902277 1.5013726775 0 2.2703230688 -2.3707300607 0.2444235487 0 -1.2978058312 2.6350839897 2.3580612649 0 -0.353244165 2.4229924177 2.4268377894 0 -1.7245853702 1.7519818316 2.3170390747 0 0.6031883515 -2.0994735939 -3.0465995973 0 0.142320378 -1.3343319103 -2.6349827747 0 0.8334868794 -1.8080389821 -3.9372228245 0 3.5872781747 -0.1866672371 1.8534940705 0 3.7615027483 0.1034794547 0.9361337099 0 -1.082714498 -1.0928124896 1.4015494508 0 3.1181014168 -1.0380642415 1.7392963952 0 0.2515840202 -1.8802602749 1.0121662193 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6346,-1.6013,.6966;-.2772,3.0512,-.5;2.0756,.7248,2.1252;3.6348,.56,-.8691;4.2907,1.0541,-1.3758;1.2309,1.8678,-.5767;1.1845,1.6687,.3845;2.8216,1.1169,-.8492;.6603,1.1778,-.9882;-1.1487,3.4486,-.306;-1.2893,3.2222,.6404;1.1815,1.141,2.1345;.5698,.3929,2.1229;-2.6268,-2.6696,-.8805;-2.3365,-2.5127,-1.7879;-1.8517,-2.4275,-.3313;-2.3209,.051,2.1767;-2.964,-.056,1.431;-2.7755,-.2693,2.9658;-2.6849,1.6243,-1.6164;-3.074,1.9982,-2.4162;-2.1939,2.3583,-1.1693;-3.9053,-.2903,-.0161;-3.5444,.4049,-.6038;-3.5388,-1.1278,-.3684;2.8361,-2.0818,-1.3572;3.1272,-1.1494,-1.2952;2.0772,-2.0826,-1.9795;-.4592,-.0589,-1.572;-.5616,-.5805,-.743;-1.2963,.4374,-1.6858;1.9673,-2.3872,1.1889;2.1167,-3.2882,1.5014;2.2703,-2.3707,.2444;-1.2978,2.6351,2.3581;-.3532,2.423,2.4268;-1.7246,1.752,2.317;.6032,-2.0995,-3.0466;.1423,-1.3343,-2.635;.8335,-1.808,-3.9372;3.5873,-.1867,1.8535;3.7615,.1035,.9361;-1.0827,-1.0928,1.4015;3.1181,-1.0381,1.7393;.2516,-1.8803,1.0122; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF120/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF120 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1459.5652674786 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0502228429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.817264 0.000000 3.846682 4.223657 0.000000 5.034931 4.652513 3.379888 0.000000 5.967030 5.061791 4.155966 0.964979 0.000000 4.139595 1.918583 3.052805 2.752108 3.265437 0.000000 3.754893 2.197805 2.171352 2.967255 3.622906 0.982692 0.000000 4.660902 3.669595 3.091498 0.985812 1.561939 1.779938 2.122911 0.000000 3.498484 2.151039 3.449877 3.040286 3.653164 0.985424 1.549247 2.166598 0.000000 5.174066 0.977286 4.870879 5.616287 6.038705 2.869677 3.014738 4.636273 2.982343 0.000000 4.868090 1.534352 4.445695 5.797652 6.316908 3.109287 2.932359 4.852939 3.260862 0.983197 0.000000 3.589709 3.566188 0.986222 3.921422 4.690121 2.807351 1.827833 3.404890 3.166193 4.087923 3.559366 0.000000 2.731607 3.829298 1.541965 4.286464 5.150087 3.146397 2.242142 3.798456 3.209889 4.264930 3.695803 0.966407 0.000000 2.756305 6.196204 6.532098 7.045363 7.871649 5.963364 5.911509 6.634986 5.061513 6.320311 6.230171 6.173627 5.349488 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3.369319 4.576024 5.534227 4.187039 3.722769 4.364968 3.677048 5.665229 5.343021 3.354440 2.549942 3.534140 3.865076 2.555024 3.421034 3.720655 3.946541 5.273918 6.152655 5.357735 4.567807 4.716246 4.103523 3.511982 3.758668 3.510549 3.240440 2.330526 3.878964 1.797790 2.387538 2.214790 4.959877 4.570022 4.336026 4.079860 3.689400 4.984002 3.834442 4.032435 1.597512 3.074888 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1679,1.0285,-1.5284;-1.1495,-2.041,2.0523;1.6564,-2.3298,-1.0914;3.3388,-.9498,1.4949;3.8425,-1.2316,2.2682;.6438,-1.4824,1.6611;.6116,-1.8518,.751;2.397,-1.1753,1.6792;.3245,-.5566,1.5513;-2.1081,-2.2232,1.9977;-2.2213,-2.5373,1.0729;.6798,-2.4172,-.9858;.319,-1.6586,-1.4635;-1.6735,3.2897,-1.0625;-1.3989,3.5957,-.1889;-1.0331,2.5819,-1.2855;-2.3389,-.6339,-2.0646;-2.884,.0423,-1.5883;-2.716,-.701,-2.9507;-2.9675,.3563,1.8876;-3.4104,.6173,2.7041;-2.739,-.602,1.982;-3.6414,1.2918,-.6397;-3.4748,.9783,.273;-3.026,2.0447,-.7595;3.3851,1.6087,.3515;3.383,.7649,.8475;2.692,2.1643,.769;-.3475,1.043,1.2146;-.3308,1.0152,.2304;-1.2875,.9462,1.4733;2.5227,.6596,-2.033;2.9173,1.1493,-2.7653;2.853,1.0927,-1.2039;-2.1391,-3.0366,-.6703;-1.1787,-3.1664,-.7225;-2.282,-2.2062,-1.174;1.3436,3.1761,1.4541;.6568,2.4723,1.4732;1.5203,3.3836,2.3798;3.3819,-1.876,-1.1721;3.5068,-1.6371,-.2321;-.7807,.358,-1.8907;3.1928,-1.0179,-1.6033;.7446,.8289,-1.8288; 0.3250057 0.2453801 0.2055503 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.86D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 931 924 925 925 931 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23839844167 -1147.26719784459 -0.028799402923 -1147.26731708895 -0.000119244351 -1147.26733918974 -0.000022100795 -1147.26735058296 -0.000011393222 -1147.26735067383 -0.000000090871 -1147.26735069258 -0.000000018748 -1147.26735069307 -0.000000000492 -1147.26735069 8 1.143193932444e+03 -5.629284663902e+03 1.879294379786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3775.700S Thu Jul 18 17:19:25 2024 -19.12890 -19.12857 -19.12802 -19.12777 -19.12584 -19.12275 -19.12237 -19.12195 -19.12034 -19.11748 -19.11730 -19.11563 -19.11500 -19.11410 -19.11356 -1.02968 -1.02336 -1.02092 -1.01908 -1.01486 -1.01414 -1.01239 -1.00839 -1.00678 -1.00132 -0.99847 -0.99666 -0.99281 -0.99151 -0.98763 -0.54817 -0.54482 -0.53957 -0.53691 -0.53500 -0.53343 -0.53289 -0.52664 -0.52604 -0.52502 -0.52294 -0.52093 -0.51968 -0.51837 -0.51725 -0.43897 -0.43638 -0.43114 -0.42694 -0.41773 -0.40973 -0.40539 -0.40445 -0.40226 -0.39836 -0.38963 -0.38226 -0.38141 -0.37649 -0.36585 -0.33161 -0.33057 -0.32874 -0.32805 -0.32591 -0.32467 -0.32355 -0.32176 -0.32074 -0.31855 -0.31787 -0.31680 -0.31650 -0.31530 -0.31500 -0.00485 0.02601 0.02989 0.03761 0.05573 0.06028 0.06416 0.07751 0.07964 0.09699 0.10179 0.10323 0.10819 0.10928 0.11043 0.11962 0.12315 0.13471 0.13703 0.13924 0.14186 0.14580 0.14707 0.15320 0.15974 0.16118 0.16851 0.17176 0.17679 0.17902 0.18318 0.18823 0.19426 0.19603 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0.89133 0.89710 0.90176 0.90480 0.90796 0.90930 0.91600 0.91948 0.91963 0.92251 0.92991 0.93525 0.93987 0.94559 0.94900 0.95560 0.96002 0.96630 0.97204 0.97795 0.97886 0.98598 0.99043 0.99286 1.00257 1.00803 1.01398 1.01744 1.01820 1.02052 1.02426 1.02976 1.03342 1.03765 1.04363 1.04791 1.05540 1.06128 1.06411 1.06906 1.07337 1.07713 1.07936 1.08373 1.08423 1.09059 1.09515 1.09918 1.10334 1.11171 1.11488 1.11752 1.12653 1.13295 1.13462 1.14272 1.14636 1.14670 1.16085 1.16149 1.17029 1.17148 1.18036 1.18521 1.18818 1.19336 1.19849 1.20474 1.20970 1.21882 1.22723 1.23274 1.23393 1.23968 1.24740 1.25108 1.25560 1.25819 1.26609 1.27029 1.28419 1.29528 1.30456 1.30777 1.31767 1.32639 1.33396 1.33438 1.34004 1.35306 1.35735 1.36965 1.37464 1.37882 1.38376 1.39272 1.39936 1.40393 1.41378 1.42077 1.42999 1.44168 1.44442 1.45276 1.45528 1.46014 1.46365 1.47569 1.48605 1.48876 1.49661 1.50894 1.51371 1.51944 1.52904 1.53333 1.53740 1.54253 1.54894 1.56054 1.56988 1.57489 1.57660 1.59129 1.59930 1.60325 1.60984 1.61533 1.62653 1.63198 1.63733 1.64883 1.66833 1.67219 1.68867 1.69589 1.69996 1.72008 1.72674 1.75661 1.76263 1.76872 1.78015 1.78996 1.79359 1.81306 1.83005 1.85680 1.87875 1.89602 1.90525 1.91026 1.93239 1.95086 1.97194 1.98782 2.00317 2.01936 2.04027 2.07637 2.08459 2.09788 2.10743 2.11215 2.12191 2.13383 2.16538 2.18135 2.20187 2.20907 2.22508 2.22904 2.24844 2.24952 2.26559 2.27770 2.30260 2.31107 2.31593 2.32542 2.33945 2.34671 2.36218 2.38211 2.38693 2.44733 2.70395 2.72361 2.73229 2.74019 2.74510 2.74699 2.75116 2.75472 2.76855 2.77214 2.78076 2.80238 2.81732 2.82968 2.84470 2.85008 2.85746 2.88045 2.89476 2.90236 2.91147 2.93445 2.94499 2.98263 2.99145 3.00198 3.01416 3.03692 3.07069 3.08035 3.12856 3.13049 3.13871 3.15970 3.16527 3.17287 3.18275 3.19079 3.19890 3.21367 3.21603 3.22124 3.23413 3.25049 3.25177 3.25830 3.26476 3.27791 3.28638 3.28965 3.29761 3.30640 3.32334 3.32480 3.33320 3.34284 3.35443 3.35798 3.36122 3.36912 3.37430 3.38693 3.39011 3.40048 3.40168 3.40998 3.42251 3.43018 3.43580 3.43850 3.44823 3.46193 3.46432 3.46796 3.47494 3.48202 3.48574 3.49335 3.49970 3.50174 3.50415 3.51490 3.51915 3.52815 3.53219 3.53449 3.54150 3.55167 3.56044 3.56739 3.57041 3.57167 3.57969 3.58838 3.59115 3.61246 3.61549 3.62724 3.63377 3.64022 3.65725 3.66102 3.68906 3.71802 3.80230 3.81957 3.82826 3.83544 3.84303 3.85474 3.86275 3.91074 3.91623 3.93826 3.94221 3.95275 3.97540 3.99644 4.00366 4.01837 4.02708 4.03573 4.05306 4.05975 4.06983 4.07662 4.09739 4.11634 4.12390 4.12982 4.14367 4.15595 4.16140 4.16954 4.17383 4.17930 4.19214 4.19652 4.20257 4.21893 4.22647 4.24448 4.24795 4.25592 4.26833 4.28223 4.29212 4.30198 4.31893 4.32832 4.33920 4.34248 4.34509 4.35459 4.35724 4.36545 4.36853 4.38536 4.39247 4.40023 4.41184 4.41751 4.45805 4.48220 4.53146 4.63962 4.64534 4.64981 4.65104 4.66012 4.67692 4.70782 4.73038 4.73590 4.74714 4.76887 4.77958 4.78965 4.79591 4.83865 4.85944 4.86325 4.87094 4.88083 4.88407 4.88533 4.89291 4.90699 4.91584 4.91647 4.92572 4.94038 4.95516 4.96814 4.99732 5.01934 5.02250 5.02572 5.03193 5.04583 5.04722 5.05097 5.06614 5.07072 5.12708 5.13294 5.15352 5.16285 5.16801 5.18738 5.19003 5.19994 5.21054 5.21557 5.22428 5.22759 5.24059 5.24575 5.25123 5.26350 5.26492 5.27367 5.28068 5.28763 5.29164 5.29280 5.30216 5.30495 5.31020 5.31507 5.32052 5.32878 5.33169 5.33448 5.33823 5.34674 5.35331 5.35624 5.36311 5.37397 5.37966 5.38506 5.38704 5.38994 5.40297 5.40905 5.41334 5.41605 5.42418 5.42874 5.43315 5.44106 5.44806 5.44936 5.45699 5.46114 5.46551 5.47456 5.48073 5.48884 5.49839 5.50407 5.51611 5.53035 5.53716 5.55833 5.56068 5.57031 5.57617 5.57868 5.58406 5.58624 5.59307 5.59519 5.59692 5.59979 5.60678 5.60798 5.60969 5.61969 5.62778 5.63148 5.63626 5.64502 5.65749 5.66841 5.67272 5.67836 5.69106 5.69605 5.70326 5.71458 5.73237 5.73795 5.74152 5.74401 5.75790 5.76382 5.77637 5.78888 5.81905 5.84073 5.84674 5.88101 5.89288 5.89804 5.90901 5.91565 5.93009 5.93870 5.95895 5.97363 5.97977 6.00250 6.05210 6.93714 6.95110 6.95647 6.96211 6.96402 6.97268 6.97999 6.98870 6.99813 6.99987 7.00753 7.01744 7.02034 7.02230 7.03283 7.04215 7.04744 7.04949 7.05753 7.05910 7.07484 7.08526 7.09135 7.09961 7.10307 7.10744 7.13584 7.16732 7.16870 7.20107 14.36397 14.37005 14.37091 14.37698 14.37962 14.38150 14.38196 14.38486 14.38651 14.38772 14.39058 14.39331 14.39692 14.40286 14.40481 14.40507 14.40595 14.41128 14.41250 14.41697 14.42198 14.42751 14.42888 14.43315 14.43435 14.44414 14.45062 14.45315 14.46000 14.46233 14.46778 14.47424 14.47861 14.48172 14.48690 14.48873 14.49913 14.50403 14.51235 14.51675 14.51904 14.52501 14.52836 14.56069 14.57414 14.67444 14.67761 14.68237 14.68459 14.68676 14.68802 14.69112 14.69969 14.70170 14.70372 14.71278 14.71469 14.73913 14.76910 14.81582 15.05107 15.05567 15.05982 15.06283 15.06552 15.06593 15.07276 15.07652 15.08037 15.08234 15.08622 15.08935 15.09022 15.09451 15.13665 50.01534 50.02515 50.02687 50.03629 50.04499 50.04924 50.05324 50.06033 50.06341 50.07800 50.08825 50.09606 50.09932 50.12497 50.15219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.816790 0.384639 0.457795 -0.766447 0.318700 -0.916906 0.454873 0.474304 0.468942 -0.824553 0.418367 -0.753541 0.293413 -0.736358 0.283793 0.434322 -0.817120 0.507108 0.308430 -0.802368 0.300971 0.489381 -0.873655 0.442417 0.428479 -0.863959 0.418791 0.450934 -0.930966 0.532374 0.435822 -0.796011 0.302931 0.502985 -0.764703 0.324247 0.442869 -0.815145 0.488920 0.298493 -0.802494 0.388599 0.391883 0.397389 0.438846 -0.00000 1.8691 3.5816 1.7627 4.4077 -123.5191 -137.5090 -78.7738 -3.5863 3.8317 10.6793 -10.2518 -24.2417 34.4935 -3.5863 3.8317 10.6793 18.7858 39.8553 -11.2506 37.2507 7.6660 52.0509 13.4868 42.1056 47.6807 -67.2879 -3953.3673 -2773.7653 -1100.6932 8.6719 43.2520 -76.3378 124.4877 57.5784 115.0132 -1251.8338 -532.8659 -647.0952 -33.7131 19.4007 33.1920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF120 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2673507 RMSD=5.795e-09 Dipole=0.4061938,-0.9418712,-1.3982542 Quadrupole=-6.3231977,-13.0035334,19.3267312,1.2844342,-4.7597071,-16.8214544 PG=C01 [X(H30O15)] 0 -0.6346176295 -1.6013194591 0.6966379333 0 -0.2771904988 3.0512485478 -0.4999788338 0 2.0756049548 0.7248273582 2.1251689007 0 3.6347703401 0.5600226215 -0.8690737048 0 4.290746231 1.0540967851 -1.3758001017 0 1.2309483007 1.8677787097 -0.5766514495 0 1.1844634936 1.6686581442 0.3845316649 0 2.821582295 1.1169406377 -0.8492430588 0 0.6603060109 1.1778395119 -0.9882475909 0 -1.148724086 3.448578049 -0.3059518547 0 -1.2893395622 3.2222146569 0.6404429349 0 1.1815245096 1.1409603614 2.1345314645 0 0.5697906707 0.3929044978 2.1228732005 0 -2.6267643036 -2.6695587941 -0.8805214842 0 -2.3365297839 -2.5127033864 -1.7879222426 0 -1.851685939 -2.4275204013 -0.3313027954 0 -2.320852234 0.0510114872 2.1767422036 0 -2.963969085 -0.0559597221 1.4310013518 0 -2.7754892291 -0.2692649806 2.9658059308 0 -2.6848760555 1.6243471738 -1.6163585703 0 -3.0739609158 1.998155085 -2.4162161859 0 -2.1939378542 2.3583453449 -1.1693387982 0 -3.9053011908 -0.2903179439 -0.0160613693 0 -3.5444281734 0.4048870516 -0.6038082621 0 -3.5387775233 -1.127792483 -0.3683612098 0 2.836076195 -2.0818268135 -1.3571776306 0 3.1272490914 -1.1493926894 -1.2952055522 0 2.0771671811 -2.0825793315 -1.979533427 0 -0.4592396649 -0.0589482077 -1.5720167567 0 -0.5615739024 -0.5804810848 -0.7430265188 0 -1.2962603231 0.4373598778 -1.6858279722 0 1.9673371015 -2.3872115068 1.1889131814 0 2.116723613 -3.2881902277 1.5013726775 0 2.2703230688 -2.3707300607 0.2444235487 0 -1.2978058312 2.6350839897 2.3580612649 0 -0.353244165 2.4229924177 2.4268377894 0 -1.7245853702 1.7519818316 2.3170390747 0 0.6031883515 -2.0994735939 -3.0465995973 0 0.142320378 -1.3343319103 -2.6349827747 0 0.8334868794 -1.8080389821 -3.9372228245 0 3.5872781747 -0.1866672371 1.8534940705 0 3.7615027483 0.1034794547 0.9361337099 0 -1.082714498 -1.0928124896 1.4015494508 0 3.1181014168 -1.0380642415 1.7392963952 0 0.2515840202 -1.8802602749 1.0121662193