Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF96 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1343,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8313,-.0593,-2.1223;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5056;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4283,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520748/Gau-2052851.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520748/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF96 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 33 26 24 25 34 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.7775 0.9791 0.964 0.9824 0.9888 1.7051 0.9819 1.8503 0.9622 1.8924 1.7653 0.9754 0.9825 1.7764 1.7495 0.9724 1.6747 0.9622 1.7033 0.9853 0.9834 1.7597 1.795 0.9774 0.987 1.712 1.7893 0.9757 0.9853 1.9429 1.8678 0.9624 0.9842 1.916 0.9938 0.9628 1.7373 0.9631 0.9838 1.6945 0.9696 0.9719 1.8213 0.9733 0.9793 0.9622 1.7869 0.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 40 5 5 5 7 7 8 7 7 9 4 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 17 16 16 16 21 21 22 20 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 20 20 20 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 6 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 38 21 22 33 22 33 33 26 24 25 34 25 34 34 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 102.8808 99.1026 104.3416 97.8173 105.6845 96.3286 121.0601 108.6615 120.9925 104.3883 98.5891 94.2377 164.4589 103.7805 105.4674 99.7622 104.5784 98.3915 104.9359 102.7899 95.0601 96.229 109.5654 113.7408 98.5627 108.7153 113.368 112.6709 164.4799 98.6581 94.5786 90.1863 104.3171 151.0452 102.3643 162.5476 120.1987 100.2393 98.9481 106.0536 128.8092 97.0069 95.7743 115.3503 121.9921 105.4069 101.7545 112.2494 104.2634 103.0403 99.5482 103.7084 104.6102 95.5327 164.0852 105.6707 106.7663 103.7413 121.4814 91.3362 115.5715 116.0137 106.2914 104.654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 29 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 29 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 41 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 41 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 38 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 38 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 2 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 2 -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 -2 175.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5997 171.4253 179.0164 183.1063 172.8603 171.6177 175.0412 167.3446 175.6283 172.8934 175.2162 167.9813 176.8418 176.9098 173.4817 177.6598 179.3474 170.7471 187.0088 170.7787 174.5229 185.7199 184.6841 179.3469 179.339 177.1435 167.3697 183.7744 173.0357 175.56 178.4694 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 40 40 42 42 2 2 2 42 42 42 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 5 8 36 9 15 15 15 15 25 25 25 15 15 15 16 16 16 9 19 22 9 9 9 18 18 18 19 19 19 17 17 17 16 22 33 16 16 21 21 22 22 20 20 20 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 33 37 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 7 7 7 7 7 20 20 20 20 20 20 23 23 23 23 23 23 18 18 18 20 20 20 20 20 20 20 20 20 38 38 38 21 21 21 32 32 32 32 32 32 26 26 26 34 34 34 29 29 29 29 29 29 38 38 38 38 38 38 34 34 35 35 35 35 11 27 11 27 18 39 41 18 39 41 24 25 34 24 25 34 24 25 34 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 6 6 6 4 4 21 22 33 21 22 33 5 24 34 5 24 34 38 38 38 16 21 33 16 21 33 16 21 33 39 40 41 26 26 26 34 37 34 37 34 37 27 28 31 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 36 101.5996 -1.7653 -5.0124 -108.3774 -76.352 157.4383 40.0676 25.5405 -100.6692 141.96 -114.6951 0.7296 98.6139 11.2516 126.6763 -135.4394 136.5055 -108.0698 -10.1855 129.0326 19.6392 29.9836 -79.4098 -119.7058 130.9008 -96.978 -0.292 7.7218 104.4079 -153.2282 -29.6105 89.1099 107.9267 -128.4556 -9.7352 89.4067 -152.7338 -34.3337 -17.3744 100.4851 -141.1147 53.2705 178.0032 -53.7381 159.8561 -75.4113 52.8474 -163.728 -54.3073 -56.3279 53.0928 -46.9188 -160.5742 52.509 -55.2536 41.402 -108.8149 -4.0613 98.3378 155.0652 -100.1812 2.218 -5.4305 120.6298 -104.5932 97.529 -136.4107 -1.6338 -39.3966 -164.2534 69.6112 7.6484 106.6727 -82.6071 -106.9336 -7.9094 162.8109 127.2097 -133.766 36.9543 142.9657 21.0476 -85.9116 53.6113 -43.4076 159.9918 1.5808 -95.272 -101.2163 161.9309 95.6107 -1.2421 -37.378 -147.4615 70.3558 -45.4747 173.2559 56.1006 -144.7084 -39.9233 -41.9403 62.8449 70.2757 175.0608 139.4122 -80.3122 42.958 32.9582 173.2339 -63.496 -52.1905 54.3373 -22.8671 87.2605 -127.8822 -17.7547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1284.8143624977 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.57D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00113 0.00227 0.00274 0.00398 0.00406 0.00451 0.00467 0.00513 0.00623 0.00680 0.00768 0.00811 0.00957 0.01008 0.01105 0.01139 0.01343 0.01425 0.01475 0.01529 0.02046 0.02072 0.02179 0.02325 0.02564 0.02725 0.02981 0.03131 0.03144 0.03375 0.03574 0.03662 0.03835 0.04000 0.04077 0.04296 0.04348 0.04501 0.04596 0.04666 0.04836 0.04858 0.04960 0.05025 0.05127 0.05209 0.05294 0.05351 0.05380 0.05467 0.05513 0.05667 0.05755 0.05812 0.05969 0.06018 0.06059 0.06194 0.06339 0.06406 0.06520 0.06583 0.06682 0.06773 0.06971 0.07005 0.07073 0.07139 0.07232 0.07425 0.07475 0.07635 0.07691 0.07879 0.07953 0.08048 0.08276 0.08341 0.08478 0.08731 0.08928 0.09269 0.09460 0.09726 0.10519 0.11649 0.12538 0.12910 0.13683 0.15064 0.38538 0.39635 0.40936 0.45020 0.46242 0.46957 0.47686 0.48065 0.48358 0.48419 0.48822 0.49154 0.49788 0.49808 0.50080 0.50562 0.50886 0.51282 0.51876 0.52167 0.53387 0.54397 0.54847 0.54901 0.54969 0.55001 0.55010 0.59400 0.96495 -1.21650246e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 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2.08833 1.91469 1.85109 1.85550 2.00248 1.83569 1.92082 1.81128 1.82069 1.83942 1.65718 2.89927 1.92879 1.90974 1.81031 2.10618 1.53004 1.89321 2.10976 1.85854 1.94659 3.01137 3.06784 2.94329 3.02239 3.20356 2.96412 2.90524 3.08371 2.86658 3.00527 3.06473 2.99665 2.94996 3.09655 3.09857 3.05302 3.04366 3.15177 2.93490 3.24601 2.97824 3.06680 3.24247 3.24632 3.14785 3.12086 3.05379 3.05435 3.24017 3.01736 3.06312 3.05317 1.82316 0.06769 -0.03957 -1.79504 -1.45978 2.64817 0.43310 0.32571 -1.84952 2.21860 -2.12595 -0.05917 1.56892 0.17997 2.24675 -2.40834 2.41322 -1.80319 -0.17510 2.36677 0.37672 0.58133 -1.40872 -1.93226 2.36088 -1.74482 0.00560 0.09924 1.84966 -2.67389 -0.56533 1.56337 1.89330 -2.28133 -0.15263 1.46189 -2.66990 -0.48768 -0.37372 1.77767 -2.32329 0.90086 3.00894 -0.92217 2.76121 -1.41390 0.93818 -3.04693 -1.07894 -1.07497 0.89303 -0.72909 -2.80444 1.02759 -1.07296 0.63367 -1.92943 -0.09051 1.73701 2.64897 -1.79529 0.03223 -0.06188 2.23633 -1.79092 1.73700 -2.24797 0.00797 -0.89745 -3.03175 0.96557 0.14908 1.82911 -1.26032 -1.81082 -0.13079 3.06297 2.21247 -2.39069 0.80307 2.75795 0.57693 -1.37680 0.94078 -0.75843 2.35585 0.01483 -1.68417 -1.42056 -3.11956 1.64982 -0.04919 -0.63310 -2.61786 1.29753 -0.80213 2.93829 0.96977 -2.96596 -0.95571 -1.15047 0.85978 0.90523 2.91548 2.83434 -1.14942 1.21673 0.88853 -3.09523 -0.72908 -0.93027 0.94212 -0.51313 1.52458 -2.35619 -0.31848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001483 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.959236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 33 26 24 25 34 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.8159 0.9798 0.9719 0.9833 0.9884 1.743 0.9827 1.8394 0.965 1.867 1.8013 0.9785 0.985 1.8068 1.7617 0.9782 1.7358 0.9649 1.7838 0.9852 0.9825 1.7759 1.8478 0.9802 0.9826 1.7599 1.7978 0.9787 0.9844 1.8583 1.8448 0.965 0.9862 1.8833 0.9908 0.9654 1.764 0.9651 0.9848 1.7404 0.9759 0.9764 1.8297 0.9775 0.9819 0.9648 1.8194 0.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 40 5 5 5 7 7 8 7 7 9 4 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 17 16 16 16 21 21 22 20 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 20 20 20 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 6 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 38 21 22 33 22 33 33 26 24 25 34 25 34 34 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 104.1 99.0484 104.5533 101.4096 106.2648 98.3518 124.297 99.7329 122.1652 105.252 97.3102 95.5046 165.6438 102.9733 106.6121 97.9287 105.2249 95.1838 110.9998 102.6881 96.0539 99.6172 107.8411 112.5918 97.1393 108.6085 114.2726 115.7889 164.5999 95.619 95.5926 80.6881 105.0821 150.0757 104.8316 165.7348 123.8612 100.9345 99.3519 106.4744 126.6156 92.5936 98.0669 119.6445 109.7293 106.0589 106.3078 114.7242 105.1732 110.0486 103.7565 104.3187 105.3984 94.9363 166.1203 110.4972 109.44 103.7217 120.6493 87.6725 108.4833 120.8849 106.4854 111.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 29 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 41 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 38 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 2 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 -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 -2 172.5436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7623 168.6323 173.173 183.5585 169.8302 166.4361 176.6782 164.242 172.17 175.5856 171.6927 169.0296 177.3903 177.5344 174.9405 174.3721 180.5745 168.1513 185.9968 170.6384 175.7303 185.7688 185.9989 180.3504 178.8134 174.9843 175.0052 185.6695 172.8942 175.4857 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 40 40 42 42 2 2 2 42 42 42 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 5 8 36 9 15 15 15 15 25 25 25 15 15 15 16 16 16 9 19 22 9 9 9 18 18 18 19 19 19 17 17 17 16 22 33 16 16 21 21 22 22 20 20 20 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 33 37 33 33 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 7 7 7 7 7 20 20 20 20 20 20 23 23 23 23 23 23 18 18 18 20 20 20 20 20 20 20 20 20 38 38 38 21 21 21 32 32 32 32 32 32 26 26 26 34 34 34 29 29 29 29 29 29 38 38 38 38 38 38 34 34 35 35 35 11 27 11 27 18 39 41 18 39 41 24 25 34 24 25 34 24 25 34 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 6 6 6 4 4 21 22 33 21 22 33 5 24 34 5 24 34 38 38 38 16 21 33 16 21 33 16 21 33 39 40 41 26 26 26 34 37 34 37 34 37 27 28 31 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 104.4669 3.873 -2.2601 -102.854 -83.6352 151.7572 24.833 18.6682 -105.9394 127.1363 -121.8122 -3.3894 89.9015 10.3134 128.7361 -137.9729 138.266 -103.3112 -10.0203 135.6079 21.5654 33.3045 -80.7379 -110.7085 135.2491 -99.952 0.3231 5.7021 105.9771 -153.2448 -32.435 89.54 108.4602 -130.73 -8.755 83.7726 -152.9744 -27.951 -21.3996 101.8534 -133.1232 51.6298 172.403 -52.8458 158.2249 -81.0018 53.7493 -174.5863 -61.8295 -61.5875 51.1693 -41.8137 -160.7284 58.845 -61.4293 36.3422 -110.5412 -5.1811 99.5262 151.7787 -102.8612 1.8461 -3.5452 128.1332 -102.6187 99.5245 -128.797 0.4511 -51.3653 -173.6551 55.3946 8.5414 104.8049 -72.2048 -103.7528 -7.4893 175.501 126.7872 -136.9493 46.041 157.9604 32.9954 -78.9557 53.9414 -43.4087 135.0249 0.8421 -96.4916 -81.4109 -178.7446 94.5105 -2.8232 -36.3314 -150.0426 74.2856 -46.0222 168.2976 55.5088 -169.8874 -54.7322 -65.8652 49.29 51.9037 167.0589 162.351 -65.9319 69.6507 50.8806 -177.4023 -41.8197 -53.2374 54.0466 -29.3997 87.3347 -134.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0453687804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1344,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8312,-.0593,-2.1224;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5055;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4282,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; 0.000000 1.777517 0.000000 6.442660 6.759762 0.000000 5.947366 6.106228 3.713506 0.000000 6.091862 5.964646 4.134821 0.981864 0.000000 3.147318 3.536749 4.306932 2.802258 3.035561 0.000000 4.116020 4.449014 3.972202 1.850279 2.209477 0.975428 0.000000 6.580122 6.820926 4.431579 0.962213 1.549427 3.457599 2.487267 0.000000 3.107054 3.516108 3.619529 3.102723 3.367893 0.982498 1.546949 3.893758 0.000000 2.757665 0.982423 7.054001 6.329558 6.037917 4.016041 4.836513 7.066487 4.006526 0.000000 3.090854 1.538154 6.552783 5.539032 5.168028 3.473176 4.181873 6.268421 3.555526 0.972436 0.000000 6.189976 6.658497 0.988828 4.414783 4.893169 4.483482 4.326821 5.138811 3.677448 7.037099 6.660877 0.000000 6.710659 7.047392 1.543592 5.177831 5.547301 5.224248 5.123363 5.935961 4.360884 7.354162 7.017506 0.962240 0.000000 4.158792 3.182964 5.418420 3.911309 3.366045 2.752513 3.038910 4.650039 2.943521 2.898286 1.949394 5.788958 6.208717 0.000000 3.564003 3.003802 4.969450 3.341456 3.011563 1.776386 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0.4122182 0.2379338 0.2150193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.72D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 -7.84863692e-01 -7.71966505e-01 2.91163254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000325730 0.002561446 0.002480974 0.001751103 0.000679062 -0.000342499 -0.000121051 -0.001470135 0.000562412 0.000064611 0.001668938 -0.002276017 -0.001919633 -0.000828334 0.001026667 0.001594739 0.002634644 0.002600549 0.000403623 -0.002298553 -0.000603899 0.002422927 -0.001677290 0.000558983 -0.000784094 0.000741711 -0.001781569 -0.001090919 0.001960118 0.001798833 0.000306829 -0.003904353 0.000233829 0.002290355 0.000510728 -0.000893358 -0.001880165 0.000524671 -0.002821368 -0.000523689 0.000635484 0.001557110 0.000845367 0.000344784 0.000407832 -0.000936482 -0.000073720 -0.000853941 0.000294493 -0.000833764 0.000639526 0.000641145 0.001941629 -0.000004626 0.000035408 0.000742851 0.000057802 -0.001953089 -0.003259925 -0.000270858 -0.000843941 0.001939395 0.000225447 0.001265692 0.000518974 -0.000427052 -0.000297343 -0.001144812 -0.002703965 -0.000407505 -0.001899265 0.001949356 -0.000551512 0.002367029 0.000963533 0.000046253 -0.000916562 -0.001608001 -0.000047563 -0.000049739 0.000486262 -0.002734747 0.000495359 0.000586343 -0.000389156 0.000886313 -0.001974294 0.000251615 0.002740333 0.001084910 -0.001327987 -0.002063335 0.000890783 -0.000813149 -0.002265897 -0.002805953 -0.000941218 0.004870576 0.000675682 0.001934401 -0.001039943 0.003478791 0.000562385 -0.001035797 -0.002653875 0.002385210 0.000091592 0.003108752 -0.002258732 -0.000070844 0.000985852 0.000325309 -0.001609275 0.000754013 0.001879664 0.001210382 -0.001750191 -0.000411561 0.000333575 -0.003026739 -0.000481444 0.000512781 -0.000323143 0.001739578 -0.004470831 0.000007107 0.004870576 0.001611929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74461495013 -1070.74461568093 -0.000000730805 -1070.74461567909 0.000000001843 -1070.74461569097 -0.000000011877 -1070.74461569112 -0.000000000155 -1070.74461569 5 1.067083881951e+03 -5.096614455990e+03 1.676037010149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30263.600S Tue Nov 5 08:14:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.723223 0.409127 0.427139 -0.741001 0.406296 -0.816396 0.423439 0.345265 0.378038 -0.792711 0.384856 -0.754865 0.312946 -0.810026 0.399478 0.403791 -0.870258 0.426183 0.466542 -0.859081 0.430229 0.404932 -0.771382 0.351561 0.417800 -0.778570 0.438091 0.340147 -0.730476 0.312205 0.424167 -0.710053 0.372450 0.356408 -0.730813 0.352588 0.370074 -0.794708 0.348035 0.404996 0.440101 0.336681 -0.00000 -19.13095 -19.13046 -19.12988 -19.12928 -19.12486 -19.12045 -19.11942 -19.11837 -19.11694 -19.11557 -19.11552 -19.11473 -19.11446 -19.11309 -1.03047 -1.02643 -1.02096 -1.01728 -1.01611 -1.01386 -1.00880 -1.00669 -1.00526 -1.00143 -0.99758 -0.99512 -0.99129 -0.98617 -0.54969 -0.54534 -0.54017 -0.53845 -0.53617 -0.53381 -0.53107 -0.53075 -0.52640 -0.52381 -0.52164 -0.51924 -0.51834 -0.51612 -0.44168 -0.43152 -0.42963 -0.42081 -0.41712 -0.41406 -0.40245 -0.40044 -0.39733 -0.39281 -0.38724 -0.37977 -0.37954 -0.36313 -0.33218 -0.33077 -0.32843 -0.32659 -0.32465 -0.32404 -0.32204 -0.32095 -0.31981 -0.31717 -0.31625 -0.31443 -0.31334 -0.31254 0.00025 0.02319 0.03773 0.04674 0.05669 0.05966 0.07654 0.07895 0.08724 0.09502 0.09874 0.10834 0.11039 0.11711 0.11989 0.13076 0.13088 0.13785 0.14063 0.14245 0.14623 0.15169 0.15783 0.15959 0.16533 0.16986 0.17501 0.18297 0.18485 0.18705 0.19459 0.19504 0.20053 0.20491 0.20995 0.21642 0.21979 0.22154 0.22797 0.23001 0.23538 0.23679 0.24283 0.24483 0.24790 0.25439 0.25745 0.26040 0.26233 0.26560 0.26704 0.27511 0.27613 0.27773 0.27933 0.28240 0.28588 0.29101 0.29398 0.29679 0.29834 0.30401 0.31126 0.31168 0.31683 0.32884 0.33257 0.35493 0.36357 0.38141 0.38429 0.40227 0.41919 0.44439 0.45020 0.45924 0.46875 0.47865 0.48772 0.49217 0.50480 0.51207 0.51879 0.52125 0.52639 0.53616 0.54321 0.54438 0.55290 0.56178 0.56549 0.57131 0.57785 0.57959 0.58857 0.59790 0.61095 0.61224 0.61804 0.62421 0.63788 0.63960 0.65458 0.66130 0.66350 0.67463 0.68736 0.69344 0.70275 0.71544 0.72452 0.72534 0.94097 0.95031 0.96012 0.96392 0.96826 0.97548 0.98371 0.98866 0.99337 1.00155 1.01185 1.02016 1.02669 1.03272 1.03719 1.03916 1.04855 1.05101 1.05860 1.06395 1.06740 1.07143 1.07541 1.07970 1.08483 1.08848 1.09660 1.09743 1.10378 1.10893 1.11875 1.12485 1.12559 1.12946 1.13771 1.14849 1.15587 1.17148 1.17185 1.19179 1.20118 1.20911 1.24293 1.24825 1.25771 1.26840 1.27804 1.28420 1.29296 1.29833 1.30221 1.30884 1.31944 1.32999 1.33551 1.34516 1.34548 1.35667 1.36301 1.36631 1.37211 1.38171 1.39202 1.39768 1.40507 1.41297 1.42018 1.42339 1.43248 1.44814 1.45122 1.46164 1.47395 1.49269 1.50305 1.50507 1.51001 1.52893 1.54528 1.55197 1.56859 1.57229 1.58027 1.59419 1.60111 1.60760 1.61009 1.62333 1.62662 1.63493 1.64807 1.65610 1.67100 1.68344 1.69145 1.70330 1.70406 1.71796 1.73102 1.73185 1.75688 1.76326 1.76881 1.78636 1.79641 1.80379 1.80571 1.82758 1.83392 1.84587 1.86527 1.91950 2.02298 2.03186 2.04375 2.04631 2.04703 2.05890 2.21538 2.22913 2.23546 2.24129 2.26316 2.28180 2.29154 2.30548 2.31933 2.32895 2.33852 2.34142 2.34644 2.37416 2.38960 2.39719 2.41716 2.42104 2.43480 2.45568 2.49434 2.50764 2.55391 2.56438 2.56681 2.57862 2.60308 2.61505 2.67503 2.68530 2.69306 2.70129 2.71064 2.72067 2.72967 2.73427 2.74660 2.76192 2.76335 2.77031 2.78856 2.80171 2.81360 2.82986 2.83926 2.84872 2.87263 2.88739 2.89000 2.90818 3.06812 3.07584 3.07716 3.08051 3.08619 3.09129 3.10039 3.10464 3.11092 3.11762 3.12123 3.12950 3.13281 3.13620 3.13854 3.14311 3.14654 3.15176 3.15597 3.16229 3.16429 3.16718 3.17014 3.17159 3.18070 3.19242 3.20967 3.21640 3.29142 3.30116 3.30813 3.31704 3.32000 3.33524 3.33700 3.34321 3.34856 3.36106 3.36459 3.37816 3.39875 3.42003 3.68184 3.68547 3.69601 3.70156 3.71553 3.72261 3.72643 3.72897 3.73658 3.76141 3.76252 3.77382 3.79019 3.84662 3.90715 3.90728 3.91868 3.92296 3.93020 3.93382 3.94042 3.94357 3.95321 3.97256 3.97700 3.99460 4.00984 4.03442 4.99736 5.01080 5.02372 5.02662 5.03283 5.03680 5.04233 5.04805 5.05162 5.07069 5.08908 5.09279 5.11469 5.22762 5.36325 5.38869 5.39244 5.41061 5.41719 5.43134 5.45527 5.46432 5.47935 5.49105 5.49810 5.51398 5.52576 5.57107 5.65069 5.65792 5.66374 5.67293 5.67648 5.68036 5.70153 5.72385 5.73131 5.74124 5.74941 5.76425 5.78076 5.79959 49.87932 49.88444 49.91282 49.92046 49.92350 49.92750 49.93471 49.94208 49.94318 49.95144 49.95531 49.96281 49.97524 49.99613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.748369 0.390956 0.418396 -0.740300 0.393151 -0.845377 0.455201 0.355695 0.376971 -0.776075 0.383853 -0.750813 0.316649 -0.789458 0.390818 0.385573 -0.849535 0.425112 0.446830 -0.836264 0.427396 0.398680 -0.765491 0.358294 0.415224 -0.756422 0.418547 0.341841 -0.745494 0.321102 0.421203 -0.745945 0.386363 0.365450 -0.741738 0.361119 0.370231 -0.775205 0.348361 0.394257 0.430173 0.369040 -0.00000 -9.26932644e-01 -7.71547260e-01 5.91074499e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3560 -1.9611 0.1502 3.0691 -73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1198 18.9461 -0.7581 -18.1880 -27.5930 26.1495 8.1198 -99.2688 -0.5334 -2.7051 11.3500 -58.6309 50.0952 8.2543 3.7496 -33.8013 -64.5397 -2908.7177 -1699.0504 -1408.8819 -399.3645 419.1627 -337.4420 -19.5627 265.9684 46.1453 -828.5267 -832.3946 -426.9442 170.3898 -31.7138 33.7860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7446157 9.88E-9 1.128E-5 -3.1131509,12.6024221,-9.4892713,-14.3544389,-4.6528176,-25.8666814 C01 [X(H28O14)] -0.3802866 0.8184915 0.8021451 -0.000007546 0.000006743 -0.000003253 0.000002201 -0.000002070 -0.000001916 -0.000003838 0.000002478 0.000006459 -0.000009185 -0.000026559 -0.000012406 0.000005597 0.000007076 -0.000004356 -0.000013136 -0.000020778 0.000009768 0.000013727 0.000021575 0.000006565 -0.000003108 -0.000001207 0.000000611 -0.000010437 0.000011827 -0.000008480 -0.000007412 -0.000010504 0.000002833 -0.000002976 -0.000002992 -0.000001493 0.000009458 0.000002353 -0.000012727 0.000003447 0.000002024 -0.000000074 -0.000003281 -0.000006138 0.000006866 0.000001474 0.000001996 -0.000002138 -0.000002309 -0.000005962 -0.000003797 -0.000006839 -0.000001912 -0.000000367 0.000020940 -0.000011038 0.000012420 -0.000002644 0.000006295 0.000006030 0.000009435 0.000002728 0.000021051 -0.000000155 0.000005547 -0.000031705 -0.000003957 -0.000001270 -0.000003102 -0.000014041 -0.000017070 0.000006885 0.000006093 -0.000003322 -0.000005061 -0.000004024 0.000018330 -0.000002320 -0.000012149 0.000002754 0.000003677 0.000014508 -0.000000481 0.000006929 0.000001454 -0.000001234 0.000002753 0.000013218 -0.000008178 0.000019569 0.000000562 0.000001176 -0.000006271 0.000005585 0.000007375 -0.000008300 0.000029161 -0.000031126 -0.000016277 0.000001083 -0.000000020 -0.000001643 -0.000034152 0.000035948 0.000002347 0.000007426 -0.000000817 -0.000004252 0.000001714 0.000001579 0.000003629 -0.000012360 0.000011592 -0.000005301 -0.000007915 0.000005379 -0.000035785 0.000009637 0.000004738 0.000019528 0.000009331 -0.000005690 0.000026006 -0.000002798 0.000006460 0.000005561 -0.000001790 -0.000007605 0.000001537 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7446,2.4847,1.4202;.1299,2.3095,2.2323;1.036,-1.9091,-2.9901;2.1191,-3.1313,.5165;1.3437,-3.373,1.0697;1.9418,-.3551,.8164;2.1615,-1.3045,.7278;2.8331,-3.7256,.7775;1.5151,-.1073,-.0361;-.7286,2.0616,2.6426;-.7111,1.0839,2.6148;1.2433,-1.1094,-3.5326;.5801,-1.0998,-4.2335;-.5129,-.7152,2.0757;.3967,-.561,1.7302;-1.0718,-.584,1.2784;.5912,.5014,-1.4071;.7713,1.4614,-1.4881;.8369,.0639,-2.2519;-1.8473,-.1516,-.3421;-2.2513,.6852,-.0347;-1.008,.1155,-.7818;-.2912,-3.4327,1.8235;-.5044,-3.9582,2.6043;-.4135,-2.4884,2.08;-2.5833,2.3558,.674;-1.9479,2.3136,1.4331;-3.4474,2.5478,1.0594;-1.5474,4.216,-1.0576;-1.5703,5.0798,-.6279;-1.9697,3.5983,-.4173;-1.7434,-2.9654,-.5731;-1.8853,-2.0048,-.4755;-1.3485,-3.2387,.2771;.6977,-3.2488,-1.9276;1.3006,-3.2363,-1.1583;-.1918,-3.1327,-1.5283;.9841,3.2179,-1.1695;1.5423,3.7576,-1.7423;1.524,2.7723,.5098;.0934,3.6452,-1.1628;1.9735,1.5444,1.3305; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF96 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7446,2.4847,1.4202;.1299,2.3095,2.2323;1.036,-1.9091,-2.9901;2.1191,-3.1313,.5165;1.3437,-3.373,1.0697;1.9418,-.3551,.8164;2.1615,-1.3045,.7278;2.8331,-3.7256,.7775;1.5151,-.1073,-.0361;-.7286,2.0616,2.6426;-.7111,1.0839,2.6148;1.2433,-1.1094,-3.5326;.5801,-1.0998,-4.2335;-.5129,-.7152,2.0757;.3967,-.561,1.7302;-1.0718,-.584,1.2784;.5912,.5014,-1.4071;.7713,1.4614,-1.4881;.8369,.0639,-2.2519;-1.8473,-.1516,-.3421;-2.2513,.6852,-.0347;-1.008,.1155,-.7818;-.2912,-3.4327,1.8235;-.5044,-3.9582,2.6043;-.4135,-2.4884,2.08;-2.5833,2.3558,.674;-1.9479,2.3136,1.4331;-3.4474,2.5478,1.0594;-1.5474,4.216,-1.0576;-1.5703,5.0798,-.6279;-1.9697,3.5983,-.4173;-1.7434,-2.9654,-.5731;-1.8853,-2.0048,-.4755;-1.3485,-3.2387,.2771;.6977,-3.2488,-1.9276;1.3006,-3.2363,-1.1583;-.1918,-3.1327,-1.5283;.9841,3.2179,-1.1695;1.5423,3.7576,-1.7423;1.524,2.7723,.5098;.0934,3.6452,-1.1628;1.9735,1.5444,1.3305; Optimization 14H2O CONF96 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 33 26 24 25 34 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.8159 0.9798 0.9719 0.9833 0.9884 1.743 0.9827 1.8394 0.965 1.867 1.8013 0.9785 0.985 1.8068 1.7617 0.9782 1.7358 0.9649 1.7838 0.9852 0.9825 1.7759 1.8478 0.9802 0.9826 1.7599 1.7978 0.9787 0.9844 1.8583 1.8448 0.965 0.9862 1.8833 0.9908 0.9654 1.764 0.9651 0.9848 1.7404 0.9759 0.9764 1.8297 0.9775 0.9819 0.9648 1.8194 0.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 40 5 5 5 7 7 8 7 7 9 4 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 17 16 16 16 21 21 22 20 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 20 20 20 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 6 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 38 21 22 33 22 33 33 26 24 25 34 25 34 34 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 104.1 99.0484 104.5533 101.4096 106.2648 98.3518 124.297 99.7329 122.1652 105.252 97.3102 95.5046 165.6438 102.9733 106.6121 97.9287 105.2249 95.1838 110.9998 102.6881 96.0539 99.6172 107.8411 112.5918 97.1393 108.6085 114.2726 115.7889 164.5999 95.619 95.5926 80.6881 105.0821 150.0757 104.8316 165.7348 123.8612 100.9345 99.3519 106.4744 126.6156 92.5936 98.0669 119.6445 109.7293 106.0589 106.3078 114.7242 105.1732 110.0486 103.7565 104.3187 105.3984 94.9363 166.1203 110.4972 109.44 103.7217 120.6493 87.6725 108.4833 120.8849 106.4854 111.5378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 29 1 12 4 6 6 14 12 17 14 10 26 20 4 32 1 29 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 41 2 3 5 9 15 16 19 22 25 27 31 33 36 37 40 41 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 38 10 35 23 17 14 20 17 20 23 26 29 32 35 35 38 38 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 2 3 1 1 1 2 1 4 2 3 3 1 3 16 1 4 2 -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 -2 172.5436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7623 168.6323 173.173 183.5585 169.8302 166.4361 176.6782 164.242 172.17 175.5856 171.6927 169.0296 177.3903 177.5344 174.9405 174.3721 180.5745 168.1513 185.9968 170.6384 175.7303 185.7688 185.9989 180.3504 178.8134 174.9843 175.0052 185.6695 172.8942 175.4857 174.9356 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 40 40 42 42 2 2 2 42 42 42 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 5 8 36 9 15 15 15 15 25 25 25 15 15 15 16 16 16 9 19 22 9 9 9 18 18 18 19 19 19 17 17 17 16 22 33 16 16 21 21 22 22 20 20 20 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 33 37 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 7 7 7 7 7 20 20 20 20 20 20 23 23 23 23 23 23 18 18 18 20 20 20 20 20 20 20 20 20 38 38 38 21 21 21 32 32 32 32 32 32 26 26 26 34 34 34 29 29 29 29 29 29 38 38 38 38 38 38 34 34 35 35 35 35 11 27 11 27 18 39 41 18 39 41 24 25 34 24 25 34 24 25 34 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 6 6 6 4 4 21 22 33 21 22 33 5 24 34 5 24 34 38 38 38 16 21 33 16 21 33 16 21 33 39 40 41 26 26 26 34 37 34 37 34 37 27 28 31 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 36 104.4669 3.873 -2.2601 -102.854 -83.6352 151.7572 24.833 18.6682 -105.9394 127.1363 -121.8122 -3.3894 89.9015 10.3134 128.7361 -137.9729 138.266 -103.3112 -10.0203 135.6079 21.5654 33.3045 -80.7379 -110.7085 135.2491 -99.952 0.3231 5.7021 105.9771 -153.2448 -32.435 89.54 108.4602 -130.73 -8.755 83.7726 -152.9744 -27.951 -21.3996 101.8534 -133.1232 51.6298 172.403 -52.8458 158.2249 -81.0018 53.7493 -174.5863 -61.8295 -61.5875 51.1693 -41.8137 -160.7284 58.845 -61.4293 36.3422 -110.5412 -5.1811 99.5262 151.7787 -102.8612 1.8461 -3.5452 128.1332 -102.6187 99.5245 -128.797 0.4511 -51.3653 -173.6551 55.3946 8.5414 104.8049 -72.2048 -103.7528 -7.4893 175.501 126.7872 -136.9493 46.041 157.9604 32.9954 -78.9557 53.9414 -43.4087 135.0249 0.8421 -96.4916 -81.4109 -178.7446 94.5105 -2.8232 -36.3314 -150.0426 74.2856 -46.0222 168.2976 55.5088 -169.8874 -54.7322 -65.8652 49.29 51.9037 167.0589 162.351 -65.9319 69.6507 50.8806 -177.4023 -41.8197 -53.2374 54.0466 -29.3997 87.3347 -134.9961 -18.2617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00023 0.00025 0.00025 0.00039 0.00058 0.00065 0.00082 0.00133 0.00149 0.00169 0.00190 0.00205 0.00234 0.00244 0.00260 0.00268 0.00301 0.00368 0.00383 0.00437 0.00447 0.00453 0.00490 0.00507 0.00537 0.00579 0.00594 0.00615 0.00636 0.00673 0.00690 0.00740 0.00759 0.00809 0.00841 0.00858 0.00933 0.00944 0.00965 0.00981 0.01020 0.01052 0.01063 0.01095 0.01103 0.01146 0.01152 0.01177 0.01199 0.01235 0.01272 0.01287 0.01317 0.01332 0.01370 0.01436 0.01454 0.01494 0.01518 0.01559 0.01595 0.01612 0.01640 0.01657 0.01715 0.01727 0.01800 0.01858 0.01897 0.01911 0.02011 0.02081 0.02120 0.02872 0.03632 0.03673 0.03911 0.04211 0.04376 0.04662 0.04746 0.04848 0.04988 0.05146 0.05203 0.05478 0.05611 0.05657 0.06896 0.08357 0.32725 0.33376 0.35579 0.37570 0.40009 0.41523 0.42350 0.42736 0.43318 0.43465 0.43686 0.44049 0.44557 0.44999 0.45199 0.45537 0.45755 0.45936 0.47092 0.47215 0.47437 0.48545 0.52593 0.52654 0.52704 0.52765 0.52774 0.52788 0.54254 Angle between quadratic step and forces= 73.98 degrees. 1 2 3 0.00166176 0.00000365 0.00000000 0.00000502 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 3.43155 1.85163 1.83661 1.85815 1.86778 3.29376 1.85708 3.47602 1.82360 3.52814 3.40390 1.84914 1.86135 3.41437 3.32919 1.84851 3.28024 1.82348 3.37087 1.86170 1.85666 3.35605 3.49189 1.85223 1.85683 3.32579 3.39726 1.84954 1.86032 3.51176 3.48626 1.82357 1.86361 3.55896 1.87243 1.82428 3.33340 1.82376 1.86099 3.28891 1.84427 1.84515 3.45762 1.84720 1.85556 1.82324 3.43818 1.86697 1.81689 1.72872 1.82480 1.76993 1.85467 1.71656 2.16939 1.74067 2.13219 1.83699 1.69838 1.66687 2.89103 1.79722 1.86073 1.70918 1.83652 1.66127 1.93731 1.79225 1.67646 1.73865 1.88218 1.96510 1.69540 1.89558 1.99443 2.02090 2.87281 1.66887 1.66841 1.40827 1.83403 2.61931 1.82966 2.89262 2.16179 1.76164 1.73402 1.85833 2.20986 1.61606 1.71159 2.08819 1.91514 1.85108 1.85542 2.00231 1.83562 1.92071 1.81089 1.82071 1.83955 1.65695 2.89935 1.92854 1.91009 1.81029 2.10573 1.53017 1.89339 2.10984 1.85852 1.94670 3.01145 3.06763 2.94319 3.02244 3.20370 2.96410 2.90486 3.08362 2.86656 3.00493 3.06455 2.99660 2.95012 3.09604 3.09856 3.05329 3.04337 3.15162 2.93479 3.24626 2.97820 3.06707 3.24228 3.24629 3.14771 3.12088 3.05405 3.05442 3.24054 3.01757 3.06280 3.05320 1.82329 0.06760 -0.03945 -1.79514 -1.45971 2.64866 0.43342 0.32582 -1.84899 2.21895 -2.12602 -0.05916 1.56908 0.18000 2.24687 -2.40808 2.41320 -1.80312 -0.17489 2.36680 0.37639 0.58127 -1.40914 -1.93223 2.36054 -1.74449 0.00564 0.09952 1.84965 -2.67463 -0.56610 1.56277 1.89299 -2.28167 -0.15280 1.46211 -2.66991 -0.48784 -0.37349 1.77768 -2.32344 0.90111 3.00900 -0.92233 2.76155 -1.41375 0.93810 -3.04711 -1.07913 -1.07490 0.89307 -0.72979 -2.80524 1.02704 -1.07214 0.63429 -1.92931 -0.09043 1.73706 2.64904 -1.79527 0.03222 -0.06188 2.23635 -1.79103 1.73703 -2.24793 0.00787 -0.89649 -3.03085 0.96682 0.14908 1.82919 -1.26021 -1.81083 -0.13071 3.06307 2.21285 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-0.00874 0.00060 0.00096 0.00025 0.00061 3.43115 1.85159 1.83663 1.85817 1.86782 3.29344 1.85708 3.47806 1.82360 3.52747 3.40431 1.84903 1.86142 3.41334 3.32861 1.84852 3.27984 1.82348 3.37121 1.86177 1.85669 3.35523 3.49148 1.85219 1.85681 3.32610 3.39751 1.84950 1.86028 3.51207 3.48685 1.82356 1.86368 3.56012 1.87248 1.82427 3.33335 1.82374 1.86096 3.28830 1.84427 1.84508 3.45660 1.84723 1.85562 1.82322 3.43908 1.86700 1.81766 1.72869 1.82476 1.76883 1.85462 1.71670 2.16980 1.74103 2.13211 1.83699 1.69969 1.66753 2.88934 1.79723 1.86018 1.70942 1.83649 1.66067 1.93701 1.79211 1.67615 1.73893 1.88158 1.96588 1.69456 1.89540 1.99530 2.02082 2.87278 1.67011 1.66917 1.40865 1.83409 2.61942 1.82954 2.89207 2.16005 1.76175 1.73397 1.85834 2.21199 1.61553 1.71163 2.08917 1.91165 1.85111 1.85678 2.00361 1.83573 1.92179 1.81215 1.82054 1.83950 1.65858 2.89873 1.92880 1.91007 1.81025 2.10888 1.52973 1.89229 2.10821 1.85867 1.94644 3.01162 3.06782 2.94406 3.02240 3.20361 2.96368 2.90538 3.08373 2.86671 3.00518 3.06509 2.99686 2.95017 3.09630 3.09825 3.05329 3.04334 3.15175 2.93524 3.24592 2.97805 3.06686 3.24225 3.24646 3.14793 3.12063 3.05382 3.05299 3.24056 3.01757 3.06351 3.05229 1.82316 0.06727 -0.03969 -1.79558 -1.45980 2.64568 0.43195 0.32597 -1.85173 2.21772 -2.12447 -0.05840 1.56934 0.18136 2.24744 -2.40801 2.41438 -1.80273 -0.17499 2.36620 0.37571 0.58173 -1.40876 -1.93287 2.35983 -1.74502 0.00534 0.09917 1.84953 -2.67187 -0.56356 1.56503 1.89402 -2.28086 -0.15226 1.46142 -2.66952 -0.48510 -0.37418 1.77806 -2.32070 0.90030 3.00787 -0.92265 2.76044 -1.41517 0.93749 -3.04635 -1.07824 -1.07466 0.89344 -0.73053 -2.80519 1.02629 -1.07240 0.63510 -1.92923 -0.09014 1.73715 2.64949 -1.79461 0.03269 -0.06249 2.23371 -1.79154 1.73627 -2.25072 0.00722 -0.90234 -3.03718 0.96003 0.14856 1.83021 -1.26128 -1.81044 -0.12879 3.06290 2.21268 -2.38886 0.80283 2.76097 0.58106 -1.37233 0.93478 -0.76546 2.35285 0.01555 -1.68475 -1.42260 -3.12290 1.65117 -0.04913 -0.62659 -2.61169 1.30456 -0.79435 2.94659 0.97772 -2.97050 -0.95858 -1.15562 0.85630 0.90167 2.91359 2.83799 -1.14317 1.22121 0.89119 -3.08998 -0.72560 -0.93831 0.93455 -0.51252 1.52524 -2.35587 -0.31811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.014331 0.001662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.517713e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1282.7801332193 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0450227616 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.815899 0.000000 6.265645 6.774270 0.000000 5.700535 6.041725 3.868114 0.000000 5.881870 5.925821 4.326560 0.982724 0.000000 2.909978 3.519594 4.210078 2.797937 3.086999 0.000000 3.874453 4.410419 3.931290 1.839430 2.250429 0.978524 0.000000 6.337656 6.770963 4.552302 0.965006 1.558268 3.486578 2.513000 0.000000 2.981874 3.592302 3.493212 3.132837 3.452115 0.984983 1.560384 3.935915 0.000000 2.791083 0.983289 7.113881 6.292460 6.025175 4.038082 4.832147 7.046680 4.112544 0.000000 3.069166 1.534788 6.589814 5.493685 5.145241 3.513213 4.185359 6.250488 3.660848 0.978190 0.000000 6.139941 6.794268 0.988387 4.609765 5.129824 4.468874 4.362624 5.286680 3.647471 7.216389 6.813293 0.000000 6.794730 7.323353 1.552080 5.390462 5.820123 5.282993 5.211255 6.089378 4.413344 7.680290 7.303056 0.964946 0.000000 3.970603 3.096217 5.430202 3.898162 3.394493 2.782250 3.052309 4.684383 2.990310 2.842260 1.888610 5.890086 6.414715 0.000000 3.345083 2.926302 4.950420 3.323482 3.039733 1.806804 2.161476 4.105851 2.139197 2.996158 2.171580 5.358548 5.990709 0.985171 0.000000 4.167660 3.275105 4.941548 4.153363 3.695430 3.057349 3.358056 5.036721 2.940588 2.996314 2.167520 5.364847 5.777161 0.982500 1.536577 0.000000 3.641052 4.089863 2.917932 4.385251 4.659547 2.738888 3.207010 5.259825 1.761730 4.536078 4.267447 2.745464 3.248426 3.850894 3.317968 3.340027 0.000000 3.233029 3.869347 3.699570 5.189189 5.499248 3.159220 3.807037 6.024062 2.263293 4.435381 4.378821 3.318413 3.759447 4.369006 3.819434 3.903178 0.980159 0.000000 4.490925 5.064624 2.115985 4.417772 4.806446 3.287983 3.536359 5.246155 2.323617 5.513407 5.207860 1.783785 2.312290 4.599741 4.054771 4.065252 0.982591 1.594003 0.000000 4.791382 4.073513 4.291175 5.034604 4.748943 3.967417 4.306315 5.994401 3.376545 3.880441 3.400116 4.544034 4.683359 2.818551 3.081772 1.847827 2.739876 3.282123 3.301329 0.000000 4.617592 3.667105 5.125527 5.828292 5.532825 4.403222 4.900332 6.779807 3.848828 3.373570 3.090523 5.260000 5.369553 3.072028 3.417574 2.174061 3.161810 3.442532 3.852134 0.978734 0.000000 4.247199 3.897832 3.626792 4.691015 4.596532 3.387773 3.787002 5.651525 2.640404 3.948643 3.544461 3.759706 3.989072 3.016798 2.956524 2.176725 1.759932 2.340150 2.359560 0.984438 1.558349 0.000000 6.270849 5.772141 5.220463 2.758368 1.801265 3.933479 3.427211 3.307758 4.216566 5.572224 4.604651 6.036584 6.548920 2.738184 2.954419 3.003583 5.166495 6.004060 5.487071 4.228108 4.924653 4.460004 0.000000 6.926149 6.310689 6.153724 3.453313 2.472399 4.707721 4.203621 3.811861 5.087193 6.024078 5.046389 6.987955 7.490077 3.285782 3.621720 3.669451 6.097499 6.909981 6.446626 4.997462 5.619353 5.321151 0.964990 0.000000 5.461217 4.830961 5.304927 3.045002 2.211565 3.419814 3.140224 3.710535 3.723852 4.595424 3.624369 6.012312 6.540261 1.775948 2.119810 2.168481 4.701918 5.453115 5.181033 3.658211 4.233300 3.914547 0.986182 1.563174 0.000000 4.393696 3.129230 6.686921 7.228080 6.956786 5.276923 5.992869 8.144445 4.834032 2.720658 2.981581 6.659277 6.784645 3.960168 4.301647 3.360468 4.224648 4.090029 5.050937 2.803794 1.844848 3.101607 6.331061 6.922041 5.490981 0.000000 3.696457 2.226183 6.804374 6.857616 6.580569 4.757277 5.520453 7.730448 4.473364 1.735830 2.106751 6.823360 7.081762 3.412664 3.721440 3.031158 4.218728 4.080859 5.137641 3.039515 2.213205 3.258953 5.993146 6.541517 5.082526 0.990848 0.000000 5.204861 3.772158 7.507575 7.970690 7.616437 6.126074 6.812491 8.881424 5.733700 3.183472 3.471245 7.514247 7.585504 4.504633 4.989179 3.936996 5.155748 5.046515 5.957338 3.436779 2.469247 3.905996 6.805322 7.305908 5.967334 0.965369 1.562985 0.000000 4.469225 4.155902 6.922867 8.360808 8.395042 6.048254 6.886220 9.253412 5.395647 4.359310 4.898595 6.501795 6.547519 5.933422 5.862730 5.359471 4.300503 3.626208 4.934721 4.436007 3.742810 4.145015 8.269366 9.017511 7.488612 2.744486 3.159579 3.297665 0.000000 4.681596 4.329638 7.824239 9.074290 9.100716 6.630149 7.518242 9.944867 6.064282 4.529260 5.217329 7.393245 7.470757 6.481550 6.422528 5.996834 5.122645 4.394973 5.795847 5.246574 4.486499 4.998438 8.950377 9.657605 8.120875 3.184605 3.470146 3.575125 0.965090 0.000000 4.290956 3.617970 6.781250 7.929500 7.860576 5.696582 6.512746 8.839348 5.100994 3.642115 4.135244 6.495414 6.567821 5.190813 5.245176 4.601524 4.138696 3.636724 4.871838 3.752689 2.951629 3.631475 7.567992 8.269132 6.760641 1.763957 2.252751 2.338361 0.984795 1.548787 0.000000 6.770721 6.261261 3.831788 4.016588 3.520585 4.724887 4.438364 4.831781 4.367476 6.053139 5.255974 4.596048 4.719882 3.686950 3.957992 3.090298 4.261981 5.172798 4.318907 2.825160 3.724850 3.174330 2.840895 3.551940 3.005760 5.529528 5.651057 5.997018 7.200415 8.047288 6.569467 0.000000 6.076632 5.477770 3.855705 4.276461 3.832232 4.363157 4.279647 5.176381 3.918729 5.253149 4.524270 4.464939 4.584686 3.171034 3.486690 2.399299 3.644441 4.483049 3.852995 1.858344 2.750283 2.314983 3.140975 3.899745 2.988397 4.563225 4.721767 5.051939 6.257101 7.093252 5.604032 0.975947 0.000000 6.605423 6.065553 4.257698 3.477474 2.809617 4.408172 4.032940 4.239497 4.254900 5.837196 4.955458 5.075927 5.351571 3.209588 3.510999 2.850717 4.537323 5.449864 4.698833 3.187846 4.038470 3.533852 1.883319 2.577990 2.165072 5.742895 5.702988 6.204948 7.575891 8.370577 6.900234 0.976414 1.541818 0.000000 6.721383 6.965748 1.742981 2.829772 3.068631 4.177435 3.602005 3.479206 3.757059 7.149906 6.433579 2.729612 3.154205 4.889932 4.549061 4.528885 3.787642 4.731286 3.331444 4.310849 5.268380 3.942196 3.883621 4.741974 4.227757 6.996079 7.016683 7.726891 7.843534 8.729229 7.501933 2.806050 3.213760 3.007937 0.000000 6.290901 6.604696 2.277426 1.867011 2.232593 3.551306 2.833792 2.516993 3.331101 6.828735 6.078445 3.188147 3.813177 4.483694 4.039442 4.312807 3.812512 4.738938 3.507432 4.482250 5.408905 4.087290 3.385784 4.235119 3.739542 7.050790 6.933198 7.804959 7.978598 8.813690 7.612853 3.111540 3.483247 3.012987 0.977498 0.000000 6.633147 6.622902 2.267460 3.085676 3.027400 4.214862 3.737745 3.849492 3.780698 6.683182 5.934233 3.189105 3.470764 4.351616 4.192548 3.892023 3.719456 4.694178 3.435112 3.610331 4.587848 3.431359 3.366687 4.225828 3.672080 6.379101 6.443279 7.040111 7.487500 8.375952 7.049932 1.829695 2.290974 2.146771 0.981921 1.541112 0.000000 2.796856 3.623155 5.440918 6.666513 6.970166 4.198496 5.043640 7.444570 3.552930 4.336234 4.663580 4.937269 5.309743 5.314366 4.799346 4.967306 2.755042 1.797752 3.337808 4.478304 4.262683 3.707252 7.403766 8.243425 6.713771 4.107176 4.023421 5.005542 2.723494 3.207057 3.071727 6.784409 5.999315 7.015823 6.517286 6.461939 6.468506 0.000000 3.415020 4.459734 5.824498 7.272591 7.667573 4.860112 5.666527 8.000823 4.224796 5.221199 5.586662 5.194395 5.543070 6.229557 5.658700 5.899829 3.408760 2.435410 3.794797 5.360189 5.171733 4.548751 8.232696 9.089290 7.579408 4.982440 4.934508 5.848934 3.197694 3.560694 3.756983 7.573706 6.823342 7.834711 7.059529 7.022344 7.108347 0.964818 0.000000 0.979843 2.263738 5.865399 5.933443 6.173345 3.170010 4.132074 6.633824 2.930816 3.182453 3.503863 5.611345 6.195360 4.331699 3.724372 4.312028 3.114717 2.505293 3.928672 4.543149 4.348004 3.890708 6.597181 7.334883 5.821861 4.131664 3.621675 5.006668 3.738261 4.024121 3.707774 6.690964 5.950994 6.666126 6.548065 6.239800 6.478157 1.819407 2.458304 0.000000 3.277903 3.648508 5.922681 7.269334 7.470054 4.830721 5.687778 8.099314 4.167903 4.202873 4.634356 5.435469 5.672819 5.465224 5.114028 5.020290 3.192332 2.309574 3.816376 4.342267 3.941006 3.717077 7.691719 8.506439 6.956512 3.493012 3.560617 4.321932 1.740417 2.260992 2.194087 6.886297 6.025738 7.179148 6.962561 6.986548 6.793707 0.987959 1.564582 2.367716 0.000000 0.971894 2.190247 5.610145 4.748252 4.964441 1.968126 2.918051 5.368231 2.192205 3.047970 3.011346 5.588043 6.315988 3.441406 2.660608 3.715729 3.239325 3.065449 4.039523 4.502484 4.522265 3.923405 5.490346 6.167756 4.745857 4.674830 3.997392 5.519582 5.023671 5.375186 4.777237 6.146310 5.545172 5.918081 5.934502 5.431595 5.893817 3.166981 3.811360 1.543781 3.763576 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2077,-.4209,2.4972;-2.3975,-1.7415,1.2653;2.2505,2.8986,-.3949;3.4236,-.1696,1.6477;3.4761,-.9763,1.089;.651,-.1541,2.0232;1.6287,-.1193,2.0466;4.1248,-.2505,2.3058;.3829,.5308,1.3681;-2.3454,-2.4434,.5786;-1.3827,-2.5365,.4324;1.5424,3.5767,-.2696;1.4525,4.0106,-1.1268;.4527,-2.1968,.1446;.4979,-1.5503,.8866;.2699,-1.6225,-.6313;-.2994,1.5799,.1281;-1.2,1.8385,.4157;.2315,2.395,-.0107;-.195,-.3134,-1.8497;-1.1119,-.6285,-1.9837;-.2676,.412,-1.1881;3.1731,-2.2344,-.164;3.5958,-3.1019,-.168;2.208,-2.3942,-.0391;-2.8581,-1.1878,-1.7799;-2.7454,-1.6895,-.9329;-3.2364,-1.812,-2.4117;-4.3686,1.0132,-1.1426;-5.2472,.7147,-.8776;-3.8862,.1952,-1.4035;2.5959,-.4225,-2.2745;1.6215,-.4383,-2.2212;2.883,-1.1193,-1.6536;3.4282,1.6223,-.5425;3.4804,1.1071,.2866;3.1185,.9668,-1.2048;-2.9006,1.8366,.9986;-3.2851,2.6271,1.3964;-2.4716,.3921,2.0181;-3.4895,1.5871,.2456;-1.2372,-.3809,2.53; 0.4122182 0.2379338 0.2150193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.72D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74461569112 -1070.74461569 1 1.067083847466e+03 -5.096614483005e+03 1.676037071648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.16D+01 1.39D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.96D+00 1.29D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.06D-02 1.28D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.43D-05 5.41D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.97D-08 1.83D-05. 73 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.09D-10 5.70D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.03D-14 2.68D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.57D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.776 -2.646 156.277 3.071 1.528 153.847 148.975 -3.035 144.999 3.341 1.549 142.422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14727.100S Tue Nov 5 08:46:03 2024 -19.13095 -19.13046 -19.12988 -19.12928 -19.12486 -19.12045 -19.11942 -19.11837 -19.11694 -19.11557 -19.11552 -19.11473 -19.11446 -19.11309 -1.03047 -1.02643 -1.02096 -1.01728 -1.01611 -1.01386 -1.00880 -1.00669 -1.00526 -1.00143 -0.99758 -0.99512 -0.99129 -0.98617 -0.54969 -0.54534 -0.54017 -0.53845 -0.53617 -0.53381 -0.53107 -0.53075 -0.52640 -0.52381 -0.52164 -0.51924 -0.51833 -0.51612 -0.44168 -0.43152 -0.42963 -0.42081 -0.41712 -0.41406 -0.40245 -0.40044 -0.39733 -0.39281 -0.38724 -0.37977 -0.37954 -0.36313 -0.33218 -0.33077 -0.32843 -0.32659 -0.32465 -0.32404 -0.32204 -0.32095 -0.31981 -0.31717 -0.31625 -0.31443 -0.31334 -0.31254 0.00025 0.02319 0.03773 0.04674 0.05669 0.05966 0.07654 0.07895 0.08724 0.09502 0.09874 0.10834 0.11039 0.11711 0.11989 0.13076 0.13088 0.13785 0.14063 0.14245 0.14623 0.15169 0.15783 0.15959 0.16533 0.16986 0.17501 0.18297 0.18485 0.18705 0.19459 0.19504 0.20053 0.20491 0.20995 0.21642 0.21979 0.22154 0.22797 0.23001 0.23538 0.23679 0.24283 0.24483 0.24790 0.25439 0.25745 0.26040 0.26233 0.26560 0.26704 0.27511 0.27613 0.27773 0.27933 0.28240 0.28588 0.29101 0.29398 0.29679 0.29834 0.30401 0.31126 0.31168 0.31683 0.32884 0.33257 0.35493 0.36357 0.38141 0.38429 0.40227 0.41919 0.44439 0.45020 0.45924 0.46875 0.47865 0.48772 0.49217 0.50480 0.51207 0.51879 0.52125 0.52639 0.53616 0.54321 0.54438 0.55290 0.56178 0.56549 0.57131 0.57785 0.57959 0.58857 0.59790 0.61095 0.61224 0.61804 0.62421 0.63788 0.63960 0.65458 0.66130 0.66350 0.67463 0.68736 0.69344 0.70275 0.71544 0.72452 0.72534 0.94098 0.95031 0.96012 0.96392 0.96826 0.97548 0.98371 0.98866 0.99338 1.00155 1.01185 1.02016 1.02669 1.03272 1.03719 1.03916 1.04855 1.05101 1.05860 1.06395 1.06740 1.07143 1.07541 1.07970 1.08483 1.08848 1.09660 1.09743 1.10378 1.10893 1.11875 1.12485 1.12559 1.12946 1.13771 1.14849 1.15587 1.17148 1.17185 1.19179 1.20118 1.20911 1.24293 1.24825 1.25771 1.26840 1.27804 1.28421 1.29296 1.29833 1.30221 1.30885 1.31944 1.32999 1.33551 1.34516 1.34548 1.35667 1.36301 1.36631 1.37211 1.38171 1.39202 1.39768 1.40507 1.41297 1.42018 1.42339 1.43248 1.44814 1.45122 1.46164 1.47395 1.49269 1.50305 1.50507 1.51001 1.52893 1.54528 1.55197 1.56859 1.57229 1.58027 1.59419 1.60111 1.60760 1.61009 1.62333 1.62662 1.63493 1.64807 1.65610 1.67100 1.68344 1.69145 1.70330 1.70406 1.71796 1.73102 1.73185 1.75688 1.76326 1.76881 1.78636 1.79641 1.80379 1.80571 1.82758 1.83392 1.84587 1.86527 1.91950 2.02298 2.03187 2.04375 2.04631 2.04703 2.05890 2.21538 2.22913 2.23546 2.24129 2.26316 2.28180 2.29154 2.30548 2.31933 2.32895 2.33852 2.34142 2.34644 2.37416 2.38960 2.39719 2.41716 2.42104 2.43480 2.45568 2.49434 2.50764 2.55391 2.56438 2.56681 2.57862 2.60308 2.61505 2.67503 2.68530 2.69306 2.70129 2.71064 2.72067 2.72967 2.73427 2.74660 2.76192 2.76335 2.77031 2.78856 2.80171 2.81360 2.82986 2.83926 2.84872 2.87263 2.88739 2.89000 2.90818 3.06812 3.07584 3.07716 3.08051 3.08619 3.09129 3.10039 3.10464 3.11092 3.11762 3.12123 3.12950 3.13281 3.13620 3.13854 3.14311 3.14654 3.15176 3.15597 3.16229 3.16429 3.16718 3.17014 3.17159 3.18070 3.19242 3.20967 3.21640 3.29142 3.30116 3.30813 3.31704 3.32000 3.33524 3.33700 3.34321 3.34856 3.36106 3.36459 3.37816 3.39875 3.42003 3.68184 3.68547 3.69601 3.70156 3.71553 3.72261 3.72643 3.72897 3.73658 3.76141 3.76252 3.77382 3.79019 3.84662 3.90715 3.90728 3.91868 3.92296 3.93020 3.93382 3.94042 3.94357 3.95321 3.97256 3.97700 3.99460 4.00984 4.03442 4.99736 5.01081 5.02372 5.02662 5.03283 5.03681 5.04233 5.04805 5.05162 5.07069 5.08908 5.09279 5.11469 5.22762 5.36325 5.38870 5.39244 5.41061 5.41719 5.43134 5.45527 5.46432 5.47935 5.49105 5.49810 5.51398 5.52576 5.57107 5.65069 5.65792 5.66374 5.67293 5.67648 5.68036 5.70153 5.72385 5.73132 5.74124 5.74941 5.76425 5.78076 5.79959 49.87932 49.88444 49.91282 49.92046 49.92350 49.92750 49.93471 49.94208 49.94318 49.95144 49.95531 49.96282 49.97524 49.99613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.748370 0.390956 0.418395 -0.740300 0.393151 -0.845376 0.455201 0.355695 0.376971 -0.776074 0.383853 -0.750812 0.316648 -0.789459 0.390818 0.385573 -0.849536 0.425112 0.446830 -0.836263 0.427396 0.398680 -0.765489 0.358293 0.415224 -0.756423 0.418547 0.341842 -0.745494 0.321102 0.421204 -0.745945 0.386363 0.365450 -0.741738 0.361118 0.370230 -0.775204 0.348360 0.394257 0.430173 0.369040 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.014927 0.008546 -0.013205 -0.001266 -0.015768 -0.013067 0.022407 -0.010187 0.008028 0.003966 -0.003189 0.005868 -0.010389 0.003329 -0.00000 -9.26931697e-01 -7.71544654e-01 5.91092520e-02 1.60775840e+02 -2.64574731e+00 1.56277172e+02 3.07126547e+00 1.52792297e+00 1.53847153e+02 -7.7496 0.0006 0.0011 0.0016 3.8264 9.5123 25.1701 31.4410 41.7400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9655 31.3621 41.6615 44.7139 49.2041 51.3460 59.1416 64.0385 64.2197 69.3946 72.1770 74.7966 86.5206 98.4031 125.6195 134.1563 157.6215 162.7052 169.6028 172.3506 175.0688 190.3445 191.7524 200.5348 205.1500 211.2279 215.4927 221.9478 228.4472 232.6473 239.2069 248.5473 250.4052 254.6827 261.4661 265.6829 268.1171 271.9409 274.5847 276.9170 285.9241 301.5464 402.7610 410.1602 435.0954 455.8390 465.4995 471.4795 477.9510 485.1133 504.8724 523.5468 543.7559 550.3541 571.2178 579.7022 590.8193 619.0887 628.3964 639.5950 647.2039 665.1532 670.3459 678.7188 688.4434 723.1185 724.6908 744.3354 747.1476 749.3770 762.3197 776.3334 790.8950 802.8365 829.7077 853.5285 903.8071 929.2316 1590.6544 1595.2455 1600.2249 1608.5232 1613.6475 1622.8124 1630.5561 1633.1998 1640.7603 1646.0865 1658.7463 1664.1744 1672.1749 1677.5192 3257.1369 3305.2083 3311.6162 3337.3954 3363.5406 3375.8830 3408.0209 3418.7439 3435.2439 3443.3292 3452.4652 3455.6278 3472.4342 3491.4688 3521.0969 3527.1654 3530.0576 3560.1508 3565.7806 3574.7191 3612.2964 3683.3843 3826.1170 3828.8340 3830.1821 3833.1452 3833.7884 3834.6915 5.5807 5.4405 6.1223 5.7194 6.3017 6.6207 6.6906 6.7148 6.7711 7.0581 7.0065 6.2092 6.6070 6.9149 5.8743 6.0777 6.0999 5.6113 2.9995 5.2334 4.1317 5.3667 5.9024 4.6175 3.0914 4.8998 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF96 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1282.7801332193 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0450227616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.815899 0.000000 6.265645 6.774270 0.000000 5.700535 6.041725 3.868114 0.000000 5.881870 5.925821 4.326560 0.982724 0.000000 2.909978 3.519594 4.210078 2.797937 3.086999 0.000000 3.874453 4.410419 3.931290 1.839430 2.250429 0.978524 0.000000 6.337656 6.770963 4.552302 0.965006 1.558268 3.486578 2.513000 0.000000 2.981874 3.592302 3.493212 3.132837 3.452115 0.984983 1.560384 3.935915 0.000000 2.791083 0.983289 7.113881 6.292460 6.025175 4.038082 4.832147 7.046680 4.112544 0.000000 3.069166 1.534788 6.589814 5.493685 5.145241 3.513213 4.185359 6.250488 3.660848 0.978190 0.000000 6.139941 6.794268 0.988387 4.609765 5.129824 4.468874 4.362624 5.286680 3.647471 7.216389 6.813293 0.000000 6.794730 7.323353 1.552080 5.390462 5.820123 5.282993 5.211255 6.089378 4.413344 7.680290 7.303056 0.964946 0.000000 3.970603 3.096217 5.430202 3.898162 3.394493 2.782250 3.052309 4.684383 2.990310 2.842260 1.888610 5.890086 6.414715 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4.403222 4.900332 6.779807 3.848828 3.373570 3.090523 5.260000 5.369553 3.072028 3.417574 2.174061 3.161810 3.442532 3.852134 0.978734 0.000000 4.247199 3.897832 3.626792 4.691015 4.596532 3.387773 3.787002 5.651525 2.640404 3.948643 3.544461 3.759706 3.989072 3.016798 2.956524 2.176725 1.759932 2.340150 2.359560 0.984438 1.558349 0.000000 6.270849 5.772141 5.220463 2.758368 1.801265 3.933479 3.427211 3.307758 4.216566 5.572224 4.604651 6.036584 6.548920 2.738184 2.954419 3.003583 5.166495 6.004060 5.487071 4.228108 4.924653 4.460004 0.000000 6.926149 6.310689 6.153724 3.453313 2.472399 4.707721 4.203621 3.811861 5.087193 6.024078 5.046389 6.987955 7.490077 3.285782 3.621720 3.669451 6.097499 6.909981 6.446626 4.997462 5.619353 5.321151 0.964990 0.000000 5.461217 4.830961 5.304927 3.045002 2.211565 3.419814 3.140224 3.710535 3.723852 4.595424 3.624369 6.012312 6.540261 1.775948 2.119810 2.168481 4.701918 5.453115 5.181033 3.658211 4.233300 3.914547 0.986182 1.563174 0.000000 4.393696 3.129230 6.686921 7.228080 6.956786 5.276923 5.992869 8.144445 4.834032 2.720658 2.981581 6.659277 6.784645 3.960168 4.301647 3.360468 4.224648 4.090029 5.050937 2.803794 1.844848 3.101607 6.331061 6.922041 5.490981 0.000000 3.696457 2.226183 6.804374 6.857616 6.580569 4.757277 5.520453 7.730448 4.473364 1.735830 2.106751 6.823360 7.081762 3.412664 3.721440 3.031158 4.218728 4.080859 5.137641 3.039515 2.213205 3.258953 5.993146 6.541517 5.082526 0.990848 0.000000 5.204861 3.772158 7.507575 7.970690 7.616437 6.126074 6.812491 8.881424 5.733700 3.183472 3.471245 7.514247 7.585504 4.504633 4.989179 3.936996 5.155748 5.046515 5.957338 3.436779 2.469247 3.905996 6.805322 7.305908 5.967334 0.965369 1.562985 0.000000 4.469225 4.155902 6.922867 8.360808 8.395042 6.048254 6.886220 9.253412 5.395647 4.359310 4.898595 6.501795 6.547519 5.933422 5.862730 5.359471 4.300503 3.626208 4.934721 4.436007 3.742810 4.145015 8.269366 9.017511 7.488612 2.744486 3.159579 3.297665 0.000000 4.681596 4.329638 7.824239 9.074290 9.100716 6.630149 7.518242 9.944867 6.064282 4.529260 5.217329 7.393245 7.470757 6.481550 6.422528 5.996834 5.122645 4.394973 5.795847 5.246574 4.486499 4.998438 8.950377 9.657605 8.120875 3.184605 3.470146 3.575125 0.965090 0.000000 4.290956 3.617970 6.781250 7.929500 7.860576 5.696582 6.512746 8.839348 5.100994 3.642115 4.135244 6.495414 6.567821 5.190813 5.245176 4.601524 4.138696 3.636724 4.871838 3.752689 2.951629 3.631475 7.567992 8.269132 6.760641 1.763957 2.252751 2.338361 0.984795 1.548787 0.000000 6.770721 6.261261 3.831788 4.016588 3.520585 4.724887 4.438364 4.831781 4.367476 6.053139 5.255974 4.596048 4.719882 3.686950 3.957992 3.090298 4.261981 5.172798 4.318907 2.825160 3.724850 3.174330 2.840895 3.551940 3.005760 5.529528 5.651057 5.997018 7.200415 8.047288 6.569467 0.000000 6.076632 5.477770 3.855705 4.276461 3.832232 4.363157 4.279647 5.176381 3.918729 5.253149 4.524270 4.464939 4.584686 3.171034 3.486690 2.399299 3.644441 4.483049 3.852995 1.858344 2.750283 2.314983 3.140975 3.899745 2.988397 4.563225 4.721767 5.051939 6.257101 7.093252 5.604032 0.975947 0.000000 6.605423 6.065553 4.257698 3.477474 2.809617 4.408172 4.032940 4.239497 4.254900 5.837196 4.955458 5.075927 5.351571 3.209588 3.510999 2.850717 4.537323 5.449864 4.698833 3.187846 4.038470 3.533852 1.883319 2.577990 2.165072 5.742895 5.702988 6.204948 7.575891 8.370577 6.900234 0.976414 1.541818 0.000000 6.721383 6.965748 1.742981 2.829772 3.068631 4.177435 3.602005 3.479206 3.757059 7.149906 6.433579 2.729612 3.154205 4.889932 4.549061 4.528885 3.787642 4.731286 3.331444 4.310849 5.268380 3.942196 3.883621 4.741974 4.227757 6.996079 7.016683 7.726891 7.843534 8.729229 7.501933 2.806050 3.213760 3.007937 0.000000 6.290901 6.604696 2.277426 1.867011 2.232593 3.551306 2.833792 2.516993 3.331101 6.828735 6.078445 3.188147 3.813177 4.483694 4.039442 4.312807 3.812512 4.738938 3.507432 4.482250 5.408905 4.087290 3.385784 4.235119 3.739542 7.050790 6.933198 7.804959 7.978598 8.813690 7.612853 3.111540 3.483247 3.012987 0.977498 0.000000 6.633147 6.622902 2.267460 3.085676 3.027400 4.214862 3.737745 3.849492 3.780698 6.683182 5.934233 3.189105 3.470764 4.351616 4.192548 3.892023 3.719456 4.694178 3.435112 3.610331 4.587848 3.431359 3.366687 4.225828 3.672080 6.379101 6.443279 7.040111 7.487500 8.375952 7.049932 1.829695 2.290974 2.146771 0.981921 1.541112 0.000000 2.796856 3.623155 5.440918 6.666513 6.970166 4.198496 5.043640 7.444570 3.552930 4.336234 4.663580 4.937269 5.309743 5.314366 4.799346 4.967306 2.755042 1.797752 3.337808 4.478304 4.262683 3.707252 7.403766 8.243425 6.713771 4.107176 4.023421 5.005542 2.723494 3.207057 3.071727 6.784409 5.999315 7.015823 6.517286 6.461939 6.468506 0.000000 3.415020 4.459734 5.824498 7.272591 7.667573 4.860112 5.666527 8.000823 4.224796 5.221199 5.586662 5.194395 5.543070 6.229557 5.658700 5.899829 3.408760 2.435410 3.794797 5.360189 5.171733 4.548751 8.232696 9.089290 7.579408 4.982440 4.934508 5.848934 3.197694 3.560694 3.756983 7.573706 6.823342 7.834711 7.059529 7.022344 7.108347 0.964818 0.000000 0.979843 2.263738 5.865399 5.933443 6.173345 3.170010 4.132074 6.633824 2.930816 3.182453 3.503863 5.611345 6.195360 4.331699 3.724372 4.312028 3.114717 2.505293 3.928672 4.543149 4.348004 3.890708 6.597181 7.334883 5.821861 4.131664 3.621675 5.006668 3.738261 4.024121 3.707774 6.690964 5.950994 6.666126 6.548065 6.239800 6.478157 1.819407 2.458304 0.000000 3.277903 3.648508 5.922681 7.269334 7.470054 4.830721 5.687778 8.099314 4.167903 4.202873 4.634356 5.435469 5.672819 5.465224 5.114028 5.020290 3.192332 2.309574 3.816376 4.342267 3.941006 3.717077 7.691719 8.506439 6.956512 3.493012 3.560617 4.321932 1.740417 2.260992 2.194087 6.886297 6.025738 7.179148 6.962561 6.986548 6.793707 0.987959 1.564582 2.367716 0.000000 0.971894 2.190247 5.610145 4.748252 4.964441 1.968126 2.918051 5.368231 2.192205 3.047970 3.011346 5.588043 6.315988 3.441406 2.660608 3.715729 3.239325 3.065449 4.039523 4.502484 4.522265 3.923405 5.490346 6.167756 4.745857 4.674830 3.997392 5.519582 5.023671 5.375186 4.777237 6.146310 5.545172 5.918081 5.934502 5.431595 5.893817 3.166981 3.811360 1.543781 3.763576 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.4122182 0.2379338 0.2150193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.72D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 483 487 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74461569112 -1070.74461569112 0.000000000003 -1070.74461569 2 1.067083870294e+03 -5.096614523833e+03 1.676037089649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT288.100S Tue Nov 5 08:46:40 2024 -19.13095 -19.13046 -19.12988 -19.12928 -19.12486 -19.12045 -19.11942 -19.11837 -19.11694 -19.11557 -19.11552 -19.11473 -19.11446 -19.11309 -1.03047 -1.02643 -1.02096 -1.01728 -1.01611 -1.01386 -1.00880 -1.00669 -1.00526 -1.00143 -0.99758 -0.99512 -0.99129 -0.98617 -0.54969 -0.54534 -0.54017 -0.53845 -0.53617 -0.53381 -0.53107 -0.53075 -0.52640 -0.52381 -0.52164 -0.51924 -0.51834 -0.51612 -0.44168 -0.43152 -0.42963 -0.42081 -0.41712 -0.41406 -0.40245 -0.40044 -0.39733 -0.39281 -0.38724 -0.37977 -0.37954 -0.36313 -0.33218 -0.33077 -0.32843 -0.32659 -0.32465 -0.32404 -0.32204 -0.32095 -0.31981 -0.31717 -0.31625 -0.31443 -0.31334 -0.31254 0.00025 0.02319 0.03773 0.04674 0.05669 0.05966 0.07654 0.07895 0.08724 0.09502 0.09874 0.10834 0.11039 0.11711 0.11989 0.13076 0.13088 0.13785 0.14063 0.14245 0.14623 0.15169 0.15783 0.15959 0.16533 0.16986 0.17501 0.18297 0.18485 0.18705 0.19459 0.19504 0.20053 0.20491 0.20995 0.21642 0.21979 0.22154 0.22797 0.23001 0.23538 0.23679 0.24283 0.24483 0.24790 0.25439 0.25745 0.26040 0.26233 0.26560 0.26704 0.27511 0.27613 0.27773 0.27933 0.28240 0.28588 0.29101 0.29398 0.29679 0.29834 0.30401 0.31126 0.31168 0.31683 0.32884 0.33257 0.35493 0.36357 0.38141 0.38429 0.40227 0.41919 0.44439 0.45020 0.45924 0.46875 0.47865 0.48772 0.49217 0.50480 0.51207 0.51879 0.52125 0.52639 0.53616 0.54321 0.54438 0.55290 0.56178 0.56549 0.57131 0.57785 0.57959 0.58857 0.59790 0.61095 0.61224 0.61804 0.62421 0.63788 0.63960 0.65458 0.66130 0.66350 0.67463 0.68736 0.69344 0.70275 0.71544 0.72452 0.72534 0.94097 0.95031 0.96012 0.96392 0.96826 0.97548 0.98371 0.98866 0.99338 1.00155 1.01185 1.02016 1.02669 1.03272 1.03719 1.03916 1.04855 1.05101 1.05860 1.06395 1.06740 1.07143 1.07541 1.07970 1.08483 1.08848 1.09660 1.09743 1.10378 1.10893 1.11875 1.12485 1.12559 1.12946 1.13771 1.14849 1.15587 1.17148 1.17185 1.19179 1.20118 1.20911 1.24293 1.24825 1.25771 1.26840 1.27804 1.28421 1.29296 1.29833 1.30221 1.30884 1.31944 1.32999 1.33551 1.34516 1.34548 1.35667 1.36301 1.36631 1.37211 1.38171 1.39202 1.39768 1.40507 1.41297 1.42018 1.42339 1.43248 1.44814 1.45122 1.46164 1.47395 1.49269 1.50305 1.50507 1.51001 1.52893 1.54528 1.55197 1.56859 1.57229 1.58027 1.59419 1.60111 1.60760 1.61009 1.62333 1.62662 1.63493 1.64807 1.65610 1.67100 1.68344 1.69145 1.70330 1.70406 1.71796 1.73102 1.73185 1.75688 1.76326 1.76881 1.78636 1.79641 1.80379 1.80571 1.82758 1.83392 1.84587 1.86527 1.91950 2.02298 2.03186 2.04375 2.04631 2.04703 2.05890 2.21538 2.22913 2.23546 2.24129 2.26316 2.28180 2.29154 2.30548 2.31933 2.32895 2.33852 2.34142 2.34644 2.37416 2.38960 2.39719 2.41716 2.42104 2.43480 2.45568 2.49434 2.50764 2.55391 2.56438 2.56681 2.57862 2.60308 2.61505 2.67503 2.68530 2.69306 2.70129 2.71064 2.72067 2.72967 2.73427 2.74660 2.76192 2.76335 2.77031 2.78856 2.80171 2.81360 2.82986 2.83926 2.84872 2.87263 2.88739 2.89000 2.90818 3.06812 3.07584 3.07716 3.08051 3.08619 3.09129 3.10039 3.10464 3.11092 3.11762 3.12123 3.12950 3.13281 3.13620 3.13854 3.14311 3.14654 3.15176 3.15597 3.16229 3.16429 3.16718 3.17014 3.17159 3.18070 3.19242 3.20967 3.21640 3.29142 3.30116 3.30813 3.31704 3.32000 3.33524 3.33700 3.34321 3.34856 3.36106 3.36459 3.37816 3.39875 3.42003 3.68184 3.68547 3.69601 3.70156 3.71553 3.72261 3.72643 3.72897 3.73658 3.76141 3.76252 3.77382 3.79019 3.84662 3.90715 3.90728 3.91868 3.92296 3.93020 3.93382 3.94042 3.94357 3.95321 3.97256 3.97700 3.99460 4.00984 4.03442 4.99736 5.01080 5.02372 5.02662 5.03283 5.03681 5.04233 5.04805 5.05162 5.07069 5.08908 5.09279 5.11469 5.22762 5.36325 5.38870 5.39244 5.41061 5.41719 5.43134 5.45527 5.46432 5.47935 5.49105 5.49810 5.51398 5.52576 5.57107 5.65069 5.65792 5.66374 5.67293 5.67648 5.68036 5.70153 5.72385 5.73131 5.74124 5.74941 5.76425 5.78076 5.79959 49.87932 49.88444 49.91282 49.92046 49.92350 49.92750 49.93471 49.94208 49.94318 49.95144 49.95531 49.96281 49.97524 49.99613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.748369 0.390956 0.418396 -0.740300 0.393151 -0.845377 0.455201 0.355695 0.376971 -0.776075 0.383853 -0.750813 0.316649 -0.789458 0.390818 0.385573 -0.849536 0.425112 0.446830 -0.836263 0.427396 0.398680 -0.765490 0.358294 0.415224 -0.756422 0.418547 0.341841 -0.745494 0.321102 0.421203 -0.745945 0.386363 0.365450 -0.741738 0.361119 0.370231 -0.775205 0.348361 0.394257 0.430173 0.369040 -0.00000 -2.3560 -1.9611 0.1502 3.0691 -73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1199 18.9461 -0.7581 -18.1880 -27.5930 26.1495 8.1199 -99.2688 -0.5334 -2.7051 11.3500 -58.6309 50.0952 8.2543 3.7496 -33.8013 -64.5397 -2908.7181 -1699.0507 -1408.8819 -399.3644 419.1628 -337.4419 -19.5626 265.9684 46.1453 -828.5267 -832.3947 -426.9443 170.3898 -31.7138 33.7860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7446157 RMSD=6.743e-09 Dipole=-0.3802855,0.8184912,0.8021445 Quadrupole=-3.1131489,12.60242,-9.4892711,-14.3544402,-4.6528235,-25.8666763 PG=C01 [X(H28O14)] 0 1.7446057087 2.4847204468 1.4201584113 0 0.1299035194 2.3094810702 2.232264809 0 1.0360346947 -1.9091445333 -2.990077823 0 2.1190770703 -3.1312558634 0.5164543716 0 1.3436724266 -3.3729936755 1.069678963 0 1.9417800587 -0.3550993936 0.8164071144 0 2.1615370545 -1.3045027312 0.7278108232 0 2.8331316189 -3.7255898179 0.7774714019 0 1.5150875632 -0.1072533873 -0.0360587311 0 -0.7286031241 2.0615609806 2.6425818704 0 -0.7110694863 1.0839221988 2.6148152289 0 1.2432792453 -1.1093860382 -3.5326136371 0 0.5800773075 -1.0997976741 -4.2334648498 0 -0.5128644314 -0.7152353866 2.0757474341 0 0.3967244423 -0.5610475238 1.7301520972 0 -1.0717735617 -0.5840432916 1.2784291547 0 0.5912309373 0.5013836625 -1.4070953729 0 0.7713156479 1.4614443302 -1.4881211677 0 0.8369284974 0.0638885976 -2.2519127037 0 -1.847267468 -0.1516162808 -0.3420892863 0 -2.2512804359 0.6851769617 -0.0347289482 0 -1.0079913175 0.1155136494 -0.7818342809 0 -0.2911878977 -3.4327471961 1.823481354 0 -0.5043786052 -3.9582209813 2.6042707585 0 -0.4135451442 -2.4883987629 2.0799748746 0 -2.5833471481 2.355777502 0.6739938408 0 -1.9478670564 2.3136235981 1.4330512321 0 -3.4473552182 2.5478217048 1.0594105096 0 -1.5473838142 4.216019779 -1.0576194802 0 -1.5702547083 5.0798402455 -0.6278635684 0 -1.9696612067 3.5983215882 -0.4173438513 0 -1.7433568956 -2.9653995063 -0.5730734567 0 -1.8853150356 -2.004773484 -0.4755131196 0 -1.3484830453 -3.2387206034 0.2770757061 0 0.6977082145 -3.2488096293 -1.9276204229 0 1.3006221895 -3.2362780599 -1.1583085706 0 -0.1918173306 -3.1326893312 -1.5283346322 0 0.9841464989 3.2178968937 -1.1695441866 0 1.542315686 3.7575632341 -1.7423270773 0 1.5239912357 2.7722659138 0.5098074501 0 0.093388664 3.6451767227 -1.1627604438 0 1.9734796866 1.5444202664 1.3305481535 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7446,2.4847,1.4202;.1299,2.3095,2.2323;1.036,-1.9091,-2.9901;2.1191,-3.1313,.5165;1.3437,-3.373,1.0697;1.9418,-.3551,.8164;2.1615,-1.3045,.7278;2.8331,-3.7256,.7775;1.5151,-.1073,-.0361;-.7286,2.0616,2.6426;-.7111,1.0839,2.6148;1.2433,-1.1094,-3.5326;.5801,-1.0998,-4.2335;-.5129,-.7152,2.0757;.3967,-.561,1.7302;-1.0718,-.584,1.2784;.5912,.5014,-1.4071;.7713,1.4614,-1.4881;.8369,.0639,-2.2519;-1.8473,-.1516,-.3421;-2.2513,.6852,-.0347;-1.008,.1155,-.7818;-.2912,-3.4327,1.8235;-.5044,-3.9582,2.6043;-.4135,-2.4884,2.08;-2.5833,2.3558,.674;-1.9479,2.3136,1.4331;-3.4474,2.5478,1.0594;-1.5474,4.216,-1.0576;-1.5703,5.0798,-.6279;-1.9697,3.5983,-.4173;-1.7434,-2.9654,-.5731;-1.8853,-2.0048,-.4755;-1.3485,-3.2387,.2771;.6977,-3.2488,-1.9276;1.3006,-3.2363,-1.1583;-.1918,-3.1327,-1.5283;.9841,3.2179,-1.1695;1.5423,3.7576,-1.7423;1.524,2.7723,.5098;.0934,3.6452,-1.1628;1.9735,1.5444,1.3305; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF96 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1282.7801332193 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0450227616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.815899 0.000000 6.265645 6.774270 0.000000 5.700535 6.041725 3.868114 0.000000 5.881870 5.925821 4.326560 0.982724 0.000000 2.909978 3.519594 4.210078 2.797937 3.086999 0.000000 3.874453 4.410419 3.931290 1.839430 2.250429 0.978524 0.000000 6.337656 6.770963 4.552302 0.965006 1.558268 3.486578 2.513000 0.000000 2.981874 3.592302 3.493212 3.132837 3.452115 0.984983 1.560384 3.935915 0.000000 2.791083 0.983289 7.113881 6.292460 6.025175 4.038082 4.832147 7.046680 4.112544 0.000000 3.069166 1.534788 6.589814 5.493685 5.145241 3.513213 4.185359 6.250488 3.660848 0.978190 0.000000 6.139941 6.794268 0.988387 4.609765 5.129824 4.468874 4.362624 5.286680 3.647471 7.216389 6.813293 0.000000 6.794730 7.323353 1.552080 5.390462 5.820123 5.282993 5.211255 6.089378 4.413344 7.680290 7.303056 0.964946 0.000000 3.970603 3.096217 5.430202 3.898162 3.394493 2.782250 3.052309 4.684383 2.990310 2.842260 1.888610 5.890086 6.414715 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4.522265 3.923405 5.490346 6.167756 4.745857 4.674830 3.997392 5.519582 5.023671 5.375186 4.777237 6.146310 5.545172 5.918081 5.934502 5.431595 5.893817 3.166981 3.811360 1.543781 3.763576 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2077,-.4209,2.4972;-2.3975,-1.7415,1.2653;2.2505,2.8986,-.3949;3.4236,-.1696,1.6477;3.4761,-.9763,1.089;.651,-.1541,2.0232;1.6287,-.1193,2.0466;4.1248,-.2505,2.3058;.3829,.5308,1.3681;-2.3454,-2.4434,.5786;-1.3827,-2.5365,.4324;1.5424,3.5767,-.2696;1.4525,4.0106,-1.1268;.4527,-2.1968,.1446;.4979,-1.5503,.8866;.2699,-1.6225,-.6313;-.2994,1.5799,.1281;-1.2,1.8385,.4157;.2315,2.395,-.0107;-.195,-.3134,-1.8497;-1.1119,-.6285,-1.9837;-.2676,.412,-1.1881;3.1731,-2.2344,-.164;3.5958,-3.1019,-.168;2.208,-2.3942,-.0391;-2.8581,-1.1878,-1.7799;-2.7454,-1.6895,-.9329;-3.2364,-1.812,-2.4117;-4.3686,1.0132,-1.1426;-5.2472,.7147,-.8776;-3.8862,.1952,-1.4035;2.5959,-.4225,-2.2745;1.6215,-.4383,-2.2212;2.883,-1.1193,-1.6536;3.4282,1.6223,-.5425;3.4804,1.1071,.2866;3.1185,.9668,-1.2048;-2.9006,1.8366,.9986;-3.2851,2.6271,1.3964;-2.4716,.3921,2.0181;-3.4895,1.5871,.2456;-1.2372,-.3809,2.53; 0.4122182 0.2379338 0.2150193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.72D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 483 487 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74461569112 -1070.74461569112 0.000000000000 -1070.74461569 2 1.067083870294e+03 -5.096614523833e+03 1.676037089649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12767.800S Tue Nov 5 09:17:09 2024 -19.13095 -19.13046 -19.12988 -19.12928 -19.12486 -19.12045 -19.11942 -19.11837 -19.11694 -19.11557 -19.11552 -19.11473 -19.11446 -19.11309 -1.03047 -1.02643 -1.02096 -1.01728 -1.01611 -1.01386 -1.00880 -1.00669 -1.00526 -1.00143 -0.99758 -0.99512 -0.99129 -0.98617 -0.54969 -0.54534 -0.54017 -0.53845 -0.53617 -0.53381 -0.53107 -0.53075 -0.52640 -0.52381 -0.52164 -0.51924 -0.51834 -0.51612 -0.44168 -0.43152 -0.42963 -0.42081 -0.41712 -0.41406 -0.40245 -0.40044 -0.39733 -0.39281 -0.38724 -0.37977 -0.37954 -0.36313 -0.33218 -0.33077 -0.32843 -0.32659 -0.32465 -0.32404 -0.32204 -0.32095 -0.31981 -0.31717 -0.31625 -0.31443 -0.31334 -0.31254 0.00025 0.02319 0.03773 0.04674 0.05669 0.05966 0.07654 0.07895 0.08724 0.09502 0.09874 0.10834 0.11039 0.11711 0.11989 0.13076 0.13088 0.13785 0.14063 0.14245 0.14623 0.15169 0.15783 0.15959 0.16533 0.16986 0.17501 0.18297 0.18485 0.18705 0.19459 0.19504 0.20053 0.20491 0.20995 0.21642 0.21979 0.22154 0.22797 0.23001 0.23538 0.23679 0.24283 0.24483 0.24790 0.25439 0.25745 0.26040 0.26233 0.26560 0.26704 0.27511 0.27613 0.27773 0.27933 0.28240 0.28588 0.29101 0.29398 0.29679 0.29834 0.30401 0.31126 0.31168 0.31683 0.32884 0.33257 0.35493 0.36357 0.38141 0.38429 0.40227 0.41919 0.44439 0.45020 0.45924 0.46875 0.47865 0.48772 0.49217 0.50480 0.51207 0.51879 0.52125 0.52639 0.53616 0.54321 0.54438 0.55290 0.56178 0.56549 0.57131 0.57785 0.57959 0.58857 0.59790 0.61095 0.61224 0.61804 0.62421 0.63788 0.63960 0.65458 0.66130 0.66350 0.67463 0.68736 0.69344 0.70275 0.71544 0.72452 0.72534 0.94097 0.95031 0.96012 0.96392 0.96826 0.97548 0.98371 0.98866 0.99338 1.00155 1.01185 1.02016 1.02669 1.03272 1.03719 1.03916 1.04855 1.05101 1.05860 1.06395 1.06740 1.07143 1.07541 1.07970 1.08483 1.08848 1.09660 1.09743 1.10378 1.10893 1.11875 1.12485 1.12559 1.12946 1.13771 1.14849 1.15587 1.17148 1.17185 1.19179 1.20118 1.20911 1.24293 1.24825 1.25771 1.26840 1.27804 1.28421 1.29296 1.29833 1.30221 1.30884 1.31944 1.32999 1.33551 1.34516 1.34548 1.35667 1.36301 1.36631 1.37211 1.38171 1.39202 1.39768 1.40507 1.41297 1.42018 1.42339 1.43248 1.44814 1.45122 1.46164 1.47395 1.49269 1.50305 1.50507 1.51001 1.52893 1.54528 1.55197 1.56859 1.57229 1.58027 1.59419 1.60111 1.60760 1.61009 1.62333 1.62662 1.63493 1.64807 1.65610 1.67100 1.68344 1.69145 1.70330 1.70406 1.71796 1.73102 1.73185 1.75688 1.76326 1.76881 1.78636 1.79641 1.80379 1.80571 1.82758 1.83392 1.84587 1.86527 1.91950 2.02298 2.03186 2.04375 2.04631 2.04703 2.05890 2.21538 2.22913 2.23546 2.24129 2.26316 2.28180 2.29154 2.30548 2.31933 2.32895 2.33852 2.34142 2.34644 2.37416 2.38960 2.39719 2.41716 2.42104 2.43480 2.45568 2.49434 2.50764 2.55391 2.56438 2.56681 2.57862 2.60308 2.61505 2.67503 2.68530 2.69306 2.70129 2.71064 2.72067 2.72967 2.73427 2.74660 2.76192 2.76335 2.77031 2.78856 2.80171 2.81360 2.82986 2.83926 2.84872 2.87263 2.88739 2.89000 2.90818 3.06812 3.07584 3.07716 3.08051 3.08619 3.09129 3.10039 3.10464 3.11092 3.11762 3.12123 3.12950 3.13281 3.13620 3.13854 3.14311 3.14654 3.15176 3.15597 3.16229 3.16429 3.16718 3.17014 3.17159 3.18070 3.19242 3.20967 3.21640 3.29142 3.30116 3.30813 3.31704 3.32000 3.33524 3.33700 3.34321 3.34856 3.36106 3.36459 3.37816 3.39875 3.42003 3.68184 3.68547 3.69601 3.70156 3.71553 3.72261 3.72643 3.72897 3.73658 3.76141 3.76252 3.77382 3.79019 3.84662 3.90715 3.90728 3.91868 3.92296 3.93020 3.93382 3.94042 3.94357 3.95321 3.97256 3.97700 3.99460 4.00984 4.03442 4.99736 5.01080 5.02372 5.02662 5.03283 5.03681 5.04233 5.04805 5.05162 5.07069 5.08908 5.09279 5.11469 5.22762 5.36325 5.38870 5.39244 5.41061 5.41719 5.43134 5.45527 5.46432 5.47935 5.49105 5.49810 5.51398 5.52576 5.57107 5.65069 5.65792 5.66374 5.67293 5.67648 5.68036 5.70153 5.72385 5.73131 5.74124 5.74941 5.76425 5.78076 5.79959 49.87932 49.88444 49.91282 49.92046 49.92350 49.92750 49.93471 49.94208 49.94318 49.95144 49.95531 49.96281 49.97524 49.99613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.748369 0.390956 0.418396 -0.740300 0.393151 -0.845377 0.455201 0.355695 0.376971 -0.776075 0.383853 -0.750813 0.316649 -0.789458 0.390818 0.385573 -0.849536 0.425112 0.446830 -0.836263 0.427396 0.398680 -0.765490 0.358294 0.415224 -0.756422 0.418547 0.341841 -0.745494 0.321102 0.421203 -0.745945 0.386363 0.365450 -0.741738 0.361119 0.370231 -0.775205 0.348361 0.394257 0.430173 0.369040 -0.00000 -2.3560 -1.9611 0.1502 3.0691 -73.0571 -92.7614 -110.1913 -27.5930 26.1495 8.1199 18.9461 -0.7581 -18.1880 -27.5930 26.1495 8.1199 -99.2688 -0.5334 -2.7051 11.3500 -58.6309 50.0952 8.2543 3.7496 -33.8013 -64.5397 -2908.7181 -1699.0507 -1408.8819 -399.3644 419.1628 -337.4419 -19.5626 265.9684 46.1453 -828.5267 -832.3947 -426.9443 170.3898 -31.7138 33.7860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7446157 RMSD=6.743e-09 Dipole=-0.3802855,0.8184912,0.8021445 Quadrupole=-3.1131489,12.60242,-9.4892711,-14.3544402,-4.6528235,-25.8666763 PG=C01 [X(H28O14)] 0 1.7446057087 2.4847204468 1.4201584113 0 0.1299035194 2.3094810702 2.232264809 0 1.0360346947 -1.9091445333 -2.990077823 0 2.1190770703 -3.1312558634 0.5164543716 0 1.3436724266 -3.3729936755 1.069678963 0 1.9417800587 -0.3550993936 0.8164071144 0 2.1615370545 -1.3045027312 0.7278108232 0 2.8331316189 -3.7255898179 0.7774714019 0 1.5150875632 -0.1072533873 -0.0360587311 0 -0.7286031241 2.0615609806 2.6425818704 0 -0.7110694863 1.0839221988 2.6148152289 0 1.2432792453 -1.1093860382 -3.5326136371 0 0.5800773075 -1.0997976741 -4.2334648498 0 -0.5128644314 -0.7152353866 2.0757474341 0 0.3967244423 -0.5610475238 1.7301520972 0 -1.0717735617 -0.5840432916 1.2784291547 0 0.5912309373 0.5013836625 -1.4070953729 0 0.7713156479 1.4614443302 -1.4881211677 0 0.8369284974 0.0638885976 -2.2519127037 0 -1.847267468 -0.1516162808 -0.3420892863 0 -2.2512804359 0.6851769617 -0.0347289482 0 -1.0079913175 0.1155136494 -0.7818342809 0 -0.2911878977 -3.4327471961 1.823481354 0 -0.5043786052 -3.9582209813 2.6042707585 0 -0.4135451442 -2.4883987629 2.0799748746 0 -2.5833471481 2.355777502 0.6739938408 0 -1.9478670564 2.3136235981 1.4330512321 0 -3.4473552182 2.5478217048 1.0594105096 0 -1.5473838142 4.216019779 -1.0576194802 0 -1.5702547083 5.0798402455 -0.6278635684 0 -1.9696612067 3.5983215882 -0.4173438513 0 -1.7433568956 -2.9653995063 -0.5730734567 0 -1.8853150356 -2.004773484 -0.4755131196 0 -1.3484830453 -3.2387206034 0.2770757061 0 0.6977082145 -3.2488096293 -1.9276204229 0 1.3006221895 -3.2362780599 -1.1583085706 0 -0.1918173306 -3.1326893312 -1.5283346322 0 0.9841464989 3.2178968937 -1.1695441866 0 1.542315686 3.7575632341 -1.7423270773 0 1.5239912357 2.7722659138 0.5098074501 0 0.093388664 3.6451767227 -1.1627604438 0 1.9734796866 1.5444202664 1.3305481535 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7446,2.4847,1.4202;.1299,2.3095,2.2323;1.036,-1.9091,-2.9901;2.1191,-3.1313,.5165;1.3437,-3.373,1.0697;1.9418,-.3551,.8164;2.1615,-1.3045,.7278;2.8331,-3.7256,.7775;1.5151,-.1073,-.0361;-.7286,2.0616,2.6426;-.7111,1.0839,2.6148;1.2433,-1.1094,-3.5326;.5801,-1.0998,-4.2335;-.5129,-.7152,2.0757;.3967,-.561,1.7302;-1.0718,-.584,1.2784;.5912,.5014,-1.4071;.7713,1.4614,-1.4881;.8369,.0639,-2.2519;-1.8473,-.1516,-.3421;-2.2513,.6852,-.0347;-1.008,.1155,-.7818;-.2912,-3.4327,1.8235;-.5044,-3.9582,2.6043;-.4135,-2.4884,2.08;-2.5833,2.3558,.674;-1.9479,2.3136,1.4331;-3.4474,2.5478,1.0594;-1.5474,4.216,-1.0576;-1.5703,5.0798,-.6279;-1.9697,3.5983,-.4173;-1.7434,-2.9654,-.5731;-1.8853,-2.0048,-.4755;-1.3485,-3.2387,.2771;.6977,-3.2488,-1.9276;1.3006,-3.2363,-1.1583;-.1918,-3.1327,-1.5283;.9841,3.2179,-1.1695;1.5423,3.7576,-1.7423;1.524,2.7723,.5098;.0934,3.6452,-1.1628;1.9735,1.5444,1.3305; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF96 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1282.7801332193 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0450227616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.815899 0.000000 6.265645 6.774270 0.000000 5.700535 6.041725 3.868114 0.000000 5.881870 5.925821 4.326560 0.982724 0.000000 2.909978 3.519594 4.210078 2.797937 3.086999 0.000000 3.874453 4.410419 3.931290 1.839430 2.250429 0.978524 0.000000 6.337656 6.770963 4.552302 0.965006 1.558268 3.486578 2.513000 0.000000 2.981874 3.592302 3.493212 3.132837 3.452115 0.984983 1.560384 3.935915 0.000000 2.791083 0.983289 7.113881 6.292460 6.025175 4.038082 4.832147 7.046680 4.112544 0.000000 3.069166 1.534788 6.589814 5.493685 5.145241 3.513213 4.185359 6.250488 3.660848 0.978190 0.000000 6.139941 6.794268 0.988387 4.609765 5.129824 4.468874 4.362624 5.286680 3.647471 7.216389 6.813293 0.000000 6.794730 7.323353 1.552080 5.390462 5.820123 5.282993 5.211255 6.089378 4.413344 7.680290 7.303056 0.964946 0.000000 3.970603 3.096217 5.430202 3.898162 3.394493 2.782250 3.052309 4.684383 2.990310 2.842260 1.888610 5.890086 6.414715 0.000000 3.345083 2.926302 4.950420 3.323482 3.039733 1.806804 2.161476 4.105851 2.139197 2.996158 2.171580 5.358548 5.990709 0.985171 0.000000 4.167660 3.275105 4.941548 4.153363 3.695430 3.057349 3.358056 5.036721 2.940588 2.996314 2.167520 5.364847 5.777161 0.982500 1.536577 0.000000 3.641052 4.089863 2.917932 4.385251 4.659547 2.738888 3.207010 5.259825 1.761730 4.536078 4.267447 2.745464 3.248426 3.850894 3.317968 3.340027 0.000000 3.233029 3.869347 3.699570 5.189189 5.499248 3.159220 3.807037 6.024062 2.263293 4.435381 4.378821 3.318413 3.759447 4.369006 3.819434 3.903178 0.980159 0.000000 4.490925 5.064624 2.115985 4.417772 4.806446 3.287983 3.536359 5.246155 2.323617 5.513407 5.207860 1.783785 2.312290 4.599741 4.054771 4.065252 0.982591 1.594003 0.000000 4.791382 4.073513 4.291175 5.034604 4.748943 3.967417 4.306315 5.994401 3.376545 3.880441 3.400116 4.544034 4.683359 2.818551 3.081772 1.847827 2.739876 3.282123 3.301329 0.000000 4.617592 3.667105 5.125527 5.828292 5.532825 4.403222 4.900332 6.779807 3.848828 3.373570 3.090523 5.260000 5.369553 3.072028 3.417574 2.174061 3.161810 3.442532 3.852134 0.978734 0.000000 4.247199 3.897832 3.626792 4.691015 4.596532 3.387773 3.787002 5.651525 2.640404 3.948643 3.544461 3.759706 3.989072 3.016798 2.956524 2.176725 1.759932 2.340150 2.359560 0.984438 1.558349 0.000000 6.270849 5.772141 5.220463 2.758368 1.801265 3.933479 3.427211 3.307758 4.216566 5.572224 4.604651 6.036584 6.548920 2.738184 2.954419 3.003583 5.166495 6.004060 5.487071 4.228108 4.924653 4.460004 0.000000 6.926149 6.310689 6.153724 3.453313 2.472399 4.707721 4.203621 3.811861 5.087193 6.024078 5.046389 6.987955 7.490077 3.285782 3.621720 3.669451 6.097499 6.909981 6.446626 4.997462 5.619353 5.321151 0.964990 0.000000 5.461217 4.830961 5.304927 3.045002 2.211565 3.419814 3.140224 3.710535 3.723852 4.595424 3.624369 6.012312 6.540261 1.775948 2.119810 2.168481 4.701918 5.453115 5.181033 3.658211 4.233300 3.914547 0.986182 1.563174 0.000000 4.393696 3.129230 6.686921 7.228080 6.956786 5.276923 5.992869 8.144445 4.834032 2.720658 2.981581 6.659277 6.784645 3.960168 4.301647 3.360468 4.224648 4.090029 5.050937 2.803794 1.844848 3.101607 6.331061 6.922041 5.490981 0.000000 3.696457 2.226183 6.804374 6.857616 6.580569 4.757277 5.520453 7.730448 4.473364 1.735830 2.106751 6.823360 7.081762 3.412664 3.721440 3.031158 4.218728 4.080859 5.137641 3.039515 2.213205 3.258953 5.993146 6.541517 5.082526 0.990848 0.000000 5.204861 3.772158 7.507575 7.970690 7.616437 6.126074 6.812491 8.881424 5.733700 3.183472 3.471245 7.514247 7.585504 4.504633 4.989179 3.936996 5.155748 5.046515 5.957338 3.436779 2.469247 3.905996 6.805322 7.305908 5.967334 0.965369 1.562985 0.000000 4.469225 4.155902 6.922867 8.360808 8.395042 6.048254 6.886220 9.253412 5.395647 4.359310 4.898595 6.501795 6.547519 5.933422 5.862730 5.359471 4.300503 3.626208 4.934721 4.436007 3.742810 4.145015 8.269366 9.017511 7.488612 2.744486 3.159579 3.297665 0.000000 4.681596 4.329638 7.824239 9.074290 9.100716 6.630149 7.518242 9.944867 6.064282 4.529260 5.217329 7.393245 7.470757 6.481550 6.422528 5.996834 5.122645 4.394973 5.795847 5.246574 4.486499 4.998438 8.950377 9.657605 8.120875 3.184605 3.470146 3.575125 0.965090 0.000000 4.290956 3.617970 6.781250 7.929500 7.860576 5.696582 6.512746 8.839348 5.100994 3.642115 4.135244 6.495414 6.567821 5.190813 5.245176 4.601524 4.138696 3.636724 4.871838 3.752689 2.951629 3.631475 7.567992 8.269132 6.760641 1.763957 2.252751 2.338361 0.984795 1.548787 0.000000 6.770721 6.261261 3.831788 4.016588 3.520585 4.724887 4.438364 4.831781 4.367476 6.053139 5.255974 4.596048 4.719882 3.686950 3.957992 3.090298 4.261981 5.172798 4.318907 2.825160 3.724850 3.174330 2.840895 3.551940 3.005760 5.529528 5.651057 5.997018 7.200415 8.047288 6.569467 0.000000 6.076632 5.477770 3.855705 4.276461 3.832232 4.363157 4.279647 5.176381 3.918729 5.253149 4.524270 4.464939 4.584686 3.171034 3.486690 2.399299 3.644441 4.483049 3.852995 1.858344 2.750283 2.314983 3.140975 3.899745 2.988397 4.563225 4.721767 5.051939 6.257101 7.093252 5.604032 0.975947 0.000000 6.605423 6.065553 4.257698 3.477474 2.809617 4.408172 4.032940 4.239497 4.254900 5.837196 4.955458 5.075927 5.351571 3.209588 3.510999 2.850717 4.537323 5.449864 4.698833 3.187846 4.038470 3.533852 1.883319 2.577990 2.165072 5.742895 5.702988 6.204948 7.575891 8.370577 6.900234 0.976414 1.541818 0.000000 6.721383 6.965748 1.742981 2.829772 3.068631 4.177435 3.602005 3.479206 3.757059 7.149906 6.433579 2.729612 3.154205 4.889932 4.549061 4.528885 3.787642 4.731286 3.331444 4.310849 5.268380 3.942196 3.883621 4.741974 4.227757 6.996079 7.016683 7.726891 7.843534 8.729229 7.501933 2.806050 3.213760 3.007937 0.000000 6.290901 6.604696 2.277426 1.867011 2.232593 3.551306 2.833792 2.516993 3.331101 6.828735 6.078445 3.188147 3.813177 4.483694 4.039442 4.312807 3.812512 4.738938 3.507432 4.482250 5.408905 4.087290 3.385784 4.235119 3.739542 7.050790 6.933198 7.804959 7.978598 8.813690 7.612853 3.111540 3.483247 3.012987 0.977498 0.000000 6.633147 6.622902 2.267460 3.085676 3.027400 4.214862 3.737745 3.849492 3.780698 6.683182 5.934233 3.189105 3.470764 4.351616 4.192548 3.892023 3.719456 4.694178 3.435112 3.610331 4.587848 3.431359 3.366687 4.225828 3.672080 6.379101 6.443279 7.040111 7.487500 8.375952 7.049932 1.829695 2.290974 2.146771 0.981921 1.541112 0.000000 2.796856 3.623155 5.440918 6.666513 6.970166 4.198496 5.043640 7.444570 3.552930 4.336234 4.663580 4.937269 5.309743 5.314366 4.799346 4.967306 2.755042 1.797752 3.337808 4.478304 4.262683 3.707252 7.403766 8.243425 6.713771 4.107176 4.023421 5.005542 2.723494 3.207057 3.071727 6.784409 5.999315 7.015823 6.517286 6.461939 6.468506 0.000000 3.415020 4.459734 5.824498 7.272591 7.667573 4.860112 5.666527 8.000823 4.224796 5.221199 5.586662 5.194395 5.543070 6.229557 5.658700 5.899829 3.408760 2.435410 3.794797 5.360189 5.171733 4.548751 8.232696 9.089290 7.579408 4.982440 4.934508 5.848934 3.197694 3.560694 3.756983 7.573706 6.823342 7.834711 7.059529 7.022344 7.108347 0.964818 0.000000 0.979843 2.263738 5.865399 5.933443 6.173345 3.170010 4.132074 6.633824 2.930816 3.182453 3.503863 5.611345 6.195360 4.331699 3.724372 4.312028 3.114717 2.505293 3.928672 4.543149 4.348004 3.890708 6.597181 7.334883 5.821861 4.131664 3.621675 5.006668 3.738261 4.024121 3.707774 6.690964 5.950994 6.666126 6.548065 6.239800 6.478157 1.819407 2.458304 0.000000 3.277903 3.648508 5.922681 7.269334 7.470054 4.830721 5.687778 8.099314 4.167903 4.202873 4.634356 5.435469 5.672819 5.465224 5.114028 5.020290 3.192332 2.309574 3.816376 4.342267 3.941006 3.717077 7.691719 8.506439 6.956512 3.493012 3.560617 4.321932 1.740417 2.260992 2.194087 6.886297 6.025738 7.179148 6.962561 6.986548 6.793707 0.987959 1.564582 2.367716 0.000000 0.971894 2.190247 5.610145 4.748252 4.964441 1.968126 2.918051 5.368231 2.192205 3.047970 3.011346 5.588043 6.315988 3.441406 2.660608 3.715729 3.239325 3.065449 4.039523 4.502484 4.522265 3.923405 5.490346 6.167756 4.745857 4.674830 3.997392 5.519582 5.023671 5.375186 4.777237 6.146310 5.545172 5.918081 5.934502 5.431595 5.893817 3.166981 3.811360 1.543781 3.763576 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2077,-.4209,2.4972;-2.3975,-1.7415,1.2653;2.2505,2.8986,-.3949;3.4236,-.1696,1.6477;3.4761,-.9763,1.089;.651,-.1541,2.0232;1.6287,-.1193,2.0466;4.1248,-.2505,2.3058;.3829,.5308,1.3681;-2.3454,-2.4434,.5786;-1.3827,-2.5365,.4324;1.5424,3.5767,-.2696;1.4525,4.0106,-1.1268;.4527,-2.1968,.1446;.4979,-1.5503,.8866;.2699,-1.6225,-.6313;-.2994,1.5799,.1281;-1.2,1.8385,.4157;.2315,2.395,-.0107;-.195,-.3134,-1.8497;-1.1119,-.6285,-1.9837;-.2676,.412,-1.1881;3.1731,-2.2344,-.164;3.5958,-3.1019,-.168;2.208,-2.3942,-.0391;-2.8581,-1.1878,-1.7799;-2.7454,-1.6895,-.9329;-3.2364,-1.812,-2.4117;-4.3686,1.0132,-1.1426;-5.2472,.7147,-.8776;-3.8862,.1952,-1.4035;2.5959,-.4225,-2.2745;1.6215,-.4383,-2.2212;2.883,-1.1193,-1.6536;3.4282,1.6223,-.5425;3.4804,1.1071,.2866;3.1185,.9668,-1.2048;-2.9006,1.8366,.9986;-3.2851,2.6271,1.3964;-2.4716,.3921,2.0181;-3.4895,1.5871,.2456;-1.2372,-.3809,2.53; 0.4122182 0.2379338 0.2150193 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.29D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 865 854 855 862 865 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75556159604 -1070.78190049553 -0.026338899487 -1070.78200792157 -0.000107426040 -1070.78202717377 -0.000019252208 -1070.78203717376 -0.000009999987 -1070.78203725700 -0.000000083238 -1070.78203727427 -0.000000017269 -1070.78203727480 -0.000000000529 -1070.78203727 8 1.066988745706e+03 -5.096931503267e+03 1.676411772086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.92496 1.94106 1.94834 1.96600 2.00551 2.04994 2.05473 2.07029 2.09132 2.10576 2.13876 2.15898 2.16054 2.17929 2.18218 2.20441 2.21150 2.22425 2.22726 2.23357 2.24424 2.25726 2.26725 2.27083 2.29437 2.31904 2.34483 2.35588 2.36086 2.36182 2.38012 2.40003 2.70020 2.72137 2.72403 2.73258 2.73787 2.75620 2.75807 2.77220 2.77880 2.78364 2.79917 2.80687 2.82030 2.83486 2.84135 2.86727 2.87659 2.88601 2.89612 2.91313 2.95058 2.97225 2.98189 2.99301 3.00883 3.04855 3.07272 3.09673 3.11053 3.12361 3.14741 3.15323 3.15949 3.18001 3.18406 3.19743 3.20527 3.21958 3.22599 3.23129 3.24004 3.24775 3.25448 3.26618 3.27359 3.27559 3.30057 3.30637 3.30933 3.31421 3.32288 3.32951 3.33646 3.34750 3.35568 3.35875 3.37344 3.38150 3.38561 3.39197 3.40902 3.41599 3.41961 3.42597 3.43654 3.43784 3.45216 3.45671 3.46021 3.46480 3.46932 3.47555 3.48206 3.48720 3.49858 3.50380 3.50799 3.51092 3.52459 3.52895 3.53327 3.53783 3.54465 3.55707 3.55887 3.57049 3.57255 3.59001 3.59472 3.59723 3.61462 3.62409 3.63821 3.64133 3.65035 3.68281 3.69636 3.79198 3.79680 3.82444 3.83133 3.84175 3.85973 3.87219 3.91445 3.93296 3.94993 3.96302 3.99550 4.00253 4.01521 4.01562 4.02880 4.03710 4.04774 4.05644 4.06604 4.09111 4.10203 4.11554 4.12649 4.13697 4.14486 4.15455 4.16156 4.16932 4.17739 4.18803 4.19384 4.20611 4.21483 4.22021 4.23564 4.24374 4.25227 4.25931 4.27357 4.29207 4.29970 4.30864 4.31876 4.34104 4.35227 4.35964 4.37261 4.37806 4.38626 4.39663 4.41260 4.42105 4.44383 4.46287 4.46960 4.50950 4.63945 4.64526 4.64796 4.64872 4.65633 4.65955 4.72069 4.75365 4.76321 4.77466 4.78847 4.78951 4.80735 4.84074 4.84788 4.85013 4.85691 4.86650 4.88764 4.88906 4.89841 4.90426 4.91083 4.92312 4.93781 4.94872 4.96872 4.97895 5.02107 5.02395 5.03882 5.04289 5.04849 5.05533 5.06370 5.07871 5.10189 5.14511 5.15925 5.16076 5.16907 5.18338 5.19037 5.20332 5.20949 5.21389 5.22267 5.22744 5.24090 5.25672 5.26602 5.27445 5.27895 5.28537 5.28711 5.28929 5.29815 5.30245 5.31150 5.31640 5.31978 5.33022 5.33253 5.33786 5.35151 5.35437 5.35797 5.36120 5.36601 5.37601 5.38109 5.38941 5.39569 5.39844 5.40525 5.41016 5.41809 5.42773 5.42996 5.43243 5.44386 5.44516 5.45031 5.45659 5.46033 5.46672 5.47964 5.48201 5.48662 5.50089 5.51166 5.52862 5.53918 5.55342 5.55831 5.56911 5.57308 5.57499 5.58328 5.58535 5.59102 5.59254 5.59377 5.59515 5.60264 5.60879 5.61257 5.61965 5.62307 5.63120 5.63417 5.64290 5.66195 5.67002 5.67549 5.68054 5.70692 5.71448 5.72353 5.74618 5.75373 5.75793 5.76201 5.77110 5.78635 5.80075 5.82146 5.82972 5.85107 5.85653 5.87900 5.90134 5.91209 5.91856 5.93255 5.93988 5.96152 5.96560 5.97885 5.99616 6.93142 6.95025 6.95404 6.95977 6.97539 6.98072 6.99006 6.99390 6.99535 7.00301 7.00948 7.01393 7.02243 7.02469 7.03591 7.04636 7.05974 7.06638 7.07625 7.08022 7.09391 7.09619 7.10904 7.12088 7.13526 7.16515 7.17793 7.21755 14.36327 14.36631 14.37056 14.37288 14.37637 14.38434 14.38570 14.38782 14.39079 14.39402 14.39558 14.39743 14.39989 14.40274 14.40737 14.40966 14.41161 14.41676 14.41889 14.42271 14.42940 14.43317 14.44012 14.44572 14.45340 14.45517 14.45897 14.46047 14.46224 14.46816 14.47839 14.48569 14.48827 14.49528 14.49806 14.50288 14.50640 14.50951 14.52422 14.53502 14.54157 14.57312 14.66570 14.66735 14.67636 14.67855 14.68112 14.68294 14.68756 14.69090 14.69953 14.70468 14.71709 14.73626 14.75561 14.80847 15.04953 15.05555 15.06124 15.06142 15.06342 15.06582 15.06625 15.08086 15.08352 15.08558 15.08889 15.09056 15.12911 15.14325 50.00989 50.01927 50.02282 50.03358 50.04765 50.04911 50.05997 50.06215 50.07332 50.08628 50.09264 50.10549 50.11140 50.15039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.783519 0.419951 0.517721 -0.721678 0.419923 -0.932489 0.449068 0.317242 0.480425 -0.842990 0.399041 -0.828211 0.291216 -0.842579 0.430655 0.410531 -0.881685 0.440313 0.458061 -0.877953 0.415367 0.461361 -0.751830 0.315759 0.456809 -0.778629 0.490462 0.300842 -0.812502 0.299915 0.498900 -0.777893 0.382373 0.385208 -0.832698 0.395495 0.422842 -0.769679 0.299115 0.430185 0.485493 0.360063 -0.00000 -2.3200 -1.8510 0.1498 2.9717 -72.2828 -91.6732 -108.5964 -26.8146 25.3630 7.9042 18.5680 -0.8224 -17.7456 -26.8146 25.3630 7.9042 -95.9038 0.0543 -2.9528 10.2542 -56.6952 48.9118 8.0463 3.5877 -32.3956 -62.3258 -2898.7666 -1680.2036 -1389.5607 -391.2598 405.6017 -328.4187 -17.1501 256.7077 43.6268 -818.7856 -820.4426 -425.9978 165.2704 -30.5585 34.9166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7820373 RMSD=6.410e-09 Dipole=-0.3632793,0.8101323,0.7607098 Quadrupole=-3.0796067,12.3675881,-9.2879814,-13.9480973,-4.5278727,-25.1129094 PG=C01 [X(H28O14)] 0 1.7446057087 2.4847204468 1.4201584113 0 0.1299035194 2.3094810702 2.232264809 0 1.0360346947 -1.9091445333 -2.990077823 0 2.1190770703 -3.1312558634 0.5164543716 0 1.3436724266 -3.3729936755 1.069678963 0 1.9417800587 -0.3550993936 0.8164071144 0 2.1615370545 -1.3045027312 0.7278108232 0 2.8331316189 -3.7255898179 0.7774714019 0 1.5150875632 -0.1072533873 -0.0360587311 0 -0.7286031241 2.0615609806 2.6425818704 0 -0.7110694863 1.0839221988 2.6148152289 0 1.2432792453 -1.1093860382 -3.5326136371 0 0.5800773075 -1.0997976741 -4.2334648498 0 -0.5128644314 -0.7152353866 2.0757474341 0 0.3967244423 -0.5610475238 1.7301520972 0 -1.0717735617 -0.5840432916 1.2784291547 0 0.5912309373 0.5013836625 -1.4070953729 0 0.7713156479 1.4614443302 -1.4881211677 0 0.8369284974 0.0638885976 -2.2519127037 0 -1.847267468 -0.1516162808 -0.3420892863 0 -2.2512804359 0.6851769617 -0.0347289482 0 -1.0079913175 0.1155136494 -0.7818342809 0 -0.2911878977 -3.4327471961 1.823481354 0 -0.5043786052 -3.9582209813 2.6042707585 0 -0.4135451442 -2.4883987629 2.0799748746 0 -2.5833471481 2.355777502 0.6739938408 0 -1.9478670564 2.3136235981 1.4330512321 0 -3.4473552182 2.5478217048 1.0594105096 0 -1.5473838142 4.216019779 -1.0576194802 0 -1.5702547083 5.0798402455 -0.6278635684 0 -1.9696612067 3.5983215882 -0.4173438513 0 -1.7433568956 -2.9653995063 -0.5730734567 0 -1.8853150356 -2.004773484 -0.4755131196 0 -1.3484830453 -3.2387206034 0.2770757061 0 0.6977082145 -3.2488096293 -1.9276204229 0 1.3006221895 -3.2362780599 -1.1583085706 0 -0.1918173306 -3.1326893312 -1.5283346322 0 0.9841464989 3.2178968937 -1.1695441866 0 1.542315686 3.7575632341 -1.7423270773 0 1.5239912357 2.7722659138 0.5098074501 0 0.093388664 3.6451767227 -1.1627604438 0 1.9734796866 1.5444202664 1.3305481535