Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF383 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1616,-3.9568,.9675;-1.9683,2.1896,.861;.6734,3.5481,-2.7023;.3066,-.1698,1.7028;-.4701,-.6619,1.3471;-.6067,2.3624,2.0493;-.2709,1.4363,2.0283;.8191,.081,.8946;-.8255,2.5482,2.9676;-2.5711,1.9671,.1258;-1.9798,1.5494,-.5322;-.1842,3.5864,-2.2674;-.4597,2.6542,-2.2047;2.9215,-2.0023,-.5958;2.2259,-2.5334,-1.0272;2.7724,-2.1648,.3503;-3.9343,-.1078,1.1612;-4.5945,-.3568,.5071;-3.4863,.6856,.7772;3.0772,2.6611,-.312;3.6004,2.577,.491;2.3008,3.2133,-.0513;-1.7663,-1.6471,.6821;-2.6023,-1.1679,.8919;-1.6938,-1.6306,-.2912;1.641,.4034,-.5542;2.181,-.4127,-.6585;2.2503,1.1762,-.4808;-.7616,.907,-1.7232;.1086,.721,-1.3082;-1.0643,.0407,-2.0482;.6932,-3.4354,-1.5389;.3799,-3.7111,-.6411;.8004,-4.25,-2.0405;1.8871,-2.4014,2.0668;1.3533,-1.5779,2.0662;2.2566,-2.4746,2.952;-1.3855,-1.7818,-2.12;-2.0966,-2.2801,-2.5342;-.632,-2.4067,-2.0321;.8443,4.0434,.3079;.3585,3.4781,.9355;.5791,-3.5372,1.4453;.3978,3.9145,-.5521;-.8573,-3.2764,.9864; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372127/Gau-170486.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372127/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF383/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF383 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 5 7 8 36 23 7 9 42 26 11 19 29 13 44 29 15 16 27 32 35 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.715 0.9762 0.9734 1.8155 0.9764 0.9623 0.9859 1.7375 0.9893 1.7918 1.7587 0.9853 0.9621 1.8486 1.6967 0.9783 1.7041 1.8208 0.9741 1.8409 1.8373 0.9758 0.9715 1.7547 1.8506 1.9458 0.9622 0.9888 1.7235 0.9621 0.9878 1.708 1.7145 0.9862 0.9761 1.8903 1.8607 0.9842 0.9869 1.7371 0.982 0.9735 1.852 0.9901 0.9627 1.7485 0.9814 0.962 1.8404 0.962 0.9829 0.9743 0.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 11 11 11 13 13 30 29 15 15 15 33 33 34 16 16 16 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 35 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 13 30 31 30 31 31 38 33 34 40 34 40 40 36 37 43 37 43 43 31 39 40 39 40 40 42 44 44 23 99.0832 98.2642 103.4311 105.494 103.8841 98.113 95.216 151.9586 93.5671 98.7548 118.199 93.1322 106.2237 112.1166 125.2605 103.3289 102.4206 105.1106 104.0611 98.4201 101.5361 103.3006 100.1583 96.9813 161.6798 104.7478 105.366 94.7479 104.8308 105.6468 97.5565 105.7868 108.2282 93.8742 105.4804 142.3926 98.0115 101.4627 112.6052 88.7435 108.5699 126.1312 115.7106 86.8974 112.5363 108.9234 98.3529 144.082 104.3639 160.4913 98.4526 117.6639 114.7696 105.7855 100.3593 115.8048 98.3327 130.2534 95.7701 105.8591 97.5343 122.4656 84.8742 110.0491 95.2081 130.8914 119.2913 106.0106 106.1171 98.0414 105.2145 160.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 12 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 44 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 1 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.6303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.2607 170.9555 180.6555 179.0173 168.6208 170.733 174.6082 175.1317 170.9969 185.8137 169.4176 170.9541 180.0464 172.5265 168.5436 169.4676 176.9503 168.182 178.5236 187.7767 178.1099 176.7765 184.7462 185.7385 186.9788 187.688 181.6488 184.2899 178.3358 174.6062 174.7388 178.1434 179.1718 177.2551 184.4676 184.3602 179.9277 187.8094 171.1203 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 43 43 43 45 45 45 33 33 33 45 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 5 7 7 7 8 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 3 3 3 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 15 27 14 14 14 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 11 13 30 29 29 29 15 15 15 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 16 16 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 16 36 37 16 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 16 37 43 16 37 43 16 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 13 30 31 13 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 35 35 36 37 43 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 11 13 31 11 13 31 11 13 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 39 -0.7477 121.7556 -116.7686 103.7456 -133.7512 -12.2753 -5.8726 92.7065 -154.1006 -104.6477 -6.0686 107.1243 -38.2909 63.1699 -22.2185 100.8074 -117.0311 82.7665 -154.2076 -12.0462 -173.6587 -50.6328 91.5286 -16.9557 96.2965 -164.516 -117.0369 -3.7846 95.4029 148.0434 -98.7044 0.4831 -86.6739 157.1878 39.7554 165.8904 49.7521 -67.6802 12.1609 -103.9773 138.5903 95.5706 -127.7922 -0.338 -113.5011 23.1361 150.5903 -8.4702 128.167 -104.3788 -50.4578 56.4805 -163.2874 -56.3491 61.9941 168.9325 -117.5024 -14.9252 -17.166 85.4112 114.5972 -142.8256 176.7441 -76.7966 -76.3191 30.1402 -83.7919 13.3718 129.1936 169.1645 -93.6718 22.1501 162.1288 49.8175 -77.6567 62.6881 -49.6231 -177.0974 -28.4195 -136.2286 77.1531 -30.656 85.2091 -157.851 -6.1575 -18.8283 98.1117 -110.1949 -0.3037 -112.2015 103.2738 -98.1913 149.911 5.3863 -44.2887 57.9234 -51.1799 -170.2509 47.3307 154.8438 42.6977 -87.3578 49.0139 -63.1322 166.8123 50.9748 -62.4212 147.52 -55.9353 -169.3312 40.61 -64.4123 -172.074 43.3543 -64.3074 -44.807 -177.4396 74.3957 70.1386 -62.4941 -170.6588 -139.8546 87.5127 -20.652 -54.7305 -177.0575 54.3043 29.5584 119.5434 -88.3311 132.7341 -137.2809 14.8446 -84.9067 5.0784 157.2039 -81.0473 166.8815 39.3528 37.2782 149.4659 -55.8275 -79.9145 3.3071 169.4348 22.4385 105.6601 -88.2122 134.9259 -141.8525 24.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1453.8938374092 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.46D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00136 0.00264 0.00285 0.00300 0.00377 0.00397 0.00429 0.00460 0.00491 0.00520 0.00572 0.00621 0.00676 0.00753 0.00850 0.00876 0.00949 0.00972 0.01173 0.01221 0.01373 0.01532 0.01634 0.01725 0.01956 0.02206 0.02367 0.02503 0.02671 0.02738 0.02809 0.02842 0.02960 0.03240 0.03325 0.03357 0.03427 0.03629 0.03700 0.03818 0.03889 0.03980 0.04119 0.04150 0.04311 0.04400 0.04484 0.04559 0.04651 0.04756 0.04815 0.04853 0.04976 0.05103 0.05133 0.05281 0.05345 0.05425 0.05462 0.05524 0.05662 0.05671 0.05694 0.05819 0.05895 0.05925 0.06075 0.06106 0.06254 0.06323 0.06376 0.06423 0.06491 0.06573 0.06666 0.06809 0.06901 0.06941 0.06985 0.07062 0.07143 0.07188 0.07268 0.07306 0.07325 0.07428 0.07668 0.07767 0.08114 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0.00016 0.00015 -0.00009 -0.00026 -0.00018 0.00001 -0.00016 -0.00008 0.00003 -0.00015 -0.00006 -0.00001 -0.00003 -0.00001 -0.00008 -0.00008 -0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00010 0.00011 0.00013 -0.00005 0.00003 0.00006 -0.00004 -0.00006 -0.00002 0.00006 0.00004 0.00008 -0.00001 -0.00003 0.00001 0.00023 -0.00001 -0.00002 -0.00029 0.00002 -0.00000 0.00003 0.00023 -0.00002 -0.00023 -0.00028 -0.00001 0.00000 0.00006 0.00020 -0.00000 0.00012 0.00004 -0.00001 0.00035 0.00019 0.00004 0.00001 0.00053 -0.00040 -0.00033 0.00001 -0.00000 -0.00008 0.00000 -0.00001 -0.00032 0.00013 0.00002 -0.00000 0.00056 -0.00009 -0.00004 0.00003 0.00004 0.00000 0.00002 -0.00013 0.00002 0.00001 0.00050 0.00002 0.00000 0.00027 0.00001 -0.00003 0.00000 -0.00002 -0.00014 -0.00014 -0.00000 -0.00016 0.00002 0.00014 -0.00003 -0.00009 0.00020 -0.00002 -0.00026 -0.00019 0.00002 0.00007 0.00025 -0.00001 -0.00011 -0.00015 0.00006 0.00012 0.00006 -0.00014 0.00010 0.00002 -0.00006 -0.00000 -0.00061 0.00008 0.00004 0.00031 -0.00014 0.00032 0.00016 -0.00034 -0.00002 -0.00002 -0.00003 -0.00020 -0.00016 -0.00010 -0.00005 0.00002 0.00023 0.00004 0.00010 0.00024 -0.00041 0.00002 0.00011 -0.00002 0.00018 -0.00002 0.00048 -0.00014 -0.00025 -0.00030 0.00009 0.00009 0.00066 0.00003 -0.00033 -0.00060 0.00003 0.00024 0.00012 0.00024 -0.00052 -0.00002 -0.00032 0.00008 0.00001 -0.00003 0.00030 -0.00016 -0.00009 0.00012 -0.00001 -0.00010 -0.00045 -0.00016 0.00024 -0.00002 -0.00031 0.00001 0.00011 -0.00001 0.00058 0.00002 -0.00002 0.00000 -0.00015 0.00004 -0.00001 0.00023 0.00011 -0.00004 -0.00003 -0.00021 -0.00008 0.00001 0.00018 0.00011 -0.00024 0.00015 0.00020 -0.00020 0.00017 -0.00019 0.00026 0.00003 0.00070 -0.00022 0.00012 0.00014 -0.00043 0.00011 0.00013 -0.00044 -0.00018 -0.00008 -0.00048 0.00006 0.00016 -0.00024 0.00119 0.00100 -0.00018 -0.00045 0.00002 -0.00020 -0.00047 0.00000 0.00002 -0.00025 0.00022 0.00033 0.00052 0.00039 0.00039 0.00058 0.00046 0.00008 0.00028 0.00015 -0.00035 -0.00012 -0.00033 -0.00021 0.00002 -0.00019 -0.00016 0.00006 -0.00014 0.00012 0.00027 -0.00054 -0.00012 0.00003 -0.00077 0.00006 0.00021 -0.00060 0.00027 0.00014 0.00029 0.00016 0.00033 0.00020 -0.00016 -0.00020 -0.00026 -0.00029 0.00022 0.00018 0.00104 0.00038 0.00091 0.00026 -0.00032 -0.00076 -0.00042 -0.00014 -0.00058 -0.00024 -0.00027 -0.00041 0.00015 -0.00043 -0.00058 -0.00002 -0.00015 0.00018 -0.00004 0.00029 -0.00015 -0.00042 0.00005 -0.00003 -0.00030 0.00018 0.00030 0.00034 0.00014 0.00034 0.00038 0.00018 0.00007 0.00016 -0.00005 -0.00026 -0.00025 -0.00025 -0.00053 -0.00029 -0.00020 -0.00048 -0.00024 -0.00012 0.00036 -0.00021 -0.00016 0.00032 -0.00024 0.00010 0.00015 0.00044 0.00049 -0.00024 -0.00061 -0.00078 0.00008 -0.00029 -0.00045 0.00011 -0.00026 -0.00043 -0.00056 -0.00061 -0.00046 0.00048 0.00036 0.00010 0.00012 -0.00000 -0.00026 0.00073 0.00061 0.00036 0.00041 -0.00004 0.00071 -0.00036 0.00007 -0.00054 -0.00020 -0.00014 -0.00046 -0.00005 0.00001 -0.00031 -0.00058 -0.00053 -0.00084 3.31829 1.84883 1.84674 3.46533 1.84827 1.82390 1.86197 3.32539 1.86481 3.38533 3.38748 1.86482 1.82305 3.45968 3.30776 1.85541 3.29365 3.42944 1.85048 3.47010 3.41237 1.84912 1.84649 3.39739 3.51325 3.53726 1.82345 1.86838 3.37413 1.82362 1.86795 3.36877 3.30287 1.85757 1.85062 3.50403 3.47206 1.85804 1.85752 3.33103 1.85642 1.84817 3.43106 1.86990 1.82441 3.36265 1.86158 1.82328 3.49724 1.82336 1.86053 1.84783 1.85311 1.75592 1.72285 1.81367 1.89222 1.82612 1.76482 1.68051 2.52387 1.65221 1.67820 2.13995 1.50404 1.86262 1.98501 2.21431 1.81006 1.79796 1.88039 1.83215 1.86971 1.75121 1.81023 1.76109 1.69057 2.88972 1.83851 1.95127 1.63233 1.83688 1.92348 1.67774 1.83039 1.89305 1.55404 1.84506 2.52760 1.74373 1.74178 1.93704 1.46268 1.89538 2.19170 2.10584 1.42807 1.95548 1.90277 1.77909 2.51670 1.82967 2.90030 1.66379 2.03731 2.04491 1.84944 1.74318 2.03398 1.75345 2.27713 1.61362 1.85907 1.66718 2.17270 1.47854 2.06172 1.70488 2.22343 2.04332 1.85868 1.82961 1.83225 1.84477 2.85510 2.96076 3.20751 2.94613 3.19495 3.15234 2.90667 2.99894 3.02008 3.06302 2.97612 3.21307 2.91815 2.93427 3.14275 2.98019 2.89228 2.91694 3.12922 2.93581 3.14762 3.26459 3.13711 3.10218 3.17948 3.19637 3.20944 3.27389 3.14170 3.21592 3.07655 2.98124 3.08442 3.08092 3.11127 3.08223 3.22836 3.20373 3.19671 3.26672 3.07129 -0.01251 2.08191 -2.06589 1.82319 -2.36558 -0.23020 -0.10059 1.65302 -2.65712 -1.83838 -0.08476 1.88828 -0.49569 1.30699 -0.42327 1.79085 -1.93099 1.43175 -2.63731 -0.07598 -3.04569 -0.83157 1.72977 -0.25123 1.72469 -2.81870 -2.04448 -0.06855 1.67124 2.54246 -1.76479 -0.02500 -1.51187 2.78076 0.67290 2.82523 0.83467 -1.27319 0.27074 -1.71982 2.45550 1.60978 -2.25319 -0.00353 -2.05569 0.36452 2.61418 -0.22252 2.19769 -1.83584 -0.87995 1.03697 -2.84830 -0.93139 1.10324 3.02015 -2.18557 -0.26756 -0.52413 1.39388 1.84142 -2.52375 2.87612 -1.43370 -1.51953 0.45383 -1.54383 0.18873 2.21461 2.83534 -1.71529 0.31058 3.04850 1.11251 -1.32662 1.15273 -0.78326 3.06080 -0.69485 -2.61932 1.20719 -0.71728 1.45315 -2.83473 -0.01204 -0.37002 1.62528 -1.83521 -0.04956 -1.96521 1.73129 -1.76147 2.60607 0.01938 -0.89123 0.90701 -0.71028 -2.84870 0.96658 2.73621 0.78215 -1.70962 0.87249 -1.08157 2.70984 0.84792 -1.08869 2.43393 -1.02332 -2.95994 0.56268 -1.04697 -2.97141 0.91193 -1.01252 -0.73383 -3.02289 1.30569 1.24698 -1.04208 -2.99669 -2.30882 1.68531 -0.26930 -1.13242 -3.13868 0.76265 0.59148 2.08604 -1.46664 2.28979 -2.49883 0.23167 -1.33664 0.15792 2.88842 -1.41109 3.07874 0.68551 0.71005 2.83381 -0.96442 -1.37940 0.08800 2.79712 0.34554 1.81294 -1.76112 2.31445 -2.50133 0.20779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001219 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.966040e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 5 7 8 36 23 7 9 42 26 11 19 29 13 44 29 15 16 27 32 35 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.7558 0.9784 0.9773 1.8339 0.978 0.9652 0.9853 1.7596 0.9868 1.7916 1.7927 0.9868 0.9647 1.8308 1.7503 0.9818 1.7429 1.8148 0.9792 1.8361 1.8056 0.9785 0.9771 1.7975 1.8593 1.872 0.9649 0.9887 1.7856 0.965 0.9885 1.7828 1.7477 0.983 0.9793 1.854 1.8374 0.9833 0.9829 1.7627 0.9824 0.978 1.8157 0.9895 0.9654 1.7792 0.9851 0.9648 1.8505 0.9649 0.9846 0.9778 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 11 11 11 13 13 30 29 15 15 15 33 33 34 16 16 16 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 35 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 13 30 31 30 31 31 38 33 34 40 34 40 40 36 37 43 37 43 43 31 39 40 39 40 40 42 44 44 23 100.6149 98.7201 103.9159 108.4252 104.6277 101.1087 96.2876 144.6119 94.6536 96.1548 122.6248 86.1863 106.7195 113.729 126.8559 103.7096 103.0216 107.747 104.9708 107.1196 100.3337 103.7269 100.8973 96.8618 165.5726 105.3389 111.8346 93.5208 105.2432 110.1896 96.1356 104.8556 108.4548 89.0595 105.715 144.8218 99.9101 99.8081 110.9933 83.8112 108.6001 125.5737 120.6424 81.8203 112.035 109.0066 101.9581 144.1952 104.8261 166.1765 95.3178 116.7309 117.1369 105.9733 99.8915 116.5558 100.4606 130.4651 92.4158 106.515 95.5412 124.521 84.7124 118.1145 97.6757 127.3796 117.1034 106.4954 104.8469 104.9755 105.697 163.5871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 1 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.7862 168.8057 183.0501 180.6167 166.5452 171.8523 173.047 175.4842 170.5204 184.1131 167.1974 168.1151 180.067 170.7191 165.7141 167.1292 179.2909 168.2181 180.3428 187.0477 179.7301 177.7353 182.1734 183.1401 183.8994 187.5847 180.0056 184.2482 176.2669 170.8263 176.7158 176.5123 178.2743 176.5891 184.9822 183.5454 183.1562 187.1291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 43 43 43 45 45 45 33 33 33 45 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 5 7 7 7 8 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 3 3 3 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 15 27 14 14 14 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 11 13 30 29 29 29 15 15 15 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 16 16 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 16 36 37 16 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 16 37 43 16 37 43 16 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 13 30 31 13 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 35 35 36 37 43 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 11 13 31 11 13 31 11 13 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 -0.7233 119.2767 -118.3424 104.4548 -135.5452 -13.1643 -5.7532 94.7158 -152.2141 -105.3348 -4.8658 108.2043 -28.469 74.828 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119.5009 -84.0382 131.1887 -143.1725 13.2884 -76.6258 9.013 165.4739 -80.8729 176.4009 39.2363 40.7035 162.3617 -55.2267 -79.0223 5.0502 160.2894 19.8011 103.8736 -100.8871 132.6417 -143.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0496191569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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5.281392 4.814151 4.459884 4.163347 0.989496 0.000000 3.228085 7.616217 8.011351 5.541725 5.081681 7.968301 7.126892 5.228527 8.673209 7.396725 6.598809 7.928266 6.999708 3.409835 2.450311 3.746721 7.194647 7.426326 7.200762 7.650048 8.037191 7.958290 4.594220 5.498789 4.068935 5.012495 4.374452 5.897128 5.358195 5.057556 4.625448 0.965427 1.561063 0.000000 2.810529 6.071704 8.015336 2.754738 3.049959 5.331675 4.364222 2.949336 5.661542 6.479872 6.042152 7.714622 7.022414 2.828808 3.114171 1.872012 6.393486 7.154416 6.365671 5.678210 5.504121 5.969256 4.091752 4.882865 4.495085 3.860347 3.377251 4.353837 5.640344 4.905184 5.557308 4.030774 3.452709 4.719503 0.000000 3.009219 5.114970 7.316237 1.791564 2.204706 4.355149 3.383184 2.114331 4.700732 5.568377 5.185012 6.943933 6.279794 3.102108 3.368305 2.268144 5.612099 6.417833 5.516865 5.126614 4.988059 5.284136 3.524161 4.219549 3.989307 3.338950 3.095867 3.829324 4.961161 4.256073 4.976129 4.194849 3.656710 5.009692 0.985096 0.000000 3.496705 6.594299 8.718694 3.296960 3.710037 5.641768 4.709872 3.605882 5.829127 7.096023 6.744303 8.406945 7.771319 3.578361 3.975405 2.603787 6.945813 7.753485 6.953286 6.055327 5.732649 6.363317 4.824011 5.537478 5.330890 4.583437 4.135397 4.937980 6.473988 5.722938 6.450701 4.948125 4.333254 5.583502 0.964836 1.562590 0.000000 3.974770 5.030063 5.777454 4.443820 3.712381 6.015338 5.429034 4.161769 6.805241 4.519968 3.741567 5.439568 4.461535 4.651263 3.907789 4.897893 4.565581 4.630656 4.388516 6.760498 7.350175 6.654367 2.807725 3.303465 1.837380 4.176912 4.233521 5.113204 2.775240 3.067068 1.815710 2.746563 3.019679 3.345551 5.429425 5.076614 6.368157 0.000000 4.504404 5.685218 6.332911 5.344225 4.556088 6.821256 6.276901 5.111374 7.592577 5.062474 4.348926 6.002547 5.042286 5.471736 4.659475 5.744619 4.867529 4.744009 4.782375 7.663338 8.282479 7.535971 3.396019 3.761679 2.444956 5.115919 5.158370 6.039834 3.494881 3.925540 2.520906 3.251446 3.543838 3.627839 6.263977 5.953918 7.196466 0.964877 0.000000 3.435972 5.631217 6.236176 4.445461 3.790263 6.375432 5.683017 4.120912 7.153045 5.244665 4.439188 5.993115 5.020144 3.941615 3.104892 4.229985 5.240970 5.393806 5.117393 6.735746 7.272451 6.769088 3.046462 3.759994 2.197404 4.037790 3.865448 5.002633 3.304336 3.323536 2.427984 1.779173 2.179312 2.373464 4.921440 4.731147 5.876148 0.984566 1.561996 0.000000 7.991215 3.257540 3.214375 4.456528 4.970920 2.807685 3.315755 3.989610 3.479884 3.817495 3.676722 2.815162 3.144251 6.512891 6.865031 6.540636 6.287124 6.923957 5.392337 2.732562 3.168485 1.747735 6.270334 6.247714 6.257263 3.815348 4.755314 3.328548 3.997096 3.719795 4.951966 7.681501 7.791528 8.600682 6.732513 5.885156 7.155033 6.643096 7.442769 6.997243 0.000000 7.372144 2.503659 3.822385 3.732623 4.240615 1.830754 2.404062 3.437462 2.530028 3.224837 3.210099 3.247719 3.355892 6.309238 6.626517 6.211363 5.505392 6.208584 4.657443 3.122041 3.405297 2.210551 5.574212 5.500337 5.678929 3.690761 4.620821 3.366123 3.832687 3.562440 4.725589 7.358769 7.354294 8.305850 6.164478 5.260537 6.558837 6.309259 7.123950 6.676268 0.977828 0.000000 0.978360 6.239441 8.394760 3.308253 3.007099 5.998182 5.021305 3.606689 6.384716 6.404891 5.946341 8.027335 7.193201 3.369715 3.078308 2.687168 5.731462 6.328852 5.909517 6.899243 6.919156 7.079851 3.140337 4.027121 3.496599 4.551371 4.083774 5.318757 5.535307 5.036118 5.150609 3.042351 2.161722 3.625566 1.850515 2.178731 2.525661 4.461247 5.124921 3.906551 7.591770 6.975773 0.000000 7.923587 3.109801 2.312182 4.631882 4.982849 3.214893 3.653318 4.087695 4.006510 3.427662 3.163466 1.836110 2.230526 6.490455 6.726857 6.624170 6.048599 6.580106 5.107545 3.105687 3.752048 2.214041 6.066160 6.026716 5.917019 3.727800 4.698397 3.390027 3.354706 3.247202 4.331453 7.379199 7.571973 8.272834 6.965813 6.129535 7.498746 6.100338 6.838845 6.528983 0.980633 1.560976 7.627748 0.000000 0.977266 5.516890 7.989019 3.276720 2.557715 5.693774 4.794961 3.662769 6.121358 5.501609 5.096695 7.512780 6.627188 4.218879 3.706570 3.749651 4.463789 4.946120 4.749325 7.241050 7.403593 7.240286 1.853954 2.717075 2.240788 4.726671 4.497588 5.605114 4.886231 4.648363 4.367868 3.004799 2.135021 3.644369 3.095622 2.974448 3.810858 3.483044 4.034158 3.170639 7.427776 6.763659 1.540170 7.327561 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9262,.4232,-.7795;-2.2764,1.7729,-.8946;-3.7709,-.6109,2.7371;.2939,-.2056,-1.6269;.7198,.5822,-1.2158;-2.293,.4755,-2.1907;-1.3394,.2345,-2.1114;.031,-.7733,-.8637;-2.4531,.6722,-3.1215;-2.1146,2.3434,-.1168;-1.6816,1.7418,.527;-3.6647,.1227,2.1189;-2.7064,.3236,2.1271;2.2444,-2.8176,.537;2.6773,-2.1035,1.047;2.4167,-2.5749,-.3937;-.1642,3.9989,-1.0609;-.0847,4.7597,-.4726;-.9082,3.4611,-.6938;-2.5251,-3.3211,-.1432;-2.4338,-3.7336,-1.0108;-3.0756,-2.5143,-.2956;1.5986,1.959,-.477;1.0611,2.7508,-.7017;1.5484,1.872,.4971;-.3258,-1.8016,.507;.5302,-2.2789,.5856;-1.0285,-2.4523,.2856;-.9655,.5763,1.7196;-.7282,-.2801,1.3009;-.1183,.9374,2.0485;3.4209,-.5422,1.73;3.7082,-.186,.8527;4.2258,-.6378,2.2544;2.5745,-1.695,-2.0385;1.7286,-1.1903,-2.0532;2.6989,-2.0476,-2.9279;1.6088,1.4462,2.2834;1.9456,2.1095,2.8979;2.2952,.7426,2.2277;-3.9307,-.9979,-.4499;-3.3867,-.4648,-1.0631;3.5837,-.3307,-1.3006;-3.8422,-.5668,.4264;3.1948,1.0711,-.7948; 0.3282449 0.2328769 0.1944622 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= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.01D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 3.27876647e+00 2.29372666e-03 -1.75163117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000460466 -0.002676136 -0.000271131 0.002024936 0.000973733 0.002044024 0.002840442 0.000641232 -0.002177883 0.000367158 -0.000218144 0.000916768 -0.000662871 -0.000785281 0.000046130 0.000090406 0.002460983 -0.002059389 0.000546743 -0.002390311 0.000110920 0.000174587 0.000365336 -0.000322930 -0.000472738 0.000981780 0.002725369 -0.002747805 0.001016328 -0.000436595 0.002378619 -0.000588083 -0.002595401 -0.001371910 0.002848014 0.001331540 -0.001596872 -0.004017320 0.000642972 0.002512101 0.000772336 -0.001444006 -0.002189805 -0.001874112 -0.001664250 -0.000617718 -0.000822689 0.003837385 -0.000752485 -0.000581542 0.002766862 -0.002923313 -0.000969979 -0.001498298 0.000641880 0.001569458 -0.000723045 0.001403239 0.000245390 -0.002320430 0.002510899 0.000006025 0.002388370 -0.001216842 0.001037668 0.000815873 0.000463018 -0.001879039 0.002055675 0.000512918 -0.000110809 -0.000072619 0.000165811 0.000049334 -0.002578240 -0.000429143 0.000494676 -0.000856149 0.000465083 0.000163960 0.000003548 0.000157758 -0.000665821 -0.000475435 -0.001782741 0.003130499 -0.000799037 0.001687914 -0.000816682 0.000865591 -0.000819047 -0.002389351 0.000016059 0.001117365 0.002086577 -0.000414155 -0.000177422 -0.000632848 0.000697216 0.000512658 -0.002112506 -0.001811916 0.001367433 -0.001889116 -0.002789655 -0.001823994 0.002574686 0.000090871 0.001423953 -0.000632429 0.002613567 -0.000396504 0.003194639 0.000845348 -0.002193506 -0.001162571 -0.001570288 0.001514478 -0.001564078 0.000181693 0.001539528 0.002246287 0.000237346 -0.002110096 -0.001719298 0.002449472 0.002415613 0.001011121 0.001566998 -0.001591734 -0.000033546 -0.002419124 -0.002497526 0.002661631 0.000050380 0.004017320 0.001625219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22733470230 -1147.22733530056 -0.000000598262 -1147.22733529638 0.000000004185 -1147.22733531021 -0.000000013837 -1147.22733531038 -0.000000000171 -1147.22733531 5 1.143317624209e+03 -5.606506896304e+03 1.868576294335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31743S Thu Jul 18 17:25:25 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.685511 0.384294 0.300772 -0.823530 0.420001 -0.768900 0.411312 0.446030 0.342521 -0.735043 0.362416 -0.682336 0.382491 -0.703684 0.367261 0.352765 -0.753810 0.314441 0.412868 -0.753048 0.313283 0.426235 -0.890379 0.479952 0.410881 -0.956602 0.448894 0.475442 -0.794467 0.407978 0.399146 -0.750939 0.399777 0.346962 -0.764082 0.393766 0.354129 -0.758033 0.343616 0.403588 -0.766979 0.392828 0.370677 0.377721 0.345298 -0.00000 -19.13103 -19.13093 -19.12941 -19.12826 -19.12390 -19.12081 -19.12069 -19.11814 -19.11756 -19.11747 -19.11707 -19.11701 -19.11516 -19.11272 -19.11167 -1.03086 -1.02458 -1.02167 -1.01772 -1.01593 -1.01348 -1.01268 -1.00989 -1.00693 -1.00350 -0.99957 -0.99415 -0.99258 -0.99149 -0.98775 -0.54872 -0.54441 -0.54171 -0.54008 -0.53799 -0.53700 -0.53275 -0.52883 -0.52837 -0.52642 -0.52469 -0.52404 -0.52142 -0.51802 -0.51514 -0.44245 -0.44019 -0.43380 -0.42080 -0.41696 -0.40988 -0.40694 -0.40148 -0.39749 -0.39225 -0.38811 -0.38346 -0.37877 -0.37610 -0.36338 -0.33310 -0.32868 -0.32826 -0.32663 -0.32616 -0.32445 -0.32298 -0.32261 -0.32066 -0.31883 -0.31798 -0.31602 -0.31513 -0.31294 -0.31267 -0.00061 0.02529 0.03354 0.03891 0.05678 0.05905 0.06876 0.07043 0.08377 0.09556 0.09935 0.10634 0.10789 0.11113 0.11900 0.12176 0.12621 0.13096 0.13537 0.13936 0.14325 0.14689 0.15205 0.15524 0.16139 0.16628 0.16713 0.17497 0.17717 0.18132 0.18485 0.18976 0.19513 0.19545 0.19778 0.20282 0.20776 0.20861 0.21579 0.21863 0.22479 0.23200 0.23408 0.23674 0.23927 0.24470 0.24695 0.25006 0.25396 0.25847 0.26483 0.26786 0.27088 0.27215 0.27309 0.27707 0.27785 0.28135 0.28365 0.29000 0.29085 0.29355 0.29605 0.29615 0.30233 0.30520 0.30538 0.31338 0.31933 0.33029 0.33765 0.34448 0.35776 0.37667 0.38038 0.38591 0.40380 0.40858 0.41992 0.43016 0.44363 0.46197 0.46784 0.47294 0.48542 0.48978 0.49836 0.50116 0.51221 0.51902 0.52747 0.53394 0.54608 0.54858 0.55260 0.56275 0.56342 0.57392 0.58034 0.58307 0.58955 0.59406 0.59672 0.60448 0.61417 0.62114 0.62709 0.63306 0.64104 0.64812 0.65200 0.65786 0.67345 0.68007 0.68589 0.70714 0.71431 0.72046 0.72807 0.75842 0.93546 0.94980 0.95837 0.96991 0.97238 0.97324 0.98315 0.99174 0.99505 0.99661 1.00402 1.00884 1.01554 1.02093 1.02567 1.03597 1.04459 1.04630 1.05575 1.06050 1.06366 1.06727 1.07195 1.07569 1.08251 1.08788 1.08888 1.09645 1.09798 1.10527 1.10771 1.11360 1.11967 1.13037 1.13622 1.14245 1.15127 1.15849 1.16942 1.17254 1.17666 1.19586 1.20409 1.20691 1.22969 1.24717 1.25933 1.26397 1.28015 1.28915 1.29350 1.29710 1.30676 1.31401 1.31890 1.32161 1.32812 1.33239 1.33549 1.34880 1.35548 1.36369 1.36655 1.37723 1.38348 1.38540 1.40191 1.40341 1.40962 1.41924 1.42523 1.43808 1.43887 1.44744 1.45660 1.46573 1.47123 1.48001 1.48699 1.49450 1.50019 1.50513 1.51223 1.55238 1.55526 1.56372 1.56804 1.58229 1.58764 1.59895 1.60467 1.60751 1.62059 1.62236 1.63580 1.64435 1.65856 1.66498 1.66747 1.67118 1.67693 1.68274 1.69282 1.70848 1.71542 1.72764 1.74471 1.75302 1.76558 1.77765 1.78317 1.79834 1.80615 1.82238 1.82764 1.84300 1.84641 1.86367 1.87857 1.92738 2.03177 2.03269 2.03533 2.03672 2.04628 2.05313 2.05896 2.18806 2.19504 2.20738 2.25166 2.27112 2.28333 2.29538 2.30216 2.30882 2.32359 2.33802 2.34914 2.36054 2.37804 2.38173 2.40062 2.42578 2.43487 2.44196 2.46289 2.48161 2.50264 2.52353 2.54434 2.56159 2.58136 2.59116 2.59576 2.60534 2.60940 2.68372 2.68770 2.69432 2.70470 2.71350 2.72466 2.73143 2.74720 2.74986 2.75655 2.76530 2.78161 2.78937 2.80741 2.81319 2.82760 2.83685 2.85089 2.85893 2.87523 2.88383 2.92059 2.96263 3.06651 3.07329 3.07474 3.08052 3.08315 3.09189 3.09559 3.09992 3.10387 3.10820 3.11485 3.11687 3.12213 3.12642 3.12764 3.13468 3.14189 3.14655 3.15189 3.15249 3.15789 3.16351 3.16723 3.17088 3.17642 3.18017 3.18802 3.20569 3.21291 3.21802 3.30032 3.30056 3.30575 3.31015 3.31566 3.32116 3.32739 3.33591 3.34091 3.34371 3.35956 3.36841 3.37739 3.38122 3.39904 3.69239 3.69991 3.70723 3.71237 3.72373 3.72923 3.73331 3.73597 3.74608 3.75305 3.75774 3.76199 3.78292 3.79021 3.80008 3.89912 3.91349 3.91689 3.92145 3.92302 3.93077 3.93352 3.93648 3.94959 3.95915 3.96269 3.97209 3.99287 4.00435 4.01288 5.01188 5.01624 5.01977 5.02103 5.03260 5.03580 5.03814 5.04223 5.04762 5.06890 5.07583 5.08965 5.10296 5.15051 5.26329 5.37225 5.38249 5.39654 5.40828 5.42922 5.43297 5.44192 5.45384 5.46446 5.48494 5.49974 5.51478 5.51772 5.54551 5.57004 5.65449 5.66054 5.66526 5.67292 5.67664 5.67885 5.68988 5.70035 5.71300 5.72609 5.74798 5.75302 5.77409 5.80783 5.82028 49.87681 49.87755 49.88928 49.91066 49.91651 49.91971 49.92764 49.93588 49.93758 49.94140 49.95172 49.96446 49.97042 49.97562 50.00054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709657 0.369603 0.311999 -0.798836 0.414943 -0.763995 0.397086 0.440166 0.350106 -0.724382 0.360294 -0.708497 0.387431 -0.728721 0.370280 0.365955 -0.751220 0.319205 0.405309 -0.741626 0.311799 0.416163 -0.874476 0.470218 0.402839 -0.930068 0.443420 0.455265 -0.822739 0.412099 0.423778 -0.751055 0.402847 0.350893 -0.751967 0.379228 0.362903 -0.749809 0.357584 0.392693 -0.775876 0.390195 0.367361 0.391727 0.359538 -0.00000 3.06662504e+00 3.09690450e-01 -3.53151170e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7946 0.7872 -0.0898 7.8347 -129.8951 -111.5340 -75.3632 6.1600 18.8005 21.8841 -24.2976 -5.9366 30.2342 6.1600 18.8005 21.8841 151.1731 79.1141 -17.4309 22.8600 -20.4046 44.4776 26.4586 -26.0142 -1.0583 45.9781 -4496.8206 -2273.1346 -986.0551 -97.3482 311.1194 130.4371 352.5313 100.7790 109.3859 -1189.3621 -569.4901 -559.2398 14.4270 48.9130 20.7618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2273353 9.265E-9 9.72E-6 -3.8933534,-15.9389619,19.8323153,6.6807799,16.0234906,16.5520212 C01 [X(H30O15)] -0.1227387 -3.0741458 0.1894925 -0.000003046 -0.000002826 0.000007300 0.000003032 0.000002413 -0.000004794 -0.000004259 0.000005454 -0.000001922 0.000005785 -0.000016663 0.000010738 0.000005010 -0.000005852 0.000000454 0.000002828 0.000007985 0.000008897 -0.000008431 0.000006860 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1541,-3.9013,.98;-1.8705,2.2099,.8582;.289,3.6631,-2.9273;.284,-.2015,1.633;-.4907,-.6922,1.2726;-.5315,2.3655,2.1017;-.2364,1.4248,2.0576;.8076,.0568,.8374;-.7045,2.5589,3.0309;-2.4573,1.9773,.1112;-1.8538,1.5495,-.5344;-.4145,3.5443,-2.2773;-.5575,2.5765,-2.2333;2.9308,-2.0986,-.536;2.2266,-2.5968,-.9978;2.732,-2.2394,.4103;-3.9578,-.0184,1.2073;-4.7327,-.1708,.6528;-3.4791,.737,.7858;3.1694,2.7196,-.0978;3.6171,2.695,.7567;2.3369,3.2287,.0596;-1.8373,-1.6851,.6285;-2.6515,-1.1846,.858;-1.7879,-1.6773,-.3495;1.7634,.4061,-.5866;2.2884,-.4233,-.6436;2.3779,1.1556,-.4231;-.6901,.8458,-1.736;.1933,.6796,-1.3398;-1.0109,-.0362,-2.0112;.6898,-3.4629,-1.5854;.3828,-3.7276,-.6827;.8152,-4.2854,-2.0751;1.9219,-2.3682,2.093;1.3679,-1.5536,2.0877;2.3126,-2.4284,2.9731;-1.4226,-1.7995,-2.1461;-2.0857,-2.204,-2.7184;-.6773,-2.44,-2.0855;.778,4,.2318;.3007,3.4562,.8895;.5957,-3.4903,1.4554;.3223,3.8439,-.6224;-.844,-3.2091,.986; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF383 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1541,-3.9013,.98;-1.8705,2.2099,.8582;.289,3.6631,-2.9273;.284,-.2015,1.633;-.4907,-.6922,1.2726;-.5315,2.3655,2.1017;-.2364,1.4248,2.0576;.8076,.0568,.8374;-.7045,2.5589,3.0309;-2.4573,1.9773,.1112;-1.8538,1.5495,-.5344;-.4145,3.5443,-2.2773;-.5575,2.5765,-2.2333;2.9308,-2.0986,-.536;2.2266,-2.5968,-.9978;2.732,-2.2394,.4103;-3.9578,-.0184,1.2073;-4.7327,-.1708,.6528;-3.4791,.737,.7858;3.1694,2.7196,-.0978;3.6171,2.695,.7567;2.3369,3.2287,.0596;-1.8373,-1.6851,.6285;-2.6515,-1.1846,.858;-1.7879,-1.6773,-.3495;1.7634,.4061,-.5866;2.2884,-.4233,-.6436;2.3779,1.1556,-.4231;-.6901,.8458,-1.736;.1933,.6796,-1.3398;-1.0109,-.0362,-2.0112;.6898,-3.4629,-1.5854;.3828,-3.7276,-.6827;.8152,-4.2854,-2.0751;1.9219,-2.3682,2.093;1.3679,-1.5536,2.0877;2.3126,-2.4284,2.9731;-1.4226,-1.7995,-2.1461;-2.0857,-2.204,-2.7184;-.6773,-2.44,-2.0855;.778,4,.2318;.3007,3.4562,.8895;.5957,-3.4903,1.4554;.3223,3.8439,-.6224;-.844,-3.2091,.9859; Optimization 15-agua/ CONF383 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF383/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 5 7 8 36 23 7 9 42 26 11 19 29 13 44 29 15 16 27 32 35 18 19 24 21 22 28 41 24 25 45 38 27 28 30 30 31 38 33 34 40 36 37 43 39 40 42 44 1.7558 0.9784 0.9773 1.8339 0.978 0.9652 0.9853 1.7596 0.9868 1.7916 1.7927 0.9868 0.9647 1.8308 1.7503 0.9818 1.7429 1.8148 0.9792 1.8361 1.8056 0.9785 0.9771 1.7975 1.8593 1.872 0.9649 0.9887 1.7856 0.965 0.9885 1.7828 1.7477 0.983 0.9793 1.854 1.8374 0.9833 0.9829 1.7627 0.9824 0.978 1.8157 0.9895 0.9654 1.7792 0.9851 0.9648 1.8505 0.9649 0.9846 0.9778 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 33 33 43 5 5 5 7 7 8 2 2 2 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 21 21 22 5 5 5 24 24 25 8 8 8 27 27 28 11 11 11 13 13 30 29 15 15 15 33 33 34 16 16 16 36 36 37 25 25 25 31 31 39 22 22 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 45 43 45 45 7 8 36 8 36 36 7 9 42 9 42 42 11 19 19 13 44 44 16 27 27 35 19 24 24 22 28 28 24 25 45 25 45 45 27 28 30 28 30 30 13 30 31 30 31 31 38 33 34 40 34 40 40 36 37 43 37 43 43 31 39 40 39 40 40 42 44 44 23 100.6149 98.7201 103.9159 108.4252 104.6277 101.1087 96.2876 144.6119 94.6536 96.1548 122.6248 86.1863 106.7195 113.729 126.8559 103.7096 103.0216 107.747 104.9708 107.1196 100.3337 103.7269 100.8973 96.8618 165.5726 105.3389 111.8346 93.5208 105.2432 110.1896 96.1356 104.8556 108.4548 89.0595 105.715 144.8218 99.9101 99.8081 110.9933 83.8112 108.6001 125.5737 120.6424 81.8203 112.035 109.0066 101.9581 144.1952 104.8261 166.1765 95.3178 116.7309 117.1369 105.9733 99.8915 116.5558 100.4606 130.4651 92.4158 106.515 95.5412 124.521 84.7124 118.1145 97.6757 127.3796 117.1034 106.4954 104.8469 104.9755 105.697 163.5871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 12 6 4 4 4 10 12 14 10 20 17 23 14 20 26 1 4 32 6 1 12 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 44 2 5 7 8 11 13 15 19 22 24 25 27 28 30 33 36 40 42 43 44 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 10 23 6 26 29 29 32 17 41 23 38 26 26 29 32 35 38 41 35 41 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 1 1 2 3 2 4 6 2 4 1 3 2 23 2 1 2 15 4 13 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7862 168.8057 183.0501 180.6167 166.5452 171.8523 173.047 175.4842 170.5204 184.1131 167.1974 168.1151 180.067 170.7191 165.7141 167.1292 179.2909 168.2181 180.3428 187.0477 179.7301 177.7353 182.1734 183.1401 183.8994 187.5847 180.0056 184.2482 176.2669 170.8263 176.7158 176.5123 178.2743 176.5891 184.9822 183.5454 183.1562 187.1291 175.9842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 43 43 43 45 45 45 33 33 33 45 45 45 33 43 5 5 5 8 8 8 36 36 36 7 7 7 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 5 5 5 7 7 7 8 8 8 7 7 9 9 42 42 2 2 7 7 9 9 2 2 11 11 2 2 2 19 19 19 3 3 3 44 44 44 3 3 13 13 15 15 15 16 16 16 16 16 16 27 27 27 15 27 14 14 14 18 18 18 19 19 19 21 21 21 22 22 22 21 21 28 28 5 5 5 24 24 24 45 45 45 5 24 25 8 8 8 27 27 27 28 28 28 11 13 30 29 29 29 15 15 15 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 45 45 6 6 6 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 41 41 41 41 41 41 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 41 41 41 41 26 26 26 26 26 26 32 32 32 32 32 32 16 16 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 38 38 38 38 38 38 38 38 38 45 45 45 29 29 29 29 29 29 29 29 29 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 15 34 40 15 34 40 16 36 37 16 36 37 23 23 2 9 42 2 9 42 2 9 42 24 25 45 24 25 45 24 25 45 27 28 30 27 28 30 27 28 30 16 37 43 16 37 43 16 37 43 11 19 11 19 11 19 22 44 22 44 22 44 18 24 18 24 13 30 31 13 30 31 11 30 31 11 30 31 22 42 22 42 8 28 30 8 28 30 33 34 40 33 34 40 35 35 36 37 43 5 25 45 5 25 45 8 27 30 8 27 30 42 44 42 44 31 39 40 31 39 40 31 39 40 1 1 1 11 13 31 11 13 31 11 13 31 38 38 38 25 39 40 25 31 39 25 31 39 25 31 39 -0.7233 119.2767 -118.3424 104.4548 -135.5452 -13.1643 -5.7532 94.7158 -152.2141 -105.3348 -4.8658 108.2043 -28.469 74.828 -24.2412 102.634 -110.6389 82.0444 -151.0803 -4.3532 -174.5064 -47.6312 99.0959 -14.4133 98.7879 -161.5222 -117.1624 -3.9612 95.7286 145.6677 -101.1311 -1.4413 -86.6034 159.333 38.573 161.8857 47.8221 -72.9378 15.5217 -98.5419 140.6982 92.227 -129.1138 -0.1718 -117.7755 20.8836 149.8257 -12.7527 125.9065 -105.1515 -50.4328 59.4058 -163.2125 -53.3739 63.1919 173.0305 -125.2147 -15.3186 -30.016 79.8801 105.4932 -144.6107 164.7304 -82.1667 -87.1148 25.9881 -88.4366 10.8569 126.9115 162.4607 -98.2458 17.8087 174.6812 63.7656 -76.0184 66.0712 -44.8444 175.3717 -39.8036 -150.086 69.1689 -41.1135 83.2681 -162.3939 -0.693 -21.1989 93.1391 -105.16 -2.8567 -112.6178 99.1875 -100.9443 149.2947 1.0999 -51.0678 51.959 -40.6937 -163.2037 55.3951 156.7877 44.8444 -97.9376 50.0012 -61.9421 155.276 48.5893 -62.3979 139.4657 -58.6231 -169.6103 32.2534 -59.9924 -170.2577 52.2244 -58.0409 -42.0313 -173.1635 74.8553 71.4418 -59.6904 -171.6716 -132.2915 96.5763 -15.4049 -64.8508 -179.7982 43.7231 33.8621 119.5009 -84.0382 131.1887 -143.1725 13.2884 -76.6258 9.013 165.4739 -80.8729 176.4009 39.2363 40.7035 162.3617 -55.2267 -79.0223 5.0502 160.2894 19.8011 103.8736 -100.8871 132.6417 -143.2858 11.9534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00024 0.00027 0.00038 0.00051 0.00063 0.00073 0.00076 0.00096 0.00106 0.00116 0.00124 0.00154 0.00174 0.00200 0.00210 0.00229 0.00237 0.00260 0.00297 0.00301 0.00318 0.00341 0.00370 0.00386 0.00404 0.00435 0.00465 0.00480 0.00497 0.00521 0.00535 0.00557 0.00587 0.00590 0.00657 0.00664 0.00691 0.00720 0.00734 0.00767 0.00789 0.00819 0.00839 0.00856 0.00882 0.00912 0.00922 0.00962 0.00974 0.00987 0.01006 0.01014 0.01036 0.01053 0.01066 0.01076 0.01127 0.01144 0.01168 0.01196 0.01238 0.01250 0.01267 0.01286 0.01318 0.01332 0.01366 0.01395 0.01422 0.01444 0.01493 0.01540 0.01567 0.01607 0.01633 0.01635 0.01649 0.01745 0.01859 0.01872 0.02045 0.02125 0.02196 0.03058 0.03395 0.03592 0.03706 0.03715 0.03932 0.04098 0.04262 0.04324 0.04661 0.05121 0.05168 0.05247 0.05422 0.06431 0.29805 0.30480 0.32278 0.33559 0.35654 0.36945 0.38915 0.39980 0.40866 0.42103 0.42436 0.42659 0.43427 0.43858 0.44124 0.44740 0.45297 0.45373 0.45970 0.46060 0.46611 0.47108 0.47285 0.52572 0.52611 0.52675 0.52678 0.52764 0.52803 0.52826 Angle between quadratic step and forces= 66.28 degrees. 1 2 3 0.00166729 0.00000377 0.00000000 0.00000920 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 3.31806 1.84883 1.84676 3.46561 1.84825 1.82391 1.86195 3.32516 1.86483 3.38557 3.38776 1.86483 1.82305 3.45962 3.30756 1.85541 3.29353 3.42941 1.85049 3.46975 3.41218 1.84908 1.84648 3.39687 3.51364 3.53759 1.82344 1.86838 3.37421 1.82361 1.86796 3.36908 3.30274 1.85755 1.85062 3.50347 3.47215 1.85807 1.85749 3.33099 1.85642 1.84816 3.43119 1.86988 1.82439 3.36215 1.86156 1.82328 3.49697 1.82335 1.86056 1.84783 1.85313 1.75606 1.72299 1.81367 1.89238 1.82610 1.76468 1.68054 2.52395 1.65202 1.67822 2.14021 1.50423 1.86261 1.98495 2.21405 1.81007 1.79807 1.88054 1.83209 1.86959 1.75115 1.81038 1.76099 1.69056 2.88979 1.83851 1.95188 1.63225 1.83684 1.92317 1.67788 1.83007 1.89289 1.55438 1.84507 2.52762 1.74376 1.74198 1.93720 1.46278 1.89543 2.19167 2.10561 1.42803 1.95538 1.90252 1.77950 2.51668 1.82956 2.90033 1.66361 2.03734 2.04442 1.84958 1.74344 2.03428 1.75337 2.27704 1.61296 1.85904 1.66751 2.17330 1.47851 2.06149 1.70476 2.22319 2.04384 1.85870 1.82992 1.83217 1.84476 2.85513 2.96046 3.20767 2.94622 3.19483 3.15236 2.90676 2.99939 3.02024 3.06278 2.97614 3.21338 2.91814 2.93416 3.14276 2.97961 2.89226 2.91695 3.12922 2.93596 3.14758 3.26460 3.13688 3.10207 3.17953 3.19640 3.20965 3.27397 3.14169 3.21574 3.07644 2.98148 3.08427 3.08072 3.11147 3.08206 3.22855 3.20347 3.19668 3.26602 3.07150 -0.01262 2.08177 -2.06546 1.82308 -2.36571 -0.22976 -0.10041 1.65310 -2.65664 -1.83844 -0.08492 1.88852 -0.49688 1.30600 -0.42309 1.79130 -1.93101 1.43195 -2.63685 -0.07598 -3.04571 -0.83132 1.72955 -0.25156 1.72417 -2.81909 -2.04487 -0.06914 1.67078 2.54238 -1.76507 -0.02516 -1.51152 2.78088 0.67323 2.82544 0.83465 -1.27300 0.27091 -1.71988 2.45565 1.60967 -2.25346 -0.00300 -2.05557 0.36449 2.61495 -0.22258 2.19748 -1.83524 -0.88022 1.03683 -2.84860 -0.93155 1.10291 3.01995 -2.18541 -0.26736 -0.52388 1.39417 1.84120 -2.52393 2.87509 -1.43408 -1.52044 0.45358 -1.54351 0.18949 2.21502 2.83547 -1.71471 0.31082 3.04876 1.11292 -1.32677 1.15316 -0.78268 3.06081 -0.69470 -2.61949 1.20723 -0.71757 1.45330 -2.83431 -0.01210 -0.36999 1.62558 -1.83539 -0.04986 -1.96555 1.73115 -1.76181 2.60568 0.01920 -0.89130 0.90685 -0.71024 -2.84844 0.96683 2.73646 0.78268 -1.70933 0.87269 -1.08109 2.71008 0.84804 -1.08905 2.43414 -1.02317 -2.96026 0.56293 -1.04707 -2.97156 0.91149 -1.01301 -0.73358 -3.02227 1.30647 1.24690 -1.04179 -2.99623 -2.30892 1.68557 -0.26887 -1.13186 -3.13807 0.76311 0.59101 2.08568 -1.46674 2.28968 -2.49883 0.23193 -1.33737 0.15731 2.88806 -1.41150 3.07878 0.68480 0.71041 2.83375 -0.96389 -1.37920 0.08814 2.79758 0.34560 1.81294 -1.76081 2.31503 -2.50081 0.20863 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00065 0.00480 -0.00006 0.00016 -0.00102 0.00011 0.00094 0.00033 -0.00006 -0.00088 -0.00011 -0.00205 -0.00003 -0.00244 0.00022 0.00004 0.00123 -0.00011 0.00070 0.00030 -0.00271 -0.00007 0.00068 0.00072 -0.00038 -0.00138 -0.00016 -0.00023 0.00008 0.00100 -0.00048 -0.00022 0.00121 -0.00107 0.00029 0.00024 0.00035 0.00164 -0.00009 0.00172 -0.00006 -0.00058 -0.00209 -0.00046 0.00279 0.00244 -0.00012 -0.00235 -0.00350 0.00000 0.00206 -0.00132 0.00285 -0.00363 -0.00029 -0.00134 0.00019 0.00008 0.00032 0.00080 -0.00080 0.00013 0.00040 -0.00023 -0.00021 0.00021 -0.00026 0.00010 0.00009 -0.00053 -0.00006 0.00089 0.00009 0.00032 0.00065 0.00183 0.00033 0.00054 0.00066 -0.00143 0.00040 0.00065 -0.00066 0.00063 -0.00040 -0.00118 -0.00002 -0.00004 0.00061 -0.00064 0.00021 -0.00006 -0.00043 -0.00073 -0.00043 0.00064 0.00105 0.00049 0.00004 0.00029 0.00079 -0.00165 0.00023 0.00073 -0.00171 0.00004 -0.00036 -0.00379 0.00053 0.00012 -0.00331 0.00693 0.00570 -0.00172 -0.00759 0.00068 -0.00170 -0.00757 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2.73559 0.78121 -1.71364 0.87208 -1.08230 2.70603 0.84639 -1.08921 2.43232 -1.02511 -2.96071 0.56082 -1.04646 -2.97066 0.91338 -1.01082 -0.73419 -3.02706 1.30228 1.24701 -1.04586 -2.99970 -2.30687 1.68344 -0.27040 -1.13735 -3.14108 0.75748 0.59296 2.08659 -1.46624 2.29098 -2.49857 0.23178 -1.33376 0.15987 2.89022 -1.40658 3.08258 0.69021 0.70579 2.83286 -0.96717 -1.38003 0.08716 2.79512 0.34688 1.81408 -1.76115 2.31498 -2.50101 0.20695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.008303 0.001668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.952687e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1447.4197608363 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489989058 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.348819 0.000000 8.525402 4.594039 0.000000 3.782427 3.325235 5.977593 0.000000 3.239913 3.240057 6.100441 0.985299 0.000000 6.377560 1.833924 5.258073 2.733907 3.168385 0.000000 5.434705 2.173747 5.489523 1.759600 2.272215 0.986828 0.000000 4.075706 3.436332 5.239018 0.986823 1.560682 2.953238 2.109586 0.000000 6.800202 2.490311 6.140485 3.248192 3.702265 0.964716 1.565972 3.654842 0.000000 6.373220 0.978050 4.429017 3.818181 3.513301 2.796724 3.004430 3.856885 3.454746 0.000000 5.907102 1.541355 3.845056 3.512016 3.185734 3.059929 3.057809 3.345610 3.879522 0.981842 0.000000 8.131049 3.705649 0.965171 5.459814 5.527688 4.536353 4.828567 4.832969 5.406603 3.511844 3.014649 0.000000 7.242229 3.378726 1.542322 4.834681 4.793785 4.340165 4.454356 4.200215 5.266207 3.076493 2.370925 0.979235 0.000000 3.881314 6.600010 6.774588 3.912712 4.117714 6.234850 5.401198 3.322692 6.901448 6.787108 6.016817 6.787207 6.075088 0.000000 3.358695 6.582975 6.831080 4.053674 4.020642 6.468251 5.619218 3.524652 7.169530 6.640178 5.835819 6.806311 6.003448 0.978490 0.000000 3.378818 6.417144 7.207394 3.411835 3.677348 5.892022 4.995148 3.026250 6.457531 6.693243 6.023130 7.111564 6.403309 0.977114 1.538164 0.000000 5.440253 3.073167 6.977368 4.267078 3.532630 4.268827 4.081108 4.780306 4.533466 2.726922 3.149439 6.114748 5.489404 7.404044 7.053888 7.093784 0.000000 5.914944 3.728580 7.261759 5.111655 4.318651 5.116859 4.973591 5.547987 5.415991 3.175731 3.557688 6.405778 5.771453 7.991198 7.552572 7.749808 0.964922 0.000000 5.710276 2.182271 6.045450 3.969858 3.348218 3.615510 3.550496 4.340619 4.007245 1.742862 2.246061 5.162840 4.586340 7.132715 6.844767 6.897691 0.988703 1.553493 0.000000 7.486286 5.155068 4.146438 4.455867 5.187982 4.319725 4.233423 3.680226 4.982114 5.679372 5.176166 4.274920 4.297769 4.844044 5.473925 5.004118 7.745857 8.447596 6.993915 0.000000 7.601531 5.509959 5.058218 4.501943 5.349146 4.373623 4.260880 3.854933 4.885327 6.150687 5.736741 5.116713 5.136315 5.012081 5.745897 5.025062 8.058897 8.828551 7.361473 0.965015 0.000000 7.608466 4.401988 3.647438 4.296079 4.983953 3.625277 3.723900 3.606230 4.304263 4.955076 4.553454 3.623623 3.749645 5.393325 5.921733 5.493516 7.175242 7.866835 6.368776 0.988484 1.552401 0.000000 2.805022 3.901871 6.765124 2.776629 1.792725 4.503573 3.778458 3.173729 5.006532 3.750370 3.437331 6.149276 5.290430 4.925615 4.471113 4.607941 2.758521 3.267570 2.930348 6.707889 6.996538 6.472376 0.000000 3.692238 3.483165 6.817224 3.191318 2.254706 4.317899 3.752497 3.675142 4.746124 3.254701 3.170248 6.098857 5.299694 5.825946 5.406896 5.504165 1.785556 2.323982 2.093459 7.073908 7.372755 6.708079 0.982974 0.000000 3.063184 4.071312 6.283102 3.225084 2.298786 4.891915 4.221939 3.339472 5.526808 3.743861 3.232770 5.732957 4.812186 4.741183 4.169163 4.617687 3.143872 3.456265 3.158796 6.631087 7.039516 6.422562 0.979308 1.564208 0.000000 4.968365 4.306524 4.273194 2.735799 3.121480 4.041348 3.468258 1.750288 4.879618 4.557403 3.793944 4.177269 3.578909 2.763938 3.066153 2.988427 6.010848 6.638345 5.429236 2.751084 3.237296 2.951858 4.337491 4.910038 4.124080 0.000000 4.549539 5.146389 5.090301 3.041319 3.386313 4.823412 4.133572 2.148632 5.599258 5.371637 4.589303 5.071120 4.430030 1.797544 2.203097 2.146068 6.527230 7.144214 6.054215 3.309388 3.667422 3.719361 4.497898 5.218921 4.274931 0.983251 0.000000 5.826842 4.560958 4.113621 3.233260 3.810330 4.037696 3.613999 2.293994 4.837356 4.933596 4.251475 4.116001 3.729943 3.302815 3.799207 3.513652 6.646670 7.312847 5.995126 1.782843 2.301597 2.128931 5.190649 5.693247 5.038311 0.982944 1.596715 0.000000 5.495321 3.159793 3.211676 3.660094 3.384818 4.130690 3.864314 3.080282 5.065365 2.795642 1.814763 2.766006 1.805647 4.818821 4.572060 5.082894 4.481951 4.804417 3.761651 4.592518 5.309021 4.250291 3.648561 3.833847 3.081107 2.744796 3.416931 3.351499 0.000000 5.146490 3.381180 3.380901 3.101964 3.028885 3.900152 3.504617 2.346353 4.841491 3.288664 2.365614 3.074870 2.227213 3.982304 3.871192 4.245952 4.920028 5.381359 4.243598 3.815973 4.492185 3.612605 3.686297 4.049493 3.234268 1.762686 2.467868 2.416484 0.982375 0.000000 4.961852 3.743972 4.026599 3.870966 3.388827 4.786798 4.391997 3.380814 5.678927 3.263556 2.325060 3.639534 2.661058 4.686928 4.250320 4.972628 4.363843 4.578928 3.809600 5.360115 6.044777 5.114192 3.220165 3.498934 2.461275 3.149835 3.592424 3.927652 0.978002 1.553461 0.000000 2.735950 6.686361 7.262307 4.599967 4.151915 7.004036 6.166020 4.274591 7.714643 6.509937 5.718338 7.127351 6.200856 2.825752 1.859339 3.106551 6.423699 6.726865 6.375111 6.825374 7.209356 7.084950 3.801067 4.725001 3.294683 4.137572 3.561182 5.052875 4.526786 4.179385 3.849181 0.000000 1.755840 6.534935 7.724521 4.219637 3.714761 6.761215 5.868577 4.100278 7.381861 6.422039 5.733437 7.487186 6.559728 3.027757 2.185696 2.988008 6.014217 6.371990 6.083057 7.047960 7.333615 7.263513 3.289345 4.248288 3.004454 4.359162 3.814575 5.281392 4.814151 4.459884 4.163347 0.989496 0.000000 3.228085 7.616217 8.011351 5.541725 5.081681 7.968301 7.126892 5.228527 8.673209 7.396725 6.598809 7.928266 6.999708 3.409835 2.450311 3.746721 7.194647 7.426326 7.200762 7.650048 8.037191 7.958290 4.594220 5.498789 4.068935 5.012495 4.374452 5.897128 5.358195 5.057556 4.625448 0.965427 1.561063 0.000000 2.810529 6.071704 8.015336 2.754738 3.049959 5.331675 4.364222 2.949336 5.661542 6.479872 6.042152 7.714622 7.022414 2.828808 3.114171 1.872012 6.393486 7.154416 6.365671 5.678210 5.504121 5.969256 4.091752 4.882865 4.495085 3.860347 3.377251 4.353837 5.640344 4.905184 5.557308 4.030774 3.452709 4.719503 0.000000 3.009219 5.114970 7.316237 1.791564 2.204706 4.355149 3.383184 2.114331 4.700732 5.568377 5.185012 6.943933 6.279794 3.102108 3.368305 2.268144 5.612099 6.417833 5.516865 5.126614 4.988059 5.284136 3.524161 4.219549 3.989307 3.338950 3.095867 3.829324 4.961161 4.256073 4.976129 4.194849 3.656710 5.009692 0.985096 0.000000 3.496705 6.594299 8.718694 3.296960 3.710037 5.641768 4.709872 3.605882 5.829127 7.096023 6.744303 8.406945 7.771319 3.578361 3.975405 2.603787 6.945813 7.753485 6.953286 6.055327 5.732649 6.363317 4.824011 5.537478 5.330890 4.583437 4.135397 4.937980 6.473988 5.722938 6.450701 4.948125 4.333254 5.583502 0.964836 1.562590 0.000000 3.974770 5.030063 5.777454 4.443820 3.712381 6.015338 5.429034 4.161769 6.805241 4.519968 3.741567 5.439568 4.461535 4.651263 3.907789 4.897893 4.565581 4.630656 4.388516 6.760498 7.350175 6.654367 2.807725 3.303465 1.837380 4.176912 4.233521 5.113204 2.775240 3.067068 1.815710 2.746563 3.019679 3.345551 5.429425 5.076614 6.368157 0.000000 4.504404 5.685218 6.332911 5.344225 4.556088 6.821256 6.276901 5.111374 7.592577 5.062474 4.348926 6.002547 5.042286 5.471736 4.659475 5.744619 4.867529 4.744009 4.782375 7.663338 8.282479 7.535971 3.396019 3.761679 2.444956 5.115919 5.158370 6.039834 3.494881 3.925540 2.520906 3.251446 3.543838 3.627839 6.263977 5.953918 7.196466 0.964877 0.000000 3.435972 5.631217 6.236176 4.445461 3.790263 6.375432 5.683017 4.120912 7.153045 5.244665 4.439188 5.993115 5.020144 3.941615 3.104892 4.229985 5.240970 5.393806 5.117393 6.735746 7.272451 6.769088 3.046462 3.759994 2.197404 4.037790 3.865448 5.002633 3.304336 3.323536 2.427984 1.779173 2.179312 2.373464 4.921440 4.731147 5.876148 0.984566 1.561996 0.000000 7.991215 3.257540 3.214375 4.456528 4.970920 2.807685 3.315755 3.989610 3.479884 3.817495 3.676722 2.815162 3.144251 6.512891 6.865031 6.540636 6.287124 6.923957 5.392337 2.732562 3.168485 1.747735 6.270334 6.247714 6.257263 3.815348 4.755314 3.328548 3.997096 3.719795 4.951966 7.681501 7.791528 8.600682 6.732513 5.885156 7.155033 6.643096 7.442769 6.997243 0.000000 7.372144 2.503659 3.822385 3.732623 4.240615 1.830754 2.404062 3.437462 2.530028 3.224837 3.210099 3.247719 3.355892 6.309238 6.626517 6.211363 5.505392 6.208584 4.657443 3.122041 3.405297 2.210551 5.574212 5.500337 5.678929 3.690761 4.620821 3.366123 3.832687 3.562440 4.725589 7.358769 7.354294 8.305850 6.164478 5.260537 6.558837 6.309259 7.123950 6.676268 0.977828 0.000000 0.978360 6.239441 8.394760 3.308253 3.007099 5.998182 5.021305 3.606689 6.384716 6.404891 5.946341 8.027335 7.193201 3.369715 3.078308 2.687168 5.731462 6.328852 5.909517 6.899243 6.919156 7.079851 3.140337 4.027121 3.496599 4.551371 4.083774 5.318757 5.535307 5.036118 5.150609 3.042351 2.161722 3.625566 1.850515 2.178731 2.525661 4.461247 5.124921 3.906551 7.591770 6.975773 0.000000 7.923587 3.109801 2.312182 4.631882 4.982849 3.214893 3.653318 4.087695 4.006510 3.427662 3.163466 1.836110 2.230526 6.490455 6.726857 6.624170 6.048599 6.580106 5.107545 3.105687 3.752048 2.214041 6.066160 6.026716 5.917019 3.727800 4.698397 3.390027 3.354706 3.247202 4.331453 7.379199 7.571973 8.272834 6.965813 6.129535 7.498746 6.100338 6.838845 6.528983 0.980633 1.560976 7.627748 0.000000 0.977266 5.516890 7.989019 3.276720 2.557715 5.693774 4.794961 3.662769 6.121358 5.501609 5.096695 7.512780 6.627188 4.218879 3.706570 3.749651 4.463789 4.946120 4.749325 7.241050 7.403593 7.240286 1.853954 2.717075 2.240788 4.726671 4.497588 5.605114 4.886231 4.648363 4.367868 3.004799 2.135021 3.644369 3.095622 2.974448 3.810858 3.483044 4.034158 3.170639 7.427776 6.763659 1.540170 7.327561 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9262,.4232,-.7795;-2.2764,1.7729,-.8946;-3.7709,-.6109,2.7371;.2939,-.2056,-1.6269;.7198,.5822,-1.2158;-2.293,.4755,-2.1907;-1.3394,.2345,-2.1114;.031,-.7733,-.8637;-2.4531,.6722,-3.1215;-2.1146,2.3434,-.1168;-1.6816,1.7418,.527;-3.6647,.1227,2.1189;-2.7064,.3236,2.1271;2.2444,-2.8176,.537;2.6773,-2.1035,1.047;2.4167,-2.5749,-.3937;-.1642,3.9989,-1.0609;-.0847,4.7597,-.4726;-.9082,3.4611,-.6938;-2.5251,-3.3211,-.1432;-2.4338,-3.7336,-1.0108;-3.0756,-2.5143,-.2956;1.5986,1.959,-.477;1.0611,2.7508,-.7017;1.5484,1.872,.4971;-.3258,-1.8016,.507;.5302,-2.2789,.5856;-1.0285,-2.4523,.2856;-.9655,.5763,1.7196;-.7282,-.2801,1.3009;-.1183,.9374,2.0485;3.4209,-.5422,1.73;3.7082,-.186,.8527;4.2258,-.6378,2.2544;2.5745,-1.695,-2.0385;1.7286,-1.1903,-2.0532;2.6989,-2.0476,-2.9279;1.6088,1.4462,2.2834;1.9456,2.1095,2.8979;2.2952,.7426,2.2277;-3.9307,-.9979,-.4499;-3.3867,-.4648,-1.0631;3.5837,-.3307,-1.3006;-3.8422,-.5668,.4264;3.1948,1.0711,-.7948; 0.3282449 0.2328769 0.1944622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.01D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 517 518 518 519 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22733531040 -1147.22733531 1 1.143317591914e+03 -5.606506929332e+03 1.868576359659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13775 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.52D+01 1.08D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.02D+00 1.44D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.31D-02 1.49D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.79D-05 6.13D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.03D-07 2.32D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.23D-10 5.47D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-13 2.10D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 7.63D-16 2.09D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.66D-16 2.13D-09. 2 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.80D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 761 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.107 -1.018 169.967 1.168 1.411 166.331 155.972 -0.948 157.320 1.795 2.228 155.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17698.500S Thu Jul 18 17:44:00 2024 -19.13102 -19.13093 -19.12941 -19.12826 -19.12390 -19.12081 -19.12069 -19.11814 -19.11756 -19.11747 -19.11706 -19.11701 -19.11516 -19.11272 -19.11167 -1.03086 -1.02458 -1.02167 -1.01772 -1.01593 -1.01348 -1.01268 -1.00989 -1.00693 -1.00350 -0.99957 -0.99415 -0.99258 -0.99149 -0.98775 -0.54872 -0.54441 -0.54171 -0.54008 -0.53799 -0.53700 -0.53275 -0.52883 -0.52837 -0.52642 -0.52469 -0.52404 -0.52142 -0.51802 -0.51514 -0.44245 -0.44019 -0.43380 -0.42080 -0.41696 -0.40988 -0.40694 -0.40148 -0.39749 -0.39225 -0.38811 -0.38346 -0.37877 -0.37610 -0.36338 -0.33310 -0.32868 -0.32826 -0.32663 -0.32616 -0.32445 -0.32298 -0.32261 -0.32066 -0.31883 -0.31798 -0.31602 -0.31513 -0.31294 -0.31267 -0.00061 0.02529 0.03354 0.03891 0.05678 0.05905 0.06876 0.07043 0.08377 0.09556 0.09935 0.10634 0.10789 0.11113 0.11900 0.12176 0.12621 0.13096 0.13537 0.13936 0.14325 0.14689 0.15205 0.15524 0.16139 0.16628 0.16713 0.17497 0.17717 0.18132 0.18485 0.18976 0.19513 0.19545 0.19778 0.20282 0.20776 0.20861 0.21579 0.21863 0.22479 0.23200 0.23408 0.23674 0.23927 0.24470 0.24695 0.25006 0.25396 0.25847 0.26483 0.26786 0.27088 0.27215 0.27309 0.27707 0.27785 0.28135 0.28365 0.29000 0.29085 0.29355 0.29605 0.29615 0.30233 0.30520 0.30538 0.31338 0.31933 0.33029 0.33765 0.34448 0.35776 0.37667 0.38038 0.38591 0.40380 0.40858 0.41992 0.43016 0.44363 0.46197 0.46784 0.47294 0.48542 0.48978 0.49836 0.50116 0.51221 0.51902 0.52747 0.53394 0.54608 0.54858 0.55260 0.56275 0.56342 0.57392 0.58034 0.58307 0.58955 0.59406 0.59672 0.60448 0.61417 0.62114 0.62709 0.63306 0.64104 0.64812 0.65200 0.65786 0.67345 0.68007 0.68589 0.70714 0.71431 0.72046 0.72807 0.75842 0.93546 0.94980 0.95838 0.96991 0.97238 0.97324 0.98316 0.99174 0.99505 0.99661 1.00402 1.00884 1.01554 1.02093 1.02567 1.03597 1.04459 1.04630 1.05575 1.06050 1.06366 1.06727 1.07195 1.07569 1.08251 1.08788 1.08888 1.09645 1.09798 1.10527 1.10771 1.11360 1.11967 1.13037 1.13622 1.14245 1.15127 1.15849 1.16942 1.17254 1.17666 1.19586 1.20409 1.20691 1.22970 1.24717 1.25933 1.26397 1.28015 1.28915 1.29350 1.29710 1.30676 1.31401 1.31890 1.32161 1.32812 1.33239 1.33549 1.34880 1.35548 1.36369 1.36655 1.37723 1.38348 1.38540 1.40191 1.40341 1.40962 1.41924 1.42523 1.43808 1.43887 1.44744 1.45660 1.46573 1.47123 1.48001 1.48699 1.49450 1.50019 1.50513 1.51223 1.55238 1.55526 1.56372 1.56804 1.58229 1.58764 1.59895 1.60467 1.60751 1.62059 1.62236 1.63580 1.64435 1.65856 1.66498 1.66747 1.67118 1.67693 1.68274 1.69282 1.70848 1.71542 1.72764 1.74471 1.75302 1.76558 1.77765 1.78317 1.79834 1.80615 1.82238 1.82764 1.84300 1.84641 1.86367 1.87857 1.92738 2.03177 2.03269 2.03533 2.03672 2.04628 2.05313 2.05896 2.18806 2.19504 2.20738 2.25166 2.27112 2.28333 2.29538 2.30216 2.30882 2.32359 2.33802 2.34914 2.36054 2.37804 2.38173 2.40062 2.42578 2.43487 2.44196 2.46289 2.48161 2.50264 2.52353 2.54434 2.56159 2.58136 2.59116 2.59576 2.60534 2.60940 2.68372 2.68770 2.69432 2.70470 2.71350 2.72466 2.73143 2.74720 2.74986 2.75655 2.76530 2.78161 2.78937 2.80741 2.81319 2.82760 2.83685 2.85089 2.85893 2.87523 2.88383 2.92059 2.96263 3.06651 3.07329 3.07474 3.08052 3.08315 3.09189 3.09559 3.09992 3.10387 3.10820 3.11485 3.11687 3.12213 3.12642 3.12764 3.13468 3.14189 3.14655 3.15189 3.15249 3.15789 3.16351 3.16723 3.17088 3.17642 3.18017 3.18802 3.20569 3.21291 3.21802 3.30032 3.30056 3.30575 3.31015 3.31566 3.32116 3.32739 3.33591 3.34091 3.34371 3.35956 3.36841 3.37740 3.38122 3.39904 3.69239 3.69991 3.70723 3.71237 3.72373 3.72923 3.73331 3.73597 3.74608 3.75305 3.75774 3.76199 3.78292 3.79021 3.80008 3.89912 3.91349 3.91689 3.92145 3.92302 3.93077 3.93352 3.93648 3.94959 3.95915 3.96269 3.97209 3.99287 4.00435 4.01288 5.01188 5.01624 5.01977 5.02103 5.03260 5.03580 5.03814 5.04223 5.04763 5.06890 5.07583 5.08965 5.10296 5.15051 5.26329 5.37225 5.38249 5.39654 5.40828 5.42922 5.43297 5.44192 5.45384 5.46446 5.48494 5.49974 5.51478 5.51772 5.54551 5.57004 5.65449 5.66054 5.66526 5.67292 5.67664 5.67885 5.68988 5.70035 5.71300 5.72609 5.74798 5.75302 5.77409 5.80783 5.82028 49.87682 49.87755 49.88928 49.91066 49.91651 49.91971 49.92764 49.93588 49.93758 49.94140 49.95172 49.96446 49.97042 49.97562 50.00054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709656 0.369603 0.311999 -0.798836 0.414943 -0.763995 0.397086 0.440166 0.350106 -0.724382 0.360294 -0.708497 0.387431 -0.728719 0.370279 0.365954 -0.751219 0.319204 0.405309 -0.741625 0.311799 0.416163 -0.874477 0.470218 0.402840 -0.930069 0.443421 0.455265 -0.822738 0.412099 0.423778 -0.751055 0.402846 0.350893 -0.751967 0.379229 0.362903 -0.749809 0.357584 0.392693 -0.775877 0.390195 0.367361 0.391728 0.359538 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.017242 0.056272 -0.016804 0.005515 -0.009067 0.007514 -0.026706 -0.013663 -0.001419 -0.031383 0.013138 0.002684 -0.009836 0.000468 0.006046 -0.00000 3.06662548e+00 3.09689225e-01 -3.53149051e-02 1.70107331e+02 -1.01826219e+00 1.69966634e+02 1.16758666e+00 1.41097526e+00 1.66330665e+02 -7.9732 -5.9086 -0.0009 0.0005 0.0007 5.8013 29.1491 36.0225 39.8384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0538 35.8831 39.7700 42.5533 45.2592 48.4811 52.5420 60.0144 61.5309 65.0825 67.0027 68.9510 75.0577 79.3217 84.2253 91.9769 136.6525 143.5668 152.3515 162.2258 165.7478 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF383/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF383 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1447.4197608363 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489989058 PCM SMD-Coulomb. 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0.3282449 0.2328769 0.1944622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.01D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22733531033 -1147.22733531 1 1.143317639930e+03 -5.606506948188e+03 1.868576330499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT234.500S Thu Jul 18 17:44:17 2024 -19.13103 -19.13093 -19.12941 -19.12826 -19.12390 -19.12081 -19.12069 -19.11814 -19.11756 -19.11747 -19.11707 -19.11701 -19.11516 -19.11272 -19.11167 -1.03086 -1.02458 -1.02167 -1.01772 -1.01593 -1.01348 -1.01268 -1.00989 -1.00693 -1.00350 -0.99957 -0.99415 -0.99258 -0.99149 -0.98775 -0.54872 -0.54441 -0.54171 -0.54008 -0.53799 -0.53700 -0.53275 -0.52883 -0.52837 -0.52642 -0.52469 -0.52404 -0.52142 -0.51802 -0.51514 -0.44245 -0.44019 -0.43380 -0.42080 -0.41696 -0.40988 -0.40694 -0.40148 -0.39749 -0.39225 -0.38811 -0.38346 -0.37877 -0.37610 -0.36338 -0.33310 -0.32868 -0.32826 -0.32663 -0.32616 -0.32445 -0.32298 -0.32261 -0.32066 -0.31883 -0.31798 -0.31602 -0.31513 -0.31294 -0.31267 -0.00061 0.02529 0.03354 0.03891 0.05678 0.05905 0.06876 0.07043 0.08377 0.09556 0.09935 0.10634 0.10789 0.11113 0.11900 0.12176 0.12621 0.13096 0.13537 0.13936 0.14325 0.14689 0.15205 0.15524 0.16139 0.16628 0.16713 0.17497 0.17717 0.18132 0.18485 0.18976 0.19513 0.19545 0.19778 0.20282 0.20776 0.20861 0.21579 0.21863 0.22479 0.23200 0.23408 0.23674 0.23927 0.24470 0.24695 0.25006 0.25396 0.25847 0.26483 0.26786 0.27088 0.27215 0.27309 0.27707 0.27785 0.28135 0.28365 0.29000 0.29085 0.29355 0.29605 0.29615 0.30233 0.30520 0.30538 0.31338 0.31933 0.33029 0.33765 0.34448 0.35776 0.37667 0.38038 0.38591 0.40380 0.40858 0.41992 0.43016 0.44363 0.46197 0.46784 0.47294 0.48542 0.48978 0.49836 0.50116 0.51221 0.51902 0.52747 0.53394 0.54608 0.54858 0.55260 0.56275 0.56342 0.57392 0.58034 0.58307 0.58955 0.59406 0.59672 0.60448 0.61417 0.62114 0.62709 0.63306 0.64104 0.64812 0.65200 0.65786 0.67345 0.68007 0.68589 0.70714 0.71431 0.72046 0.72807 0.75842 0.93546 0.94980 0.95837 0.96991 0.97238 0.97324 0.98315 0.99174 0.99505 0.99661 1.00402 1.00884 1.01554 1.02093 1.02567 1.03597 1.04459 1.04630 1.05575 1.06050 1.06366 1.06727 1.07195 1.07569 1.08251 1.08788 1.08888 1.09645 1.09798 1.10527 1.10771 1.11360 1.11967 1.13037 1.13622 1.14245 1.15127 1.15849 1.16942 1.17254 1.17666 1.19586 1.20409 1.20691 1.22969 1.24717 1.25933 1.26397 1.28015 1.28915 1.29350 1.29710 1.30676 1.31401 1.31890 1.32161 1.32812 1.33239 1.33549 1.34880 1.35548 1.36369 1.36655 1.37723 1.38348 1.38540 1.40191 1.40341 1.40962 1.41924 1.42523 1.43808 1.43887 1.44744 1.45660 1.46573 1.47123 1.48001 1.48699 1.49450 1.50019 1.50513 1.51223 1.55238 1.55526 1.56372 1.56804 1.58229 1.58764 1.59895 1.60467 1.60751 1.62059 1.62236 1.63580 1.64435 1.65856 1.66498 1.66747 1.67118 1.67693 1.68274 1.69282 1.70848 1.71542 1.72764 1.74471 1.75302 1.76558 1.77765 1.78317 1.79834 1.80615 1.82238 1.82764 1.84300 1.84641 1.86367 1.87857 1.92738 2.03177 2.03269 2.03533 2.03672 2.04628 2.05313 2.05896 2.18806 2.19504 2.20738 2.25166 2.27112 2.28333 2.29538 2.30216 2.30882 2.32359 2.33802 2.34914 2.36054 2.37804 2.38173 2.40062 2.42578 2.43487 2.44196 2.46289 2.48161 2.50264 2.52353 2.54434 2.56159 2.58136 2.59116 2.59576 2.60534 2.60940 2.68372 2.68770 2.69432 2.70470 2.71350 2.72466 2.73143 2.74720 2.74986 2.75655 2.76530 2.78161 2.78937 2.80741 2.81319 2.82760 2.83685 2.85089 2.85893 2.87523 2.88383 2.92059 2.96263 3.06651 3.07329 3.07474 3.08052 3.08315 3.09189 3.09559 3.09992 3.10387 3.10820 3.11485 3.11687 3.12213 3.12642 3.12764 3.13468 3.14189 3.14655 3.15189 3.15249 3.15789 3.16351 3.16723 3.17088 3.17642 3.18017 3.18801 3.20569 3.21291 3.21802 3.30032 3.30056 3.30575 3.31015 3.31566 3.32116 3.32739 3.33591 3.34091 3.34371 3.35956 3.36841 3.37739 3.38122 3.39904 3.69239 3.69991 3.70723 3.71237 3.72373 3.72923 3.73331 3.73597 3.74608 3.75305 3.75774 3.76199 3.78292 3.79021 3.80008 3.89912 3.91349 3.91689 3.92145 3.92302 3.93077 3.93352 3.93648 3.94959 3.95915 3.96269 3.97209 3.99287 4.00435 4.01288 5.01188 5.01624 5.01977 5.02103 5.03260 5.03580 5.03814 5.04223 5.04762 5.06890 5.07583 5.08965 5.10296 5.15051 5.26329 5.37225 5.38249 5.39654 5.40828 5.42921 5.43297 5.44192 5.45384 5.46446 5.48494 5.49974 5.51478 5.51772 5.54551 5.57004 5.65449 5.66054 5.66526 5.67292 5.67664 5.67885 5.68988 5.70035 5.71300 5.72609 5.74798 5.75302 5.77409 5.80783 5.82028 49.87681 49.87755 49.88928 49.91066 49.91651 49.91971 49.92764 49.93587 49.93758 49.94140 49.95172 49.96446 49.97042 49.97562 50.00054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709658 0.369603 0.311999 -0.798837 0.414943 -0.763995 0.397086 0.440166 0.350106 -0.724382 0.360294 -0.708497 0.387430 -0.728722 0.370280 0.365955 -0.751221 0.319205 0.405309 -0.741626 0.311799 0.416164 -0.874475 0.470217 0.402839 -0.930067 0.443420 0.455264 -0.822739 0.412099 0.423778 -0.751055 0.402847 0.350893 -0.751967 0.379228 0.362903 -0.749809 0.357584 0.392693 -0.775876 0.390195 0.367361 0.391727 0.359538 -0.00000 7.7946 0.7872 -0.0898 7.8347 -129.8950 -111.5340 -75.3632 6.1600 18.8005 21.8841 -24.2976 -5.9366 30.2342 6.1600 18.8005 21.8841 151.1731 79.1142 -17.4309 22.8600 -20.4046 44.4776 26.4587 -26.0143 -1.0583 45.9781 -4496.8202 -2273.1339 -986.0550 -97.3482 311.1194 130.4370 352.5314 100.7790 109.3859 -1189.3619 -569.4899 -559.2397 14.4270 48.9130 20.7617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF383water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2273353 RMSD=9.052e-09 Dipole=-0.1227396,-3.074145,0.1894925 Quadrupole=-3.8933619,-15.9389508,19.8323127,6.6807822,16.0234982,16.5520244 PG=C01 [X(H30O15)] 0 -0.1541334973 -3.9013006104 0.9799509169 0 -1.8704921493 2.2099021256 0.8582426361 0 0.2889941361 3.66307265 -2.9272703058 0 0.284003884 -0.2015343084 1.6330368348 0 -0.4906672579 -0.6922284629 1.2725946352 0 -0.5314925406 2.3654835735 2.1016857098 0 -0.236373441 1.4248492051 2.0576273683 0 0.8075508954 0.0567579824 0.837421294 0 -0.7044668846 2.5588582594 3.0308590817 0 -2.457337638 1.9773398982 0.1111757502 0 -1.8538058249 1.5495472529 -0.5343906994 0 -0.4145273812 3.5442796057 -2.2772702949 0 -0.5575062129 2.5765390816 -2.2332670494 0 2.9308345853 -2.0986445121 -0.535965626 0 2.2265794985 -2.5968377654 -0.997778711 0 2.7320199673 -2.239364582 0.4103022279 0 -3.9578316881 -0.018447232 1.207284214 0 -4.7326907704 -0.1708382161 0.65280714 0 -3.4791202141 0.7370215153 0.7858154392 0 3.1694368986 2.7196370121 -0.097795865 0 3.6171336368 2.6949851426 0.7567301734 0 2.3368520596 3.228685095 0.0595987514 0 -1.8372527063 -1.6850569546 0.6284970246 0 -2.6515482861 -1.1845628055 0.8579883504 0 -1.7879043091 -1.6772601544 -0.349535927 0 1.7633513359 0.4061050736 -0.5866257721 0 2.2883834392 -0.4232810785 -0.6435635515 0 2.3779149442 1.1556033957 -0.4230965924 0 -0.6901134354 0.8457831542 -1.7360152893 0 0.193305766 0.6795886271 -1.3397689366 0 -1.0109072267 -0.0361857942 -2.0111698559 0 0.6897879934 -3.4629262728 -1.5854041402 0 0.3828122786 -3.727557742 -0.6827204254 0 0.8151847162 -4.2854296668 -2.0751109442 0 1.9218661853 -2.3681950939 2.0930035644 0 1.3679447073 -1.5536056414 2.0876538376 0 2.3125967623 -2.4283971886 2.9731246828 0 -1.4225847702 -1.7994561099 -2.1460813958 0 -2.0857046833 -2.2040346432 -2.7184241674 0 -0.6773316666 -2.4399977678 -2.0854629485 0 0.7780134061 4.0000187258 0.2317702057 0 0.3006742208 3.4562447307 0.8894975188 0 0.5956844683 -3.4902770681 1.4553682949 0 0.3223281819 3.8439332174 -0.6224133321 0 -0.8440157515 -3.2091484417 0.9859500429 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1541,-3.9013,.98;-1.8705,2.2099,.8582;.289,3.6631,-2.9273;.284,-.2015,1.633;-.4907,-.6922,1.2726;-.5315,2.3655,2.1017;-.2364,1.4248,2.0576;.8076,.0568,.8374;-.7045,2.5589,3.0309;-2.4573,1.9773,.1112;-1.8538,1.5495,-.5344;-.4145,3.5443,-2.2773;-.5575,2.5765,-2.2333;2.9308,-2.0986,-.536;2.2266,-2.5968,-.9978;2.732,-2.2394,.4103;-3.9578,-.0184,1.2073;-4.7327,-.1708,.6528;-3.4791,.737,.7858;3.1694,2.7196,-.0978;3.6171,2.695,.7567;2.3369,3.2287,.0596;-1.8373,-1.6851,.6285;-2.6515,-1.1846,.858;-1.7879,-1.6773,-.3495;1.7634,.4061,-.5866;2.2884,-.4233,-.6436;2.3779,1.1556,-.4231;-.6901,.8458,-1.736;.1933,.6796,-1.3398;-1.0109,-.0362,-2.0112;.6898,-3.4629,-1.5854;.3828,-3.7276,-.6827;.8152,-4.2854,-2.0751;1.9219,-2.3682,2.093;1.3679,-1.5536,2.0877;2.3126,-2.4284,2.9731;-1.4226,-1.7995,-2.1461;-2.0857,-2.204,-2.7184;-.6773,-2.44,-2.0855;.778,4,.2318;.3007,3.4562,.8895;.5957,-3.4903,1.4554;.3223,3.8439,-.6224;-.844,-3.2091,.9859; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF383/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF383 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1447.4197608363 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489989058 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.348819 0.000000 8.525402 4.594039 0.000000 3.782427 3.325235 5.977593 0.000000 3.239913 3.240057 6.100441 0.985299 0.000000 6.377560 1.833924 5.258073 2.733907 3.168385 0.000000 5.434705 2.173747 5.489523 1.759600 2.272215 0.986828 0.000000 4.075706 3.436332 5.239018 0.986823 1.560682 2.953238 2.109586 0.000000 6.800202 2.490311 6.140485 3.248192 3.702265 0.964716 1.565972 3.654842 0.000000 6.373220 0.978050 4.429017 3.818181 3.513301 2.796724 3.004430 3.856885 3.454746 0.000000 5.907102 1.541355 3.845056 3.512016 3.185734 3.059929 3.057809 3.345610 3.879522 0.981842 0.000000 8.131049 3.705649 0.965171 5.459814 5.527688 4.536353 4.828567 4.832969 5.406603 3.511844 3.014649 0.000000 7.242229 3.378726 1.542322 4.834681 4.793785 4.340165 4.454356 4.200215 5.266207 3.076493 2.370925 0.979235 0.000000 3.881314 6.600010 6.774588 3.912712 4.117714 6.234850 5.401198 3.322692 6.901448 6.787108 6.016817 6.787207 6.075088 0.000000 3.358695 6.582975 6.831080 4.053674 4.020642 6.468251 5.619218 3.524652 7.169530 6.640178 5.835819 6.806311 6.003448 0.978490 0.000000 3.378818 6.417144 7.207394 3.411835 3.677348 5.892022 4.995148 3.026250 6.457531 6.693243 6.023130 7.111564 6.403309 0.977114 1.538164 0.000000 5.440253 3.073167 6.977368 4.267078 3.532630 4.268827 4.081108 4.780306 4.533466 2.726922 3.149439 6.114748 5.489404 7.404044 7.053888 7.093784 0.000000 5.914944 3.728580 7.261759 5.111655 4.318651 5.116859 4.973591 5.547987 5.415991 3.175731 3.557688 6.405778 5.771453 7.991198 7.552572 7.749808 0.964922 0.000000 5.710276 2.182271 6.045450 3.969858 3.348218 3.615510 3.550496 4.340619 4.007245 1.742862 2.246061 5.162840 4.586340 7.132715 6.844767 6.897691 0.988703 1.553493 0.000000 7.486286 5.155068 4.146438 4.455867 5.187982 4.319725 4.233423 3.680226 4.982114 5.679372 5.176166 4.274920 4.297769 4.844044 5.473925 5.004118 7.745857 8.447596 6.993915 0.000000 7.601531 5.509959 5.058218 4.501943 5.349146 4.373623 4.260880 3.854933 4.885327 6.150687 5.736741 5.116713 5.136315 5.012081 5.745897 5.025062 8.058897 8.828551 7.361473 0.965015 0.000000 7.608466 4.401988 3.647438 4.296079 4.983953 3.625277 3.723900 3.606230 4.304263 4.955076 4.553454 3.623623 3.749645 5.393325 5.921733 5.493516 7.175242 7.866835 6.368776 0.988484 1.552401 0.000000 2.805022 3.901871 6.765124 2.776629 1.792725 4.503573 3.778458 3.173729 5.006532 3.750370 3.437331 6.149276 5.290430 4.925615 4.471113 4.607941 2.758521 3.267570 2.930348 6.707889 6.996538 6.472376 0.000000 3.692238 3.483165 6.817224 3.191318 2.254706 4.317899 3.752497 3.675142 4.746124 3.254701 3.170248 6.098857 5.299694 5.825946 5.406896 5.504165 1.785556 2.323982 2.093459 7.073908 7.372755 6.708079 0.982974 0.000000 3.063184 4.071312 6.283102 3.225084 2.298786 4.891915 4.221939 3.339472 5.526808 3.743861 3.232770 5.732957 4.812186 4.741183 4.169163 4.617687 3.143872 3.456265 3.158796 6.631087 7.039516 6.422562 0.979308 1.564208 0.000000 4.968365 4.306524 4.273194 2.735799 3.121480 4.041348 3.468258 1.750288 4.879618 4.557403 3.793944 4.177269 3.578909 2.763938 3.066153 2.988427 6.010848 6.638345 5.429236 2.751084 3.237296 2.951858 4.337491 4.910038 4.124080 0.000000 4.549539 5.146389 5.090301 3.041319 3.386313 4.823412 4.133572 2.148632 5.599258 5.371637 4.589303 5.071120 4.430030 1.797544 2.203097 2.146068 6.527230 7.144214 6.054215 3.309388 3.667422 3.719361 4.497898 5.218921 4.274931 0.983251 0.000000 5.826842 4.560958 4.113621 3.233260 3.810330 4.037696 3.613999 2.293994 4.837356 4.933596 4.251475 4.116001 3.729943 3.302815 3.799207 3.513652 6.646670 7.312847 5.995126 1.782843 2.301597 2.128931 5.190649 5.693247 5.038311 0.982944 1.596715 0.000000 5.495321 3.159793 3.211676 3.660094 3.384818 4.130690 3.864314 3.080282 5.065365 2.795642 1.814763 2.766006 1.805647 4.818821 4.572060 5.082894 4.481951 4.804417 3.761651 4.592518 5.309021 4.250291 3.648561 3.833847 3.081107 2.744796 3.416931 3.351499 0.000000 5.146490 3.381180 3.380901 3.101964 3.028885 3.900152 3.504617 2.346353 4.841491 3.288664 2.365614 3.074870 2.227213 3.982304 3.871192 4.245952 4.920028 5.381359 4.243598 3.815973 4.492185 3.612605 3.686297 4.049493 3.234268 1.762686 2.467868 2.416484 0.982375 0.000000 4.961852 3.743972 4.026599 3.870966 3.388827 4.786798 4.391997 3.380814 5.678927 3.263556 2.325060 3.639534 2.661058 4.686928 4.250320 4.972628 4.363843 4.578928 3.809600 5.360115 6.044777 5.114192 3.220165 3.498934 2.461275 3.149835 3.592424 3.927652 0.978002 1.553461 0.000000 2.735950 6.686361 7.262307 4.599967 4.151915 7.004036 6.166020 4.274591 7.714643 6.509937 5.718338 7.127351 6.200856 2.825752 1.859339 3.106551 6.423699 6.726865 6.375111 6.825374 7.209356 7.084950 3.801067 4.725001 3.294683 4.137572 3.561182 5.052875 4.526786 4.179385 3.849181 0.000000 1.755840 6.534935 7.724521 4.219637 3.714761 6.761215 5.868577 4.100278 7.381861 6.422039 5.733437 7.487186 6.559728 3.027757 2.185696 2.988008 6.014217 6.371990 6.083057 7.047960 7.333615 7.263513 3.289345 4.248288 3.004454 4.359162 3.814575 5.281392 4.814151 4.459884 4.163347 0.989496 0.000000 3.228085 7.616217 8.011351 5.541725 5.081681 7.968301 7.126892 5.228527 8.673209 7.396725 6.598809 7.928266 6.999708 3.409835 2.450311 3.746721 7.194647 7.426326 7.200762 7.650048 8.037191 7.958290 4.594220 5.498789 4.068935 5.012495 4.374452 5.897128 5.358195 5.057556 4.625448 0.965427 1.561063 0.000000 2.810529 6.071704 8.015336 2.754738 3.049959 5.331675 4.364222 2.949336 5.661542 6.479872 6.042152 7.714622 7.022414 2.828808 3.114171 1.872012 6.393486 7.154416 6.365671 5.678210 5.504121 5.969256 4.091752 4.882865 4.495085 3.860347 3.377251 4.353837 5.640344 4.905184 5.557308 4.030774 3.452709 4.719503 0.000000 3.009219 5.114970 7.316237 1.791564 2.204706 4.355149 3.383184 2.114331 4.700732 5.568377 5.185012 6.943933 6.279794 3.102108 3.368305 2.268144 5.612099 6.417833 5.516865 5.126614 4.988059 5.284136 3.524161 4.219549 3.989307 3.338950 3.095867 3.829324 4.961161 4.256073 4.976129 4.194849 3.656710 5.009692 0.985096 0.000000 3.496705 6.594299 8.718694 3.296960 3.710037 5.641768 4.709872 3.605882 5.829127 7.096023 6.744303 8.406945 7.771319 3.578361 3.975405 2.603787 6.945813 7.753485 6.953286 6.055327 5.732649 6.363317 4.824011 5.537478 5.330890 4.583437 4.135397 4.937980 6.473988 5.722938 6.450701 4.948125 4.333254 5.583502 0.964836 1.562590 0.000000 3.974770 5.030063 5.777454 4.443820 3.712381 6.015338 5.429034 4.161769 6.805241 4.519968 3.741567 5.439568 4.461535 4.651263 3.907789 4.897893 4.565581 4.630656 4.388516 6.760498 7.350175 6.654367 2.807725 3.303465 1.837380 4.176912 4.233521 5.113204 2.775240 3.067068 1.815710 2.746563 3.019679 3.345551 5.429425 5.076614 6.368157 0.000000 4.504404 5.685218 6.332911 5.344225 4.556088 6.821256 6.276901 5.111374 7.592577 5.062474 4.348926 6.002547 5.042286 5.471736 4.659475 5.744619 4.867529 4.744009 4.782375 7.663338 8.282479 7.535971 3.396019 3.761679 2.444956 5.115919 5.158370 6.039834 3.494881 3.925540 2.520906 3.251446 3.543838 3.627839 6.263977 5.953918 7.196466 0.964877 0.000000 3.435972 5.631217 6.236176 4.445461 3.790263 6.375432 5.683017 4.120912 7.153045 5.244665 4.439188 5.993115 5.020144 3.941615 3.104892 4.229985 5.240970 5.393806 5.117393 6.735746 7.272451 6.769088 3.046462 3.759994 2.197404 4.037790 3.865448 5.002633 3.304336 3.323536 2.427984 1.779173 2.179312 2.373464 4.921440 4.731147 5.876148 0.984566 1.561996 0.000000 7.991215 3.257540 3.214375 4.456528 4.970920 2.807685 3.315755 3.989610 3.479884 3.817495 3.676722 2.815162 3.144251 6.512891 6.865031 6.540636 6.287124 6.923957 5.392337 2.732562 3.168485 1.747735 6.270334 6.247714 6.257263 3.815348 4.755314 3.328548 3.997096 3.719795 4.951966 7.681501 7.791528 8.600682 6.732513 5.885156 7.155033 6.643096 7.442769 6.997243 0.000000 7.372144 2.503659 3.822385 3.732623 4.240615 1.830754 2.404062 3.437462 2.530028 3.224837 3.210099 3.247719 3.355892 6.309238 6.626517 6.211363 5.505392 6.208584 4.657443 3.122041 3.405297 2.210551 5.574212 5.500337 5.678929 3.690761 4.620821 3.366123 3.832687 3.562440 4.725589 7.358769 7.354294 8.305850 6.164478 5.260537 6.558837 6.309259 7.123950 6.676268 0.977828 0.000000 0.978360 6.239441 8.394760 3.308253 3.007099 5.998182 5.021305 3.606689 6.384716 6.404891 5.946341 8.027335 7.193201 3.369715 3.078308 2.687168 5.731462 6.328852 5.909517 6.899243 6.919156 7.079851 3.140337 4.027121 3.496599 4.551371 4.083774 5.318757 5.535307 5.036118 5.150609 3.042351 2.161722 3.625566 1.850515 2.178731 2.525661 4.461247 5.124921 3.906551 7.591770 6.975773 0.000000 7.923587 3.109801 2.312182 4.631882 4.982849 3.214893 3.653318 4.087695 4.006510 3.427662 3.163466 1.836110 2.230526 6.490455 6.726857 6.624170 6.048599 6.580106 5.107545 3.105687 3.752048 2.214041 6.066160 6.026716 5.917019 3.727800 4.698397 3.390027 3.354706 3.247202 4.331453 7.379199 7.571973 8.272834 6.965813 6.129535 7.498746 6.100338 6.838845 6.528983 0.980633 1.560976 7.627748 0.000000 0.977266 5.516890 7.989019 3.276720 2.557715 5.693774 4.794961 3.662769 6.121358 5.501609 5.096695 7.512780 6.627188 4.218879 3.706570 3.749651 4.463789 4.946120 4.749325 7.241050 7.403593 7.240286 1.853954 2.717075 2.240788 4.726671 4.497588 5.605114 4.886231 4.648363 4.367868 3.004799 2.135021 3.644369 3.095622 2.974448 3.810858 3.483044 4.034158 3.170639 7.427776 6.763659 1.540170 7.327561 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9262,.4232,-.7795;-2.2764,1.7729,-.8946;-3.7709,-.6109,2.7371;.2939,-.2056,-1.6269;.7198,.5822,-1.2158;-2.293,.4755,-2.1907;-1.3394,.2345,-2.1114;.031,-.7733,-.8637;-2.4531,.6722,-3.1215;-2.1146,2.3434,-.1168;-1.6816,1.7418,.527;-3.6647,.1227,2.1189;-2.7064,.3236,2.1271;2.2444,-2.8176,.537;2.6773,-2.1035,1.047;2.4167,-2.5749,-.3937;-.1642,3.9989,-1.0609;-.0847,4.7597,-.4726;-.9082,3.4611,-.6938;-2.5251,-3.3211,-.1432;-2.4338,-3.7336,-1.0108;-3.0756,-2.5143,-.2956;1.5986,1.959,-.477;1.0611,2.7508,-.7017;1.5484,1.872,.4971;-.3258,-1.8016,.507;.5302,-2.2789,.5856;-1.0285,-2.4523,.2856;-.9655,.5763,1.7196;-.7282,-.2801,1.3009;-.1183,.9374,2.0485;3.4209,-.5422,1.73;3.7082,-.186,.8527;4.2258,-.6378,2.2544;2.5745,-1.695,-2.0385;1.7286,-1.1903,-2.0532;2.6989,-2.0476,-2.9279;1.6088,1.4462,2.2834;1.9456,2.1095,2.8979;2.2952,.7426,2.2277;-3.9307,-.9979,-.4499;-3.3867,-.4648,-1.0631;3.5837,-.3307,-1.3006;-3.8422,-.5668,.4264;3.1948,1.0711,-.7948; 0.3282449 0.2328769 0.1944622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.01D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22733531033 -1147.22733531 1 1.143317639930e+03 -5.606506948188e+03 1.868576330499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT17256.900S Thu Jul 18 18:03:32 2024 -19.13103 -19.13093 -19.12941 -19.12826 -19.12390 -19.12081 -19.12069 -19.11814 -19.11756 -19.11747 -19.11707 -19.11701 -19.11516 -19.11272 -19.11167 -1.03086 -1.02458 -1.02167 -1.01772 -1.01593 -1.01348 -1.01268 -1.00989 -1.00693 -1.00350 -0.99957 -0.99415 -0.99258 -0.99149 -0.98775 -0.54872 -0.54441 -0.54171 -0.54008 -0.53799 -0.53700 -0.53275 -0.52883 -0.52837 -0.52642 -0.52469 -0.52404 -0.52142 -0.51802 -0.51514 -0.44245 -0.44019 -0.43380 -0.42080 -0.41696 -0.40988 -0.40694 -0.40148 -0.39749 -0.39225 -0.38811 -0.38346 -0.37877 -0.37610 -0.36338 -0.33310 -0.32868 -0.32826 -0.32663 -0.32616 -0.32445 -0.32298 -0.32261 -0.32066 -0.31883 -0.31798 -0.31602 -0.31513 -0.31294 -0.31267 -0.00061 0.02529 0.03354 0.03891 0.05678 0.05905 0.06876 0.07043 0.08377 0.09556 0.09935 0.10634 0.10789 0.11113 0.11900 0.12176 0.12621 0.13096 0.13537 0.13936 0.14325 0.14689 0.15205 0.15524 0.16139 0.16628 0.16713 0.17497 0.17717 0.18132 0.18485 0.18976 0.19513 0.19545 0.19778 0.20282 0.20776 0.20861 0.21579 0.21863 0.22479 0.23200 0.23408 0.23674 0.23927 0.24470 0.24695 0.25006 0.25396 0.25847 0.26483 0.26786 0.27088 0.27215 0.27309 0.27707 0.27785 0.28135 0.28365 0.29000 0.29085 0.29355 0.29605 0.29615 0.30233 0.30520 0.30538 0.31338 0.31933 0.33029 0.33765 0.34448 0.35776 0.37667 0.38038 0.38591 0.40380 0.40858 0.41992 0.43016 0.44363 0.46197 0.46784 0.47294 0.48542 0.48978 0.49836 0.50116 0.51221 0.51902 0.52747 0.53394 0.54608 0.54858 0.55260 0.56275 0.56342 0.57392 0.58034 0.58307 0.58955 0.59406 0.59672 0.60448 0.61417 0.62114 0.62709 0.63306 0.64104 0.64812 0.65200 0.65786 0.67345 0.68007 0.68589 0.70714 0.71431 0.72046 0.72807 0.75842 0.93546 0.94980 0.95837 0.96991 0.97238 0.97324 0.98315 0.99174 0.99505 0.99661 1.00402 1.00884 1.01554 1.02093 1.02567 1.03597 1.04459 1.04630 1.05575 1.06050 1.06366 1.06727 1.07195 1.07569 1.08251 1.08788 1.08888 1.09645 1.09798 1.10527 1.10771 1.11360 1.11967 1.13037 1.13622 1.14245 1.15127 1.15849 1.16942 1.17254 1.17666 1.19586 1.20409 1.20691 1.22969 1.24717 1.25933 1.26397 1.28015 1.28915 1.29350 1.29710 1.30676 1.31401 1.31890 1.32161 1.32812 1.33239 1.33549 1.34880 1.35548 1.36369 1.36655 1.37723 1.38348 1.38540 1.40191 1.40341 1.40962 1.41924 1.42523 1.43808 1.43887 1.44744 1.45660 1.46573 1.47123 1.48001 1.48699 1.49450 1.50019 1.50513 1.51223 1.55238 1.55526 1.56372 1.56804 1.58229 1.58764 1.59895 1.60467 1.60751 1.62059 1.62236 1.63580 1.64435 1.65856 1.66498 1.66747 1.67118 1.67693 1.68274 1.69282 1.70848 1.71542 1.72764 1.74471 1.75302 1.76558 1.77765 1.78317 1.79834 1.80615 1.82238 1.82764 1.84300 1.84641 1.86367 1.87857 1.92738 2.03177 2.03269 2.03533 2.03672 2.04628 2.05313 2.05896 2.18806 2.19504 2.20738 2.25166 2.27112 2.28333 2.29538 2.30216 2.30882 2.32359 2.33802 2.34914 2.36054 2.37804 2.38173 2.40062 2.42578 2.43487 2.44196 2.46289 2.48161 2.50264 2.52353 2.54434 2.56159 2.58136 2.59116 2.59576 2.60534 2.60940 2.68372 2.68770 2.69432 2.70470 2.71350 2.72466 2.73143 2.74720 2.74986 2.75655 2.76530 2.78161 2.78937 2.80741 2.81319 2.82760 2.83685 2.85089 2.85893 2.87523 2.88383 2.92059 2.96263 3.06651 3.07329 3.07474 3.08052 3.08315 3.09189 3.09559 3.09992 3.10387 3.10820 3.11485 3.11687 3.12213 3.12642 3.12764 3.13468 3.14189 3.14655 3.15189 3.15249 3.15789 3.16351 3.16723 3.17088 3.17642 3.18017 3.18801 3.20569 3.21291 3.21802 3.30032 3.30056 3.30575 3.31015 3.31566 3.32116 3.32739 3.33591 3.34091 3.34371 3.35956 3.36841 3.37739 3.38122 3.39904 3.69239 3.69991 3.70723 3.71237 3.72373 3.72923 3.73331 3.73597 3.74608 3.75305 3.75774 3.76199 3.78292 3.79021 3.80008 3.89912 3.91349 3.91689 3.92145 3.92302 3.93077 3.93352 3.93648 3.94959 3.95915 3.96269 3.97209 3.99287 4.00435 4.01288 5.01188 5.01624 5.01977 5.02103 5.03260 5.03580 5.03814 5.04223 5.04762 5.06890 5.07583 5.08965 5.10296 5.15051 5.26329 5.37225 5.38249 5.39654 5.40828 5.42921 5.43297 5.44192 5.45384 5.46446 5.48494 5.49974 5.51478 5.51772 5.54551 5.57004 5.65449 5.66054 5.66526 5.67292 5.67664 5.67885 5.68988 5.70035 5.71300 5.72609 5.74798 5.75302 5.77409 5.80783 5.82028 49.87681 49.87755 49.88928 49.91066 49.91651 49.91971 49.92764 49.93587 49.93758 49.94140 49.95172 49.96446 49.97042 49.97562 50.00054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.709658 0.369603 0.311999 -0.798837 0.414943 -0.763995 0.397086 0.440166 0.350106 -0.724382 0.360294 -0.708497 0.387430 -0.728722 0.370280 0.365955 -0.751221 0.319205 0.405309 -0.741626 0.311799 0.416164 -0.874475 0.470217 0.402839 -0.930067 0.443420 0.455264 -0.822739 0.412099 0.423778 -0.751055 0.402847 0.350893 -0.751967 0.379228 0.362903 -0.749809 0.357584 0.392693 -0.775876 0.390195 0.367361 0.391727 0.359538 -0.00000 7.7946 0.7872 -0.0898 7.8347 -129.8950 -111.5340 -75.3632 6.1600 18.8005 21.8841 -24.2976 -5.9366 30.2342 6.1600 18.8005 21.8841 151.1731 79.1142 -17.4309 22.8600 -20.4046 44.4776 26.4587 -26.0143 -1.0583 45.9781 -4496.8202 -2273.1339 -986.0550 -97.3482 311.1194 130.4370 352.5314 100.7790 109.3859 -1189.3619 -569.4899 -559.2397 14.4270 48.9130 20.7617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF383 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2273353 RMSD=9.052e-09 Dipole=-0.1227396,-3.074145,0.1894925 Quadrupole=-3.8933619,-15.9389508,19.8323127,6.6807822,16.0234982,16.5520244 PG=C01 [X(H30O15)] 0 -0.1541334973 -3.9013006104 0.9799509169 0 -1.8704921493 2.2099021256 0.8582426361 0 0.2889941361 3.66307265 -2.9272703058 0 0.284003884 -0.2015343084 1.6330368348 0 -0.4906672579 -0.6922284629 1.2725946352 0 -0.5314925406 2.3654835735 2.1016857098 0 -0.236373441 1.4248492051 2.0576273683 0 0.8075508954 0.0567579824 0.837421294 0 -0.7044668846 2.5588582594 3.0308590817 0 -2.457337638 1.9773398982 0.1111757502 0 -1.8538058249 1.5495472529 -0.5343906994 0 -0.4145273812 3.5442796057 -2.2772702949 0 -0.5575062129 2.5765390816 -2.2332670494 0 2.9308345853 -2.0986445121 -0.535965626 0 2.2265794985 -2.5968377654 -0.997778711 0 2.7320199673 -2.239364582 0.4103022279 0 -3.9578316881 -0.018447232 1.207284214 0 -4.7326907704 -0.1708382161 0.65280714 0 -3.4791202141 0.7370215153 0.7858154392 0 3.1694368986 2.7196370121 -0.097795865 0 3.6171336368 2.6949851426 0.7567301734 0 2.3368520596 3.228685095 0.0595987514 0 -1.8372527063 -1.6850569546 0.6284970246 0 -2.6515482861 -1.1845628055 0.8579883504 0 -1.7879043091 -1.6772601544 -0.349535927 0 1.7633513359 0.4061050736 -0.5866257721 0 2.2883834392 -0.4232810785 -0.6435635515 0 2.3779149442 1.1556033957 -0.4230965924 0 -0.6901134354 0.8457831542 -1.7360152893 0 0.193305766 0.6795886271 -1.3397689366 0 -1.0109072267 -0.0361857942 -2.0111698559 0 0.6897879934 -3.4629262728 -1.5854041402 0 0.3828122786 -3.727557742 -0.6827204254 0 0.8151847162 -4.2854296668 -2.0751109442 0 1.9218661853 -2.3681950939 2.0930035644 0 1.3679447073 -1.5536056414 2.0876538376 0 2.3125967623 -2.4283971886 2.9731246828 0 -1.4225847702 -1.7994561099 -2.1460813958 0 -2.0857046833 -2.2040346432 -2.7184241674 0 -0.6773316666 -2.4399977678 -2.0854629485 0 0.7780134061 4.0000187258 0.2317702057 0 0.3006742208 3.4562447307 0.8894975188 0 0.5956844683 -3.4902770681 1.4553682949 0 0.3223281819 3.8439332174 -0.6224133321 0 -0.8440157515 -3.2091484417 0.9859500429 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1541,-3.9013,.98;-1.8705,2.2099,.8582;.289,3.6631,-2.9273;.284,-.2015,1.633;-.4907,-.6922,1.2726;-.5315,2.3655,2.1017;-.2364,1.4248,2.0576;.8076,.0568,.8374;-.7045,2.5589,3.0309;-2.4573,1.9773,.1112;-1.8538,1.5495,-.5344;-.4145,3.5443,-2.2773;-.5575,2.5765,-2.2333;2.9308,-2.0986,-.536;2.2266,-2.5968,-.9978;2.732,-2.2394,.4103;-3.9578,-.0184,1.2073;-4.7327,-.1708,.6528;-3.4791,.737,.7858;3.1694,2.7196,-.0978;3.6171,2.695,.7567;2.3369,3.2287,.0596;-1.8373,-1.6851,.6285;-2.6515,-1.1846,.858;-1.7879,-1.6773,-.3495;1.7634,.4061,-.5866;2.2884,-.4233,-.6436;2.3779,1.1556,-.4231;-.6901,.8458,-1.736;.1933,.6796,-1.3398;-1.0109,-.0362,-2.0112;.6898,-3.4629,-1.5854;.3828,-3.7276,-.6827;.8152,-4.2854,-2.0751;1.9219,-2.3682,2.093;1.3679,-1.5536,2.0877;2.3126,-2.4284,2.9731;-1.4226,-1.7995,-2.1461;-2.0857,-2.204,-2.7184;-.6773,-2.44,-2.0855;.778,4,.2318;.3007,3.4562,.8895;.5957,-3.4903,1.4554;.3223,3.8439,-.6224;-.844,-3.2091,.9859; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF383/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF383 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1447.4197608363 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489989058 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.348819 0.000000 8.525402 4.594039 0.000000 3.782427 3.325235 5.977593 0.000000 3.239913 3.240057 6.100441 0.985299 0.000000 6.377560 1.833924 5.258073 2.733907 3.168385 0.000000 5.434705 2.173747 5.489523 1.759600 2.272215 0.986828 0.000000 4.075706 3.436332 5.239018 0.986823 1.560682 2.953238 2.109586 0.000000 6.800202 2.490311 6.140485 3.248192 3.702265 0.964716 1.565972 3.654842 0.000000 6.373220 0.978050 4.429017 3.818181 3.513301 2.796724 3.004430 3.856885 3.454746 0.000000 5.907102 1.541355 3.845056 3.512016 3.185734 3.059929 3.057809 3.345610 3.879522 0.981842 0.000000 8.131049 3.705649 0.965171 5.459814 5.527688 4.536353 4.828567 4.832969 5.406603 3.511844 3.014649 0.000000 7.242229 3.378726 1.542322 4.834681 4.793785 4.340165 4.454356 4.200215 5.266207 3.076493 2.370925 0.979235 0.000000 3.881314 6.600010 6.774588 3.912712 4.117714 6.234850 5.401198 3.322692 6.901448 6.787108 6.016817 6.787207 6.075088 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9262,.4232,-.7795;-2.2764,1.7729,-.8946;-3.7709,-.6109,2.7371;.2939,-.2056,-1.6269;.7198,.5822,-1.2158;-2.293,.4755,-2.1907;-1.3394,.2345,-2.1114;.031,-.7733,-.8637;-2.4531,.6722,-3.1215;-2.1146,2.3434,-.1168;-1.6816,1.7418,.527;-3.6647,.1227,2.1189;-2.7064,.3236,2.1271;2.2444,-2.8176,.537;2.6773,-2.1035,1.047;2.4167,-2.5749,-.3937;-.1642,3.9989,-1.0609;-.0847,4.7597,-.4726;-.9082,3.4611,-.6938;-2.5251,-3.3211,-.1432;-2.4338,-3.7336,-1.0108;-3.0756,-2.5143,-.2956;1.5986,1.959,-.477;1.0611,2.7508,-.7017;1.5484,1.872,.4971;-.3258,-1.8016,.507;.5302,-2.2789,.5856;-1.0285,-2.4523,.2856;-.9655,.5763,1.7196;-.7282,-.2801,1.3009;-.1183,.9374,2.0485;3.4209,-.5422,1.73;3.7082,-.186,.8527;4.2258,-.6378,2.2544;2.5745,-1.695,-2.0385;1.7286,-1.1903,-2.0532;2.6989,-2.0476,-2.9279;1.6088,1.4462,2.2834;1.9456,2.1095,2.8979;2.2952,.7426,2.2277;-3.9307,-.9979,-.4499;-3.3867,-.4648,-1.0631;3.5837,-.3307,-1.3006;-3.8422,-.5668,.4264;3.1948,1.0711,-.7948; 0.3282449 0.2328769 0.1944622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.69D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 916 910 916 916 916 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23918390464 -1147.26713295696 -0.027949052320 -1147.26724342855 -0.000110471589 -1147.26726314172 -0.000019713175 -1147.26727377293 -0.000010631202 -1147.26727385584 -0.000000082915 -1147.26727388147 -0.000000025625 -1147.26727388179 -0.000000000327 -1147.26727388198 -0.000000000186 -1147.26727388 9 1.143214784353e+03 -5.606842625185e+03 1.868974924501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.60278 1.60424 1.61883 1.63255 1.64509 1.64746 1.65435 1.67074 1.68128 1.68987 1.69771 1.70802 1.71170 1.72799 1.73648 1.74823 1.75478 1.76827 1.77290 1.79784 1.80477 1.82887 1.85208 1.86863 1.88053 1.89539 1.90637 1.90791 1.92459 1.95281 1.97286 1.97616 2.02586 2.02927 2.04332 2.06538 2.08705 2.10453 2.11831 2.13395 2.14746 2.16413 2.18707 2.19519 2.21566 2.22800 2.23567 2.23985 2.25469 2.27541 2.29444 2.31000 2.32162 2.32845 2.33992 2.34527 2.36300 2.37865 2.39281 2.41002 2.47808 2.69523 2.71402 2.72910 2.73090 2.73859 2.75245 2.75712 2.76600 2.77367 2.78577 2.79426 2.80907 2.81485 2.82998 2.83019 2.85121 2.85839 2.87681 2.88801 2.89695 2.90914 2.94497 2.96297 2.98000 3.00592 3.02520 3.04489 3.05371 3.07537 3.10422 3.11938 3.12753 3.15004 3.16270 3.16656 3.17147 3.18353 3.19401 3.20559 3.21929 3.23279 3.23650 3.25193 3.26010 3.26325 3.26889 3.27360 3.27983 3.28987 3.30322 3.31182 3.31715 3.32295 3.33365 3.35051 3.35571 3.35741 3.36288 3.37054 3.37966 3.38051 3.38628 3.39632 3.40193 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4.92385 4.93305 4.94267 4.96193 4.96840 4.97458 5.02275 5.03088 5.03688 5.04160 5.04746 5.05136 5.06270 5.07797 5.12343 5.14446 5.15915 5.16373 5.17037 5.17466 5.18664 5.18851 5.20259 5.21011 5.21227 5.21922 5.22510 5.23019 5.24775 5.25296 5.26308 5.26500 5.26982 5.27761 5.28076 5.28431 5.28848 5.29825 5.30063 5.31608 5.32688 5.32951 5.34006 5.34521 5.34904 5.35197 5.35601 5.35911 5.37035 5.37342 5.37436 5.38173 5.38926 5.38996 5.39665 5.40165 5.40942 5.41232 5.42191 5.42627 5.43587 5.43856 5.44306 5.44675 5.45144 5.45752 5.46231 5.47027 5.47637 5.48424 5.48598 5.49088 5.51454 5.52802 5.54024 5.54541 5.55342 5.55829 5.56625 5.57362 5.58265 5.58345 5.58997 5.59203 5.59403 5.59649 5.59805 5.60500 5.60745 5.60968 5.61842 5.62216 5.63439 5.64101 5.65071 5.66844 5.67696 5.68019 5.68751 5.69475 5.71859 5.72264 5.73071 5.73564 5.74449 5.75044 5.75699 5.76863 5.78438 5.78753 5.79135 5.81022 5.84008 5.85647 5.88287 5.88911 5.90514 5.91712 5.93303 5.94456 5.95222 5.96388 5.97243 5.98431 6.00745 6.03761 6.93966 6.94779 6.95035 6.95716 6.96374 6.98325 6.98727 6.99037 6.99722 6.99908 7.00609 7.00930 7.01892 7.02127 7.02736 7.03556 7.04588 7.05087 7.06735 7.06851 7.07586 7.08031 7.09595 7.10671 7.11453 7.12360 7.15084 7.16708 7.17289 7.20981 14.36192 14.36768 14.36998 14.37204 14.37530 14.38040 14.38244 14.38723 14.38944 14.38993 14.39270 14.39516 14.39922 14.40049 14.40740 14.40927 14.41127 14.41386 14.41517 14.42127 14.42250 14.42763 14.43268 14.43712 14.44177 14.44767 14.45306 14.46062 14.46684 14.47141 14.47509 14.47762 14.48260 14.48521 14.48697 14.49340 14.50266 14.50615 14.52298 14.52944 14.53289 14.54720 14.54982 14.57093 14.60587 14.67263 14.67980 14.68023 14.68282 14.68397 14.68607 14.69004 14.69581 14.70405 14.70488 14.71046 14.71532 14.72234 14.74915 14.79434 15.05094 15.05938 15.06299 15.06385 15.06644 15.06934 15.07124 15.07360 15.07452 15.07707 15.08271 15.08943 15.09138 15.10687 15.12281 50.01452 50.01888 50.02348 50.02823 50.03696 50.04048 50.05420 50.05860 50.06164 50.08169 50.08459 50.09372 50.10144 50.12928 50.15144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.787651 0.400462 0.289979 -0.947429 0.449582 -0.763314 0.455286 0.546485 0.309758 -0.829487 0.414301 -0.750329 0.440736 -0.796947 0.405335 0.373969 -0.828738 0.293308 0.510171 -0.817061 0.289043 0.512838 -0.861806 0.468099 0.433985 -0.950706 0.458487 0.459114 -0.827439 0.445793 0.404884 -0.785634 0.489594 0.307170 -0.731722 0.431448 0.324021 -0.747513 0.301631 0.446758 -0.866824 0.429942 0.387038 0.437473 0.375909 -0.00000 7.5834 0.7229 -0.0442 7.6179 -127.4865 -110.0013 -75.0462 5.8921 18.2979 21.0355 -23.3085 -5.8233 29.1318 5.8921 18.2979 21.0355 145.9942 75.4518 -17.7351 22.5138 -20.1654 43.7894 26.1375 -24.8753 -0.7338 44.8266 -4423.6070 -2248.1604 -987.4156 -94.5349 299.4215 128.2112 338.5362 101.6501 106.0983 -1176.3177 -566.7453 -552.7965 13.8781 45.1779 18.3475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF383 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2672739 RMSD=3.240e-09 Dipole=-0.1031821,-2.990677,0.1667737 Quadrupole=-3.8267764,-15.2725954,19.0993718,6.3986232,15.3979501,16.0793811 PG=C01 [X(H30O15)] 0 -0.1541334973 -3.9013006104 0.9799509169 0 -1.8704921493 2.2099021256 0.8582426361 0 0.2889941361 3.66307265 -2.9272703058 0 0.284003884 -0.2015343084 1.6330368348 0 -0.4906672579 -0.6922284629 1.2725946352 0 -0.5314925406 2.3654835735 2.1016857098 0 -0.236373441 1.4248492051 2.0576273683 0 0.8075508954 0.0567579824 0.837421294 0 -0.7044668846 2.5588582594 3.0308590817 0 -2.457337638 1.9773398982 0.1111757502 0 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