Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF69 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:1.6524,2.7664,-.3515;-1.6456,3.5091,.4662;-.0907,4.352,1.6481;3.6894,-.9572,.1684;3.3119,-.315,.7948;2.8431,.1727,-2.2449;3.1345,1.0827,-2.1287;3.4713,-.5794,-.7069;1.9047,.1983,-1.9907;-2.4566,2.9551,.3318;-3.2038,3.5595,.3755;-.2409,4.3799,.698;.4682,3.8087,.3173;-2.3512,1.0795,-1.7271;-2.4079,1.8093,-1.0799;-2.7759,.3293,-1.266;-1.8687,-3.1834,-.3795;-1.2287,-2.9569,-1.082;-1.3233,-3.1599,.4278;-2.5071,.6844,1.9177;-2.5207,1.5367,1.4384;-2.8937,.0548,1.2791;-3.3577,-.9843,-.1567;-4.2795,-1.2481,-.2342;-2.8259,-1.8174,-.2429;2.0687,-3.1531,-.0327;2.6524,-2.3694,.084;1.5439,-2.9494,-.8273;.1634,.2557,-1.2601;-.7365,.5898,-1.5058;.1213,.1103,-.2862;.045,-2.8191,1.6525;.1984,-3.2558,2.496;.8443,-3.0032,1.0915;.0238,-.112,1.4518;.0218,-1.0825,1.6044;-.8798,.2094,1.6931;.2084,-2.3624,-2.027;.1877,-1.4008,-1.8184;.2671,-2.4217,-2.985;2.4044,1.0581,1.7025;2.6095,1.3388,2.5987;1.1272,2.0982,-.8152;1.51,.6459,1.7434;2.0056,2.274,.416; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372105/Gau-95940.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372105/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF69/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/ CONF69 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 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7135 0.9681 0.9779 0.9913 1.6689 0.9622 0.9733 0.978 1.7541 1.8796 0.9625 1.8236 0.9725 1.8892 0.962 1.8189 1.8001 0.9869 0.9771 0.9777 1.7018 1.8151 0.9769 0.9745 1.6736 1.8198 1.8678 0.9779 0.9766 1.71 1.832 0.9619 0.9921 0.9841 0.9738 1.669 1.8888 0.9908 0.9856 1.7482 1.7548 0.9621 0.9938 1.7374 0.9824 0.989 1.6936 0.9842 0.9615 0.9613 0.9856 1.8145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 103.4065 104.4466 102.9616 103.5738 109.4454 97.8188 100.5928 103.6295 97.0543 106.1569 115.804 112.7113 116.8595 116.0707 88.9505 104.6735 104.4277 104.5957 103.6225 100.5929 97.4695 102.9129 104.1351 103.4583 163.2573 103.6439 101.0091 96.4201 89.2718 117.1534 112.508 117.4734 114.1199 106.0449 104.465 106.4874 97.7889 164.6546 138.7163 114.649 80.4946 104.8305 104.6451 100.1552 127.5108 100.6764 98.8848 106.4111 118.6931 100.3809 106.2075 104.555 93.734 106.3397 114.6449 127.9056 97.2961 101.0992 123.0478 100.594 124.788 105.8245 124.0927 98.7811 104.6714 106.0854 120.8062 96.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 1 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 1 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 45 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 45 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 41 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 41 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 1 3 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 1 3 -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 -2 177.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.4695 172.8436 175.9963 177.8256 178.6427 172.4784 172.5142 174.2205 171.4161 177.551 179.725 178.1439 179.322 173.7414 176.5338 183.0184 176.7332 172.1285 182.6812 180.4258 175.4097 183.0422 186.7313 179.1806 170.2901 172.439 167.0918 187.1165 188.3394 180.3964 175.7462 172.5339 178.7456 173.1399 173.4457 186.7381 174.361 190.2146 166.4264 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 45 11.4068 120.6897 -95.7392 13.5438 164.9601 -46.1032 65.3788 59.6833 -151.3801 -39.898 50.4729 -54.3131 161.4588 56.6729 96.5663 -5.9777 -10.5057 -113.0498 -153.5879 88.9299 -9.1392 105.8622 -11.62 -109.6891 72.9312 -86.9743 175.5235 174.3621 14.4566 -83.0456 91.1444 -159.5593 -136.6455 -27.3492 -37.323 71.9733 137.5236 38.702 -93.2968 167.8815 24.2513 -74.5703 -141.4588 -43.6048 93.3383 -168.8077 -25.0845 72.7695 -21.3996 98.248 -135.8585 79.8805 -160.4719 -34.5784 -109.6768 53.5402 156.8927 145.5396 -51.2435 52.1091 -2.4075 -101.2249 127.3743 104.5262 5.7089 -125.692 22.7784 -78.4784 163.5921 127.6061 26.3493 -91.5802 19.5009 -88.7081 -165.6895 -45.2146 57.2047 21.9173 -97.3031 134.6161 -79.4647 161.3149 33.2341 -49.2952 -159.5475 55.5324 55.3947 -54.8576 160.2223 -91.4185 17.9177 130.8899 -93.7626 31.0457 24.3803 159.7278 -75.4638 -43.9451 58.8458 176.7329 -84.0369 163.7409 33.0823 108.8226 -3.3996 -134.0582 0.5091 -111.7131 117.6283 164.8435 66.1948 -65.1004 -56.8914 -155.54 73.1648 50.9749 -47.6737 -178.9689 -51.0453 58.6512 -150.794 166.1801 -84.1234 66.4314 50.9799 160.6764 -48.7688 -65.625 164.2889 39.2065 41.9603 -88.1259 146.7917 -174.3256 55.5883 -69.4941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1467.0005176642 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= 7.86D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00154 0.00234 0.00282 0.00301 0.00321 0.00349 0.00372 0.00401 0.00418 0.00470 0.00511 0.00546 0.00665 0.00759 0.00821 0.00905 0.00964 0.01044 0.01191 0.01437 0.01641 0.01861 0.01884 0.02012 0.02110 0.02212 0.02434 0.02853 0.02902 0.03006 0.03086 0.03132 0.03254 0.03327 0.03561 0.03642 0.03701 0.03740 0.03797 0.03902 0.03942 0.04069 0.04208 0.04238 0.04379 0.04475 0.04524 0.04624 0.04698 0.04814 0.04971 0.05050 0.05161 0.05248 0.05356 0.05388 0.05414 0.05557 0.05611 0.05716 0.05759 0.05833 0.05876 0.05897 0.05973 0.06047 0.06175 0.06212 0.06265 0.06312 0.06391 0.06482 0.06521 0.06658 0.06769 0.06988 0.07063 0.07198 0.07261 0.07393 0.07406 0.07470 0.07537 0.07657 0.07723 0.08037 0.08108 0.08261 0.08443 0.08833 0.09285 0.09366 0.09574 0.10436 0.11789 0.12301 0.12377 0.12719 0.37928 0.40163 0.40610 0.42831 0.43965 0.44230 0.45380 0.46254 0.46633 0.46978 0.48249 0.48727 0.48891 0.49385 0.49524 0.49833 0.50009 0.50238 0.50877 0.50967 0.51614 0.53309 0.54476 0.55002 0.55028 0.55044 0.55098 0.55122 0.55179 0.65656 -2.15514777e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 3.28922 1.84403 1.84938 1.86836 3.26806 1.82390 1.84899 1.85225 3.38592 3.46636 1.82430 3.47216 1.84716 3.47582 1.82340 3.44855 3.44466 1.86770 1.85070 1.85066 3.31410 3.45807 1.85009 1.84782 3.24723 3.45233 3.49807 1.85050 1.85115 3.33877 3.44046 1.82318 1.87218 1.85979 1.84912 3.26819 3.48411 1.86777 1.86480 3.38748 3.34908 1.82305 1.87221 3.36914 1.85438 1.86383 3.28095 1.86002 1.82342 1.82298 1.86286 3.48819 1.84595 1.86547 1.79602 1.82135 1.89469 1.71771 1.84365 1.82280 1.67567 1.85454 2.01077 1.98692 2.06756 2.08565 1.44285 1.91084 1.83824 1.83612 1.82053 1.76340 1.73017 1.80484 1.83341 1.90313 2.88323 1.81884 1.82402 1.69315 1.44561 2.11871 1.96736 2.11381 1.94011 1.85589 1.82295 1.88248 1.71993 2.95065 2.36540 2.07952 1.36162 1.83102 1.79030 1.71478 2.25015 1.74572 1.60001 1.86429 2.16054 1.75488 1.91871 1.78206 1.61338 1.86516 1.98291 2.24835 1.63429 1.78462 2.20594 1.77157 2.14519 1.85474 2.16055 1.78842 1.70804 1.86075 2.17696 1.68126 3.07124 3.03033 3.05883 3.10753 3.08831 3.09492 3.02365 3.01834 3.07129 3.00412 3.07791 3.10344 3.12065 3.10661 3.01379 3.00202 3.15801 3.06505 2.98078 3.21128 3.13193 3.05868 3.24019 3.29859 3.17147 3.01410 3.04694 2.95760 3.23707 3.22029 3.13718 3.06583 3.02636 3.07909 2.97563 3.04335 3.26388 2.97157 3.35055 2.85984 0.21142 2.23290 -1.69257 0.32891 2.95242 -0.81847 1.15923 1.07246 -2.69844 -0.72073 1.02387 -0.83169 2.94903 1.09346 1.65556 -0.14765 -0.22493 -2.02814 -2.67595 1.50345 -0.20029 1.82521 -0.27857 -1.98231 1.22323 -1.76490 2.88880 3.07991 0.09178 -1.53771 1.47135 -2.85520 -2.47513 -0.51850 -0.87851 1.07812 2.39756 0.63479 -1.62446 2.89596 0.44534 -1.31742 -2.42803 -0.68714 1.60305 -2.93925 -0.44839 1.29250 -0.39893 1.71686 -2.30233 1.38758 -2.77981 -0.51581 -1.98942 1.02804 2.79140 2.44346 -0.82226 0.94110 -0.16667 -1.73278 2.20191 1.74688 0.18077 -2.16773 0.37921 -1.39731 2.76462 2.32510 0.54858 -1.57267 0.21344 -1.73057 -2.72436 -0.60631 1.15680 0.38849 -1.73439 2.32296 -1.45096 2.70934 0.48350 -0.83780 -2.82339 0.91330 1.01139 -0.97420 2.76249 -1.47825 0.45968 2.22202 -1.67984 0.61403 0.35939 2.74072 -1.24859 -0.86048 0.94232 3.00495 -1.41599 2.89338 0.61812 1.86345 -0.11037 -2.38562 0.01888 -1.95494 2.05299 2.89607 1.24412 -1.02804 -1.03790 -2.68985 1.32117 0.82220 -0.82975 -3.10191 -0.93198 0.97780 -2.65280 2.86283 -1.51058 1.14200 0.81761 2.72739 -0.90322 -1.04783 2.93147 0.66269 0.88392 -1.41996 2.59445 -2.86140 1.11790 -1.15087 0.00000 0.00003 0.00002 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-0.00069 -0.00042 -0.00062 -0.00038 -0.00011 -0.00031 0.00063 0.00102 0.00132 -0.00018 0.00021 0.00050 -0.00029 -0.00012 0.00007 0.00023 -0.00051 -0.00035 0.00005 -0.00022 0.00038 0.00011 0.00017 -0.00010 -0.00049 -0.00005 -0.00066 -0.00023 -0.00055 -0.00011 0.00013 -0.00039 -0.00026 0.00026 -0.00026 -0.00013 0.00048 0.00029 -0.00003 0.00042 0.00022 -0.00010 -0.00009 0.00013 0.00008 -0.00013 0.00009 0.00004 0.00059 0.00020 0.00000 0.00045 0.00006 -0.00013 -0.00156 -0.00184 0.00124 0.00158 0.00183 0.00014 0.00034 0.00016 -0.00039 -0.00019 -0.00037 0.00009 -0.00013 -0.00025 0.00023 0.00001 -0.00010 0.00285 0.00239 -0.00053 -0.00016 -0.00006 -0.00026 0.00012 0.00021 -0.00274 -0.00273 -0.00263 -0.00015 -0.00039 -0.00024 0.00037 0.00013 0.00028 0.00007 -0.00017 -0.00002 -0.00002 0.00017 0.00049 -0.00005 0.00014 0.00046 -0.00010 0.00009 0.00040 -0.00015 0.00013 0.00004 0.00009 0.00037 0.00027 -0.00007 0.00021 0.00012 -0.00006 0.00023 0.00030 0.00005 0.00034 0.00042 -0.00000 0.00029 0.00037 3.28875 1.84409 1.84941 1.86835 3.26826 1.82391 1.84900 1.85232 3.38597 3.46643 1.82432 3.47185 1.84716 3.47608 1.82341 3.44868 3.44449 1.86776 1.85071 1.85071 3.31392 3.45778 1.85012 1.84782 3.24741 3.45200 3.49823 1.85053 1.85117 3.33866 3.44018 1.82320 1.87219 1.85984 1.84911 3.26828 3.48452 1.86782 1.86482 3.38709 3.34908 1.82306 1.87224 3.36883 1.85442 1.86384 3.28097 1.86006 1.82344 1.82300 1.86288 3.48822 1.84621 1.86549 1.79597 1.82134 1.89464 1.71746 1.84300 1.82281 1.67510 1.85464 2.01087 1.98696 2.06766 2.08564 1.44243 1.91087 1.83853 1.83617 1.82055 1.76347 1.73038 1.80477 1.83374 1.90298 2.88338 1.81884 1.82453 1.69343 1.44533 2.11871 1.96747 2.11353 1.94056 1.85590 1.82282 1.88213 1.71979 2.95069 2.36535 2.07956 1.36190 1.83098 1.79066 1.71448 2.25042 1.74584 1.59952 1.86430 2.16038 1.75521 1.91888 1.78214 1.61323 1.86528 1.98285 2.24824 1.63403 1.78464 2.20631 1.77199 2.14474 1.85474 2.16037 1.78823 1.70840 1.86073 2.17686 1.68142 3.07085 3.03014 3.05935 3.10798 3.08817 3.09494 3.02364 3.01803 3.07133 3.00356 3.07758 3.10356 3.12105 3.10648 3.01380 3.00176 3.15782 3.06501 2.98068 3.21170 3.13181 3.05870 3.23907 3.29861 3.17141 3.01429 3.04701 2.95773 3.23700 3.22004 3.13723 3.06574 3.02610 3.07898 2.97539 3.04342 3.26413 2.97175 3.35040 2.85982 0.21158 2.23321 -1.69245 0.32919 2.95246 -0.81842 1.15943 1.07222 -2.69866 -0.72081 1.02388 -0.83148 2.94912 1.09376 1.65559 -0.14735 -0.22480 -2.02773 -2.67664 1.50303 -0.20091 1.82483 -0.27868 -1.98262 1.22386 -1.76388 2.89011 3.07972 0.09199 -1.53721 1.47107 -2.85532 -2.47507 -0.51827 -0.87903 1.07777 2.39761 0.63458 -1.62408 2.89607 0.44551 -1.31752 -2.42851 -0.68719 1.60239 -2.93947 -0.44894 1.29238 -0.39880 1.71647 -2.30259 1.38784 -2.78007 -0.51594 -1.98894 1.02833 2.79137 2.44388 -0.82204 0.94100 -0.16675 -1.73264 2.20199 1.74674 0.18086 -2.16770 0.37980 -1.39712 2.76463 2.32556 0.54864 -1.57280 0.21189 -1.73241 -2.72312 -0.60473 1.15863 0.38863 -1.73405 2.32311 -1.45135 2.70915 0.48313 -0.83771 -2.82352 0.91305 1.01163 -0.97419 2.76238 -1.47540 0.46207 2.22149 -1.67999 0.61398 0.35913 2.74084 -1.24838 -0.86322 0.93959 3.00232 -1.41614 2.89299 0.61789 1.86382 -0.11024 -2.38534 0.01895 -1.95511 2.05297 2.89605 1.24429 -1.02755 -1.03795 -2.68971 1.32163 0.82210 -0.82966 -3.10151 -0.93212 0.97793 -2.65277 2.86292 -1.51021 1.14228 0.81754 2.72760 -0.90310 -1.04790 2.93170 0.66300 0.88397 -1.41962 2.59486 -2.86140 1.11819 -1.15051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001541 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.076731e-07 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 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7406 0.9758 0.9787 0.9887 1.7294 0.9652 0.9784 0.9802 1.7918 1.8343 0.9654 1.8374 0.9775 1.8393 0.9649 1.8249 1.8228 0.9883 0.9793 0.9793 1.7537 1.8299 0.979 0.9778 1.7184 1.8269 1.8511 0.9792 0.9796 1.7668 1.8206 0.9648 0.9907 0.9842 0.9785 1.7295 1.8437 0.9884 0.9868 1.7926 1.7723 0.9647 0.9907 1.7829 0.9813 0.9863 1.7362 0.9843 0.9649 0.9647 0.9858 1.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 105.7653 106.8833 102.9046 104.3554 108.5576 98.4177 105.6332 104.4387 96.0089 106.257 115.2089 113.8423 118.4624 119.4989 82.6689 109.4832 105.3234 105.2021 104.3086 101.0355 99.1313 103.4099 105.0466 109.0412 165.1968 104.2117 104.5088 97.0104 82.8273 121.3931 112.7216 121.1126 111.1603 106.3346 104.4471 107.8583 98.5447 169.0596 135.5277 119.1477 78.0152 104.9098 102.5766 98.2497 128.924 100.0222 91.6739 106.8159 123.7898 100.5472 109.9342 102.1045 92.4399 106.8659 113.6122 128.8208 93.638 102.2511 126.3908 101.5034 122.9103 106.2686 123.7903 102.4692 97.8636 106.6131 124.7309 96.329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 1 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 45 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 41 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 1 3 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 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 -2 175.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6249 175.2578 178.0482 176.9469 177.3256 173.2426 172.9382 175.9721 172.1236 176.3512 177.8142 178.7998 177.9957 172.6772 172.0028 180.9409 175.6146 170.7863 183.9928 179.4461 175.2494 185.649 188.9953 181.7121 172.6955 174.5765 169.458 185.4702 184.5088 179.7473 175.6591 173.3974 176.419 170.4908 174.3711 187.0063 170.2586 191.9726 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 2 3 2 3 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 12.1134 127.9358 -96.9772 18.8452 169.1614 -46.895 66.4192 61.4474 -154.609 -41.2948 58.6637 -47.6525 168.9671 62.6509 94.8567 -8.4599 -12.8874 -116.204 -153.3206 86.1416 -11.4758 104.577 -15.9608 -113.5783 70.0858 -101.1211 165.5159 176.4657 5.2588 -88.1043 84.3023 -163.5907 -141.8147 -29.7077 -50.3351 61.7719 137.3699 36.371 -93.0748 165.9263 25.5164 -75.4825 -139.1156 -39.3701 91.848 -168.4065 -25.6909 74.0546 -22.8571 98.3689 -131.9137 79.5026 -159.2714 -29.554 -113.9856 58.9023 159.9356 140.0 -47.1121 53.9212 -9.5494 -99.2808 126.1599 100.0887 10.3573 -124.202 21.7272 -80.0602 158.4012 133.2186 31.4312 -90.1074 12.2295 -99.1544 -156.0941 -34.7389 66.2796 22.259 -99.3733 133.0956 -83.1341 155.2336 27.7025 -48.0022 -161.7684 52.3281 57.9485 -55.8177 158.2788 -84.6975 26.3377 127.3123 -96.2476 35.1816 20.5917 157.0318 -71.539 -49.3017 53.9909 172.1707 -81.1301 165.7782 35.4159 106.7681 -6.3236 -136.6859 1.0816 -112.0101 117.6276 165.9326 71.283 -58.9023 -59.4674 -154.117 75.6977 47.1084 -47.5412 -177.7265 -53.3983 56.024 -151.9944 164.0281 -86.5496 65.4319 46.8455 156.2678 -51.7507 -60.0363 167.9607 37.9695 50.645 -81.3579 148.6508 -163.9461 64.051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0504089564 PCM SMD-Coulomb. 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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:-1.2864,-2.8412,.3956;-3.9752,-.5518,-.0491;-3.9876,-2.4842,-1.1897;2.7263,-2.6122,-.3678;1.9414,-2.6224,-.9519;1.5778,-2.4163,2.1921;.9984,-3.1806,2.3019;2.3544,-2.617,.5391;.9766,-1.6896,1.9352;-3.9648,.4286,.0783;-4.8875,.7015,.1503;-3.8716,-2.2655,-.2569;-2.9331,-2.4973,-.0511;-2.0554,1.3724,1.8937;-2.778,1.0381,1.3235;-1.7141,2.1569,1.4169;1.6706,3.2202,.1475;1.8981,2.5598,.8335;1.8906,2.7636,-.6887;-2.1842,1.7862,-1.5991;-2.8553,1.309,-1.0692;-1.8129,2.4469,-.9784;-1.022,3.4481,.3204;-1.2454,4.3793,.4373;-.0345,3.4046,.2538;3.7548,-.0375,-.2855;3.4109,-.9564,-.3617;3.326,.3178,.5191;-.0446,-.3499,1.1966;-.7746,.2365,1.5132;.0174,-.1773,.227;2.3353,1.5191,-1.9849;2.7564,1.6601,-2.8413;2.939,.9333,-1.4615;.0046,.1259,-1.5191;.7852,.6648,-1.7708;-.7877,.7041,-1.6228;2.2511,1.0625,1.8189;1.4231,.5414,1.7111;2.4683,1.0336,2.7586;.3487,-2.5319,-1.8573;.2219,-2.8634,-2.7544;-.9487,-2.0257,.8118;.1763,-1.5618,-1.8884;-.7713,-2.8921,-.435; 0.3121793 0.2644405 0.1960080 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= 525 525 525 525 525 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= 7.99D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -2.22462312e+00 8.75860072e-01 -1.50655873e+00 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 0.000859168 0.002664208 -0.001133936 -0.000143198 0.000558296 -0.000200044 0.000462565 0.000865179 0.003463322 0.001751673 -0.002194639 0.000478912 -0.001174323 0.002789625 0.002670378 0.001746146 -0.002402368 -0.000787417 0.001539735 0.003506317 -0.000209510 -0.000222840 0.000790307 -0.002559057 -0.005075766 -0.000077678 0.001142728 -0.000021233 -0.002442419 -0.000485982 -0.002451221 0.001783071 0.000017148 -0.000691943 0.002226953 -0.001161005 0.001868470 -0.001091198 -0.000843506 -0.000732009 0.000655299 -0.002969187 -0.000174561 0.002271817 0.001787552 -0.001214914 -0.002178201 0.001295454 -0.002141469 -0.001506548 -0.000060531 0.002176272 0.000376195 -0.002120344 0.002079731 -0.000111326 0.002866094 -0.000698224 0.000072124 0.003123818 -0.000093309 0.002528498 -0.001465421 -0.001009293 -0.001965614 -0.002263809 0.000657603 0.002461206 0.000517364 -0.002935870 -0.000817054 -0.000247811 -0.000114558 -0.000697947 -0.000146356 0.001152501 -0.002000612 0.000180095 0.001503069 0.000557989 0.000310311 -0.002364697 0.000497600 -0.002606900 0.002599683 0.001026959 -0.000995693 0.001420414 -0.000351814 0.000296525 0.000335866 0.000334546 0.000825711 -0.001912615 -0.000030802 -0.000909455 0.000126527 -0.001364923 0.002551653 0.000433727 -0.000121670 0.000235218 0.000630244 0.000972096 0.000059270 -0.000482789 -0.001093893 0.000375490 0.000502927 -0.000548038 -0.000030306 0.000322684 -0.002811722 0.002383422 0.000332302 0.003064774 0.000301048 0.000336062 -0.000619927 -0.003404083 0.002219678 -0.000299811 -0.002616857 0.001375525 0.001135307 0.003166768 -0.001813637 -0.003881173 -0.002699897 -0.002339565 -0.000968891 -0.000125290 0.001375461 -0.001560097 0.001994117 0.005075766 0.001684765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23002392767 -1147.23002501807 -0.000001090395 -1147.23002501433 0.000000003739 -1147.23002503429 -0.000000019962 -1147.23002503454 -0.000000000251 -1147.23002503457 -0.000000000027 -1147.23002503 6 1.143318810500e+03 -5.628415964562e+03 1.879254819146e+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) PT37242.500S Thu Jul 18 12:03:01 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 -0.743920 0.463907 0.307292 -0.758100 0.371208 -0.683236 0.309157 0.383227 0.365114 -0.813558 0.338181 -0.742598 0.439708 -0.753059 0.385875 0.375349 -0.699965 0.364452 0.342243 -0.745360 0.391922 0.371343 -0.791635 0.347038 0.430570 -0.758422 0.408680 0.357915 -0.860498 0.453867 0.417418 -0.777909 0.352884 0.406439 -0.874455 0.442142 0.438555 -0.749542 0.406868 0.341242 -0.757059 0.342982 0.349377 0.411667 0.392693 -0.00000 -19.13020 -19.12855 -19.12771 -19.12758 -19.12647 -19.12525 -19.12285 -19.12143 -19.11863 -19.11771 -19.11565 -19.11346 -19.11253 -19.11197 -19.11147 -1.03033 -1.02317 -1.02189 -1.01990 -1.01689 -1.01471 -1.01268 -1.01058 -1.00501 -1.00232 -0.99848 -0.99600 -0.99224 -0.98956 -0.98895 -0.54648 -0.54345 -0.54311 -0.53862 -0.53664 -0.53470 -0.53059 -0.52986 -0.52827 -0.52624 -0.52358 -0.52180 -0.51987 -0.51944 -0.51893 -0.44815 -0.43833 -0.43544 -0.42693 -0.42048 -0.40986 -0.40583 -0.39844 -0.39562 -0.39117 -0.38980 -0.38577 -0.37804 -0.37372 -0.36241 -0.32991 -0.32934 -0.32855 -0.32800 -0.32593 -0.32517 -0.32406 -0.32268 -0.32208 -0.31824 -0.31666 -0.31596 -0.31544 -0.31261 -0.31241 -0.00162 0.02659 0.03050 0.03983 0.05689 0.06380 0.06843 0.07528 0.07853 0.09406 0.10146 0.10742 0.10917 0.11349 0.11607 0.12219 0.12890 0.13012 0.13527 0.13990 0.14353 0.15202 0.15411 0.15877 0.16294 0.16505 0.16878 0.17602 0.17975 0.18325 0.18735 0.18906 0.19226 0.20030 0.20246 0.20511 0.21270 0.21783 0.21989 0.22225 0.22499 0.23021 0.23522 0.23577 0.24106 0.24491 0.24604 0.25273 0.25642 0.25949 0.26293 0.26488 0.26809 0.27127 0.27383 0.27841 0.27882 0.28026 0.28739 0.28773 0.29178 0.29341 0.29505 0.29594 0.30128 0.30248 0.30548 0.30903 0.31476 0.31783 0.32349 0.34626 0.35423 0.37256 0.37963 0.38646 0.39311 0.41184 0.43631 0.43797 0.44817 0.45686 0.46203 0.47260 0.47771 0.48771 0.50239 0.51008 0.51254 0.52747 0.53247 0.54450 0.54654 0.54824 0.55836 0.55934 0.56716 0.56812 0.56911 0.58446 0.59759 0.60045 0.60496 0.61297 0.61353 0.62454 0.63259 0.64202 0.65128 0.65246 0.66092 0.66457 0.67325 0.67816 0.68592 0.69199 0.69695 0.72478 0.73840 0.77286 0.93803 0.94903 0.95583 0.96311 0.97155 0.97539 0.97920 0.98828 0.99521 1.00206 1.00547 1.01356 1.01923 1.03048 1.03935 1.04355 1.04485 1.05366 1.06046 1.06262 1.06421 1.07434 1.07615 1.07734 1.08194 1.08612 1.08751 1.09442 1.09840 1.10256 1.10585 1.11341 1.12316 1.12694 1.13040 1.13160 1.13902 1.14821 1.15051 1.15318 1.16769 1.17721 1.19048 1.21241 1.23466 1.25347 1.25438 1.26549 1.27384 1.27804 1.28997 1.29492 1.29965 1.30634 1.31159 1.31644 1.32933 1.33046 1.33744 1.34867 1.35327 1.36381 1.36918 1.37393 1.37803 1.39322 1.39571 1.40031 1.40730 1.41584 1.41893 1.42305 1.44186 1.45016 1.45332 1.46222 1.47904 1.48460 1.49141 1.49807 1.50092 1.51529 1.52550 1.53606 1.54804 1.56211 1.56491 1.57876 1.59347 1.59755 1.60219 1.61005 1.62069 1.62746 1.63715 1.64815 1.66318 1.66703 1.68197 1.68828 1.69075 1.69972 1.71073 1.72492 1.72819 1.73564 1.74025 1.75433 1.76401 1.76893 1.77620 1.78672 1.79407 1.81974 1.82447 1.83558 1.83797 1.86116 1.86446 1.89045 2.02789 2.04392 2.04534 2.04720 2.06192 2.06482 2.06925 2.17307 2.19603 2.20474 2.24259 2.24933 2.27547 2.31379 2.32031 2.32782 2.34319 2.34801 2.36334 2.36492 2.37142 2.37557 2.38147 2.41138 2.41501 2.44266 2.45150 2.46098 2.48538 2.51755 2.55403 2.55535 2.56077 2.57202 2.58402 2.59951 2.63889 2.67742 2.68466 2.69070 2.71382 2.71933 2.71995 2.73394 2.74228 2.74618 2.75871 2.77240 2.77706 2.78049 2.79227 2.80137 2.82274 2.83494 2.85131 2.85972 2.87632 2.89204 2.94041 2.95904 3.06503 3.07131 3.08105 3.08447 3.08926 3.09135 3.09427 3.10177 3.10278 3.10811 3.11207 3.11614 3.12156 3.12863 3.12881 3.13796 3.14681 3.14735 3.14961 3.15566 3.16202 3.16385 3.17115 3.17652 3.18222 3.18873 3.19101 3.19429 3.20666 3.21412 3.30363 3.30660 3.30993 3.31247 3.31543 3.32145 3.32689 3.32882 3.33506 3.35191 3.36154 3.37236 3.38441 3.39148 3.39553 3.68463 3.68830 3.70190 3.70666 3.71480 3.72137 3.72924 3.73320 3.74470 3.74817 3.75775 3.76041 3.77052 3.78307 3.84099 3.91278 3.91480 3.91789 3.92533 3.92633 3.93258 3.93738 3.94008 3.94316 3.95540 3.96275 3.96911 3.97815 3.99247 4.01164 5.00246 5.01041 5.01825 5.02141 5.02643 5.03346 5.03706 5.03939 5.04782 5.05174 5.06275 5.06829 5.08970 5.13766 5.22198 5.37705 5.39540 5.41627 5.42956 5.43284 5.43807 5.44548 5.45114 5.45931 5.46762 5.49547 5.49724 5.52166 5.56465 5.58068 5.65248 5.66193 5.66486 5.67180 5.67403 5.67740 5.67917 5.70065 5.71999 5.74746 5.75560 5.76879 5.78298 5.79476 5.80172 49.88021 49.89947 49.90270 49.90624 49.92003 49.92275 49.92670 49.92814 49.93974 49.94543 49.95435 49.96081 49.96657 49.97750 50.00125 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 -0.746805 0.444736 0.313917 -0.768716 0.380298 -0.696904 0.312641 0.386043 0.365751 -0.793875 0.341883 -0.751880 0.439137 -0.769083 0.389645 0.379018 -0.711823 0.364045 0.356742 -0.758654 0.391797 0.376401 -0.781061 0.352940 0.416048 -0.760758 0.397569 0.366411 -0.830904 0.460989 0.412488 -0.768672 0.359221 0.391174 -0.864929 0.435033 0.443471 -0.734874 0.385436 0.345506 -0.744680 0.349248 0.354286 0.393042 0.378703 -0.00000 -2.18157114e+00 8.71164077e-01 -1.50053361e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5450 2.2143 -3.8140 7.0849 -119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377 -12.9996 -1.7447 14.7443 4.6266 3.8277 11.9377 -192.3302 55.4987 -49.0430 -53.6103 69.8882 -32.2283 56.2661 -27.9325 -21.5620 -33.9574 -3408.7627 -2588.3555 -1029.8822 1.3448 85.6412 -168.5891 94.3749 -27.7693 89.2866 -1228.9079 -697.1394 -551.0241 81.8011 19.7326 173.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.230025 4.995E-9 1.606E-5 -6.2250271,-5.0280923,11.2531195,5.0557636,7.2604708,5.7205406 C01 [X(H30O15)] -1.8339475 1.2230808 1.7060159 0.000015149 0.000036144 0.000008116 0.000001749 0.000012481 0.000015522 -0.000000166 0.000008047 0.000018120 0.000023031 -0.000008226 0.000005733 -0.000007015 0.000005022 0.000005321 0.000005516 -0.000017790 -0.000024399 0.000002850 0.000022032 -0.000000559 -0.000019227 0.000017274 -0.000036920 -0.000014272 0.000010692 0.000018153 0.000016712 0.000016166 0.000008538 -0.000019409 -0.000004509 0.000011843 -0.000014085 -0.000006171 -0.000002119 0.000016692 -0.000005475 -0.000006798 0.000010581 0.000002080 0.000001700 -0.000016410 -0.000011578 0.000002152 -0.000014921 0.000002502 0.000007060 -0.000014645 -0.000019841 -0.000013610 0.000017709 -0.000005664 -0.000005997 0.000005939 0.000019042 0.000015295 0.000036847 -0.000019519 0.000011178 -0.000009611 0.000005430 -0.000005569 -0.000012066 0.000001671 0.000001559 0.000013224 0.000008021 0.000016378 -0.000016315 -0.000005648 0.000005993 0.000000641 -0.000024131 0.000005380 0.000045628 0.000012463 -0.000032050 -0.000001904 0.000013451 -0.000002786 -0.000045557 -0.000057685 0.000025616 0.000006151 -0.000029211 0.000001287 -0.000012836 0.000014694 -0.000003696 0.000011679 0.000005523 -0.000030721 -0.000022835 0.000000688 -0.000018774 0.000016876 -0.000001216 0.000013601 0.000012892 -0.000003441 -0.000010845 0.000000049 -0.000012349 0.000012113 0.000012415 -0.000015985 0.000014050 -0.000026212 0.000011711 0.000014618 -0.000001208 0.000022174 -0.000003959 -0.000010194 0.000022721 0.000002911 -0.000001660 -0.000001271 -0.000018137 0.000017810 0.000007564 -0.000019643 0.000010678 0.000007577 0.000010580 -0.000020342 -0.000016030 -0.000018654 -0.000005165 -0.000010816 -0.000011409 0.000005238 -0.000008613 0.000013828 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:1.6613,2.653,-.2826;-1.6943,3.6052,.426;-.0206,4.5838,1.556;3.6971,-.8757,.0928;3.3106,-.2619,.7495;2.7659,.1749,-2.3444;3.0839,1.0847,-2.4006;3.4484,-.492,-.7742;1.8446,.2579,-2.0284;-2.5161,3.0699,.3015;-3.2509,3.6951,.3194;-.1922,4.4407,.617;.5015,3.8018,.3213;-2.3668,1.1049,-1.6855;-2.4489,1.8452,-1.0497;-2.811,.3538,-1.2411;-1.7874,-3.1481,-.2989;-1.1488,-2.9223,-1.0058;-1.2391,-3.1471,.5108;-2.5897,.7116,1.8048;-2.5852,1.5736,1.3402;-2.9748,.0893,1.1536;-3.454,-1.0157,-.2116;-4.3615,-1.3302,-.3034;-2.8762,-1.82,-.2404;2.0979,-3.1355,-.0791;2.6839,-2.3519,.0266;1.5225,-2.9095,-.8375;.2082,.3176,-1.1906;-.6976,.6296,-1.4336;.1512,.0953,-.2309;.1163,-2.9381,1.754;.2751,-3.4334,2.5665;.9063,-3.0794,1.1732;-.0128,-.1971,1.5094;-.0247,-1.1621,1.6868;-.9223,.1385,1.6907;.2419,-2.3195,-2.0256;.233,-1.3528,-1.8406;.3323,-2.4109,-2.9819;2.4177,.9445,1.804;2.6757,1.1612,2.7079;1.1396,1.9579,-.7265;1.5137,.5547,1.8548;2.0304,2.1865,.4945; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF69 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:1.6613,2.653,-.2826;-1.6943,3.6052,.426;-.0206,4.5838,1.556;3.6971,-.8757,.0928;3.3106,-.2619,.7495;2.7659,.1749,-2.3444;3.0839,1.0847,-2.4006;3.4484,-.492,-.7742;1.8446,.2579,-2.0284;-2.5161,3.0699,.3015;-3.2509,3.6951,.3194;-.1922,4.4407,.617;.5015,3.8018,.3213;-2.3668,1.1049,-1.6855;-2.4489,1.8452,-1.0497;-2.811,.3538,-1.2411;-1.7874,-3.1481,-.2989;-1.1488,-2.9223,-1.0058;-1.2391,-3.1471,.5108;-2.5897,.7116,1.8048;-2.5852,1.5736,1.3402;-2.9748,.0893,1.1536;-3.454,-1.0157,-.2116;-4.3615,-1.3302,-.3034;-2.8762,-1.82,-.2404;2.0979,-3.1355,-.0791;2.6839,-2.3519,.0266;1.5225,-2.9095,-.8375;.2082,.3176,-1.1906;-.6976,.6296,-1.4336;.1512,.0953,-.2309;.1163,-2.9381,1.754;.2751,-3.4334,2.5665;.9063,-3.0795,1.1732;-.0128,-.1971,1.5094;-.0247,-1.1621,1.6868;-.9223,.1385,1.6907;.2419,-2.3195,-2.0256;.233,-1.3528,-1.8406;.3323,-2.4109,-2.9819;2.4177,.9445,1.804;2.6757,1.1612,2.7079;1.1396,1.9579,-.7265;1.5137,.5547,1.8548;2.0304,2.1865,.4945; Optimization 15-agua/ CONF69 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/CONF69/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 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7406 0.9758 0.9787 0.9887 1.7294 0.9652 0.9784 0.9802 1.7918 1.8343 0.9654 1.8374 0.9775 1.8393 0.9649 1.8249 1.8228 0.9883 0.9793 0.9793 1.7537 1.8299 0.979 0.9778 1.7184 1.8269 1.8511 0.9792 0.9796 1.7668 1.8206 0.9648 0.9907 0.9842 0.9785 1.7295 1.8437 0.9884 0.9868 1.7926 1.7723 0.9647 0.9907 1.7829 0.9813 0.9863 1.7362 0.9843 0.9649 0.9647 0.9858 1.8459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 42 42 44 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 45 44 45 45 105.7653 106.8833 102.9046 104.3554 108.5576 98.4177 105.6332 104.4387 96.0089 106.257 115.2089 113.8423 118.4624 119.4989 82.6689 109.4832 105.3234 105.2021 104.3086 101.0355 99.1313 103.4099 105.0466 109.0412 165.1968 104.2117 104.5088 97.0104 82.8273 121.3931 112.7216 121.1126 111.1603 106.3346 104.4471 107.8583 98.5447 169.0596 135.5277 119.1477 78.0152 104.9098 102.5766 98.2497 128.924 100.0222 91.6739 106.8159 123.7898 100.5472 109.9342 102.1045 92.4399 106.8659 113.6122 128.8208 93.638 102.2511 126.3908 101.5034 122.9103 106.2686 123.7903 102.4692 97.8636 106.6131 124.7309 96.329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 1 10 4 4 6 1 10 14 17 10 20 17 4 14 29 26 32 20 29 35 1 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 45 2 5 8 9 13 15 16 18 21 22 25 27 30 31 34 36 37 39 44 45 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 41 12 41 6 29 12 14 23 38 20 23 23 26 29 35 32 35 35 38 41 41 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 1 3 4 7 2 1 14 1 4 2 4 4 1 2 3 1 1 4 3 4 1 3 -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 -2 175.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6249 175.2578 178.0482 176.9469 177.3256 173.2426 172.9382 175.9721 172.1236 176.3512 177.8142 178.7998 177.9957 172.6772 172.0028 180.9409 175.6146 170.7863 183.9928 179.4461 175.2494 185.649 188.9953 181.7121 172.6955 174.5765 169.458 185.4702 184.5088 179.7473 175.6591 173.3974 176.419 170.4908 174.3711 187.0063 170.2586 191.9726 163.8565 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 2 3 2 3 5 42 44 5 42 44 7 9 7 9 28 34 28 34 42 44 45 42 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 42 45 5 42 45 5 42 45 12.1134 127.9358 -96.9772 18.8452 169.1614 -46.895 66.4192 61.4474 -154.609 -41.2948 58.6637 -47.6525 168.9671 62.6509 94.8567 -8.4599 -12.8874 -116.204 -153.3206 86.1416 -11.4758 104.577 -15.9608 -113.5783 70.0858 -101.1211 165.5159 176.4657 5.2588 -88.1043 84.3023 -163.5907 -141.8147 -29.7077 -50.3351 61.7719 137.3699 36.371 -93.0748 165.9263 25.5164 -75.4825 -139.1156 -39.3701 91.848 -168.4065 -25.6909 74.0546 -22.8571 98.3689 -131.9137 79.5026 -159.2714 -29.554 -113.9856 58.9023 159.9356 140.0 -47.1121 53.9212 -9.5494 -99.2808 126.1599 100.0887 10.3573 -124.202 21.7272 -80.0602 158.4012 133.2186 31.4312 -90.1074 12.2295 -99.1544 -156.0941 -34.7389 66.2796 22.259 -99.3733 133.0956 -83.1341 155.2336 27.7025 -48.0022 -161.7684 52.3281 57.9485 -55.8177 158.2788 -84.6975 26.3377 127.3123 -96.2476 35.1816 20.5917 157.0318 -71.539 -49.3017 53.9909 172.1707 -81.1301 165.7782 35.4159 106.7681 -6.3236 -136.6859 1.0816 -112.0101 117.6276 165.9326 71.283 -58.9023 -59.4674 -154.117 75.6977 47.1084 -47.5412 -177.7265 -53.3983 56.024 -151.9944 164.0281 -86.5496 65.4319 46.8455 156.2678 -51.7507 -60.0363 167.9607 37.9695 50.645 -81.3579 148.6508 -163.9461 64.051 -65.9403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00024 0.00063 0.00075 0.00086 0.00087 0.00103 0.00111 0.00119 0.00125 0.00154 0.00160 0.00185 0.00203 0.00220 0.00248 0.00256 0.00289 0.00307 0.00313 0.00330 0.00353 0.00381 0.00388 0.00444 0.00492 0.00494 0.00502 0.00536 0.00569 0.00580 0.00587 0.00644 0.00667 0.00697 0.00714 0.00745 0.00762 0.00805 0.00815 0.00864 0.00880 0.00897 0.00920 0.00948 0.00977 0.00987 0.00993 0.01021 0.01055 0.01071 0.01088 0.01112 0.01116 0.01136 0.01161 0.01204 0.01244 0.01247 0.01261 0.01282 0.01320 0.01349 0.01376 0.01401 0.01425 0.01494 0.01510 0.01535 0.01569 0.01581 0.01646 0.01670 0.01704 0.01730 0.01784 0.01792 0.01838 0.01936 0.02001 0.02060 0.02564 0.03432 0.03482 0.03666 0.04068 0.04276 0.04357 0.04425 0.04585 0.04693 0.04779 0.04855 0.04908 0.05429 0.05557 0.06366 0.07456 0.08532 0.31510 0.34449 0.34905 0.36883 0.38830 0.38967 0.40218 0.41153 0.41666 0.42109 0.43077 0.44032 0.44343 0.44522 0.44695 0.44953 0.45329 0.45579 0.46285 0.46446 0.46846 0.47182 0.47334 0.52575 0.52617 0.52724 0.52795 0.52799 0.52822 0.52869 Angle between quadratic step and forces= 80.86 degrees. 1 2 3 0.00157962 0.00000640 0.00000000 0.00000701 0.00000364 0.00000364 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 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 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 3.28922 1.84403 1.84938 1.86836 3.26806 1.82390 1.84899 1.85225 3.38592 3.46636 1.82430 3.47216 1.84716 3.47582 1.82340 3.44855 3.44466 1.86770 1.85070 1.85066 3.31410 3.45807 1.85009 1.84782 3.24723 3.45233 3.49807 1.85050 1.85115 3.33877 3.44046 1.82318 1.87218 1.85979 1.84912 3.26819 3.48411 1.86777 1.86480 3.38748 3.34908 1.82305 1.87221 3.36914 1.85438 1.86383 3.28095 1.86002 1.82342 1.82298 1.86286 3.48819 1.84595 1.86547 1.79602 1.82135 1.89469 1.71771 1.84365 1.82280 1.67567 1.85454 2.01077 1.98692 2.06756 2.08565 1.44285 1.91084 1.83824 1.83612 1.82053 1.76340 1.73017 1.80484 1.83341 1.90313 2.88323 1.81884 1.82402 1.69315 1.44561 2.11871 1.96736 2.11381 1.94011 1.85589 1.82295 1.88248 1.71993 2.95065 2.36540 2.07952 1.36162 1.83102 1.79030 1.71478 2.25015 1.74572 1.60001 1.86429 2.16054 1.75488 1.91871 1.78206 1.61338 1.86516 1.98291 2.24835 1.63429 1.78462 2.20594 1.77157 2.14519 1.85474 2.16055 1.78842 1.70804 1.86075 2.17696 1.68126 3.07124 3.03033 3.05883 3.10753 3.08831 3.09492 3.02365 3.01834 3.07129 3.00412 3.07791 3.10344 3.12065 3.10661 3.01379 3.00202 3.15801 3.06505 2.98078 3.21128 3.13193 3.05868 3.24019 3.29859 3.17147 3.01410 3.04694 2.95760 3.23707 3.22029 3.13718 3.06583 3.02636 3.07909 2.97563 3.04335 3.26388 2.97157 3.35055 2.85984 0.21142 2.23290 -1.69257 0.32891 2.95242 -0.81847 1.15923 1.07246 -2.69844 -0.72073 1.02387 -0.83169 2.94903 1.09346 1.65556 -0.14765 -0.22493 -2.02814 -2.67595 1.50345 -0.20029 1.82521 -0.27857 -1.98231 1.22323 -1.76490 2.88880 3.07991 0.09178 -1.53771 1.47135 -2.85520 -2.47513 -0.51850 -0.87851 1.07812 2.39756 0.63479 -1.62446 2.89596 0.44534 -1.31742 -2.42803 -0.68714 1.60305 -2.93925 -0.44839 1.29250 -0.39893 1.71686 -2.30233 1.38758 -2.77981 -0.51581 -1.98942 1.02804 2.79140 2.44346 -0.82226 0.94110 -0.16667 -1.73278 2.20191 1.74688 0.18077 -2.16773 0.37921 -1.39731 2.76462 2.32510 0.54858 -1.57267 0.21344 -1.73057 -2.72436 -0.60631 1.15680 0.38849 -1.73439 2.32296 -1.45096 2.70934 0.48350 -0.83780 -2.82339 0.91330 1.01139 -0.97420 2.76249 -1.47825 0.45968 2.22202 -1.67984 0.61403 0.35939 2.74072 -1.24859 -0.86048 0.94232 3.00495 -1.41599 2.89338 0.61812 1.86345 -0.11037 -2.38562 0.01888 -1.95494 2.05299 2.89607 1.24412 -1.02804 -1.03790 -2.68985 1.32117 0.82220 -0.82975 -3.10191 -0.93198 0.97780 -2.65280 2.86283 -1.51058 1.14200 0.81761 2.72739 -0.90322 -1.04783 2.93147 0.66269 0.88392 -1.41996 2.59445 -2.86140 1.11790 -1.15087 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 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0.01852 -1.95516 2.05303 2.89614 1.24644 -1.02671 -1.03775 -2.68745 1.32259 0.82234 -0.82736 -3.10051 -0.93170 0.97743 -2.65153 2.86198 -1.51207 1.14215 0.81787 2.72701 -0.90195 -1.04842 2.93112 0.66387 0.88346 -1.42018 2.59576 -2.85980 1.11974 -1.14750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.008296 0.001585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.174992e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.6472234741 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) -0.0497365760 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.559327 0.000000 3.152371 2.244042 0.000000 4.091006 7.018252 6.765183 0.000000 3.504554 6.333092 5.935332 0.978444 0.000000 3.407542 6.271710 6.512686 2.812577 3.171702 0.000000 2.994890 6.097056 6.126732 3.230487 3.433403 0.965376 0.000000 3.650448 6.683878 6.574722 0.980168 1.547140 1.837390 2.294328 0.000000 2.969394 5.454510 5.919427 3.035802 3.183736 0.977475 1.535573 2.169674 0.000000 4.238656 0.988693 3.176989 7.363103 6.727014 6.578851 6.527158 7.029926 5.687863 0.000000 5.057544 1.562910 3.571293 8.319722 7.674396 7.462513 7.371816 7.975478 6.579559 0.964903 0.000000 2.727752 1.729380 0.965167 6.607888 5.865239 5.976295 5.576897 6.286482 5.351790 2.716490 3.162383 0.000000 1.740582 2.207025 1.551982 5.669405 4.958616 5.038534 4.632537 5.321681 4.459085 3.105177 3.753966 0.988343 0.000000 4.537654 3.341020 5.302352 6.622354 6.326962 5.257672 5.497477 6.098924 4.309380 2.798584 3.392723 4.599800 4.418995 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7.750695 8.170041 2.773803 3.227216 4.066552 4.916505 3.048849 3.921685 7.742211 8.684795 7.945282 7.129850 6.363587 6.813489 6.133727 3.891530 3.383121 3.388780 6.350016 6.791232 6.136107 5.944296 6.710662 5.147625 0.000000 5.117643 7.403756 7.599860 1.791750 2.298611 3.466023 4.226335 2.164550 3.426211 7.517486 8.477864 7.399981 6.535883 6.355356 6.717181 6.254738 4.553273 4.010105 4.031972 6.352781 6.700600 6.265072 6.286172 7.126714 5.591833 0.984160 0.000000 5.591792 7.374651 8.016216 3.119468 3.567353 3.651074 4.564530 3.091563 3.399211 7.304886 8.230682 7.686390 6.886678 5.653381 6.198742 5.439726 3.361883 2.676613 3.082334 6.083099 6.458553 5.760502 5.361281 6.115571 4.570741 0.978510 1.551312 0.000000 2.896526 4.128127 5.079062 3.904244 3.704696 2.809440 3.212822 3.365631 1.839323 4.150191 5.064924 4.519696 3.809377 2.737791 3.068218 3.019875 4.097400 3.517466 4.122311 4.117812 3.973108 3.959736 4.018468 4.938064 3.871131 4.090283 3.838882 3.502287 0.000000 3.314052 3.647688 5.003151 4.889668 4.650428 3.609928 3.929623 4.345327 2.637146 3.503280 4.357721 4.357121 3.818355 1.753746 2.166165 2.140054 4.092265 3.605949 4.282228 3.751599 3.485411 3.488805 3.434886 4.306101 3.488661 4.881181 4.738824 4.220119 0.988379 0.000000 2.970645 4.019575 4.834180 3.690610 3.327230 3.362958 3.779888 3.392842 2.474875 4.030732 4.983567 4.440628 3.763720 3.078263 3.239374 3.140396 3.779198 3.375848 3.604986 3.469369 3.484451 3.418930 3.772571 4.733029 3.582364 3.775009 3.531237 3.358133 0.986810 1.566077 0.000000 6.147795 6.917923 7.525813 4.453711 4.286579 5.788629 6.500091 4.845465 5.244870 6.718371 7.575995 7.472263 6.901272 5.860246 6.109187 5.326946 2.807606 3.036032 1.851101 4.543726 5.274909 4.368209 4.506279 5.183532 3.766011 2.706644 3.149621 2.948613 4.390823 4.853113 3.625298 0.000000 6.861695 7.615958 8.086060 4.936719 4.751197 6.583367 7.278407 5.466452 6.099391 7.430664 8.264226 8.125253 7.578918 6.756918 6.954267 6.193921 3.542056 3.879505 2.569286 5.095900 5.895323 4.996823 5.241160 5.844496 4.518031 3.226526 3.663728 3.663067 5.309497 5.784103 4.504721 0.964716 0.000000 5.962358 7.211547 7.728610 3.716463 3.728057 5.140207 5.903713 4.116947 4.718940 7.091407 7.994110 7.620242 6.945555 6.032765 6.360155 5.606612 3.070493 2.999386 2.246430 5.195496 5.819714 5.010504 5.018886 5.743698 4.229870 1.729451 2.236849 2.109826 4.196996 4.808875 3.552531 0.990733 1.570108 0.000000 3.759853 4.296380 4.781135 4.028648 3.409721 4.765545 5.149821 4.157061 4.021517 4.289440 5.201021 4.726224 4.203197 4.176620 4.081057 3.962154 3.889429 3.878603 3.347180 2.748372 3.127486 2.997083 3.933723 4.845761 3.727532 3.951258 3.756846 3.901554 2.757505 3.132702 1.772258 2.754980 3.416746 3.043981 0.000000 4.612617 5.206246 5.747436 4.058892 3.579533 5.081880 5.605281 4.309070 4.394742 5.102625 5.989219 5.706471 5.175122 4.690177 4.733916 4.316730 3.315772 3.407668 2.607299 3.178666 3.763008 3.248665 3.922469 4.774616 3.503972 3.393833 3.392406 3.437948 3.244027 3.660684 2.299936 1.782871 2.454060 2.192448 0.981296 0.000000 4.109944 3.770115 4.537871 4.992044 4.354722 5.466768 5.803814 5.057285 4.636976 3.614340 4.466770 4.493843 4.161993 3.797275 3.571187 3.494091 3.938057 4.085416 3.505331 1.766802 2.224274 2.122180 3.370507 4.238048 3.373715 4.792995 4.687862 4.653926 3.100356 3.170666 2.201537 3.247824 3.867725 3.737234 0.986297 1.580295 0.000000 5.456933 6.697891 7.781558 4.302368 4.620800 3.562890 4.450413 3.897097 3.035117 6.486039 7.339929 7.271313 6.560897 4.318304 5.053543 4.133086 2.790388 1.826893 3.051481 5.646050 5.871719 5.124225 4.318612 5.013601 3.627568 2.810580 3.189944 1.843712 2.766347 3.151299 3.010069 3.831975 4.725414 3.354240 4.131064 3.897802 4.605214 0.000000 4.529186 5.782208 6.844305 3.995657 4.167751 3.000543 3.792478 3.495264 2.286293 5.630916 6.502672 6.307541 5.596025 3.580988 4.248043 3.540896 3.111552 2.251550 3.303812 5.051564 5.159751 4.619010 4.044896 4.844865 3.527871 3.123864 3.239026 2.256522 1.792578 2.227510 2.166741 3.930372 4.873701 3.537935 3.552214 3.541933 4.003553 0.984280 0.000000 5.890223 7.205130 8.345205 4.809636 5.235654 3.607657 4.486449 4.273918 3.212306 6.995254 7.811573 7.756983 7.038213 4.618024 5.439012 4.533648 3.497890 2.521961 3.900026 6.418765 6.562596 5.855830 4.894585 5.511239 4.261397 3.474046 3.819002 2.502699 3.266272 3.564049 3.725818 4.770101 5.642185 4.247491 5.019127 4.846039 5.468670 0.964913 1.559483 0.000000 2.800862 5.087858 4.387601 2.806810 1.834318 4.233487 4.259417 3.126178 3.935349 5.578283 6.473214 4.521404 3.746200 5.923990 5.713023 6.079517 6.233318 5.963820 5.637886 5.012761 5.063520 5.498480 6.510122 7.454665 6.312408 4.505005 3.754558 4.757385 3.773931 4.504017 3.162083 4.513744 4.933363 4.344472 2.701294 3.227505 3.437733 5.482123 4.830462 6.205845 0.000000 3.492511 5.502488 4.506807 3.468547 2.502718 5.148426 5.125409 3.931291 4.892765 6.032371 6.873916 4.832328 4.170832 6.688249 6.391381 6.808147 6.894248 6.715211 6.222139 5.361191 5.451416 5.957652 7.129962 8.049676 6.957258 5.153955 4.419475 5.520065 4.690312 5.367888 4.018203 4.925993 5.185883 4.844537 3.241827 3.705784 3.876434 6.359646 5.742465 7.115177 0.964679 0.000000 0.975818 3.474595 3.667571 3.903949 3.437921 2.905362 2.710280 3.366675 2.254283 3.957037 4.836207 3.121335 2.214678 3.733973 3.604846 4.294861 5.900998 5.397365 5.766301 4.676412 4.277051 4.894415 5.496287 6.422838 5.534931 5.223080 4.639694 4.883717 1.942590 2.374814 2.166109 5.583157 6.376339 5.388708 3.312278 4.112729 3.661250 4.559617 3.608910 4.982475 3.010599 3.845701 0.000000 2.998833 4.651681 4.321704 3.149241 2.262153 4.398284 4.566749 3.427839 3.908511 4.997839 5.909374 4.420712 3.730904 5.281522 5.079731 5.322352 5.407943 5.230785 4.804915 4.106650 4.254810 4.566696 5.604802 6.536634 5.412872 4.206988 3.627682 4.387395 3.321884 3.963436 2.533236 3.763327 4.236195 3.747049 1.736202 2.311314 2.476722 4.993560 4.351336 5.795146 0.985782 1.564016 2.961735 0.000000 0.978650 3.986345 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0.3121793 0.2644405 0.1960080 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= 7.99D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23002503455 -1147.23002503 1 1.143318803631e+03 -5.628415948865e+03 1.879254810319e+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. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.58D+01 1.21D+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= 1.93D+00 1.40D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.99D-02 1.16D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.13D-05 6.52D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.02D-07 2.02D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.29D-10 6.63D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.45D-14 2.07D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.01D-16 1.19D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.72D-15 6.15D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.77D-16 1.43D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.82D-15 9.15D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-15 3.08D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 773 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.598 -0.262 171.141 0.591 0.940 165.205 157.838 0.123 157.901 0.357 1.325 154.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18315.300S Thu Jul 18 12:22:26 2024 -19.13020 -19.12855 -19.12771 -19.12758 -19.12647 -19.12525 -19.12285 -19.12143 -19.11863 -19.11771 -19.11565 -19.11346 -19.11253 -19.11197 -19.11147 -1.03033 -1.02317 -1.02189 -1.01990 -1.01689 -1.01471 -1.01268 -1.01058 -1.00501 -1.00232 -0.99848 -0.99600 -0.99224 -0.98956 -0.98895 -0.54648 -0.54345 -0.54311 -0.53862 -0.53664 -0.53470 -0.53059 -0.52986 -0.52827 -0.52624 -0.52358 -0.52180 -0.51987 -0.51944 -0.51893 -0.44815 -0.43833 -0.43544 -0.42693 -0.42048 -0.40986 -0.40583 -0.39844 -0.39562 -0.39117 -0.38980 -0.38577 -0.37804 -0.37372 -0.36241 -0.32991 -0.32934 -0.32855 -0.32800 -0.32593 -0.32517 -0.32406 -0.32268 -0.32208 -0.31824 -0.31666 -0.31596 -0.31544 -0.31261 -0.31241 -0.00162 0.02659 0.03050 0.03983 0.05689 0.06380 0.06843 0.07528 0.07853 0.09406 0.10146 0.10742 0.10917 0.11349 0.11607 0.12219 0.12890 0.13012 0.13527 0.13990 0.14353 0.15202 0.15411 0.15877 0.16294 0.16505 0.16878 0.17602 0.17975 0.18325 0.18735 0.18906 0.19226 0.20030 0.20246 0.20511 0.21270 0.21783 0.21989 0.22225 0.22499 0.23021 0.23522 0.23577 0.24106 0.24491 0.24604 0.25273 0.25642 0.25949 0.26293 0.26488 0.26809 0.27127 0.27383 0.27841 0.27882 0.28026 0.28739 0.28773 0.29178 0.29341 0.29505 0.29594 0.30128 0.30248 0.30548 0.30903 0.31476 0.31783 0.32349 0.34626 0.35423 0.37256 0.37963 0.38646 0.39311 0.41184 0.43631 0.43797 0.44817 0.45686 0.46203 0.47260 0.47771 0.48771 0.50239 0.51008 0.51254 0.52747 0.53247 0.54450 0.54654 0.54824 0.55836 0.55934 0.56716 0.56812 0.56911 0.58446 0.59759 0.60045 0.60496 0.61297 0.61353 0.62454 0.63259 0.64202 0.65128 0.65246 0.66092 0.66457 0.67325 0.67816 0.68592 0.69199 0.69695 0.72478 0.73840 0.77286 0.93803 0.94903 0.95583 0.96311 0.97155 0.97539 0.97920 0.98828 0.99521 1.00206 1.00547 1.01356 1.01923 1.03048 1.03935 1.04355 1.04485 1.05366 1.06046 1.06262 1.06421 1.07434 1.07615 1.07734 1.08194 1.08612 1.08751 1.09442 1.09840 1.10256 1.10585 1.11341 1.12316 1.12694 1.13040 1.13160 1.13902 1.14821 1.15051 1.15318 1.16769 1.17721 1.19048 1.21241 1.23466 1.25347 1.25438 1.26549 1.27384 1.27804 1.28997 1.29492 1.29965 1.30634 1.31159 1.31644 1.32933 1.33046 1.33744 1.34867 1.35327 1.36381 1.36918 1.37393 1.37803 1.39322 1.39571 1.40031 1.40730 1.41584 1.41893 1.42305 1.44186 1.45016 1.45332 1.46222 1.47904 1.48460 1.49141 1.49807 1.50092 1.51529 1.52550 1.53606 1.54804 1.56211 1.56491 1.57876 1.59347 1.59755 1.60219 1.61005 1.62069 1.62746 1.63715 1.64815 1.66318 1.66703 1.68197 1.68828 1.69075 1.69972 1.71073 1.72492 1.72819 1.73564 1.74025 1.75433 1.76401 1.76893 1.77620 1.78672 1.79407 1.81974 1.82447 1.83558 1.83797 1.86116 1.86446 1.89045 2.02789 2.04392 2.04534 2.04720 2.06192 2.06482 2.06925 2.17307 2.19603 2.20474 2.24259 2.24933 2.27547 2.31379 2.32031 2.32782 2.34319 2.34801 2.36334 2.36492 2.37142 2.37557 2.38147 2.41138 2.41501 2.44266 2.45150 2.46098 2.48538 2.51755 2.55403 2.55535 2.56077 2.57202 2.58402 2.59951 2.63889 2.67742 2.68466 2.69070 2.71382 2.71933 2.71995 2.73394 2.74228 2.74618 2.75871 2.77240 2.77706 2.78049 2.79227 2.80137 2.82274 2.83494 2.85131 2.85972 2.87632 2.89204 2.94041 2.95904 3.06503 3.07131 3.08105 3.08447 3.08926 3.09135 3.09427 3.10177 3.10278 3.10811 3.11207 3.11614 3.12156 3.12863 3.12881 3.13796 3.14681 3.14735 3.14961 3.15566 3.16202 3.16385 3.17115 3.17652 3.18222 3.18873 3.19101 3.19429 3.20666 3.21412 3.30363 3.30660 3.30993 3.31247 3.31543 3.32145 3.32689 3.32882 3.33506 3.35191 3.36154 3.37236 3.38441 3.39148 3.39553 3.68463 3.68830 3.70190 3.70666 3.71480 3.72137 3.72924 3.73320 3.74470 3.74817 3.75775 3.76041 3.77052 3.78307 3.84099 3.91278 3.91480 3.91789 3.92533 3.92633 3.93258 3.93738 3.94008 3.94316 3.95540 3.96275 3.96911 3.97815 3.99247 4.01164 5.00246 5.01041 5.01825 5.02141 5.02643 5.03346 5.03706 5.03939 5.04782 5.05174 5.06275 5.06829 5.08970 5.13766 5.22198 5.37705 5.39540 5.41627 5.42956 5.43284 5.43807 5.44548 5.45114 5.45931 5.46762 5.49547 5.49724 5.52166 5.56465 5.58068 5.65248 5.66193 5.66486 5.67180 5.67403 5.67740 5.67917 5.70065 5.71999 5.74746 5.75560 5.76879 5.78298 5.79476 5.80172 49.88021 49.89947 49.90270 49.90624 49.92003 49.92275 49.92670 49.92814 49.93974 49.94543 49.95435 49.96081 49.96657 49.97750 50.00125 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 -0.746805 0.444736 0.313917 -0.768716 0.380298 -0.696904 0.312641 0.386043 0.365751 -0.793875 0.341883 -0.751880 0.439137 -0.769083 0.389645 0.379018 -0.711823 0.364045 0.356742 -0.758654 0.391797 0.376400 -0.781061 0.352940 0.416048 -0.760758 0.397568 0.366411 -0.830904 0.460989 0.412488 -0.768672 0.359221 0.391174 -0.864929 0.435033 0.443471 -0.734874 0.385436 0.345506 -0.744680 0.349248 0.354286 0.393042 0.378703 -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 -0.013816 -0.002374 -0.018512 -0.007255 0.001173 -0.000421 0.008963 0.009543 -0.012073 0.003222 0.042573 -0.018277 0.013575 -0.003931 -0.002390 0.00000 -2.18157118e+00 8.71164033e-01 -1.50053367e+00 1.71597627e+02 -2.62333900e-01 1.71140782e+02 5.90888332e-01 9.39647001e-01 1.65204669e+02 -8.9956 -6.1201 0.0009 0.0010 0.0012 8.6468 31.7266 41.4129 43.2134 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 31.5790 41.3668 43.1085 49.9209 51.8762 52.2383 57.4382 61.7674 64.8831 65.5932 67.8401 72.5139 76.4580 79.7767 85.7044 93.3729 130.0806 145.7934 155.7505 166.8099 171.4500 174.3680 176.1343 178.7644 186.6737 190.8810 197.1898 200.6018 210.6436 213.4968 218.1875 221.5351 235.1509 235.7186 238.8771 245.9490 256.3111 257.8115 265.8561 274.8762 278.2943 281.5311 286.4178 287.5782 293.4295 305.5241 368.2958 385.5213 426.6439 430.2282 457.1762 465.4828 474.5853 503.7211 524.4976 539.8627 547.6783 562.8448 576.9289 585.0302 591.4773 607.0975 614.2557 620.9135 647.4228 655.5721 658.5320 680.8993 684.5160 693.8536 708.3926 734.7053 745.0719 748.3800 766.5049 774.3360 783.8177 799.8795 812.5196 826.7358 851.3566 864.1014 873.5918 903.3720 1582.3139 1602.5173 1604.6521 1608.4557 1612.0201 1629.7778 1635.6683 1636.1426 1637.5705 1643.5167 1654.0223 1656.0549 1660.4856 1664.2777 1664.9524 3253.6488 3261.3596 3276.1488 3303.8168 3313.4887 3343.1357 3343.2616 3399.6229 3402.1847 3416.6790 3474.4533 3489.8513 3495.8647 3512.8830 3514.4578 3522.1898 3522.8913 3540.8196 3546.2069 3549.7803 3560.2005 3565.3068 3615.3819 3826.9739 3827.3025 3831.4299 3833.7299 3834.7009 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF69/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/ CONF69 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 1458.6472234741 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) -0.0497365760 PCM SMD-Coulomb. 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3.660684 2.299936 1.782871 2.454060 2.192448 0.981296 0.000000 4.109944 3.770115 4.537871 4.992044 4.354722 5.466768 5.803814 5.057285 4.636976 3.614340 4.466770 4.493843 4.161993 3.797275 3.571187 3.494091 3.938057 4.085416 3.505331 1.766802 2.224274 2.122180 3.370507 4.238048 3.373715 4.792995 4.687862 4.653926 3.100356 3.170666 2.201537 3.247824 3.867725 3.737234 0.986297 1.580295 0.000000 5.456933 6.697891 7.781558 4.302368 4.620800 3.562890 4.450413 3.897097 3.035117 6.486039 7.339929 7.271313 6.560897 4.318304 5.053543 4.133086 2.790388 1.826893 3.051481 5.646050 5.871719 5.124225 4.318612 5.013601 3.627568 2.810580 3.189944 1.843712 2.766347 3.151299 3.010069 3.831975 4.725414 3.354240 4.131064 3.897802 4.605214 0.000000 4.529186 5.782208 6.844305 3.995657 4.167751 3.000543 3.792478 3.495264 2.286293 5.630916 6.502672 6.307541 5.596025 3.580988 4.248043 3.540896 3.111552 2.251550 3.303812 5.051564 5.159751 4.619010 4.044896 4.844865 3.527871 3.123864 3.239026 2.256522 1.792578 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5.451416 5.957652 7.129962 8.049676 6.957258 5.153955 4.419475 5.520065 4.690312 5.367888 4.018203 4.925993 5.185883 4.844537 3.241827 3.705784 3.876434 6.359646 5.742465 7.115177 0.964679 0.000000 0.975818 3.474595 3.667571 3.903949 3.437921 2.905362 2.710280 3.366675 2.254283 3.957037 4.836207 3.121335 2.214678 3.733973 3.604846 4.294861 5.900998 5.397365 5.766301 4.676412 4.277051 4.894415 5.496287 6.422838 5.534931 5.223080 4.639694 4.883717 1.942590 2.374814 2.166109 5.583157 6.376339 5.388708 3.312278 4.112729 3.661250 4.559617 3.608910 4.982475 3.010599 3.845701 0.000000 2.998833 4.651681 4.321704 3.149241 2.262153 4.398284 4.566749 3.427839 3.908511 4.997839 5.909374 4.420712 3.730904 5.281522 5.079731 5.322352 5.407943 5.230785 4.804915 4.106650 4.254810 4.566696 5.604802 6.536634 5.412872 4.206988 3.627682 4.387395 3.321884 3.963436 2.533236 3.763327 4.236195 3.747049 1.736202 2.311314 2.476722 4.993560 4.351336 5.795146 0.985782 1.564016 2.961735 0.000000 0.978650 3.986345 3.328766 3.509369 2.774606 3.556146 3.271943 3.285447 3.180976 4.635633 5.495405 3.168014 2.230877 5.025731 4.750325 5.459912 6.607793 6.201457 6.255958 5.023725 4.732312 5.466727 6.389964 7.338931 6.377015 5.353245 4.609029 5.291631 3.106900 3.685569 2.903569 5.613564 6.241590 5.427168 3.299393 4.105898 3.787336 5.463845 4.605417 6.008714 1.845868 2.523254 1.528571 2.186361 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:-1.2864,-2.8412,.3956;-3.9752,-.5518,-.0491;-3.9876,-2.4842,-1.1897;2.7263,-2.6122,-.3678;1.9414,-2.6224,-.9519;1.5778,-2.4163,2.1921;.9984,-3.1806,2.3019;2.3544,-2.617,.5391;.9766,-1.6896,1.9352;-3.9648,.4286,.0783;-4.8875,.7015,.1503;-3.8716,-2.2655,-.2569;-2.9331,-2.4973,-.0511;-2.0554,1.3724,1.8937;-2.778,1.0381,1.3235;-1.7141,2.1569,1.4169;1.6706,3.2202,.1475;1.8981,2.5598,.8335;1.8906,2.7636,-.6887;-2.1842,1.7862,-1.5991;-2.8553,1.309,-1.0692;-1.8129,2.4469,-.9784;-1.022,3.4481,.3204;-1.2454,4.3793,.4373;-.0345,3.4046,.2538;3.7548,-.0375,-.2855;3.4109,-.9564,-.3617;3.326,.3178,.5191;-.0446,-.3499,1.1966;-.7746,.2365,1.5132;.0174,-.1773,.227;2.3353,1.5191,-1.9849;2.7564,1.6601,-2.8413;2.939,.9333,-1.4615;.0046,.1259,-1.5191;.7852,.6648,-1.7708;-.7877,.7041,-1.6228;2.2511,1.0625,1.8189;1.4231,.5414,1.7111;2.4683,1.0336,2.7586;.3487,-2.5319,-1.8573;.2219,-2.8634,-2.7544;-.9487,-2.0257,.8118;.1763,-1.5618,-1.8884;-.7713,-2.8921,-.435; 0.3121793 0.2644405 0.1960080 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= 7.99D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23002503454 -1147.23002503 1 1.143318813528e+03 -5.628415951614e+03 1.879254803171e+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. PT248.200S Thu Jul 18 12:22:44 2024 -19.13020 -19.12855 -19.12771 -19.12758 -19.12647 -19.12525 -19.12285 -19.12143 -19.11863 -19.11772 -19.11565 -19.11346 -19.11253 -19.11197 -19.11147 -1.03033 -1.02317 -1.02189 -1.01990 -1.01689 -1.01471 -1.01268 -1.01058 -1.00501 -1.00232 -0.99848 -0.99600 -0.99224 -0.98956 -0.98895 -0.54648 -0.54345 -0.54311 -0.53862 -0.53664 -0.53470 -0.53059 -0.52986 -0.52827 -0.52624 -0.52358 -0.52180 -0.51987 -0.51944 -0.51893 -0.44815 -0.43833 -0.43544 -0.42693 -0.42048 -0.40986 -0.40583 -0.39844 -0.39562 -0.39117 -0.38980 -0.38577 -0.37804 -0.37372 -0.36241 -0.32991 -0.32934 -0.32855 -0.32800 -0.32593 -0.32517 -0.32406 -0.32268 -0.32208 -0.31824 -0.31666 -0.31596 -0.31544 -0.31261 -0.31241 -0.00162 0.02659 0.03050 0.03983 0.05689 0.06380 0.06843 0.07528 0.07853 0.09406 0.10146 0.10742 0.10917 0.11349 0.11607 0.12219 0.12890 0.13012 0.13527 0.13990 0.14353 0.15202 0.15411 0.15877 0.16294 0.16505 0.16878 0.17602 0.17975 0.18325 0.18735 0.18906 0.19226 0.20030 0.20246 0.20511 0.21270 0.21783 0.21989 0.22225 0.22499 0.23021 0.23522 0.23577 0.24106 0.24491 0.24604 0.25273 0.25642 0.25949 0.26293 0.26488 0.26809 0.27127 0.27383 0.27841 0.27882 0.28026 0.28739 0.28773 0.29178 0.29341 0.29505 0.29594 0.30128 0.30248 0.30548 0.30903 0.31476 0.31783 0.32349 0.34626 0.35423 0.37256 0.37963 0.38646 0.39311 0.41184 0.43631 0.43797 0.44817 0.45686 0.46203 0.47260 0.47771 0.48771 0.50239 0.51008 0.51254 0.52747 0.53247 0.54450 0.54654 0.54824 0.55836 0.55934 0.56716 0.56812 0.56911 0.58446 0.59759 0.60045 0.60496 0.61297 0.61353 0.62454 0.63259 0.64202 0.65128 0.65246 0.66092 0.66457 0.67325 0.67816 0.68592 0.69199 0.69695 0.72478 0.73840 0.77286 0.93803 0.94903 0.95583 0.96311 0.97155 0.97539 0.97920 0.98828 0.99521 1.00206 1.00547 1.01356 1.01923 1.03048 1.03935 1.04355 1.04485 1.05366 1.06046 1.06262 1.06421 1.07434 1.07615 1.07734 1.08194 1.08612 1.08751 1.09442 1.09840 1.10256 1.10585 1.11341 1.12316 1.12694 1.13040 1.13160 1.13902 1.14821 1.15051 1.15318 1.16769 1.17721 1.19048 1.21241 1.23466 1.25347 1.25438 1.26549 1.27384 1.27804 1.28997 1.29492 1.29965 1.30634 1.31159 1.31644 1.32933 1.33046 1.33744 1.34867 1.35327 1.36381 1.36918 1.37393 1.37803 1.39322 1.39571 1.40031 1.40730 1.41584 1.41893 1.42305 1.44186 1.45016 1.45332 1.46222 1.47904 1.48460 1.49141 1.49807 1.50092 1.51529 1.52550 1.53606 1.54804 1.56211 1.56491 1.57876 1.59347 1.59755 1.60219 1.61005 1.62069 1.62746 1.63715 1.64815 1.66318 1.66703 1.68197 1.68828 1.69075 1.69972 1.71073 1.72492 1.72819 1.73564 1.74025 1.75433 1.76401 1.76893 1.77620 1.78672 1.79407 1.81974 1.82447 1.83558 1.83797 1.86116 1.86446 1.89045 2.02789 2.04392 2.04534 2.04720 2.06192 2.06482 2.06925 2.17307 2.19603 2.20474 2.24259 2.24933 2.27547 2.31379 2.32031 2.32782 2.34319 2.34801 2.36334 2.36492 2.37142 2.37557 2.38147 2.41138 2.41501 2.44266 2.45150 2.46098 2.48538 2.51755 2.55403 2.55535 2.56077 2.57202 2.58402 2.59951 2.63889 2.67742 2.68466 2.69070 2.71382 2.71933 2.71995 2.73394 2.74228 2.74618 2.75871 2.77240 2.77706 2.78049 2.79227 2.80137 2.82274 2.83494 2.85131 2.85972 2.87632 2.89204 2.94041 2.95904 3.06503 3.07131 3.08105 3.08447 3.08926 3.09135 3.09427 3.10177 3.10278 3.10811 3.11207 3.11614 3.12156 3.12863 3.12881 3.13796 3.14681 3.14735 3.14961 3.15566 3.16202 3.16385 3.17115 3.17652 3.18222 3.18873 3.19101 3.19429 3.20666 3.21412 3.30363 3.30660 3.30993 3.31247 3.31543 3.32145 3.32689 3.32882 3.33506 3.35191 3.36154 3.37236 3.38441 3.39148 3.39553 3.68463 3.68830 3.70190 3.70666 3.71480 3.72137 3.72924 3.73320 3.74470 3.74817 3.75775 3.76041 3.77052 3.78307 3.84099 3.91278 3.91480 3.91789 3.92533 3.92633 3.93258 3.93738 3.94008 3.94316 3.95540 3.96275 3.96911 3.97815 3.99247 4.01164 5.00246 5.01041 5.01825 5.02141 5.02643 5.03346 5.03706 5.03939 5.04782 5.05174 5.06275 5.06829 5.08970 5.13766 5.22198 5.37705 5.39540 5.41627 5.42956 5.43284 5.43807 5.44548 5.45114 5.45931 5.46762 5.49547 5.49724 5.52166 5.56465 5.58068 5.65248 5.66193 5.66486 5.67180 5.67403 5.67740 5.67917 5.70065 5.71999 5.74746 5.75560 5.76879 5.78298 5.79476 5.80172 49.88021 49.89947 49.90270 49.90624 49.92003 49.92275 49.92670 49.92814 49.93974 49.94543 49.95435 49.96081 49.96657 49.97750 50.00125 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 -0.746805 0.444736 0.313917 -0.768716 0.380298 -0.696904 0.312641 0.386043 0.365751 -0.793875 0.341883 -0.751880 0.439137 -0.769083 0.389645 0.379018 -0.711823 0.364045 0.356742 -0.758654 0.391797 0.376401 -0.781061 0.352940 0.416048 -0.760758 0.397569 0.366411 -0.830904 0.460989 0.412488 -0.768672 0.359221 0.391174 -0.864929 0.435033 0.443471 -0.734874 0.385436 0.345506 -0.744680 0.349248 0.354286 0.393042 0.378703 -0.00000 -5.5450 2.2143 -3.8140 7.0849 -119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377 -12.9996 -1.7447 14.7443 4.6266 3.8277 11.9377 -192.3302 55.4987 -49.0430 -53.6103 69.8882 -32.2283 56.2661 -27.9325 -21.5620 -33.9574 -3408.7627 -2588.3555 -1029.8821 1.3448 85.6412 -168.5891 94.3749 -27.7693 89.2866 -1228.9079 -697.1394 -551.0241 81.8011 19.7326 173.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.230025 RMSD=1.276e-09 Dipole=-1.8339476,1.2230807,1.7060157 Quadrupole=-6.2250271,-5.0280927,11.2531198,5.0557623,7.2604716,5.7205406 PG=C01 [X(H30O15)] 0 1.6613153545 2.6529525538 -0.2826235444 0 -1.6942599245 3.605232694 0.4259579329 0 -0.0205868052 4.5838181501 1.5559640612 0 3.6970786666 -0.8756528143 0.092801804 0 3.3105937494 -0.2619101465 0.749537426 0 2.7658741748 0.1749344964 -2.3443507006 0 3.083940656 1.0846686632 -2.400638511 0 3.4483928223 -0.4919625419 -0.7741853155 0 1.8446100907 0.2579482648 -2.028378113 0 -2.5161376984 3.0699349029 0.3015138452 0 -3.2509455051 3.6950547468 0.3194304271 0 -0.1921584426 4.4406627699 0.6170192018 0 0.5015027429 3.8017662073 0.3212712083 0 -2.3667912114 1.1048927501 -1.685538142 0 -2.4489066195 1.8452485309 -1.0497313953 0 -2.8110086297 0.3537572745 -1.2410733432 0 -1.7874093052 -3.1480831432 -0.2988920101 0 -1.1488343105 -2.9222825303 -1.0058054115 0 -1.2391457981 -3.1470557935 0.5107632696 0 -2.589683959 0.7115880939 1.8048285618 0 -2.5851781305 1.573555871 1.3401751758 0 -2.9748289331 0.0893480516 1.1536212936 0 -3.4540002484 -1.015708199 -0.2116204056 0 -4.3614724461 -1.3301655149 -0.3033954619 0 -2.8761743047 -1.8199514092 -0.240364755 0 2.0978874976 -3.1355268628 -0.0790726692 0 2.6838884298 -2.3519431589 0.0266155884 0 1.5224540306 -2.9095043099 -0.8375390097 0 0.2082289474 0.3175918354 -1.1906385342 0 -0.697567056 0.6296443514 -1.4336392027 0 0.1512204893 0.0952835188 -0.2308865153 0 0.1162965545 -2.9381431038 1.7540283621 0 0.2751248041 -3.4333918869 2.5665424935 0 0.9063415058 -3.079449981 1.173155147 0 -0.0127526302 -0.1970836408 1.509381824 0 -0.0246910004 -1.162126147 1.6868420974 0 -0.9223174874 0.138483121 1.6906795997 0 0.2419382725 -2.3195254389 -2.025595718 0 0.2330187297 -1.3528370021 -1.840551817 0 0.3322860297 -2.410861871 -2.9819178471 0 2.4176616918 0.9445241268 1.8040097586 0 2.6757346894 1.1612210617 2.7079160566 0 1.1396489947 1.9579200191 -0.7264877759 0 1.5136631265 0.5546846379 1.8547749844 0 2.0304384606 2.1864757138 0.494489129 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:1.6613,2.653,-.2826;-1.6943,3.6052,.426;-.0206,4.5838,1.556;3.6971,-.8757,.0928;3.3106,-.2619,.7495;2.7659,.1749,-2.3444;3.0839,1.0847,-2.4006;3.4484,-.492,-.7742;1.8446,.2579,-2.0284;-2.5161,3.0699,.3015;-3.2509,3.6951,.3194;-.1922,4.4407,.617;.5015,3.8018,.3213;-2.3668,1.1049,-1.6855;-2.4489,1.8452,-1.0497;-2.811,.3538,-1.2411;-1.7874,-3.1481,-.2989;-1.1488,-2.9223,-1.0058;-1.2391,-3.1471,.5108;-2.5897,.7116,1.8048;-2.5852,1.5736,1.3402;-2.9748,.0893,1.1536;-3.454,-1.0157,-.2116;-4.3615,-1.3302,-.3034;-2.8762,-1.82,-.2404;2.0979,-3.1355,-.0791;2.6839,-2.3519,.0266;1.5225,-2.9095,-.8375;.2082,.3176,-1.1906;-.6976,.6296,-1.4336;.1512,.0953,-.2309;.1163,-2.9381,1.754;.2751,-3.4334,2.5665;.9063,-3.0795,1.1732;-.0128,-.1971,1.5094;-.0247,-1.1621,1.6868;-.9223,.1385,1.6907;.2419,-2.3195,-2.0256;.233,-1.3528,-1.8406;.3323,-2.4109,-2.9819;2.4177,.9445,1.804;2.6757,1.1612,2.7079;1.1396,1.9579,-.7265;1.5137,.5547,1.8548;2.0304,2.1865,.4945; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF69/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/ CONF69 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 1458.6472234741 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) -0.0497365760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.559327 0.000000 3.152371 2.244042 0.000000 4.091006 7.018252 6.765183 0.000000 3.504554 6.333092 5.935332 0.978444 0.000000 3.407542 6.271710 6.512686 2.812577 3.171702 0.000000 2.994890 6.097056 6.126732 3.230487 3.433403 0.965376 0.000000 3.650448 6.683878 6.574722 0.980168 1.547140 1.837390 2.294328 0.000000 2.969394 5.454510 5.919427 3.035802 3.183736 0.977475 1.535573 2.169674 0.000000 4.238656 0.988693 3.176989 7.363103 6.727014 6.578851 6.527158 7.029926 5.687863 0.000000 5.057544 1.562910 3.571293 8.319722 7.674396 7.462513 7.371816 7.975478 6.579559 0.964903 0.000000 2.727752 1.729380 0.965167 6.607888 5.865239 5.976295 5.576897 6.286482 5.351790 2.716490 3.162383 0.000000 1.740582 2.207025 1.551982 5.669405 4.958616 5.038534 4.632537 5.321681 4.459085 3.105177 3.753966 0.988343 0.000000 4.537654 3.341020 5.302352 6.622354 6.326962 5.257672 5.497477 6.098924 4.309380 2.798584 3.392723 4.599800 4.418995 0.000000 4.258493 2.417580 4.492900 6.817758 6.391348 5.626715 5.745940 6.349537 4.680978 1.824895 2.437140 3.821929 3.796383 0.979347 0.000000 5.119239 3.820761 5.788202 6.756173 6.466498 5.687778 6.052210 6.333509 4.722691 3.137538 3.713891 5.197469 5.030151 0.979328 1.546698 0.000000 6.748776 6.792743 8.145210 5.949535 5.951372 5.996561 6.787015 5.890204 5.271028 6.289299 7.025155 7.808507 7.343305 4.510685 5.092612 3.768069 0.000000 6.285155 6.704915 8.011064 5.373872 5.481360 5.168114 5.993129 5.205247 4.485558 6.283731 7.068541 7.600115 7.049651 4.261877 4.941808 3.681115 0.979025 0.000000 6.533164 6.768140 7.895805 5.449796 5.392700 5.935274 6.713630 5.538378 5.248890 6.350234 7.134313 7.660349 7.166023 4.916746 5.368591 4.218457 0.977822 1.535793 0.000000 5.118334 3.328100 4.653639 6.706247 6.072447 6.796005 7.072140 6.675194 5.878965 2.797707 3.397756 4.589664 4.615797 3.519521 3.074657 3.074825 4.468372 4.814637 4.288087 0.000000 4.672396 2.399425 3.960476 6.857209 6.203057 6.645723 6.809670 6.718695 5.718479 1.822837 2.446615 3.803919 3.940899 3.069573 2.409158 2.863870 5.061309 5.270604 4.978343 0.979240 0.000000 5.488962 3.811928 5.393486 6.824289 6.308186 6.723006 7.094513 6.731429 5.777589 3.133749 3.711231 5.192797 5.153614 3.076015 2.866103 2.414811 3.741754 4.131259 3.728293 0.979587 1.545802 0.000000 6.295281 4.985608 6.802013 7.158926 6.873992 6.682291 7.207500 6.945057 5.744396 4.223195 4.744948 6.410791 6.256040 2.802036 3.146064 1.829931 2.707797 3.095084 3.157540 2.792250 3.141212 1.820615 0.000000 7.220778 5.657220 7.568072 8.081077 7.817316 7.565044 8.103334 7.868813 6.634239 4.809580 5.184016 7.178635 7.097567 3.437816 3.781293 2.473616 3.151293 3.653664 3.703089 3.428207 3.779966 2.461848 0.964786 0.000000 6.371614 5.592274 7.238055 6.649087 6.456276 6.343425 6.973275 6.484494 5.458980 4.932975 5.555998 6.865445 6.582389 3.301925 3.777740 2.393883 1.718362 2.187404 2.237244 3.267045 3.754820 2.366084 0.990715 1.565239 0.000000 5.808487 7.750695 8.170041 2.773803 3.227216 4.066552 4.916505 3.048849 3.921685 7.742211 8.684795 7.945282 7.129850 6.363587 6.813489 6.133727 3.891530 3.383121 3.388780 6.350016 6.791232 6.136107 5.944296 6.710662 5.147625 0.000000 5.117643 7.403756 7.599860 1.791750 2.298611 3.466023 4.226335 2.164550 3.426211 7.517486 8.477864 7.399981 6.535883 6.355356 6.717181 6.254738 4.553273 4.010105 4.031972 6.352781 6.700600 6.265072 6.286172 7.126714 5.591833 0.984160 0.000000 5.591792 7.374651 8.016216 3.119468 3.567353 3.651074 4.564530 3.091563 3.399211 7.304886 8.230682 7.686390 6.886678 5.653381 6.198742 5.439726 3.361883 2.676613 3.082334 6.083099 6.458553 5.760502 5.361281 6.115571 4.570741 0.978510 1.551312 0.000000 2.896526 4.128127 5.079062 3.904244 3.704696 2.809440 3.212822 3.365631 1.839323 4.150191 5.064924 4.519696 3.809377 2.737791 3.068218 3.019875 4.097400 3.517466 4.122311 4.117812 3.973108 3.959736 4.018468 4.938064 3.871131 4.090283 3.838882 3.502287 0.000000 3.314052 3.647688 5.003151 4.889668 4.650428 3.609928 3.929623 4.345327 2.637146 3.503280 4.357721 4.357121 3.818355 1.753746 2.166165 2.140054 4.092265 3.605949 4.282228 3.751599 3.485411 3.488805 3.434886 4.306101 3.488661 4.881181 4.738824 4.220119 0.988379 0.000000 2.970645 4.019575 4.834180 3.690610 3.327230 3.362958 3.779888 3.392842 2.474875 4.030732 4.983567 4.440628 3.763720 3.078263 3.239374 3.140396 3.779198 3.375848 3.604986 3.469369 3.484451 3.418930 3.772571 4.733029 3.582364 3.775009 3.531237 3.358133 0.986810 1.566077 0.000000 6.147795 6.917923 7.525813 4.453711 4.286579 5.788629 6.500091 4.845465 5.244870 6.718371 7.575995 7.472263 6.901272 5.860246 6.109187 5.326946 2.807606 3.036032 1.851101 4.543726 5.274909 4.368209 4.506279 5.183532 3.766011 2.706644 3.149621 2.948613 4.390823 4.853113 3.625298 0.000000 6.861695 7.615958 8.086060 4.936719 4.751197 6.583367 7.278407 5.466452 6.099391 7.430664 8.264226 8.125253 7.578918 6.756918 6.954267 6.193921 3.542056 3.879505 2.569286 5.095900 5.895323 4.996823 5.241160 5.844496 4.518031 3.226526 3.663728 3.663067 5.309497 5.784103 4.504721 0.964716 0.000000 5.962358 7.211547 7.728610 3.716463 3.728057 5.140207 5.903713 4.116947 4.718940 7.091407 7.994110 7.620242 6.945555 6.032765 6.360155 5.606612 3.070493 2.999386 2.246430 5.195496 5.819714 5.010504 5.018886 5.743698 4.229870 1.729451 2.236849 2.109826 4.196996 4.808875 3.552531 0.990733 1.570108 0.000000 3.759853 4.296380 4.781135 4.028648 3.409721 4.765545 5.149821 4.157061 4.021517 4.289440 5.201021 4.726224 4.203197 4.176620 4.081057 3.962154 3.889429 3.878603 3.347180 2.748372 3.127486 2.997083 3.933723 4.845761 3.727532 3.951258 3.756846 3.901554 2.757505 3.132702 1.772258 2.754980 3.416746 3.043981 0.000000 4.612617 5.206246 5.747436 4.058892 3.579533 5.081880 5.605281 4.309070 4.394742 5.102625 5.989219 5.706471 5.175122 4.690177 4.733916 4.316730 3.315772 3.407668 2.607299 3.178666 3.763008 3.248665 3.922469 4.774616 3.503972 3.393833 3.392406 3.437948 3.244027 3.660684 2.299936 1.782871 2.454060 2.192448 0.981296 0.000000 4.109944 3.770115 4.537871 4.992044 4.354722 5.466768 5.803814 5.057285 4.636976 3.614340 4.466770 4.493843 4.161993 3.797275 3.571187 3.494091 3.938057 4.085416 3.505331 1.766802 2.224274 2.122180 3.370507 4.238048 3.373715 4.792995 4.687862 4.653926 3.100356 3.170666 2.201537 3.247824 3.867725 3.737234 0.986297 1.580295 0.000000 5.456933 6.697891 7.781558 4.302368 4.620800 3.562890 4.450413 3.897097 3.035117 6.486039 7.339929 7.271313 6.560897 4.318304 5.053543 4.133086 2.790388 1.826893 3.051481 5.646050 5.871719 5.124225 4.318612 5.013601 3.627568 2.810580 3.189944 1.843712 2.766347 3.151299 3.010069 3.831975 4.725414 3.354240 4.131064 3.897802 4.605214 0.000000 4.529186 5.782208 6.844305 3.995657 4.167751 3.000543 3.792478 3.495264 2.286293 5.630916 6.502672 6.307541 5.596025 3.580988 4.248043 3.540896 3.111552 2.251550 3.303812 5.051564 5.159751 4.619010 4.044896 4.844865 3.527871 3.123864 3.239026 2.256522 1.792578 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5.451416 5.957652 7.129962 8.049676 6.957258 5.153955 4.419475 5.520065 4.690312 5.367888 4.018203 4.925993 5.185883 4.844537 3.241827 3.705784 3.876434 6.359646 5.742465 7.115177 0.964679 0.000000 0.975818 3.474595 3.667571 3.903949 3.437921 2.905362 2.710280 3.366675 2.254283 3.957037 4.836207 3.121335 2.214678 3.733973 3.604846 4.294861 5.900998 5.397365 5.766301 4.676412 4.277051 4.894415 5.496287 6.422838 5.534931 5.223080 4.639694 4.883717 1.942590 2.374814 2.166109 5.583157 6.376339 5.388708 3.312278 4.112729 3.661250 4.559617 3.608910 4.982475 3.010599 3.845701 0.000000 2.998833 4.651681 4.321704 3.149241 2.262153 4.398284 4.566749 3.427839 3.908511 4.997839 5.909374 4.420712 3.730904 5.281522 5.079731 5.322352 5.407943 5.230785 4.804915 4.106650 4.254810 4.566696 5.604802 6.536634 5.412872 4.206988 3.627682 4.387395 3.321884 3.963436 2.533236 3.763327 4.236195 3.747049 1.736202 2.311314 2.476722 4.993560 4.351336 5.795146 0.985782 1.564016 2.961735 0.000000 0.978650 3.986345 3.328766 3.509369 2.774606 3.556146 3.271943 3.285447 3.180976 4.635633 5.495405 3.168014 2.230877 5.025731 4.750325 5.459912 6.607793 6.201457 6.255958 5.023725 4.732312 5.466727 6.389964 7.338931 6.377015 5.353245 4.609029 5.291631 3.106900 3.685569 2.903569 5.613564 6.241590 5.427168 3.299393 4.105898 3.787336 5.463845 4.605417 6.008714 1.845868 2.523254 1.528571 2.186361 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:-1.2864,-2.8412,.3956;-3.9752,-.5518,-.0491;-3.9876,-2.4842,-1.1897;2.7263,-2.6122,-.3678;1.9414,-2.6224,-.9519;1.5778,-2.4163,2.1921;.9984,-3.1806,2.3019;2.3544,-2.617,.5391;.9766,-1.6896,1.9352;-3.9648,.4286,.0783;-4.8875,.7015,.1503;-3.8716,-2.2655,-.2569;-2.9331,-2.4973,-.0511;-2.0554,1.3724,1.8937;-2.778,1.0381,1.3235;-1.7141,2.1569,1.4169;1.6706,3.2202,.1475;1.8981,2.5598,.8335;1.8906,2.7636,-.6887;-2.1842,1.7862,-1.5991;-2.8553,1.309,-1.0692;-1.8129,2.4469,-.9784;-1.022,3.4481,.3204;-1.2454,4.3793,.4373;-.0345,3.4046,.2538;3.7548,-.0375,-.2855;3.4109,-.9564,-.3617;3.326,.3178,.5191;-.0446,-.3499,1.1966;-.7746,.2365,1.5132;.0174,-.1773,.227;2.3353,1.5191,-1.9849;2.7564,1.6601,-2.8413;2.939,.9333,-1.4615;.0046,.1259,-1.5191;.7852,.6648,-1.7708;-.7877,.7041,-1.6228;2.2511,1.0625,1.8189;1.4231,.5414,1.7111;2.4683,1.0336,2.7586;.3487,-2.5319,-1.8573;.2219,-2.8634,-2.7544;-.9487,-2.0257,.8118;.1763,-1.5618,-1.8884;-.7713,-2.8921,-.435; 0.3121793 0.2644405 0.1960080 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= 7.99D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23002503454 -1147.23002503 1 1.143318813528e+03 -5.628415951614e+03 1.879254803171e+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. PT15631.700S Thu Jul 18 12:40:11 2024 -19.13020 -19.12855 -19.12771 -19.12758 -19.12647 -19.12525 -19.12285 -19.12143 -19.11863 -19.11772 -19.11565 -19.11346 -19.11253 -19.11197 -19.11147 -1.03033 -1.02317 -1.02189 -1.01990 -1.01689 -1.01471 -1.01268 -1.01058 -1.00501 -1.00232 -0.99848 -0.99600 -0.99224 -0.98956 -0.98895 -0.54648 -0.54345 -0.54311 -0.53862 -0.53664 -0.53470 -0.53059 -0.52986 -0.52827 -0.52624 -0.52358 -0.52180 -0.51987 -0.51944 -0.51893 -0.44815 -0.43833 -0.43544 -0.42693 -0.42048 -0.40986 -0.40583 -0.39844 -0.39562 -0.39117 -0.38980 -0.38577 -0.37804 -0.37372 -0.36241 -0.32991 -0.32934 -0.32855 -0.32800 -0.32593 -0.32517 -0.32406 -0.32268 -0.32208 -0.31824 -0.31666 -0.31596 -0.31544 -0.31261 -0.31241 -0.00162 0.02659 0.03050 0.03983 0.05689 0.06380 0.06843 0.07528 0.07853 0.09406 0.10146 0.10742 0.10917 0.11349 0.11607 0.12219 0.12890 0.13012 0.13527 0.13990 0.14353 0.15202 0.15411 0.15877 0.16294 0.16505 0.16878 0.17602 0.17975 0.18325 0.18735 0.18906 0.19226 0.20030 0.20246 0.20511 0.21270 0.21783 0.21989 0.22225 0.22499 0.23021 0.23522 0.23577 0.24106 0.24491 0.24604 0.25273 0.25642 0.25949 0.26293 0.26488 0.26809 0.27127 0.27383 0.27841 0.27882 0.28026 0.28739 0.28773 0.29178 0.29341 0.29505 0.29594 0.30128 0.30248 0.30548 0.30903 0.31476 0.31783 0.32349 0.34626 0.35423 0.37256 0.37963 0.38646 0.39311 0.41184 0.43631 0.43797 0.44817 0.45686 0.46203 0.47260 0.47771 0.48771 0.50239 0.51008 0.51254 0.52747 0.53247 0.54450 0.54654 0.54824 0.55836 0.55934 0.56716 0.56812 0.56911 0.58446 0.59759 0.60045 0.60496 0.61297 0.61353 0.62454 0.63259 0.64202 0.65128 0.65246 0.66092 0.66457 0.67325 0.67816 0.68592 0.69199 0.69695 0.72478 0.73840 0.77286 0.93803 0.94903 0.95583 0.96311 0.97155 0.97539 0.97920 0.98828 0.99521 1.00206 1.00547 1.01356 1.01923 1.03048 1.03935 1.04355 1.04485 1.05366 1.06046 1.06262 1.06421 1.07434 1.07615 1.07734 1.08194 1.08612 1.08751 1.09442 1.09840 1.10256 1.10585 1.11341 1.12316 1.12694 1.13040 1.13160 1.13902 1.14821 1.15051 1.15318 1.16769 1.17721 1.19048 1.21241 1.23466 1.25347 1.25438 1.26549 1.27384 1.27804 1.28997 1.29492 1.29965 1.30634 1.31159 1.31644 1.32933 1.33046 1.33744 1.34867 1.35327 1.36381 1.36918 1.37393 1.37803 1.39322 1.39571 1.40031 1.40730 1.41584 1.41893 1.42305 1.44186 1.45016 1.45332 1.46222 1.47904 1.48460 1.49141 1.49807 1.50092 1.51529 1.52550 1.53606 1.54804 1.56211 1.56491 1.57876 1.59347 1.59755 1.60219 1.61005 1.62069 1.62746 1.63715 1.64815 1.66318 1.66703 1.68197 1.68828 1.69075 1.69972 1.71073 1.72492 1.72819 1.73564 1.74025 1.75433 1.76401 1.76893 1.77620 1.78672 1.79407 1.81974 1.82447 1.83558 1.83797 1.86116 1.86446 1.89045 2.02789 2.04392 2.04534 2.04720 2.06192 2.06482 2.06925 2.17307 2.19603 2.20474 2.24259 2.24933 2.27547 2.31379 2.32031 2.32782 2.34319 2.34801 2.36334 2.36492 2.37142 2.37557 2.38147 2.41138 2.41501 2.44266 2.45150 2.46098 2.48538 2.51755 2.55403 2.55535 2.56077 2.57202 2.58402 2.59951 2.63889 2.67742 2.68466 2.69070 2.71382 2.71933 2.71995 2.73394 2.74228 2.74618 2.75871 2.77240 2.77706 2.78049 2.79227 2.80137 2.82274 2.83494 2.85131 2.85972 2.87632 2.89204 2.94041 2.95904 3.06503 3.07131 3.08105 3.08447 3.08926 3.09135 3.09427 3.10177 3.10278 3.10811 3.11207 3.11614 3.12156 3.12863 3.12881 3.13796 3.14681 3.14735 3.14961 3.15566 3.16202 3.16385 3.17115 3.17652 3.18222 3.18873 3.19101 3.19429 3.20666 3.21412 3.30363 3.30660 3.30993 3.31247 3.31543 3.32145 3.32689 3.32882 3.33506 3.35191 3.36154 3.37236 3.38441 3.39148 3.39553 3.68463 3.68830 3.70190 3.70666 3.71480 3.72137 3.72924 3.73320 3.74470 3.74817 3.75775 3.76041 3.77052 3.78307 3.84099 3.91278 3.91480 3.91789 3.92533 3.92633 3.93258 3.93738 3.94008 3.94316 3.95540 3.96275 3.96911 3.97815 3.99247 4.01164 5.00246 5.01041 5.01825 5.02141 5.02643 5.03346 5.03706 5.03939 5.04782 5.05174 5.06275 5.06829 5.08970 5.13766 5.22198 5.37705 5.39540 5.41627 5.42956 5.43284 5.43807 5.44548 5.45114 5.45931 5.46762 5.49547 5.49724 5.52166 5.56465 5.58068 5.65248 5.66193 5.66486 5.67180 5.67403 5.67740 5.67917 5.70065 5.71999 5.74746 5.75560 5.76879 5.78298 5.79476 5.80172 49.88021 49.89947 49.90270 49.90624 49.92003 49.92275 49.92670 49.92814 49.93974 49.94543 49.95435 49.96081 49.96657 49.97750 50.00125 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 -0.746805 0.444736 0.313917 -0.768716 0.380298 -0.696904 0.312641 0.386043 0.365751 -0.793875 0.341883 -0.751880 0.439137 -0.769083 0.389645 0.379018 -0.711823 0.364045 0.356742 -0.758654 0.391797 0.376401 -0.781061 0.352940 0.416048 -0.760758 0.397569 0.366411 -0.830904 0.460989 0.412488 -0.768672 0.359221 0.391174 -0.864929 0.435033 0.443471 -0.734874 0.385436 0.345506 -0.744680 0.349248 0.354286 0.393042 0.378703 -0.00000 -5.5450 2.2143 -3.8140 7.0849 -119.8347 -108.5799 -92.0908 4.6266 3.8277 11.9377 -12.9996 -1.7447 14.7443 4.6266 3.8277 11.9377 -192.3302 55.4987 -49.0430 -53.6103 69.8882 -32.2283 56.2661 -27.9325 -21.5620 -33.9574 -3408.7627 -2588.3555 -1029.8821 1.3448 85.6412 -168.5891 94.3749 -27.7693 89.2866 -1228.9079 -697.1394 -551.0241 81.8011 19.7326 173.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.230025 RMSD=1.276e-09 Dipole=-1.8339476,1.2230807,1.7060157 Quadrupole=-6.2250271,-5.0280927,11.2531198,5.0557623,7.2604716,5.7205406 PG=C01 [X(H30O15)] 0 1.6613153545 2.6529525538 -0.2826235444 0 -1.6942599245 3.605232694 0.4259579329 0 -0.0205868052 4.5838181501 1.5559640612 0 3.6970786666 -0.8756528143 0.092801804 0 3.3105937494 -0.2619101465 0.749537426 0 2.7658741748 0.1749344964 -2.3443507006 0 3.083940656 1.0846686632 -2.400638511 0 3.4483928223 -0.4919625419 -0.7741853155 0 1.8446100907 0.2579482648 -2.028378113 0 -2.5161376984 3.0699349029 0.3015138452 0 -3.2509455051 3.6950547468 0.3194304271 0 -0.1921584426 4.4406627699 0.6170192018 0 0.5015027429 3.8017662073 0.3212712083 0 -2.3667912114 1.1048927501 -1.685538142 0 -2.4489066195 1.8452485309 -1.0497313953 0 -2.8110086297 0.3537572745 -1.2410733432 0 -1.7874093052 -3.1480831432 -0.2988920101 0 -1.1488343105 -2.9222825303 -1.0058054115 0 -1.2391457981 -3.1470557935 0.5107632696 0 -2.589683959 0.7115880939 1.8048285618 0 -2.5851781305 1.573555871 1.3401751758 0 -2.9748289331 0.0893480516 1.1536212936 0 -3.4540002484 -1.015708199 -0.2116204056 0 -4.3614724461 -1.3301655149 -0.3033954619 0 -2.8761743047 -1.8199514092 -0.240364755 0 2.0978874976 -3.1355268628 -0.0790726692 0 2.6838884298 -2.3519431589 0.0266155884 0 1.5224540306 -2.9095043099 -0.8375390097 0 0.2082289474 0.3175918354 -1.1906385342 0 -0.697567056 0.6296443514 -1.4336392027 0 0.1512204893 0.0952835188 -0.2308865153 0 0.1162965545 -2.9381431038 1.7540283621 0 0.2751248041 -3.4333918869 2.5665424935 0 0.9063415058 -3.079449981 1.173155147 0 -0.0127526302 -0.1970836408 1.509381824 0 -0.0246910004 -1.162126147 1.6868420974 0 -0.9223174874 0.138483121 1.6906795997 0 0.2419382725 -2.3195254389 -2.025595718 0 0.2330187297 -1.3528370021 -1.840551817 0 0.3322860297 -2.410861871 -2.9819178471 0 2.4176616918 0.9445241268 1.8040097586 0 2.6757346894 1.1612210617 2.7079160566 0 1.1396489947 1.9579200191 -0.7264877759 0 1.5136631265 0.5546846379 1.8547749844 0 2.0304384606 2.1864757138 0.494489129 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:1.6613,2.653,-.2826;-1.6943,3.6052,.426;-.0206,4.5838,1.556;3.6971,-.8757,.0928;3.3106,-.2619,.7495;2.7659,.1749,-2.3444;3.0839,1.0847,-2.4006;3.4484,-.492,-.7742;1.8446,.2579,-2.0284;-2.5161,3.0699,.3015;-3.2509,3.6951,.3194;-.1922,4.4407,.617;.5015,3.8018,.3213;-2.3668,1.1049,-1.6855;-2.4489,1.8452,-1.0497;-2.811,.3538,-1.2411;-1.7874,-3.1481,-.2989;-1.1488,-2.9223,-1.0058;-1.2391,-3.1471,.5108;-2.5897,.7116,1.8048;-2.5852,1.5736,1.3402;-2.9748,.0893,1.1536;-3.454,-1.0157,-.2116;-4.3615,-1.3302,-.3034;-2.8762,-1.82,-.2404;2.0979,-3.1355,-.0791;2.6839,-2.3519,.0266;1.5225,-2.9095,-.8375;.2082,.3176,-1.1906;-.6976,.6296,-1.4336;.1512,.0953,-.2309;.1163,-2.9381,1.754;.2751,-3.4334,2.5665;.9063,-3.0795,1.1732;-.0128,-.1971,1.5094;-.0247,-1.1621,1.6868;-.9223,.1385,1.6907;.2419,-2.3195,-2.0256;.233,-1.3528,-1.8406;.3323,-2.4109,-2.9819;2.4177,.9445,1.804;2.6757,1.1612,2.7079;1.1396,1.9579,-.7265;1.5137,.5547,1.8548;2.0304,2.1865,.4945; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF69/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/ CONF69 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 1458.6472234741 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) -0.0497365760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.559327 0.000000 3.152371 2.244042 0.000000 4.091006 7.018252 6.765183 0.000000 3.504554 6.333092 5.935332 0.978444 0.000000 3.407542 6.271710 6.512686 2.812577 3.171702 0.000000 2.994890 6.097056 6.126732 3.230487 3.433403 0.965376 0.000000 3.650448 6.683878 6.574722 0.980168 1.547140 1.837390 2.294328 0.000000 2.969394 5.454510 5.919427 3.035802 3.183736 0.977475 1.535573 2.169674 0.000000 4.238656 0.988693 3.176989 7.363103 6.727014 6.578851 6.527158 7.029926 5.687863 0.000000 5.057544 1.562910 3.571293 8.319722 7.674396 7.462513 7.371816 7.975478 6.579559 0.964903 0.000000 2.727752 1.729380 0.965167 6.607888 5.865239 5.976295 5.576897 6.286482 5.351790 2.716490 3.162383 0.000000 1.740582 2.207025 1.551982 5.669405 4.958616 5.038534 4.632537 5.321681 4.459085 3.105177 3.753966 0.988343 0.000000 4.537654 3.341020 5.302352 6.622354 6.326962 5.257672 5.497477 6.098924 4.309380 2.798584 3.392723 4.599800 4.418995 0.000000 4.258493 2.417580 4.492900 6.817758 6.391348 5.626715 5.745940 6.349537 4.680978 1.824895 2.437140 3.821929 3.796383 0.979347 0.000000 5.119239 3.820761 5.788202 6.756173 6.466498 5.687778 6.052210 6.333509 4.722691 3.137538 3.713891 5.197469 5.030151 0.979328 1.546698 0.000000 6.748776 6.792743 8.145210 5.949535 5.951372 5.996561 6.787015 5.890204 5.271028 6.289299 7.025155 7.808507 7.343305 4.510685 5.092612 3.768069 0.000000 6.285155 6.704915 8.011064 5.373872 5.481360 5.168114 5.993129 5.205247 4.485558 6.283731 7.068541 7.600115 7.049651 4.261877 4.941808 3.681115 0.979025 0.000000 6.533164 6.768140 7.895805 5.449796 5.392700 5.935274 6.713630 5.538378 5.248890 6.350234 7.134313 7.660349 7.166023 4.916746 5.368591 4.218457 0.977822 1.535793 0.000000 5.118334 3.328100 4.653639 6.706247 6.072447 6.796005 7.072140 6.675194 5.878965 2.797707 3.397756 4.589664 4.615797 3.519521 3.074657 3.074825 4.468372 4.814637 4.288087 0.000000 4.672396 2.399425 3.960476 6.857209 6.203057 6.645723 6.809670 6.718695 5.718479 1.822837 2.446615 3.803919 3.940899 3.069573 2.409158 2.863870 5.061309 5.270604 4.978343 0.979240 0.000000 5.488962 3.811928 5.393486 6.824289 6.308186 6.723006 7.094513 6.731429 5.777589 3.133749 3.711231 5.192797 5.153614 3.076015 2.866103 2.414811 3.741754 4.131259 3.728293 0.979587 1.545802 0.000000 6.295281 4.985608 6.802013 7.158926 6.873992 6.682291 7.207500 6.945057 5.744396 4.223195 4.744948 6.410791 6.256040 2.802036 3.146064 1.829931 2.707797 3.095084 3.157540 2.792250 3.141212 1.820615 0.000000 7.220778 5.657220 7.568072 8.081077 7.817316 7.565044 8.103334 7.868813 6.634239 4.809580 5.184016 7.178635 7.097567 3.437816 3.781293 2.473616 3.151293 3.653664 3.703089 3.428207 3.779966 2.461848 0.964786 0.000000 6.371614 5.592274 7.238055 6.649087 6.456276 6.343425 6.973275 6.484494 5.458980 4.932975 5.555998 6.865445 6.582389 3.301925 3.777740 2.393883 1.718362 2.187404 2.237244 3.267045 3.754820 2.366084 0.990715 1.565239 0.000000 5.808487 7.750695 8.170041 2.773803 3.227216 4.066552 4.916505 3.048849 3.921685 7.742211 8.684795 7.945282 7.129850 6.363587 6.813489 6.133727 3.891530 3.383121 3.388780 6.350016 6.791232 6.136107 5.944296 6.710662 5.147625 0.000000 5.117643 7.403756 7.599860 1.791750 2.298611 3.466023 4.226335 2.164550 3.426211 7.517486 8.477864 7.399981 6.535883 6.355356 6.717181 6.254738 4.553273 4.010105 4.031972 6.352781 6.700600 6.265072 6.286172 7.126714 5.591833 0.984160 0.000000 5.591792 7.374651 8.016216 3.119468 3.567353 3.651074 4.564530 3.091563 3.399211 7.304886 8.230682 7.686390 6.886678 5.653381 6.198742 5.439726 3.361883 2.676613 3.082334 6.083099 6.458553 5.760502 5.361281 6.115571 4.570741 0.978510 1.551312 0.000000 2.896526 4.128127 5.079062 3.904244 3.704696 2.809440 3.212822 3.365631 1.839323 4.150191 5.064924 4.519696 3.809377 2.737791 3.068218 3.019875 4.097400 3.517466 4.122311 4.117812 3.973108 3.959736 4.018468 4.938064 3.871131 4.090283 3.838882 3.502287 0.000000 3.314052 3.647688 5.003151 4.889668 4.650428 3.609928 3.929623 4.345327 2.637146 3.503280 4.357721 4.357121 3.818355 1.753746 2.166165 2.140054 4.092265 3.605949 4.282228 3.751599 3.485411 3.488805 3.434886 4.306101 3.488661 4.881181 4.738824 4.220119 0.988379 0.000000 2.970645 4.019575 4.834180 3.690610 3.327230 3.362958 3.779888 3.392842 2.474875 4.030732 4.983567 4.440628 3.763720 3.078263 3.239374 3.140396 3.779198 3.375848 3.604986 3.469369 3.484451 3.418930 3.772571 4.733029 3.582364 3.775009 3.531237 3.358133 0.986810 1.566077 0.000000 6.147795 6.917923 7.525813 4.453711 4.286579 5.788629 6.500091 4.845465 5.244870 6.718371 7.575995 7.472263 6.901272 5.860246 6.109187 5.326946 2.807606 3.036032 1.851101 4.543726 5.274909 4.368209 4.506279 5.183532 3.766011 2.706644 3.149621 2.948613 4.390823 4.853113 3.625298 0.000000 6.861695 7.615958 8.086060 4.936719 4.751197 6.583367 7.278407 5.466452 6.099391 7.430664 8.264226 8.125253 7.578918 6.756918 6.954267 6.193921 3.542056 3.879505 2.569286 5.095900 5.895323 4.996823 5.241160 5.844496 4.518031 3.226526 3.663728 3.663067 5.309497 5.784103 4.504721 0.964716 0.000000 5.962358 7.211547 7.728610 3.716463 3.728057 5.140207 5.903713 4.116947 4.718940 7.091407 7.994110 7.620242 6.945555 6.032765 6.360155 5.606612 3.070493 2.999386 2.246430 5.195496 5.819714 5.010504 5.018886 5.743698 4.229870 1.729451 2.236849 2.109826 4.196996 4.808875 3.552531 0.990733 1.570108 0.000000 3.759853 4.296380 4.781135 4.028648 3.409721 4.765545 5.149821 4.157061 4.021517 4.289440 5.201021 4.726224 4.203197 4.176620 4.081057 3.962154 3.889429 3.878603 3.347180 2.748372 3.127486 2.997083 3.933723 4.845761 3.727532 3.951258 3.756846 3.901554 2.757505 3.132702 1.772258 2.754980 3.416746 3.043981 0.000000 4.612617 5.206246 5.747436 4.058892 3.579533 5.081880 5.605281 4.309070 4.394742 5.102625 5.989219 5.706471 5.175122 4.690177 4.733916 4.316730 3.315772 3.407668 2.607299 3.178666 3.763008 3.248665 3.922469 4.774616 3.503972 3.393833 3.392406 3.437948 3.244027 3.660684 2.299936 1.782871 2.454060 2.192448 0.981296 0.000000 4.109944 3.770115 4.537871 4.992044 4.354722 5.466768 5.803814 5.057285 4.636976 3.614340 4.466770 4.493843 4.161993 3.797275 3.571187 3.494091 3.938057 4.085416 3.505331 1.766802 2.224274 2.122180 3.370507 4.238048 3.373715 4.792995 4.687862 4.653926 3.100356 3.170666 2.201537 3.247824 3.867725 3.737234 0.986297 1.580295 0.000000 5.456933 6.697891 7.781558 4.302368 4.620800 3.562890 4.450413 3.897097 3.035117 6.486039 7.339929 7.271313 6.560897 4.318304 5.053543 4.133086 2.790388 1.826893 3.051481 5.646050 5.871719 5.124225 4.318612 5.013601 3.627568 2.810580 3.189944 1.843712 2.766347 3.151299 3.010069 3.831975 4.725414 3.354240 4.131064 3.897802 4.605214 0.000000 4.529186 5.782208 6.844305 3.995657 4.167751 3.000543 3.792478 3.495264 2.286293 5.630916 6.502672 6.307541 5.596025 3.580988 4.248043 3.540896 3.111552 2.251550 3.303812 5.051564 5.159751 4.619010 4.044896 4.844865 3.527871 3.123864 3.239026 2.256522 1.792578 2.227510 2.166741 3.930372 4.873701 3.537935 3.552214 3.541933 4.003553 0.984280 0.000000 5.890223 7.205130 8.345205 4.809636 5.235654 3.607657 4.486449 4.273918 3.212306 6.995254 7.811573 7.756983 7.038213 4.618024 5.439012 4.533648 3.497890 2.521961 3.900026 6.418765 6.562596 5.855830 4.894585 5.511239 4.261397 3.474046 3.819002 2.502699 3.266272 3.564049 3.725818 4.770101 5.642185 4.247491 5.019127 4.846039 5.468670 0.964913 1.559483 0.000000 2.800862 5.087858 4.387601 2.806810 1.834318 4.233487 4.259417 3.126178 3.935349 5.578283 6.473214 4.521404 3.746200 5.923990 5.713023 6.079517 6.233318 5.963820 5.637886 5.012761 5.063520 5.498480 6.510122 7.454665 6.312408 4.505005 3.754558 4.757385 3.773931 4.504017 3.162083 4.513744 4.933363 4.344472 2.701294 3.227505 3.437733 5.482123 4.830462 6.205845 0.000000 3.492511 5.502488 4.506807 3.468547 2.502718 5.148426 5.125409 3.931291 4.892765 6.032371 6.873916 4.832328 4.170832 6.688249 6.391381 6.808147 6.894248 6.715211 6.222139 5.361191 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3.328766 3.509369 2.774606 3.556146 3.271943 3.285447 3.180976 4.635633 5.495405 3.168014 2.230877 5.025731 4.750325 5.459912 6.607793 6.201457 6.255958 5.023725 4.732312 5.466727 6.389964 7.338931 6.377015 5.353245 4.609029 5.291631 3.106900 3.685569 2.903569 5.613564 6.241590 5.427168 3.299393 4.105898 3.787336 5.463845 4.605417 6.008714 1.845868 2.523254 1.528571 2.186361 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:-1.2864,-2.8412,.3956;-3.9752,-.5518,-.0491;-3.9876,-2.4842,-1.1897;2.7263,-2.6122,-.3678;1.9414,-2.6224,-.9519;1.5778,-2.4163,2.1921;.9984,-3.1806,2.3019;2.3544,-2.617,.5391;.9766,-1.6896,1.9352;-3.9648,.4286,.0783;-4.8875,.7015,.1503;-3.8716,-2.2655,-.2569;-2.9331,-2.4973,-.0511;-2.0554,1.3724,1.8937;-2.778,1.0381,1.3235;-1.7141,2.1569,1.4169;1.6706,3.2202,.1475;1.8981,2.5598,.8335;1.8906,2.7636,-.6887;-2.1842,1.7862,-1.5991;-2.8553,1.309,-1.0692;-1.8129,2.4469,-.9784;-1.022,3.4481,.3204;-1.2454,4.3793,.4373;-.0345,3.4046,.2538;3.7548,-.0375,-.2855;3.4109,-.9564,-.3617;3.326,.3178,.5191;-.0446,-.3499,1.1966;-.7746,.2365,1.5132;.0174,-.1773,.227;2.3353,1.5191,-1.9849;2.7564,1.6601,-2.8413;2.939,.9333,-1.4615;.0046,.1259,-1.5191;.7852,.6648,-1.7708;-.7877,.7041,-1.6228;2.2511,1.0625,1.8189;1.4231,.5414,1.7111;2.4683,1.0336,2.7586;.3487,-2.5319,-1.8573;.2219,-2.8634,-2.7544;-.9487,-2.0257,.8118;.1763,-1.5618,-1.8884;-.7713,-2.8921,-.435; 0.3121793 0.2644405 0.1960080 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= 4.34D-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= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24176165332 -1147.26942357688 -0.027661923567 -1147.26953028890 -0.000106712015 -1147.26954906187 -0.000018772970 -1147.26955922350 -0.000010161634 -1147.26955930425 -0.000000080748 -1147.26955933128 -0.000000027030 -1147.26955933165 -0.000000000366 -1147.26955933 8 1.143215882028e+03 -5.628781763420e+03 1.879684012179e+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. PT3839.600S Thu Jul 18 12:44:15 2024 -19.12996 -19.12835 -19.12743 -19.12730 -19.12621 -19.12510 -19.12267 -19.12100 -19.11835 -19.11762 -19.11565 -19.11339 -19.11248 -19.11182 -19.11135 -1.02943 -1.02231 -1.02105 -1.01900 -1.01604 -1.01369 -1.01174 -1.00965 -1.00403 -1.00137 -0.99747 -0.99505 -0.99127 -0.98859 -0.98790 -0.54548 -0.54246 -0.54208 -0.53766 -0.53569 -0.53363 -0.52960 -0.52879 -0.52732 -0.52523 -0.52262 -0.52084 -0.51886 -0.51843 -0.51794 -0.44819 -0.43833 -0.43538 -0.42695 -0.42045 -0.40992 -0.40595 -0.39854 -0.39579 -0.39116 -0.38996 -0.38592 -0.37819 -0.37383 -0.36259 -0.33021 -0.32961 -0.32876 -0.32822 -0.32620 -0.32531 -0.32426 -0.32288 -0.32220 -0.31856 -0.31682 -0.31617 -0.31569 -0.31281 -0.31268 -0.00252 0.02537 0.02919 0.03796 0.05534 0.06199 0.06686 0.07403 0.07723 0.09268 0.09993 0.10655 0.10808 0.11235 0.11497 0.12051 0.12726 0.12859 0.13402 0.13831 0.14215 0.15022 0.15206 0.15723 0.16081 0.16247 0.16676 0.17354 0.17747 0.18134 0.18434 0.18607 0.18908 0.19759 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1.59294 1.60074 1.60608 1.61400 1.61936 1.63484 1.64440 1.66392 1.66799 1.67242 1.68659 1.71199 1.71533 1.73566 1.74374 1.75651 1.76570 1.78852 1.80261 1.80944 1.82188 1.84659 1.87136 1.87341 1.90836 1.91259 1.92470 1.94123 1.95923 1.97393 1.98646 2.00025 2.03294 2.04779 2.05145 2.07270 2.08588 2.11770 2.11974 2.16045 2.16324 2.17624 2.18665 2.19955 2.21469 2.23674 2.24017 2.24409 2.25334 2.26087 2.27464 2.29423 2.30090 2.31223 2.32887 2.33946 2.35678 2.38455 2.39798 2.43751 2.45477 2.70532 2.72225 2.72608 2.73312 2.73477 2.74854 2.75761 2.76206 2.77535 2.78357 2.80255 2.80638 2.81627 2.82789 2.83654 2.84540 2.85029 2.86581 2.87004 2.88743 2.89839 2.91326 2.92732 2.99138 3.01015 3.02422 3.03980 3.07480 3.09636 3.11489 3.12600 3.12921 3.14630 3.15121 3.16607 3.17675 3.18393 3.18990 3.19728 3.20738 3.21473 3.22927 3.23871 3.24647 3.25943 3.26530 3.27853 3.28708 3.30172 3.30766 3.31071 3.31663 3.32784 3.33058 3.33774 3.34274 3.36008 3.36724 3.36921 3.37433 3.38608 3.39468 3.40339 3.40684 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4.91813 4.92703 4.93639 4.94283 4.96634 5.02220 5.03163 5.03667 5.04234 5.05518 5.05735 5.06150 5.07244 5.08669 5.08838 5.15428 5.15872 5.16647 5.17180 5.17755 5.18916 5.19556 5.20667 5.21021 5.21543 5.22247 5.22857 5.24313 5.25339 5.26653 5.27424 5.27986 5.28588 5.28666 5.28906 5.29230 5.29471 5.30085 5.30422 5.30865 5.32206 5.33208 5.33954 5.34493 5.34623 5.35233 5.36086 5.37973 5.38071 5.38268 5.38623 5.39561 5.40582 5.40915 5.41749 5.41964 5.42689 5.43242 5.43476 5.44010 5.44536 5.45049 5.45679 5.45738 5.46272 5.46789 5.47176 5.47629 5.48096 5.48806 5.49052 5.49606 5.50716 5.52445 5.53029 5.55332 5.56024 5.56504 5.56840 5.57097 5.57196 5.58004 5.58248 5.58565 5.58819 5.59362 5.59848 5.60185 5.60613 5.60905 5.61468 5.62132 5.62802 5.63237 5.63814 5.64675 5.65824 5.67062 5.67525 5.69926 5.70088 5.70630 5.71300 5.71770 5.73897 5.74709 5.75361 5.76517 5.78012 5.79064 5.80387 5.81346 5.82307 5.83055 5.86699 5.86720 5.88250 5.90332 5.91315 5.95418 5.96520 5.97723 5.98169 6.00404 6.02636 6.06198 6.93867 6.94686 6.95735 6.96415 6.97057 6.97334 6.98717 6.98842 6.99504 7.00526 7.01324 7.01507 7.02079 7.02349 7.02955 7.03414 7.04294 7.05463 7.05825 7.06678 7.07158 7.08296 7.10257 7.10778 7.11210 7.13427 7.14734 7.15769 7.16047 7.20421 14.36618 14.37211 14.37556 14.37924 14.38100 14.38200 14.38441 14.39081 14.39485 14.39996 14.40036 14.40299 14.40412 14.40627 14.40987 14.41246 14.41618 14.41974 14.42096 14.42270 14.42955 14.43023 14.43702 14.44010 14.44522 14.44844 14.45203 14.45482 14.45651 14.46121 14.46810 14.47356 14.47940 14.48293 14.48430 14.48696 14.49181 14.49933 14.50153 14.51023 14.51764 14.52828 14.53081 14.57485 14.65465 14.66706 14.66920 14.67791 14.68176 14.68314 14.68377 14.68851 14.69143 14.69627 14.69987 14.70198 14.70719 14.71789 14.72418 14.80323 15.05890 15.05960 15.06018 15.06274 15.06656 15.07243 15.07630 15.07859 15.08130 15.08523 15.08704 15.08889 15.09057 15.09345 15.09678 50.02420 50.02849 50.03208 50.03418 50.03681 50.04406 50.05168 50.05752 50.06008 50.07068 50.08002 50.10105 50.11575 50.12622 50.16609 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 -0.826494 0.500134 0.291429 -0.846678 0.400686 -0.731380 0.285896 0.437875 0.419654 -0.785193 0.293997 -0.820556 0.521810 -0.868859 0.429917 0.413007 -0.796103 0.396759 0.377596 -0.865527 0.433553 0.425779 -0.777075 0.305792 0.478067 -0.874251 0.449619 0.407996 -0.938913 0.504479 0.504381 -0.769326 0.319315 0.461464 -0.919641 0.441126 0.476989 -0.738645 0.449615 0.311865 -0.750141 0.310873 0.415367 0.455172 0.388570 -0.00000 -5.3019 2.1665 -3.6638 6.7991 -117.7200 -107.1190 -91.1576 4.6774 3.6043 11.5160 -12.3878 -1.7868 14.1746 4.6774 3.6043 11.5160 -186.5267 54.6169 -47.5408 -51.3323 66.5697 -30.8200 55.2966 -26.9764 -21.0953 -32.6521 -3359.9666 -2561.5901 -1021.3559 2.6107 80.2385 -163.4059 92.3322 -25.5983 86.5097 -1212.5421 -689.9865 -546.2424 78.3757 17.9511 168.2231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2695593 RMSD=7.442e-09 Dipole=-1.7693989,1.1583381,1.6379547 Quadrupole=-6.1667944,-4.6412181,10.8080125,4.8482589,7.0445614,5.4845409 PG=C01[X(H30O15)] 0 1.6613153545 2.6529525538 -0.2826235444 0 -1.6942599245 3.605232694 0.4259579329 0 -0.0205868052 4.5838181501 1.5559640612 0 3.6970786666 -0.8756528143 0.092801804 0 3.3105937494 -0.2619101465 0.749537426 0 2.7658741748 0.1749344964 -2.3443507006 0 3.083940656 1.0846686632 -2.400638511 0 3.4483928223 -0.4919625419 -0.7741853155 0 1.8446100907 0.2579482648 -2.028378113 0 -2.5161376984 3.0699349029 0.3015138452 0 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