Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF34 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6005,-3.2675,-1.6693;-3.7162,1.2005,-1.1076;-.7047,-1.0819,-.1058;2.7702,.0892,-2.2121;2.382,.7502,-1.6124;1.5909,.7368,2.1921;2.2775,.9928,2.8163;2.0138,-.2369,-2.7295;1.6742,-.248,2.0696;-3.1389,.9975,-.3649;-2.2605,.7858,-.7579;-.8131,-1.9051,.4195;-1.7455,-1.865,.7176;1.6194,-1.8603,1.7571;2.1782,-1.9603,.9617;.7068,-1.9303,1.4105;-3.4651,-1.3819,1.0589;-3.4444,-.5391,.5624;-3.4536,-1.1147,1.9834;2.9548,-2.1202,-.6639;3.8247,-2.5161,-.7748;2.9574,-1.2955,-1.2078;-1.0605,.831,2.9048;-.0993,.8367,2.7158;-1.4018,.1116,2.3621;.3971,-1.0785,-3.2546;-.0079,-1.2596,-4.1083;.4326,-1.9396,-2.7733;-2.0567,2.9162,1.3963;-2.5214,2.3854,.7251;-1.6764,2.2356,1.9914;1.4565,1.7721,-.3294;1.5878,1.4238,.5781;1.0029,2.6404,-.2079;.04,4.0257,.1205;-.7334,3.6271,.59;-.3108,4.3018,-.7316;-.6727,.3266,-1.1608;-.3948,-.0965,-1.9996;1.4817,-3.0106,-1.3364;.0957,.8697,-.8621;-.0027,-2.9643,-.9681; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520704/Gau-2669736.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520704/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 3 3 4 4 4 5 6 6 6 6 8 9 10 10 10 11 12 12 12 13 14 14 15 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 38 38 28 40 42 10 12 38 5 8 22 32 7 9 24 33 26 14 11 18 30 38 13 16 42 17 15 16 20 18 19 21 22 40 24 25 31 27 28 39 30 31 36 33 34 41 35 36 37 39 41 1.7351 0.9764 0.9734 0.9624 0.9826 1.7601 0.9732 0.9728 1.7207 1.8833 0.9626 0.9959 1.7723 1.7541 1.8968 1.6432 0.9853 1.8205 1.8696 1.7012 0.9797 1.8145 1.9246 1.8185 0.9772 0.9787 1.8087 0.9784 0.9624 0.9622 0.9879 1.848 0.9796 0.9636 1.7851 0.9622 0.9871 1.7795 0.9738 0.9809 1.7048 0.9808 0.9872 1.7175 1.7187 0.9887 0.9619 0.9797 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 40 5 5 8 7 7 7 9 9 24 4 2 2 2 11 11 18 3 3 3 13 13 16 9 9 15 13 13 18 15 15 15 21 21 22 24 24 25 8 8 8 27 27 28 30 30 31 10 5 5 5 33 33 34 34 34 36 3 3 3 11 11 39 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 42 40 42 42 8 22 22 9 24 33 24 33 33 26 11 18 30 18 30 30 13 16 42 16 42 42 15 16 16 18 19 19 21 22 40 22 40 40 25 31 31 27 28 39 28 39 39 31 36 36 29 33 34 41 34 41 41 36 37 37 11 39 41 39 41 41 12 95.9054 99.2063 103.401 104.192 103.3174 97.1952 106.4449 118.2698 119.5876 99.8961 105.9184 104.3673 163.4942 105.7982 118.0645 119.439 99.8711 95.5994 112.6463 103.4978 102.1951 91.6711 129.167 129.9844 91.9139 103.6555 99.7127 103.7464 96.5262 104.0481 104.3593 121.8833 114.9736 91.5712 106.1194 118.7151 101.7674 104.0746 103.6075 100.1996 133.4705 102.7957 86.5136 106.4766 122.8367 98.8347 102.9998 105.7719 105.9867 164.6054 111.8306 141.8993 83.8531 105.0693 101.911 97.8275 101.7712 105.4509 104.5424 93.2732 99.9519 105.841 125.7392 120.417 106.0092 162.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 32 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 32 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 41 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 41 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 38 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 38 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 8 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 8 -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 -2 178.7387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.892 172.2563 172.2502 165.5002 171.1189 166.7963 173.028 174.3349 173.1688 176.2879 176.3452 176.6018 173.9249 179.161 172.0318 167.3285 179.2082 173.0417 178.8102 180.2903 186.6393 181.2587 183.5871 180.9321 175.125 175.8634 181.8576 168.8509 172.8079 172.8923 174.4513 180.2319 192.1224 186.1426 178.5071 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 28 28 28 42 42 42 40 40 40 42 42 42 28 40 5 5 5 8 8 8 8 8 8 22 22 22 7 7 24 24 33 33 7 7 9 9 33 33 7 7 7 9 9 9 24 24 24 2 2 11 11 30 30 2 2 2 18 18 18 30 30 30 3 3 13 13 42 42 3 3 16 16 42 42 13 13 13 16 16 16 42 42 42 5 22 4 4 4 2 11 18 3 13 16 9 9 9 16 16 16 24 24 25 25 8 8 8 27 27 27 28 28 28 31 36 30 30 31 31 5 5 33 33 41 41 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 8 8 8 10 10 10 12 12 12 14 14 14 14 14 14 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 42 42 20 20 20 20 20 20 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 8 8 26 26 26 30 30 30 42 42 42 20 20 20 20 20 20 29 29 29 29 38 38 38 38 38 38 38 38 38 30 30 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 15 21 22 15 21 22 8 27 39 8 27 39 12 12 15 21 40 15 21 40 33 34 41 33 34 41 15 16 15 16 15 16 25 31 25 31 25 31 5 34 41 5 34 41 5 34 41 13 19 13 19 13 19 3 39 41 3 39 41 3 39 41 9 15 9 15 9 15 18 19 18 19 18 19 11 39 41 11 39 41 11 39 41 26 26 27 28 39 29 29 29 1 1 1 21 22 40 21 22 40 30 36 30 36 3 11 41 3 11 41 3 11 41 10 10 34 37 34 37 36 37 36 37 36 37 3 11 39 3 11 39 3 11 39 117.5622 -113.3401 2.3175 18.3002 147.3979 -96.9445 -3.7257 140.8553 -90.7125 100.2015 -115.2175 13.2147 -59.1333 39.2481 6.9925 -133.7585 102.1713 -98.825 120.4239 -3.6463 116.5181 -74.4997 16.9011 17.5208 -173.497 -82.0962 -93.786 160.1648 142.4213 36.3721 35.8765 -70.1728 -149.4516 107.5569 -34.5514 -137.5429 74.0176 -28.9739 91.6659 -81.9231 178.0945 -29.7236 156.6875 56.705 -133.595 52.816 -47.1664 122.8195 -132.3396 9.8293 114.6702 -89.18 15.6608 -131.8694 -28.8269 119.701 -8.603 94.4395 -117.0326 104.5136 -152.4439 -3.916 40.5719 -64.1773 -77.1607 178.0901 132.1534 27.4042 -0.4342 -105.7373 110.214 4.9109 -96.3804 158.3165 4.3756 -122.3094 127.4173 -132.3899 100.9252 -9.3481 135.4306 8.7457 -101.5276 -68.0083 37.7398 -169.6184 -41.5888 56.6877 -172.8128 -61.1315 42.0213 44.1094 153.3308 -58.1551 108.8584 -23.9105 -126.2475 -149.0899 78.1413 -24.1958 108.5136 -0.7256 1.9246 -107.3146 -102.2373 160.3016 4.7006 115.4781 18.017 -137.584 0.1244 -97.3367 107.0623 -14.7243 96.3097 -67.8478 41.5964 40.9178 150.3619 130.456 22.3541 -58.0927 -166.1946 45.0904 -63.0115 90.7224 -165.9539 -14.3953 -20.3063 83.0175 -125.4239 -127.6659 -24.3422 127.2164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1302.1089556206 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.33D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00145 0.00228 0.00288 0.00369 0.00407 0.00446 0.00470 0.00516 0.00554 0.00622 0.00667 0.00776 0.00841 0.00905 0.01056 0.01142 0.01225 0.01321 0.01497 0.01528 0.01753 0.01852 0.02032 0.02194 0.02491 0.02673 0.02782 0.02842 0.02974 0.03200 0.03281 0.03400 0.03540 0.03628 0.03668 0.03803 0.03945 0.04027 0.04134 0.04191 0.04272 0.04388 0.04485 0.04593 0.04630 0.04660 0.04729 0.04935 0.04995 0.05011 0.05170 0.05294 0.05329 0.05413 0.05455 0.05565 0.05675 0.05762 0.05829 0.05905 0.06001 0.06142 0.06169 0.06252 0.06385 0.06458 0.06595 0.06611 0.06741 0.06824 0.06957 0.07000 0.07138 0.07236 0.07334 0.07439 0.07621 0.07970 0.08160 0.08220 0.08420 0.08594 0.08831 0.09055 0.09263 0.09586 0.10669 0.11698 0.12011 0.12378 0.14931 0.36800 0.37736 0.39270 0.41630 0.42424 0.45020 0.45585 0.46649 0.47599 0.48092 0.48337 0.48775 0.48998 0.49587 0.49995 0.50450 0.50880 0.51057 0.51435 0.52128 0.53299 0.54920 0.54966 0.55012 0.55031 0.55052 0.56408 0.58296 -1.14811611e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.36176 1.84968 1.84552 1.82371 1.86053 3.35002 1.84675 1.84541 3.33034 3.49066 1.82330 1.87522 3.39024 3.37046 3.52685 3.22619 1.86230 3.42473 3.50299 3.28533 1.85102 3.40609 3.58047 3.49884 1.85042 1.85520 3.42755 1.85529 1.82413 1.82307 1.86651 3.49346 1.85491 1.82710 3.40373 1.82285 1.86459 3.40700 1.84732 1.85715 3.31638 1.85438 1.85965 3.36081 3.36424 1.86723 1.82374 1.85147 1.86009 1.67553 1.76464 1.81708 1.82828 1.86014 1.68952 1.86400 2.12079 2.15207 1.71394 1.86439 1.69121 2.90496 1.85402 2.09402 2.14892 1.80457 1.67948 1.80875 1.81499 1.81375 1.62603 2.21234 2.38687 1.48704 1.83235 1.76450 1.81952 1.66419 1.96215 1.83267 2.17352 1.96063 1.46500 1.85945 2.16240 1.79712 1.82265 1.88603 1.79941 2.33576 1.82930 1.41544 1.86642 2.18247 1.72515 1.79850 1.86954 1.83762 2.86439 1.96861 2.45621 1.38419 1.84946 1.82647 1.69623 1.75795 1.91095 1.83609 1.55187 1.76125 1.85298 2.19665 2.12837 1.85311 2.86474 3.08139 3.01414 2.96000 3.00364 2.85771 3.00838 2.97949 3.00029 2.99514 3.03583 3.06696 3.09938 3.03040 3.01949 3.10646 3.04610 2.96185 3.13743 3.09320 3.09819 3.15566 3.28462 3.17017 3.14601 3.16174 3.08463 3.07099 3.16025 2.89605 3.02569 3.07913 3.06879 3.21136 3.34965 3.26768 3.11337 2.11052 -1.92161 0.16261 0.34314 2.59420 -1.60476 -0.18367 2.38810 -1.60334 1.64340 -2.06802 0.22373 -0.88821 0.84247 0.19144 -2.30111 1.69639 -1.66827 2.12237 -0.16332 2.01146 -1.25332 0.24480 0.26483 -2.99996 -1.50183 -1.64366 2.77060 2.43408 0.56515 0.72616 -1.14276 -2.49682 1.90676 -0.48456 -2.36417 1.39616 -0.48345 1.65727 -1.42674 3.09451 -0.50941 2.68976 0.92783 -2.25513 0.94404 -0.81789 2.09580 -2.20812 0.06156 2.04083 -1.66809 0.31117 -2.23853 -0.47737 2.18719 -0.00543 1.75573 -1.86290 1.81263 -2.70939 -0.04484 0.75123 -1.11755 -1.32817 3.08623 2.35531 0.48653 0.07581 -1.77937 2.02697 0.17179 -1.64841 2.77960 -0.06409 -2.26804 2.08895 -2.42940 1.64983 -0.27636 2.36569 0.16174 -1.76444 -1.38492 0.52064 -2.77179 -0.46468 1.22595 -2.96960 -0.97980 0.86050 0.64181 2.63752 -1.16841 1.77759 -0.52311 -2.28625 -2.68777 1.29472 -0.46842 1.94916 0.01407 0.03949 -1.89560 -1.83175 2.84305 0.04855 2.02317 0.41479 -2.37971 -0.01402 -1.62240 1.86628 -0.29167 1.64157 -1.25439 0.73208 0.64477 2.63124 2.11092 0.20126 -1.06773 -2.97739 0.78113 -1.12853 1.64558 -2.91777 -0.21209 -0.29201 1.42782 -2.14969 -2.18856 -0.46873 2.23695 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 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0.00007 -0.00020 0.00012 0.00022 0.00000 0.00017 0.00010 -0.00013 0.00013 0.00000 -0.00011 0.00014 -0.00005 0.00022 -0.00022 0.00002 -0.00013 0.00007 -0.00017 0.00002 0.00003 -0.00005 0.00018 -0.00024 0.00002 0.00031 0.00009 0.00032 0.00001 -0.00019 -0.00003 -0.00000 -0.00013 -0.00028 -0.00007 0.00020 -0.00000 -0.00026 0.00015 -0.00006 -0.00029 -0.00022 0.00015 -0.00022 0.00016 0.00009 -0.00005 0.00015 0.00006 0.00003 0.00022 0.00020 -0.00006 0.00000 -0.00000 0.00029 -0.00026 -0.00026 0.00002 -0.00026 -0.00075 -0.00040 -0.00020 -0.00069 -0.00034 0.00176 0.00208 -0.00001 0.00047 -0.00020 -0.00001 0.00047 -0.00020 0.00030 -0.00034 0.00002 0.00038 -0.00026 0.00011 0.00015 0.00008 0.00005 -0.00002 0.00020 0.00014 -0.00015 -0.00014 -0.00013 -0.00012 0.00019 0.00020 -0.00031 0.00014 -0.00006 -0.00056 -0.00011 -0.00031 -0.00041 0.00004 -0.00016 0.00051 0.00025 0.00042 0.00016 0.00015 -0.00010 -0.00026 -0.00014 -0.00012 -0.00016 -0.00004 -0.00002 -0.00012 0.00000 0.00002 0.00024 0.00012 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0.00022 0.00001 0.00004 0.00057 0.00076 0.00014 -0.00022 -0.00042 -0.00010 -0.00002 0.00016 -0.00132 -0.00136 -0.00176 -0.00068 0.00007 0.00002 -0.00061 0.00014 0.00009 -0.00016 -0.00015 -0.00027 -0.00025 0.00011 0.00023 -0.00005 0.00012 0.00024 -0.00004 0.00018 0.00031 0.00003 -0.00017 -0.00002 -0.00002 0.00010 0.00002 0.00015 0.00074 0.00074 -0.00010 -0.00010 0.00013 0.00013 -0.00013 -0.00035 -0.00028 0.00015 -0.00007 -0.00000 0.00002 -0.00020 -0.00013 3.36170 1.84965 1.84551 1.82370 1.86051 3.35016 1.84675 1.84538 3.33058 3.49067 1.82329 1.87525 3.39034 3.37084 3.52745 3.22579 1.86232 3.42446 3.50302 3.28509 1.85101 3.40634 3.58070 3.49903 1.85044 1.85518 3.42741 1.85530 1.82412 1.82307 1.86649 3.49377 1.85490 1.82709 3.40377 1.82285 1.86458 3.40740 1.84733 1.85715 3.31613 1.85435 1.85967 3.36079 3.36396 1.86725 1.82373 1.85144 1.86008 1.67571 1.76494 1.81711 1.82826 1.86033 1.68945 1.86408 2.12083 2.15185 1.71389 1.86477 1.69107 2.90496 1.85406 2.09404 2.14867 1.80470 1.67966 1.80874 1.81495 1.81420 1.62603 2.21248 2.38691 1.48659 1.83254 1.76448 1.81955 1.66421 1.96192 1.83273 2.17336 1.96026 1.46476 1.85943 2.16312 1.79721 1.82266 1.88620 1.79950 2.33545 1.82932 1.41563 1.86642 2.18282 1.72492 1.79847 1.86948 1.83778 2.86439 1.96831 2.45637 1.38449 1.84951 1.82666 1.69632 1.75776 1.91111 1.83612 1.55174 1.76142 1.85285 2.19684 2.12827 1.85308 2.86460 3.08146 3.01410 2.95989 3.00359 2.85748 3.00857 2.97960 3.00027 2.99514 3.03597 3.06734 3.09935 3.03009 3.01954 3.10658 3.04592 2.96176 3.13739 3.09371 3.09838 3.15538 3.28477 3.16999 3.14596 3.16157 3.08475 3.07084 3.16041 2.89607 3.02586 3.07923 3.06865 3.21128 3.34990 3.26780 3.11354 2.11041 -1.92179 0.16291 0.34271 2.59369 -1.60479 -0.18398 2.38718 -1.60385 1.64319 -2.06884 0.22332 -0.88644 0.84453 0.19129 -2.30066 1.69596 -1.66840 2.12284 -0.16373 2.01186 -1.25369 0.24488 0.26527 -3.00029 -1.50171 -1.64342 2.77080 2.43418 0.56522 0.72639 -1.14257 -2.49686 1.90655 -0.48447 -2.36424 1.39662 -0.48315 1.65704 -1.42649 3.09458 -0.50989 2.68976 0.92764 -2.25557 0.94408 -0.81804 2.09643 -2.20770 0.06204 2.04109 -1.66785 0.31121 -2.23881 -0.47752 2.18717 -0.00553 1.75576 -1.86274 1.81255 -2.70935 -0.04466 0.75166 -1.11733 -1.32822 3.08598 2.35561 0.48663 0.07518 -1.78002 2.02696 0.17176 -1.64881 2.77917 -0.06398 -2.26814 2.08889 -2.42963 1.64939 -0.27677 2.36592 0.16176 -1.76440 -1.38434 0.52140 -2.77165 -0.46490 1.22553 -2.96971 -0.97982 0.86066 0.64049 2.63616 -1.17017 1.77691 -0.52304 -2.28622 -2.68838 1.29485 -0.46833 1.94899 0.01392 0.03922 -1.89585 -1.83165 2.84329 0.04850 2.02329 0.41503 -2.37975 -0.01384 -1.62209 1.86631 -0.29184 1.64155 -1.25442 0.73218 0.64479 2.63139 2.11166 0.20200 -1.06784 -2.97749 0.78126 -1.12839 1.64546 -2.91812 -0.21237 -0.29186 1.42775 -2.14969 -2.18854 -0.46893 2.23682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001506 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.686152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 3 3 4 4 4 5 6 6 6 6 8 9 10 10 10 11 12 12 12 13 14 14 15 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 38 38 28 40 42 10 12 38 5 8 22 32 7 9 24 33 26 14 11 18 30 38 13 16 42 17 15 16 20 18 19 21 22 40 24 25 31 27 28 39 30 31 36 33 34 41 35 36 37 39 41 1.779 0.9788 0.9766 0.9651 0.9846 1.7728 0.9773 0.9766 1.7623 1.8472 0.9648 0.9923 1.794 1.7836 1.8663 1.7072 0.9855 1.8123 1.8537 1.7385 0.9795 1.8024 1.8947 1.8515 0.9792 0.9817 1.8138 0.9818 0.9653 0.9647 0.9877 1.8487 0.9816 0.9669 1.8012 0.9646 0.9867 1.8029 0.9776 0.9828 1.755 0.9813 0.9841 1.7785 1.7803 0.9881 0.9651 0.9798 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 40 5 5 8 7 7 7 9 9 24 4 2 2 2 11 11 18 3 3 3 13 13 16 9 9 15 13 13 18 15 15 15 21 21 22 24 24 25 8 8 8 27 27 28 30 30 31 10 5 5 5 33 33 34 34 34 36 3 3 3 11 11 39 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 42 40 42 42 8 22 22 9 24 33 24 33 33 26 11 18 30 18 30 30 13 16 42 16 42 42 15 16 16 18 19 19 21 22 40 22 40 40 25 31 31 27 28 39 28 39 39 31 36 36 29 33 34 41 34 41 41 36 37 37 11 39 41 39 41 41 12 96.0008 101.1062 104.1108 104.7528 106.5779 96.8024 106.7995 121.5122 123.3048 98.2013 106.8216 96.8993 166.4418 106.2277 119.9785 123.1242 103.3945 96.227 103.6335 103.9914 103.92 93.1648 126.7577 136.7577 85.2014 104.986 101.0984 104.251 95.351 112.4229 105.0041 124.5338 112.3356 83.9385 106.5388 123.8962 102.9676 104.4302 108.0616 103.0985 133.8289 104.8114 81.0985 106.9383 125.0465 98.8437 103.0462 107.1167 105.2879 164.1175 112.7931 140.7307 79.3082 105.9661 104.6489 97.1869 100.7233 109.4892 105.2003 88.9155 100.9125 106.1681 125.8589 121.9468 106.1755 164.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 32 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 41 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 38 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 8 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6974 169.5956 172.0959 163.7348 172.3673 170.7124 171.9037 171.6087 173.9402 175.7239 177.5816 173.6289 173.0041 177.9869 174.5289 169.7013 179.7614 177.2276 177.5131 180.8058 188.1946 181.6374 180.253 181.1545 176.7366 175.9545 181.0687 165.9316 173.3595 176.4214 175.8287 183.9972 191.9208 187.2242 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 28 28 28 42 42 42 40 40 40 42 42 42 28 40 5 5 5 8 8 8 8 8 8 22 22 22 7 7 24 24 33 33 7 7 9 9 33 33 7 7 7 9 9 9 24 24 24 2 2 11 11 30 30 2 2 2 18 18 18 30 30 30 3 3 13 13 42 42 3 3 16 16 42 42 13 13 13 16 16 16 42 42 42 5 22 4 4 4 2 11 18 3 13 16 9 9 9 16 16 16 24 24 25 25 8 8 8 27 27 27 28 28 28 31 36 30 30 31 31 5 5 33 33 41 41 5 5 5 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 8 8 8 10 10 10 12 12 12 14 14 14 14 14 14 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 42 42 20 20 20 20 20 20 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 8 8 26 26 26 30 30 30 42 42 42 20 20 20 20 20 20 29 29 29 29 38 38 38 38 38 38 38 38 38 30 30 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 15 21 22 15 21 22 8 27 39 8 27 39 12 12 15 21 40 15 21 40 33 34 41 33 34 41 15 16 15 16 15 16 25 31 25 31 25 31 5 34 41 5 34 41 5 34 41 13 19 13 19 13 19 3 39 41 3 39 41 3 39 41 9 15 9 15 9 15 18 19 18 19 18 19 11 39 41 11 39 41 11 39 41 26 26 27 28 39 29 29 29 1 1 1 21 22 40 21 22 40 30 36 30 36 3 11 41 3 11 41 3 11 41 10 10 34 37 34 37 36 37 36 37 36 37 3 11 39 3 11 39 3 11 120.9239 -110.1001 9.3169 19.6607 148.6367 -91.9463 -10.5236 136.8278 -91.8647 94.16 -118.4886 12.8189 -50.8905 48.2699 10.9689 -131.8437 97.1962 -95.5846 121.6028 -9.3573 115.2482 -71.8102 14.0261 15.1735 -171.8849 -86.0487 -94.1746 158.7439 139.4625 32.381 41.6061 -65.4755 -143.0572 109.2492 -27.7634 -135.4569 79.9942 -27.6994 94.9547 -81.7464 177.3025 -29.1871 154.1118 53.1607 -129.2093 54.0897 -46.8615 120.0805 -126.5158 3.5272 116.9309 -95.5747 17.8289 -128.2583 -27.3511 125.3166 -0.3111 100.5961 -106.7362 103.8561 -155.2366 -2.569 43.0424 -64.0307 -76.0986 176.8282 134.9493 27.8761 4.3434 -101.9503 116.1367 9.8431 -94.4468 159.2595 -3.6723 -129.9492 119.6882 -139.1946 94.5284 -15.8341 135.5442 9.2673 -101.0952 -79.3499 29.8307 -158.8116 -26.624 70.242 -170.1458 -56.1382 49.303 36.7729 151.1189 -66.9449 101.8486 -29.9718 -130.9923 -153.9978 74.1817 -26.8387 111.6784 0.8059 2.2626 -108.6099 -104.9517 162.8949 2.7818 115.9191 23.7657 -136.3474 -0.8034 -92.9568 106.9301 -16.7113 94.0551 -71.8714 41.9449 36.9427 150.759 120.9468 11.5313 -61.1766 -170.5921 44.7557 -64.6598 94.2849 -167.1761 -12.152 -16.731 81.8079 -123.1679 -125.3955 -26.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0462919839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3779317 0.2629857 0.2402360 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.65D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 488 489 MxSgAt= 42 MxSgA2= 42. 1 -8.42216998e-01 9.90483834e-02 -1.81749474e+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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000807836 -0.001786309 -0.001781695 -0.002096424 0.000627474 -0.001863615 -0.000663811 0.001640191 -0.001032432 0.002418544 0.000167489 -0.000483973 -0.001755957 0.002740518 0.002303812 -0.000911433 0.001263787 -0.000200591 0.001794860 0.000844404 0.001668424 -0.003081399 -0.001163153 -0.001791603 0.000479189 -0.000135893 0.000610173 -0.000752226 0.000189696 0.002604610 0.001961925 -0.000614301 -0.000830841 0.001490055 -0.002678867 0.000661228 -0.000359123 -0.000081579 0.000424242 0.000451263 -0.001246401 0.002299796 0.001364437 -0.001076354 -0.002557150 -0.002589396 -0.000560429 -0.001355339 -0.000159746 -0.002312096 -0.000533202 -0.000056050 0.002700201 -0.001915755 -0.000541224 0.000591987 0.003685182 -0.001807449 -0.001269823 0.001192727 0.002509739 -0.001191626 -0.000061461 0.000575740 0.000735107 -0.000620927 -0.001906987 0.001666410 0.001916544 0.003255627 -0.000107938 -0.000661706 -0.001782260 -0.003105098 -0.001659416 0.001476190 0.001914616 0.000264452 -0.000896981 -0.000120503 -0.002495854 -0.000096289 -0.001373337 -0.000070139 -0.000303990 0.002967240 0.001349191 -0.002036424 -0.002187828 -0.002346955 0.000525754 -0.001337933 0.001552479 0.001840763 -0.000077561 -0.002153603 0.000186705 -0.000211201 0.001731020 0.000568572 -0.000083214 0.000173728 0.002122536 0.001351207 0.001007829 -0.001454735 -0.000267874 0.000904044 -0.000826010 0.001827976 -0.003108219 -0.000462547 -0.000009903 0.000404526 0.000820025 -0.000170831 -0.000802402 0.002905616 0.000840978 0.001308869 0.000713244 0.000233063 -0.000638854 -0.002112488 0.000867708 0.002902856 0.003685182 0.001551508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74553342055 -1070.74553392603 -0.000000505489 -1070.74553392393 0.000000002108 -1070.74553393327 -0.000000009340 -1070.74553393336 -0.000000000095 -1070.74553393 5 1.067081995078e+03 -5.125892619654e+03 1.690069982738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29710S Tue Nov 5 02:14:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.716425 0.333689 0.427567 -0.708048 0.374129 -0.814383 0.346763 0.360274 0.452952 -0.763440 0.426436 -0.862907 0.422048 -0.744100 0.384087 0.369883 -0.676992 0.397999 0.291449 -0.773077 0.346811 0.414451 -0.686998 0.400788 0.303004 -0.798595 0.361628 0.417345 -0.760971 0.371081 0.373772 -0.860197 0.408323 0.448800 -0.756079 0.438802 0.307823 -0.819731 0.427218 0.366205 0.406599 0.362018 -0.00000 -19.12985 -19.12971 -19.12872 -19.12834 -19.12404 -19.12198 -19.12110 -19.12008 -19.11736 -19.11685 -19.11662 -19.11644 -19.11344 -19.11209 -1.03018 -1.02367 -1.02292 -1.01770 -1.01535 -1.01225 -1.01084 -1.00761 -1.00644 -1.00056 -0.99867 -0.99273 -0.99186 -0.98887 -0.54764 -0.54387 -0.54294 -0.53957 -0.53506 -0.53322 -0.53142 -0.52885 -0.52853 -0.52617 -0.52232 -0.52130 -0.51903 -0.51712 -0.45310 -0.43999 -0.43401 -0.41986 -0.41640 -0.40722 -0.40097 -0.39765 -0.39448 -0.39012 -0.38337 -0.37816 -0.37538 -0.36258 -0.33122 -0.32987 -0.32948 -0.32897 -0.32449 -0.32277 -0.32252 -0.32030 -0.32023 -0.31944 -0.31876 -0.31708 -0.31441 -0.31281 -0.00195 0.02667 0.03713 0.03805 0.05972 0.06661 0.07054 0.07653 0.09051 0.09561 0.10509 0.11003 0.11365 0.11589 0.11927 0.12390 0.13069 0.13670 0.14367 0.14755 0.14925 0.15453 0.15755 0.16287 0.16443 0.16816 0.17591 0.17938 0.18693 0.18783 0.19676 0.20165 0.20547 0.20688 0.20948 0.21358 0.21689 0.22031 0.22542 0.22786 0.23380 0.23585 0.24244 0.24791 0.25544 0.25582 0.25810 0.25928 0.26675 0.26818 0.27208 0.27412 0.27795 0.28013 0.28069 0.28491 0.28543 0.28902 0.29412 0.29501 0.29815 0.29865 0.30055 0.30771 0.31208 0.32337 0.32825 0.34450 0.34923 0.36505 0.39869 0.40793 0.41947 0.43352 0.44705 0.45801 0.46737 0.46996 0.47864 0.48005 0.49939 0.50475 0.50542 0.52511 0.52881 0.53361 0.54761 0.54957 0.55531 0.55556 0.56868 0.57408 0.58187 0.58993 0.59874 0.60373 0.60597 0.61576 0.61799 0.63195 0.63555 0.64486 0.64955 0.65633 0.65924 0.67102 0.67576 0.68918 0.69878 0.71208 0.72142 0.72476 0.94616 0.94790 0.95078 0.95443 0.96927 0.97329 0.98131 0.99245 0.99441 0.99783 1.00733 1.01004 1.02541 1.02650 1.03275 1.03531 1.04607 1.04706 1.05541 1.05875 1.06519 1.06830 1.07315 1.07557 1.08069 1.09134 1.09298 1.10632 1.10817 1.11325 1.11703 1.12571 1.13146 1.13280 1.13650 1.13965 1.15085 1.15515 1.17323 1.18398 1.19053 1.21490 1.25531 1.26714 1.27287 1.28291 1.28515 1.29219 1.29984 1.30483 1.30909 1.31740 1.32028 1.32457 1.32909 1.34125 1.35117 1.36124 1.36766 1.37717 1.38760 1.39750 1.40514 1.41119 1.41851 1.42669 1.43180 1.43881 1.44436 1.45238 1.45675 1.47213 1.47578 1.47836 1.48416 1.49966 1.52003 1.52662 1.53960 1.54878 1.55352 1.56464 1.57072 1.58643 1.59364 1.60271 1.61341 1.61838 1.63663 1.64344 1.65328 1.66395 1.68666 1.69138 1.70156 1.71130 1.71619 1.73149 1.73546 1.74528 1.76211 1.77036 1.78516 1.79811 1.80662 1.80890 1.81688 1.82728 1.83838 1.86570 1.87241 1.89632 2.03057 2.03714 2.04297 2.05084 2.05541 2.06229 2.12558 2.16033 2.16784 2.23124 2.24757 2.26008 2.28179 2.29352 2.33897 2.34563 2.34810 2.35430 2.37381 2.39451 2.39760 2.40809 2.41370 2.43005 2.44295 2.45549 2.46734 2.49371 2.52716 2.56057 2.56420 2.57514 2.57901 2.60497 2.66580 2.67962 2.68446 2.69003 2.69933 2.71042 2.73230 2.73626 2.75523 2.75977 2.77167 2.78825 2.79231 2.79731 2.81374 2.82209 2.83945 2.84779 2.86585 2.89016 2.92362 2.92929 3.06702 3.07222 3.07787 3.08194 3.09004 3.09190 3.09931 3.10231 3.10649 3.11082 3.11757 3.11954 3.12665 3.12810 3.13659 3.13795 3.14161 3.14796 3.15357 3.16144 3.16721 3.16955 3.17719 3.18334 3.18716 3.19745 3.21448 3.22480 3.29827 3.30869 3.30971 3.31273 3.31690 3.32139 3.33097 3.34376 3.34828 3.36038 3.36386 3.37417 3.37923 3.42369 3.69758 3.69888 3.70645 3.70805 3.71597 3.72155 3.73002 3.73970 3.74508 3.75215 3.75867 3.76935 3.78217 3.80895 3.90421 3.90762 3.91694 3.92467 3.92686 3.93238 3.93954 3.94943 3.95444 3.95809 3.96622 3.97229 3.98900 4.01949 5.00797 5.01281 5.01608 5.02014 5.02837 5.02898 5.03634 5.04057 5.05114 5.05485 5.06162 5.09338 5.10320 5.14218 5.37854 5.38248 5.39203 5.40977 5.41756 5.44290 5.45002 5.45700 5.47049 5.48548 5.49910 5.50338 5.56582 5.59063 5.65398 5.65695 5.66251 5.66825 5.67671 5.68028 5.68566 5.69549 5.70006 5.73539 5.74782 5.75128 5.79429 5.82324 49.88606 49.89882 49.90289 49.91211 49.91324 49.92108 49.93474 49.93487 49.93731 49.94871 49.95768 49.96905 49.97624 49.99739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.718418 0.339398 0.417922 -0.723641 0.381979 -0.787678 0.354404 0.364500 0.422354 -0.754886 0.411590 -0.847029 0.418165 -0.750397 0.385173 0.370467 -0.690430 0.404304 0.298753 -0.770577 0.354997 0.404925 -0.710774 0.404278 0.317193 -0.787277 0.367596 0.403799 -0.754365 0.369043 0.372455 -0.850563 0.410841 0.442696 -0.747982 0.425619 0.310492 -0.792613 0.425739 0.362404 0.380826 0.364721 -0.00000 -7.77657745e-01 5.00970263e-02 -1.89730885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9766 0.1273 -4.8225 5.2134 -111.2799 -119.3992 -75.1542 13.4269 -8.8317 -12.8209 -9.3355 -17.4548 26.7902 13.4269 -8.8317 -12.8209 -131.2104 -15.7515 -88.7033 22.4530 11.7821 -23.2589 11.0206 -17.4702 15.0284 29.7192 -3343.7873 -2268.5814 -1135.9547 305.3118 -206.2219 28.7922 -24.2750 29.7487 -194.1976 -1001.6517 -626.7859 -394.3934 -57.8196 -53.3876 -17.2131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7455339 7.569E-9 1.18E-5 9.514877,-19.140667,9.6257899,-6.6675851,13.9502354,-5.1414527 C01[X(H28O14)] -0.1795756 -0.063314 -2.0422503 0.000009408 0.000023730 0.000003373 0.000002481 0.000001325 0.000003864 0.000003657 0.000020925 -0.000015930 -0.000021863 0.000020983 0.000003846 0.000006245 -0.000001227 0.000001873 -0.000002598 -0.000014777 0.000011578 -0.000007549 0.000010626 -0.000005567 0.000032161 -0.000010700 0.000001202 -0.000003987 -0.000013914 -0.000008753 -0.000005320 -0.000022170 -0.000004980 0.000007251 -0.000006470 -0.000004812 -0.000023520 -0.000012499 0.000014235 0.000012341 -0.000000872 -0.000004031 0.000010867 0.000004185 -0.000005821 -0.000005295 0.000005056 0.000018949 0.000021183 0.000004847 -0.000003110 0.000000758 0.000016295 -0.000010033 -0.000009050 -0.000015160 0.000009744 0.000000988 -0.000015899 -0.000005241 0.000030561 0.000007514 -0.000046375 -0.000000315 0.000007832 0.000018481 -0.000000685 -0.000005643 0.000015723 -0.000001637 0.000000751 -0.000014431 -0.000010404 -0.000002467 0.000007921 0.000007314 -0.000005874 0.000007010 -0.000016318 -0.000005010 -0.000012541 0.000014690 0.000011554 -0.000001932 0.000008430 -0.000001614 0.000009072 -0.000003875 -0.000003961 0.000013946 -0.000001485 0.000006386 -0.000008436 -0.000006376 -0.000006092 0.000004015 -0.000016036 0.000016515 0.000008602 0.000014762 -0.000000344 -0.000013144 -0.000004931 -0.000000833 0.000005108 -0.000015347 -0.000000332 -0.000002707 0.000004936 -0.000001550 -0.000003120 -0.000002260 0.000000638 0.000009532 -0.000021307 0.000010351 0.000007204 -0.000000948 0.000010522 0.000012287 -0.000016767 0.000000117 -0.000016184 -0.000002641 -0.000017936 -0.000004425 0.000012481 -0.000014810 0.000004008 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5922,-3.2624,-1.5868;-3.7875,1.0996,-1.1922;-.7908,-1.0427,-.1305;2.7127,.1428,-2.1464;2.3179,.7896,-1.5292;1.7101,.679,2.2607;2.3844,.8915,2.9173;1.958,-.2026,-2.661;1.7704,-.2972,2.0933;-3.1875,.9556,-.4502;-2.3055,.7588,-.8434;-.8751,-1.8613,.4101;-1.7726,-1.7979,.7974;1.5994,-1.941,1.665;2.1659,-2.057,.8748;.6842,-1.9495,1.3097;-3.4708,-1.2249,1.2618;-3.4627,-.4338,.6804;-3.5082,-.8742,2.1604;3.0336,-2.1729,-.7137;3.918,-2.5411,-.8282;3.0167,-1.3213,-1.2137;-1.0118,.7508,2.78;-.0388,.7643,2.6512;-1.3133,-.0062,2.2594;.4498,-1.108,-3.2845;.0928,-1.2854,-4.1629;.4503,-1.9653,-2.796;-2.1401,2.8446,1.3422;-2.6106,2.3191,.6654;-1.7115,2.157,1.8984;1.4785,1.8161,-.2433;1.6124,1.4711,.6656;1.0117,2.6763,-.1402;-.0314,4.0959,.1167;-.8218,3.6708,.5301;-.3393,4.4277,-.7356;-.6557,.3545,-1.2132;-.3408,-.0771,-2.0345;1.4861,-3.0142,-1.2748;.0995,.8893,-.8776;-.0042,-2.9333,-.887; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF34 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5922,-3.2624,-1.5868;-3.7875,1.0996,-1.1922;-.7908,-1.0427,-.1305;2.7127,.1428,-2.1464;2.3179,.7896,-1.5292;1.7101,.679,2.2607;2.3844,.8915,2.9173;1.958,-.2026,-2.661;1.7704,-.2972,2.0933;-3.1875,.9556,-.4502;-2.3056,.7588,-.8434;-.8751,-1.8613,.4101;-1.7726,-1.7979,.7974;1.5994,-1.941,1.665;2.1659,-2.057,.8748;.6842,-1.9495,1.3097;-3.4708,-1.2248,1.2618;-3.4627,-.4338,.6804;-3.5082,-.8742,2.1604;3.0336,-2.1729,-.7137;3.918,-2.5411,-.8282;3.0167,-1.3213,-1.2137;-1.0118,.7508,2.78;-.0388,.7643,2.6512;-1.3133,-.0062,2.2594;.4498,-1.108,-3.2845;.0928,-1.2854,-4.1629;.4503,-1.9653,-2.796;-2.1401,2.8446,1.3422;-2.6106,2.3191,.6654;-1.7115,2.157,1.8984;1.4785,1.8161,-.2433;1.6124,1.4711,.6656;1.0117,2.6763,-.1402;-.0314,4.0959,.1167;-.8218,3.6708,.5301;-.3393,4.4277,-.7356;-.6557,.3545,-1.2132;-.3408,-.0771,-2.0345;1.4861,-3.0142,-1.2748;.0995,.8893,-.8776;-.0042,-2.9333,-.887; Optimization 14H2O CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 3 3 4 4 4 5 6 6 6 6 8 9 10 10 10 11 12 12 12 13 14 14 15 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 38 38 28 40 42 10 12 38 5 8 22 32 7 9 24 33 26 14 11 18 30 38 13 16 42 17 15 16 20 18 19 21 22 40 24 25 31 27 28 39 30 31 36 33 34 41 35 36 37 39 41 1.779 0.9788 0.9766 0.9651 0.9846 1.7728 0.9773 0.9766 1.7623 1.8472 0.9648 0.9923 1.794 1.7836 1.8663 1.7072 0.9855 1.8123 1.8537 1.7385 0.9795 1.8024 1.8947 1.8515 0.9792 0.9817 1.8138 0.9818 0.9653 0.9647 0.9877 1.8487 0.9816 0.9669 1.8012 0.9646 0.9867 1.8029 0.9776 0.9828 1.755 0.9813 0.9841 1.7785 1.7803 0.9881 0.9651 0.9798 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 40 5 5 8 7 7 7 9 9 24 4 2 2 2 11 11 18 3 3 3 13 13 16 9 9 15 13 13 18 15 15 15 21 21 22 24 24 25 8 8 8 27 27 28 30 30 31 10 5 5 5 33 33 34 34 34 36 3 3 3 11 11 39 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 42 40 42 42 8 22 22 9 24 33 24 33 33 26 11 18 30 18 30 30 13 16 42 16 42 42 15 16 16 18 19 19 21 22 40 22 40 40 25 31 31 27 28 39 28 39 39 31 36 36 29 33 34 41 34 41 41 36 37 37 11 39 41 39 41 41 12 96.0008 101.1062 104.1108 104.7528 106.5779 96.8024 106.7995 121.5122 123.3048 98.2013 106.8216 96.8993 166.4418 106.2277 119.9785 123.1242 103.3945 96.227 103.6335 103.9914 103.92 93.1648 126.7577 136.7577 85.2014 104.986 101.0984 104.251 95.351 112.4229 105.0041 124.5338 112.3356 83.9385 106.5388 123.8962 102.9676 104.4302 108.0616 103.0985 133.8289 104.8114 81.0985 106.9383 125.0465 98.8437 103.0462 107.1167 105.2879 164.1175 112.7931 140.7307 79.3082 105.9661 104.6489 97.1869 100.7233 109.4892 105.2003 88.9155 100.9125 106.1681 125.8589 121.9468 106.1755 164.1376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 32 12 4 6 10 12 14 12 10 4 6 1 23 6 32 29 26 1 32 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 41 3 5 9 11 13 15 16 18 22 24 28 31 33 34 36 39 40 41 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 38 38 32 14 38 17 20 14 17 20 23 26 29 32 35 35 38 20 38 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 8 1 12 2 13 11 2 4 1 2 1 2 4 1 2 1 5 3 8 -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 -2 176.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6974 169.5956 172.0959 163.7348 172.3673 170.7124 171.9037 171.6087 173.9402 175.7239 177.5816 173.6289 173.0041 177.9869 174.5289 169.7013 179.7614 177.2276 177.5131 180.8058 188.1946 181.6374 180.253 181.1545 176.7366 175.9545 181.0687 165.9316 173.3595 176.4214 175.8287 183.9972 191.9208 187.2242 178.3829 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 28 28 28 42 42 42 40 40 40 42 42 42 28 40 5 5 5 8 8 8 8 8 8 22 22 22 7 7 24 24 33 33 7 7 9 9 33 33 7 7 7 9 9 9 24 24 24 2 2 11 11 30 30 2 2 2 18 18 18 30 30 30 3 3 13 13 42 42 3 3 16 16 42 42 13 13 13 16 16 16 42 42 42 5 22 4 4 4 2 11 18 3 13 16 9 9 9 16 16 16 24 24 25 25 8 8 8 27 27 27 28 28 28 31 36 30 30 31 31 5 5 33 33 41 41 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 8 8 8 10 10 10 12 12 12 14 14 14 14 14 14 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 26 26 42 42 20 20 20 20 20 20 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 8 8 26 26 26 30 30 30 42 42 42 20 20 20 20 20 20 29 29 29 29 38 38 38 38 38 38 38 38 38 30 30 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 15 21 22 15 21 22 8 27 39 8 27 39 12 12 15 21 40 15 21 40 33 34 41 33 34 41 15 16 15 16 15 16 25 31 25 31 25 31 5 34 41 5 34 41 5 34 41 13 19 13 19 13 19 3 39 41 3 39 41 3 39 41 9 15 9 15 9 15 18 19 18 19 18 19 11 39 41 11 39 41 11 39 41 26 26 27 28 39 29 29 29 1 1 1 21 22 40 21 22 40 30 36 30 36 3 11 41 3 11 41 3 11 41 10 10 34 37 34 37 36 37 36 37 36 37 3 11 39 3 11 39 3 11 39 120.9239 -110.1001 9.3169 19.6607 148.6367 -91.9463 -10.5236 136.8278 -91.8647 94.16 -118.4886 12.8189 -50.8905 48.2699 10.9689 -131.8437 97.1962 -95.5846 121.6028 -9.3573 115.2482 -71.8102 14.0261 15.1735 -171.8849 -86.0487 -94.1746 158.7439 139.4625 32.381 41.6061 -65.4755 -143.0572 109.2492 -27.7634 -135.4569 79.9942 -27.6994 94.9547 -81.7464 177.3025 -29.1871 154.1118 53.1607 -129.2093 54.0897 -46.8615 120.0805 -126.5158 3.5272 116.9309 -95.5747 17.8289 -128.2583 -27.3511 125.3166 -0.3111 100.5961 -106.7362 103.8561 -155.2366 -2.569 43.0424 -64.0307 -76.0986 176.8282 134.9493 27.8761 4.3434 -101.9503 116.1367 9.8431 -94.4468 159.2595 -3.6723 -129.9492 119.6882 -139.1946 94.5284 -15.8341 135.5442 9.2673 -101.0952 -79.3499 29.8307 -158.8116 -26.624 70.242 -170.1458 -56.1382 49.303 36.7729 151.1189 -66.9449 101.8486 -29.9718 -130.9923 -153.9978 74.1817 -26.8387 111.6784 0.8059 2.2626 -108.6099 -104.9517 162.8949 2.7818 115.9191 23.7657 -136.3474 -0.8034 -92.9568 106.9301 -16.7113 94.0551 -71.8714 41.9449 36.9427 150.759 120.9468 11.5313 -61.1766 -170.5921 44.7557 -64.6598 94.2849 -167.1761 -12.152 -16.731 81.8079 -123.1679 -125.3955 -26.8565 128.1677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00027 0.00031 0.00048 0.00059 0.00077 0.00095 0.00120 0.00127 0.00130 0.00156 0.00164 0.00188 0.00215 0.00256 0.00265 0.00284 0.00313 0.00366 0.00380 0.00390 0.00432 0.00442 0.00478 0.00510 0.00519 0.00549 0.00567 0.00598 0.00618 0.00649 0.00665 0.00702 0.00720 0.00744 0.00762 0.00780 0.00806 0.00813 0.00828 0.00860 0.00898 0.00920 0.00936 0.00983 0.01010 0.01025 0.01053 0.01069 0.01093 0.01153 0.01157 0.01243 0.01249 0.01281 0.01290 0.01330 0.01358 0.01372 0.01392 0.01410 0.01461 0.01503 0.01536 0.01568 0.01604 0.01607 0.01672 0.01688 0.01730 0.01765 0.01840 0.01881 0.01978 0.02205 0.03252 0.03605 0.03727 0.03869 0.03939 0.04003 0.04188 0.04283 0.04393 0.04591 0.04829 0.04934 0.05252 0.05377 0.05838 0.07862 0.30092 0.31774 0.33430 0.35461 0.36781 0.39585 0.40696 0.41503 0.42719 0.43385 0.43672 0.43979 0.44303 0.44652 0.45413 0.45771 0.46220 0.46527 0.46769 0.47477 0.47792 0.52663 0.52673 0.52713 0.52798 0.52812 0.52882 0.53037 Angle between quadratic step and forces= 72.83 degrees. 1 2 3 0.00220737 0.00000940 0.00000000 0.00001532 0.00000520 0.00000520 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.36176 1.84968 1.84552 1.82371 1.86053 3.35002 1.84675 1.84541 3.33034 3.49066 1.82330 1.87522 3.39024 3.37046 3.52685 3.22619 1.86230 3.42473 3.50299 3.28533 1.85102 3.40609 3.58047 3.49884 1.85042 1.85520 3.42755 1.85529 1.82413 1.82307 1.86651 3.49346 1.85491 1.82710 3.40373 1.82285 1.86459 3.40700 1.84732 1.85715 3.31638 1.85438 1.85965 3.36081 3.36424 1.86723 1.82374 1.85147 1.86009 1.67553 1.76464 1.81708 1.82828 1.86014 1.68952 1.86400 2.12079 2.15207 1.71394 1.86439 1.69121 2.90496 1.85402 2.09402 2.14892 1.80457 1.67948 1.80875 1.81499 1.81375 1.62603 2.21234 2.38687 1.48704 1.83235 1.76450 1.81952 1.66419 1.96215 1.83267 2.17352 1.96063 1.46500 1.85945 2.16240 1.79712 1.82265 1.88603 1.79941 2.33576 1.82930 1.41544 1.86642 2.18247 1.72515 1.79850 1.86954 1.83762 2.86439 1.96861 2.45621 1.38419 1.84946 1.82647 1.69623 1.75795 1.91095 1.83609 1.55187 1.76125 1.85298 2.19665 2.12837 1.85311 2.86474 3.08139 3.01414 2.96000 3.00364 2.85771 3.00838 2.97949 3.00029 2.99514 3.03583 3.06696 3.09938 3.03040 3.01949 3.10646 3.04610 2.96185 3.13743 3.09320 3.09819 3.15566 3.28462 3.17017 3.14601 3.16174 3.08463 3.07099 3.16025 2.89605 3.02569 3.07913 3.06879 3.21136 3.34965 3.26768 3.11337 2.11052 -1.92161 0.16261 0.34314 2.59420 -1.60476 -0.18367 2.38810 -1.60334 1.64340 -2.06802 0.22373 -0.88821 0.84247 0.19144 -2.30111 1.69639 -1.66827 2.12237 -0.16332 2.01146 -1.25332 0.24480 0.26483 -2.99996 -1.50183 -1.64366 2.77060 2.43408 0.56515 0.72616 -1.14276 -2.49682 1.90676 -0.48456 -2.36417 1.39616 -0.48345 1.65727 -1.42674 3.09451 -0.50941 2.68976 0.92783 -2.25513 0.94404 -0.81789 2.09580 -2.20812 0.06156 2.04083 -1.66809 0.31117 -2.23853 -0.47737 2.18719 -0.00543 1.75573 -1.86290 1.81263 -2.70939 -0.04484 0.75123 -1.11755 -1.32817 3.08623 2.35531 0.48653 0.07581 -1.77937 2.02697 0.17179 -1.64841 2.77960 -0.06409 -2.26804 2.08895 -2.42940 1.64983 -0.27636 2.36569 0.16174 -1.76444 -1.38492 0.52064 -2.77179 -0.46468 1.22595 -2.96960 -0.97980 0.86050 0.64181 2.63752 -1.16841 1.77759 -0.52311 -2.28625 -2.68777 1.29472 -0.46842 1.94916 0.01407 0.03949 -1.89560 -1.83175 2.84305 0.04855 2.02317 0.41479 -2.37971 -0.01402 -1.62240 1.86628 -0.29167 1.64157 -1.25439 0.73208 0.64477 2.63124 2.11092 0.20126 -1.06773 -2.97739 0.78113 -1.12853 1.64558 -2.91777 -0.21209 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-0.00002 -0.00008 0.00164 0.00001 -0.00001 -0.00034 -0.00002 0.00004 0.00083 -0.00001 0.00002 0.00020 0.00000 0.00001 -0.00039 -0.00024 -0.00003 -0.00001 -0.00013 0.00002 0.00058 0.00026 0.00026 0.00002 0.00174 -0.00085 0.00013 0.00006 -0.00157 0.00095 -0.00006 0.00099 0.00182 -0.00003 0.00095 -0.00119 0.00069 -0.00008 -0.00021 0.00010 0.00166 0.00136 -0.00015 0.00019 -0.00205 0.00064 -0.00113 0.00006 -0.00010 0.00059 0.00012 -0.00486 -0.00280 -0.00072 0.00021 0.00838 0.00070 -0.00000 -0.00017 0.00120 -0.00724 -0.00147 0.00207 0.00015 0.00695 0.00171 0.00009 -0.00018 0.00053 -0.00013 -0.00242 0.00222 0.00081 -0.00004 0.00076 0.00033 -0.00037 0.00011 0.00004 -0.00082 -0.00043 -0.00193 0.00130 0.00040 -0.00014 0.00040 0.00012 0.00023 -0.00029 0.00044 0.00041 0.00049 0.00102 -0.00092 -0.00069 0.00008 -0.00048 0.00038 0.00051 -0.00004 0.00009 -0.00194 -0.00147 0.00032 0.00030 0.00027 0.00029 -0.00003 -0.00046 0.00048 -0.00057 -0.00001 -0.00160 0.00055 0.00053 0.00102 -0.00050 -0.00017 -0.00008 0.00140 0.00060 0.00039 -0.00102 -0.00419 0.00195 -0.00126 -0.00443 0.00172 -0.00143 -0.01341 -0.00373 -0.00101 -0.01298 -0.00331 0.00882 0.00957 -0.00073 0.00847 -0.00186 -0.00062 0.00859 -0.00175 -0.00033 -0.00281 -0.00178 0.00004 -0.00243 -0.00140 0.00245 0.00263 0.00183 0.00201 0.00061 0.00080 0.00076 -0.00045 0.00183 0.00063 0.00206 0.00086 -0.00091 0.00057 0.00003 0.00000 0.00148 0.00094 -0.00125 0.00022 -0.00032 0.00182 0.00229 0.00099 0.00146 0.00099 0.00146 -0.00231 -0.00331 0.00030 -0.00058 -0.00157 0.00203 -0.00075 -0.00174 0.00186 0.00049 -0.00008 -0.00128 -0.00185 0.00135 0.00078 -0.00113 -0.00137 0.00170 0.00145 -0.00381 -0.00405 0.00056 -0.00058 0.00032 -0.00031 -0.00145 -0.00055 0.00143 0.00029 0.00120 0.00838 0.00995 0.00177 -0.00910 -0.00662 -0.00249 -0.00307 -0.00241 -0.00670 -0.00483 -0.00820 -0.00786 0.00115 0.00051 -0.00877 0.00025 -0.00039 -0.00108 -0.00127 -0.00164 -0.00183 0.00276 0.00474 0.00019 0.00660 0.00859 0.00403 0.00110 0.00309 -0.00146 0.00195 0.00251 0.00031 0.00033 0.00060 0.00061 0.00165 0.00175 -0.00039 -0.00029 0.00049 0.00058 -0.00192 -0.00410 -0.00081 0.00049 -0.00168 0.00160 0.00030 -0.00187 0.00142 -0.00075 -0.00020 0.00001 -0.00001 0.00002 0.00043 -0.00005 0.00013 0.00035 0.00034 -0.00001 0.00007 -0.00021 0.00001 -0.00159 -0.00080 -0.00002 -0.00012 0.00071 -0.00016 -0.00004 0.00056 -0.00029 0.00025 0.00005 -0.00004 0.00006 -0.00005 -0.00002 -0.00002 -0.00008 0.00163 0.00001 -0.00001 -0.00034 -0.00002 0.00005 0.00084 -0.00001 0.00002 0.00020 0.00000 0.00001 -0.00038 -0.00024 -0.00003 -0.00001 -0.00013 0.00003 0.00058 0.00026 0.00026 0.00001 0.00174 -0.00085 0.00013 0.00006 -0.00157 0.00095 -0.00006 0.00099 0.00181 -0.00003 0.00095 -0.00119 0.00069 -0.00008 -0.00022 0.00010 0.00166 0.00136 -0.00015 0.00019 -0.00205 0.00064 -0.00113 0.00006 -0.00010 0.00059 0.00012 -0.00486 -0.00280 -0.00072 0.00017 0.00839 0.00069 -0.00000 -0.00017 0.00120 -0.00725 -0.00148 0.00207 0.00010 0.00696 0.00170 0.00009 -0.00018 0.00053 -0.00013 -0.00242 0.00222 0.00081 -0.00004 0.00076 0.00033 -0.00037 0.00011 0.00004 -0.00082 -0.00043 -0.00194 0.00130 0.00040 -0.00015 0.00039 0.00012 0.00023 -0.00030 0.00044 0.00040 0.00049 0.00102 -0.00092 -0.00068 0.00008 -0.00048 0.00038 0.00051 -0.00004 0.00009 -0.00194 -0.00146 0.00033 0.00030 0.00027 0.00029 -0.00003 -0.00046 0.00048 -0.00057 -0.00001 -0.00160 0.00055 0.00054 0.00102 -0.00050 -0.00017 -0.00008 0.00140 0.00060 0.00038 -0.00103 -0.00420 0.00196 -0.00126 -0.00443 0.00172 -0.00144 -0.01341 -0.00373 -0.00101 -0.01299 -0.00331 0.00882 0.00957 -0.00073 0.00848 -0.00187 -0.00061 0.00860 -0.00174 -0.00033 -0.00281 -0.00178 0.00004 -0.00243 -0.00140 0.00245 0.00263 0.00183 0.00201 0.00062 0.00080 0.00076 -0.00045 0.00183 0.00063 0.00206 0.00086 -0.00091 0.00057 0.00003 0.00001 0.00148 0.00094 -0.00125 0.00022 -0.00032 0.00182 0.00229 0.00099 0.00146 0.00099 0.00146 -0.00232 -0.00331 0.00030 -0.00058 -0.00157 0.00203 -0.00075 -0.00174 0.00186 0.00050 -0.00008 -0.00127 -0.00185 0.00135 0.00077 -0.00113 -0.00137 0.00170 0.00145 -0.00381 -0.00405 0.00056 -0.00058 0.00032 -0.00031 -0.00145 -0.00055 0.00143 0.00029 0.00119 0.00837 0.00994 0.00173 -0.00909 -0.00662 -0.00249 -0.00307 -0.00241 -0.00670 -0.00483 -0.00820 -0.00784 0.00115 0.00051 -0.00875 0.00024 -0.00039 -0.00108 -0.00127 -0.00164 -0.00183 0.00276 0.00475 0.00019 0.00660 0.00859 0.00403 0.00110 0.00309 -0.00147 0.00195 0.00251 0.00031 0.00033 0.00060 0.00061 0.00166 0.00175 -0.00039 -0.00029 0.00049 0.00058 -0.00192 -0.00410 -0.00081 0.00049 -0.00168 0.00160 0.00030 -0.00187 0.00142 3.36101 1.84948 1.84553 1.82370 1.86055 3.35046 1.84670 1.84554 3.33069 3.49101 1.82329 1.87528 3.39003 3.37047 3.52527 3.22538 1.86228 3.42461 3.50370 3.28517 1.85098 3.40665 3.58018 3.49908 1.85047 1.85516 3.42761 1.85524 1.82411 1.82305 1.86643 3.49510 1.85492 1.82709 3.40339 1.82283 1.86463 3.40784 1.84731 1.85718 3.31659 1.85439 1.85966 3.36042 3.36400 1.86720 1.82373 1.85134 1.86012 1.67611 1.76490 1.81734 1.82829 1.86188 1.68867 1.86413 2.12085 2.15051 1.71488 1.86433 1.69220 2.90677 1.85399 2.09497 2.14774 1.80527 1.67940 1.80853 1.81509 1.81541 1.62739 2.21219 2.38706 1.48499 1.83300 1.76337 1.81958 1.66409 1.96274 1.83279 2.16866 1.95782 1.46428 1.85962 2.17078 1.79781 1.82265 1.88586 1.80061 2.32850 1.82783 1.41751 1.86653 2.18944 1.72685 1.79859 1.86936 1.83815 2.86426 1.96619 2.45844 1.38500 1.84942 1.82723 1.69656 1.75759 1.91106 1.83613 1.55105 1.76083 1.85105 2.19795 2.12877 1.85297 2.86513 3.08151 3.01437 2.95970 3.00408 2.85812 3.00887 2.98051 2.99937 2.99445 3.03591 3.06648 3.09976 3.03090 3.01945 3.10655 3.04416 2.96039 3.13776 3.09351 3.09846 3.15594 3.28459 3.16972 3.14649 3.16118 3.08463 3.06938 3.16079 2.89660 3.02672 3.07864 3.06862 3.21128 3.35105 3.26828 3.11375 2.10949 -1.92581 0.16457 0.34188 2.58976 -1.60304 -0.18511 2.37468 -1.60707 1.64239 -2.08100 0.22043 -0.87939 0.85204 0.19071 -2.29263 1.69453 -1.66887 2.13097 -0.16506 2.01113 -1.25613 0.24302 0.26487 -3.00239 -1.50323 -1.64121 2.77323 2.43591 0.56717 0.72678 -1.14196 -2.49606 1.90631 -0.48273 -2.36354 1.39822 -0.48259 1.65637 -1.42617 3.09454 -0.50941 2.69124 0.92877 -2.25638 0.94427 -0.81821 2.09762 -2.20583 0.06255 2.04229 -1.66710 0.31264 -2.24085 -0.48067 2.18748 -0.00601 1.75416 -1.86087 1.81188 -2.71113 -0.04297 0.75173 -1.11763 -1.32944 3.08438 2.35666 0.48730 0.07468 -1.78074 2.02866 0.17324 -1.65221 2.77555 -0.06354 -2.26862 2.08928 -2.42971 1.64838 -0.27690 2.36712 0.16204 -1.76325 -1.37655 0.53059 -2.77005 -0.47377 1.21933 -2.97209 -0.98286 0.85809 0.63510 2.63269 -1.17661 1.76975 -0.52196 -2.28573 -2.69652 1.29496 -0.46882 1.94808 0.01280 0.03785 -1.89743 -1.82900 2.84780 0.04875 2.02977 0.42338 -2.37568 -0.01293 -1.61931 1.86482 -0.28972 1.64408 -1.25408 0.73240 0.64537 2.63185 2.11258 0.20301 -1.06812 -2.97769 0.78162 -1.12794 1.64366 -2.92187 -0.21290 -0.29152 1.42614 -2.14808 -2.18826 -0.47060 2.23837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.018620 0.002211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.725204e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1298.0278520385 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460987815 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.193954 0.000000 2.993417 3.833755 0.000000 4.050318 6.639153 4.212264 0.000000 4.404574 6.122566 3.870088 0.977260 0.000000 5.620319 6.505632 3.864738 4.551314 3.839907 0.000000 6.383907 7.417787 4.807441 5.129194 4.448157 0.964849 0.000000 3.518805 6.071542 3.829463 0.976551 1.547493 5.006101 5.700485 0.000000 4.870724 6.605756 3.472785 4.365355 3.821486 0.992322 1.571331 4.758920 0.000000 5.776687 0.965066 3.136906 6.192728 5.612619 5.604639 6.510754 5.718833 5.711360 0.000000 5.011999 1.560161 2.459361 5.221088 4.674139 5.076098 6.012927 4.733454 5.133450 0.985489 0.000000 2.846665 4.451585 0.984550 4.839797 4.580747 4.069572 4.948595 4.495424 3.504032 3.744655 3.237644 0.000000 3.663493 4.051475 1.547619 5.705173 5.370282 4.517210 5.385812 5.331236 4.060000 3.337755 3.084329 0.979517 0.000000 3.651745 6.813807 3.121441 4.484221 4.263288 2.689146 3.194922 4.676003 1.707224 5.981552 5.369312 2.775682 3.484694 0.000000 3.160592 7.048422 3.283462 3.776986 3.729036 3.100674 3.593500 3.998005 2.176695 6.284166 5.556522 3.082529 3.947707 0.979200 0.000000 3.181519 5.962673 2.252086 4.520651 4.269746 2.977549 3.680511 4.521082 2.126889 5.150489 4.572694 1.802426 2.514213 0.981728 1.547874 0.000000 5.364122 3.394956 3.025577 7.191727 6.734731 5.609307 6.442275 6.775282 5.387175 2.786694 3.118407 2.805012 1.851505 5.136344 5.710900 4.218029 0.000000 5.439036 2.442047 2.857860 6.815972 6.308232 5.522052 6.399054 6.371915 5.422123 1.812291 2.254563 2.967546 2.175085 5.372645 5.861160 4.459844 0.981778 0.000000 6.046300 3.900511 3.558192 7.634212 7.093989 5.445496 6.197855 7.319512 5.310425 3.204096 3.624307 3.312257 2.392341 5.241236 5.936900 4.410942 0.965288 1.544786 0.000000 2.812515 7.580704 4.030330 2.741915 3.154977 4.328057 4.795438 2.971755 3.604629 6.968524 6.092545 4.079000 5.052078 2.787336 1.813781 3.108636 6.863601 6.868046 7.262398 0.000000 3.486689 8.530080 4.990403 3.223895 3.760991 4.978424 5.306894 3.559412 4.264069 7.928315 7.044295 4.996905 5.964644 3.457198 2.490865 3.921418 7.790663 7.822430 8.176669 0.964729 0.000000 3.128240 7.222130 3.968356 1.762339 2.245810 4.216555 4.728731 2.113571 3.679425 6.652817 5.726313 4.251408 5.216195 3.268004 2.372136 3.493194 6.944427 6.808637 7.359247 0.987714 1.564858 0.000000 6.143868 4.858438 3.425777 6.205650 5.445891 2.771965 3.401906 6.271540 3.051280 3.899931 3.847362 3.529586 3.317349 3.912394 4.648753 3.511353 3.500626 3.437700 3.042417 6.092558 6.939586 6.039169 0.000000 5.879886 5.379283 3.401187 5.565354 4.799007 1.794037 2.441106 5.756797 2.170526 4.423706 4.165290 3.551854 3.606518 3.312801 3.996983 3.112384 4.203026 4.128171 3.868090 5.421208 6.219940 5.350033 0.981579 0.000000 5.387675 4.388442 2.656840 5.970005 5.307758 3.100062 3.861528 5.911810 3.101784 3.432166 3.346183 2.655839 2.357655 3.546850 4.269355 2.944210 2.671192 2.701090 2.362412 5.694696 6.582155 5.704421 0.966861 1.539910 0.000000 2.746614 5.215992 3.389887 2.824960 3.189304 5.960777 6.797269 1.866331 5.596629 5.051970 4.127532 3.996575 4.698596 5.149112 4.598435 4.676507 6.004465 5.610934 6.735515 3.797286 4.485021 3.304991 6.509173 6.243122 5.920930 0.000000 3.285462 5.437877 4.135242 3.601345 4.024014 6.909179 7.753648 2.628133 6.552165 5.437577 4.577176 4.709614 5.324180 6.055115 5.501978 5.544377 6.490782 6.068303 7.288353 4.618800 5.227716 4.153140 7.319123 7.116883 6.697714 0.964610 0.000000 1.778968 5.470410 3.081616 3.159738 3.561120 5.843693 6.674039 2.323420 5.331960 5.221938 4.339188 3.470753 4.228654 4.606659 4.052917 4.112336 5.691122 5.453644 6.436272 3.324515 4.028419 3.082970 6.372259 6.112361 5.701313 0.986697 1.568001 0.000000 7.303383 3.490264 4.370383 6.558846 5.686945 4.511879 5.173577 6.488762 5.072129 2.806719 3.025575 4.961262 4.688735 6.081868 6.541032 5.564232 4.282223 3.596473 4.046062 7.494602 8.391399 7.104860 2.779253 3.233602 3.106722 6.613374 7.235208 6.853395 0.000000 6.817891 2.514501 3.904750 6.401545 5.607693 4.889136 5.662084 6.188339 5.298799 1.853701 2.191733 4.533528 4.203489 6.072210 6.481461 5.430663 3.695270 2.881721 3.638378 7.344249 8.274957 6.960629 3.080156 3.602073 3.103382 6.059142 6.604041 6.301300 0.977558 0.000000 6.842808 3.870412 3.899026 6.323786 5.463919 3.744711 4.406299 6.310340 4.264318 3.022908 3.134509 4.365967 4.105769 5.273496 5.817188 4.790555 3.864925 3.355956 3.533463 6.934521 7.822863 6.643748 1.801175 2.303046 2.228987 6.495729 7.200372 6.610903 0.982764 1.534659 0.000000 5.327474 5.398569 3.651691 2.818681 1.847179 2.759725 3.415296 3.185939 3.163976 4.749175 3.974504 4.414666 4.971205 4.215649 4.089432 4.149921 6.000637 5.507240 6.154835 4.307205 5.027739 3.626416 4.059110 3.433087 4.168663 4.342563 5.186798 4.676757 4.082305 4.218952 3.857291 0.000000 5.340426 5.722592 3.567597 3.298801 2.404051 1.783569 2.449876 3.739853 2.278200 4.954734 4.258417 4.166228 4.707550 3.555442 3.577363 3.602276 5.784620 5.420731 5.827074 4.147428 4.862571 3.647057 3.446124 2.677393 3.644419 4.858660 5.763805 5.014088 4.052769 4.307304 3.610839 0.981298 0.000000 6.126757 5.159985 4.132812 3.651906 2.682365 3.200153 3.797057 3.941747 3.795516 4.548679 3.895561 4.944973 5.352544 4.992345 4.976600 4.858731 6.105544 5.510545 6.191019 5.285063 6.011697 4.599216 4.041044 3.542774 4.284806 4.952118 5.720263 5.377021 3.487078 3.728042 3.441152 0.984087 1.569277 0.000000 7.578617 4.979856 5.200266 5.317741 4.377207 4.393655 4.893553 5.490877 5.143208 4.488132 4.150795 6.023764 6.183146 6.442079 6.577296 6.203356 6.438213 5.710406 6.400498 7.027230 7.780724 6.356612 4.386795 4.186035 4.802204 6.235424 6.876669 6.741909 2.741156 3.179692 3.123484 2.758042 3.145287 1.780278 0.000000 7.385823 4.286333 4.759678 5.665949 4.732878 4.284398 4.868510 5.737004 4.990800 3.732231 3.545041 5.533654 5.557144 6.216288 6.469386 5.870557 5.614246 4.883034 5.525535 7.110606 7.930831 6.534215 3.691147 3.682339 4.092939 6.245453 6.886575 6.666830 1.754955 2.246182 2.226027 3.054412 3.283647 2.190966 0.988096 0.000000 7.792926 4.813953 5.522232 5.446560 4.574525 5.218254 5.767698 5.515753 5.897305 4.499833 4.163866 6.414877 6.569763 7.076821 7.135871 6.774877 6.763623 5.949265 6.821912 7.412503 8.166800 6.673971 5.131408 4.998090 5.438547 6.145197 6.676225 6.763010 3.172713 3.401147 3.738547 3.219817 3.809715 2.290677 0.965082 1.551699 0.000000 3.844298 3.219373 1.772756 3.501593 3.021781 4.215407 5.156620 3.039306 4.152477 2.711814 1.738520 2.755477 3.150006 4.317213 4.258646 3.669927 4.067519 3.476524 4.585571 4.499793 5.426837 4.036643 4.028527 3.934650 3.552642 2.766120 3.456921 3.018232 3.864432 3.348234 3.747791 2.762522 3.149662 3.053240 4.019491 3.750291 4.113266 0.000000 3.349205 3.738223 2.181786 3.063359 2.841608 4.819315 5.734470 2.385864 4.641526 3.417685 2.444984 3.073208 3.609803 4.574332 4.320571 3.967350 4.688260 4.152589 5.316456 4.186118 5.065888 3.673472 4.930957 4.770127 4.403183 1.802909 2.485615 2.184270 4.814063 4.264174 4.726270 3.178375 3.674461 3.605338 4.704971 4.566738 4.688246 0.979753 0.000000 0.978810 6.688898 3.221828 3.497228 3.901967 5.117568 5.799573 3.170075 4.336690 6.187256 5.366413 3.121387 4.048703 3.131649 2.449329 2.907938 5.848634 5.913656 6.428257 1.848661 2.517435 2.283114 6.070860 5.658214 5.419859 2.957409 3.642951 2.118223 7.370377 6.999375 6.858208 4.939195 4.888619 5.821845 7.402166 7.298846 7.681405 3.992329 3.541330 0.000000 4.240595 3.905376 2.254625 2.999320 2.314311 3.533661 4.429612 2.797632 3.609120 3.315319 2.408794 3.189593 3.678437 4.089618 4.002707 3.631070 4.668315 4.106877 5.035295 4.244227 5.133320 3.675595 3.825130 3.533634 3.555022 3.147303 3.939907 3.457170 3.710226 3.430694 3.548610 1.778461 2.237985 2.137583 3.359733 3.250701 3.568291 0.984316 1.570386 4.161456 0.000000 0.976608 5.538146 2.182936 4.292973 4.434457 5.088756 5.899752 3.801838 4.356623 5.044600 4.350844 1.894703 2.693186 3.173171 2.929373 2.503451 4.421885 4.545883 5.079752 3.136370 3.942206 3.439686 5.294703 5.117787 4.492346 3.047263 3.668322 2.188108 6.550917 6.065530 6.048504 5.016894 4.941876 5.749539 7.100503 6.803713 7.370122 3.367505 3.096424 1.542054 3.823998 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1246,1.8908,-.4299;2.6563,1.7296,-2.6479;-.2045,1.304,-.1315;-2.5511,-2.0693,-1.0575;-1.625,-2.2347,-.793;.28,-1.5189,2.4633;.2548,-2.096,3.2361;-2.4995,-1.3323,-1.6961;-.4528,-.859,2.5741;2.4869,1.4677,-1.7346;1.6273,.9857,-1.7414;-.4475,1.989,.5326;.3344,2.5783,.5619;-1.5719,.4297,2.5348;-2.342,.0812,2.0404;-1.1349,1.0403,1.9024;1.9912,3.3481,.2613;2.2487,2.7329,-.4591;2.6149,3.1706,.9764;-3.64,-.5194,.9249;-4.4942,-.8621,1.2142;-3.2936,-1.1569,.2548;2.3004,.3184,1.9874;1.627,-.3636,2.1994;1.7938,1.0451,1.6002;-2.3649,.3209,-2.5517;-2.6147,.6428,-3.4261;-2.7091,.973,-1.8961;3.7666,-.5189,-.2202;3.4519,.1458,-.8642;3.2828,-.2788,.6008;.1104,-2.3339,-.1679;.1831,-2.1214,.7874;1.0046,-2.6354,-.4469;2.6929,-2.9414,-.9218;3.1042,-2.068,-.7113;2.7477,-3.0222,-1.8819;.149,.1316,-1.4134;-.6733,.183,-1.9436;-3.4128,1.1176,.0965;.1435,-.7541,-.9839;-2.2368,2.0992,-.0805; 0.3779317 0.2629857 0.2402360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.65D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74553393336 -1070.74553393 1 1.067082046196e+03 -5.125892582214e+03 1.690069894180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.07D+01 1.55D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.87D+00 1.46D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.19D-02 1.65D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.20D-05 6.57D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.77D-08 1.73D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.15D-10 6.36D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.54D-14 2.99D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.40D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.234 1.031 157.375 -1.457 0.754 156.494 145.827 1.134 145.308 -0.889 -0.616 146.485 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15182S Tue Nov 5 02:48:11 2024 -19.12985 -19.12971 -19.12872 -19.12834 -19.12404 -19.12198 -19.12110 -19.12008 -19.11736 -19.11685 -19.11662 -19.11644 -19.11344 -19.11209 -1.03018 -1.02367 -1.02292 -1.01770 -1.01535 -1.01225 -1.01084 -1.00761 -1.00644 -1.00056 -0.99867 -0.99273 -0.99186 -0.98887 -0.54764 -0.54387 -0.54294 -0.53957 -0.53506 -0.53322 -0.53142 -0.52885 -0.52853 -0.52617 -0.52232 -0.52130 -0.51903 -0.51712 -0.45310 -0.43999 -0.43401 -0.41986 -0.41640 -0.40722 -0.40097 -0.39765 -0.39448 -0.39012 -0.38337 -0.37816 -0.37538 -0.36258 -0.33122 -0.32987 -0.32948 -0.32897 -0.32449 -0.32277 -0.32252 -0.32030 -0.32023 -0.31944 -0.31876 -0.31708 -0.31441 -0.31281 -0.00195 0.02667 0.03713 0.03805 0.05972 0.06661 0.07054 0.07653 0.09051 0.09561 0.10509 0.11003 0.11365 0.11589 0.11927 0.12390 0.13069 0.13670 0.14367 0.14755 0.14925 0.15453 0.15755 0.16287 0.16443 0.16816 0.17591 0.17938 0.18693 0.18783 0.19676 0.20165 0.20547 0.20688 0.20948 0.21358 0.21689 0.22031 0.22542 0.22786 0.23380 0.23585 0.24244 0.24791 0.25544 0.25582 0.25810 0.25928 0.26675 0.26818 0.27208 0.27412 0.27795 0.28013 0.28069 0.28491 0.28543 0.28902 0.29412 0.29501 0.29815 0.29865 0.30055 0.30770 0.31208 0.32337 0.32825 0.34450 0.34923 0.36505 0.39869 0.40793 0.41947 0.43352 0.44705 0.45801 0.46737 0.46996 0.47864 0.48005 0.49939 0.50475 0.50542 0.52511 0.52881 0.53361 0.54761 0.54957 0.55531 0.55556 0.56868 0.57408 0.58187 0.58993 0.59874 0.60373 0.60597 0.61576 0.61799 0.63195 0.63555 0.64486 0.64955 0.65633 0.65924 0.67102 0.67576 0.68918 0.69878 0.71208 0.72142 0.72476 0.94616 0.94790 0.95078 0.95443 0.96927 0.97329 0.98131 0.99245 0.99441 0.99783 1.00733 1.01004 1.02541 1.02650 1.03275 1.03531 1.04607 1.04706 1.05541 1.05875 1.06519 1.06830 1.07315 1.07557 1.08069 1.09134 1.09298 1.10632 1.10817 1.11325 1.11703 1.12571 1.13146 1.13280 1.13650 1.13965 1.15085 1.15515 1.17323 1.18398 1.19053 1.21490 1.25531 1.26714 1.27287 1.28291 1.28515 1.29219 1.29984 1.30483 1.30909 1.31740 1.32028 1.32457 1.32909 1.34125 1.35117 1.36124 1.36766 1.37717 1.38760 1.39750 1.40514 1.41119 1.41851 1.42669 1.43180 1.43881 1.44436 1.45238 1.45675 1.47213 1.47578 1.47836 1.48416 1.49966 1.52003 1.52662 1.53960 1.54878 1.55352 1.56464 1.57072 1.58643 1.59364 1.60271 1.61341 1.61838 1.63663 1.64344 1.65328 1.66395 1.68666 1.69138 1.70156 1.71130 1.71619 1.73149 1.73546 1.74528 1.76211 1.77036 1.78516 1.79811 1.80662 1.80890 1.81688 1.82728 1.83838 1.86570 1.87241 1.89632 2.03057 2.03714 2.04297 2.05084 2.05541 2.06229 2.12558 2.16033 2.16784 2.23124 2.24757 2.26008 2.28179 2.29352 2.33897 2.34563 2.34810 2.35430 2.37381 2.39451 2.39760 2.40809 2.41370 2.43005 2.44295 2.45549 2.46734 2.49371 2.52716 2.56057 2.56420 2.57514 2.57901 2.60497 2.66580 2.67962 2.68446 2.69003 2.69933 2.71042 2.73230 2.73626 2.75523 2.75977 2.77167 2.78825 2.79231 2.79731 2.81374 2.82209 2.83945 2.84779 2.86585 2.89016 2.92362 2.92929 3.06702 3.07222 3.07787 3.08194 3.09004 3.09190 3.09931 3.10231 3.10649 3.11082 3.11757 3.11954 3.12665 3.12810 3.13658 3.13795 3.14161 3.14796 3.15357 3.16144 3.16721 3.16955 3.17719 3.18334 3.18716 3.19745 3.21448 3.22480 3.29827 3.30869 3.30971 3.31273 3.31690 3.32139 3.33097 3.34376 3.34828 3.36038 3.36386 3.37417 3.37923 3.42369 3.69758 3.69888 3.70645 3.70805 3.71597 3.72155 3.73002 3.73970 3.74508 3.75215 3.75867 3.76935 3.78217 3.80895 3.90421 3.90762 3.91694 3.92467 3.92686 3.93238 3.93954 3.94943 3.95443 3.95809 3.96622 3.97229 3.98900 4.01949 5.00797 5.01280 5.01608 5.02014 5.02837 5.02897 5.03634 5.04057 5.05114 5.05485 5.06162 5.09338 5.10320 5.14218 5.37854 5.38248 5.39203 5.40977 5.41756 5.44290 5.45002 5.45700 5.47049 5.48548 5.49910 5.50338 5.56582 5.59063 5.65398 5.65695 5.66251 5.66825 5.67671 5.68028 5.68566 5.69549 5.70006 5.73539 5.74782 5.75128 5.79429 5.82324 49.88606 49.89882 49.90289 49.91211 49.91324 49.92108 49.93474 49.93487 49.93731 49.94871 49.95768 49.96905 49.97624 49.99739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.718418 0.339397 0.417922 -0.723641 0.381979 -0.787680 0.354404 0.364500 0.422355 -0.754886 0.411590 -0.847030 0.418166 -0.750397 0.385174 0.370467 -0.690430 0.404304 0.298753 -0.770578 0.354998 0.404925 -0.710774 0.404278 0.317192 -0.787277 0.367596 0.403799 -0.754365 0.369043 0.372455 -0.850563 0.410841 0.442696 -0.747983 0.425619 0.310492 -0.792614 0.425739 0.362404 0.380826 0.364721 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.008707 0.022838 -0.010920 -0.003899 -0.010942 0.005243 0.012627 -0.010655 0.010696 -0.015882 -0.012867 0.002974 -0.011872 0.013952 -0.00000 -7.77658366e-01 5.00970343e-02 -1.89730991e+00 1.58234272e+02 1.03113412e+00 1.57374935e+02 -1.45714533e+00 7.54145406e-01 1.56493897e+02 -14.1698 -4.9675 -0.0003 0.0004 0.0009 9.9963 26.3228 40.9807 42.6878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2356 40.9483 42.4937 45.0387 49.4899 53.8218 58.1575 61.7566 64.3411 69.7752 71.5810 81.1679 84.9531 105.9995 126.3162 136.5767 140.7463 146.9096 152.8407 159.6160 180.1787 186.7020 191.5562 194.6487 197.1962 206.0172 210.0526 213.9104 216.9135 221.6375 225.4979 230.7638 238.7908 254.4983 258.2460 267.5667 273.2254 277.3457 286.7288 297.1643 311.0217 322.6010 372.2922 419.4863 430.9521 446.7106 455.4167 459.2430 474.9674 503.2862 513.1241 542.8425 552.0176 570.2260 574.0882 590.1463 608.1748 610.8165 626.5160 631.3083 642.5409 663.0266 675.2293 680.1570 698.1913 704.5201 718.5734 733.5336 746.3397 758.3354 762.3276 775.0506 797.9544 813.4948 837.6108 856.3417 877.8897 891.9858 1597.4360 1599.6296 1601.7201 1610.6262 1617.9373 1623.6385 1632.5842 1634.6432 1638.4704 1651.4836 1656.6869 1657.3047 1663.8793 1666.4771 3223.3925 3306.3234 3323.7325 3341.3413 3352.2809 3365.8687 3401.5136 3431.7096 3437.7065 3459.3808 3468.0200 3472.0283 3493.1033 3507.1910 3514.0919 3521.2972 3542.9390 3558.5610 3560.0335 3588.1076 3598.8162 3827.7668 3828.6659 3829.9280 3832.1043 3834.2322 3835.0320 3837.9131 5.5325 5.9214 5.2776 6.0934 5.9558 5.9148 6.5304 6.9087 5.9998 6.9158 7.2499 6.8233 6.5306 6.2687 5.6871 2.2653 4.6694 2.2525 1.8915 3.5876 4.9432 5.0222 5.0838 5.4779 4.5639 3.5968 4.4560 4.0970 4.3807 5.0049 3.7032 5.4061 4.5034 1.8460 4.2561 2.8847 3.6665 1.4149 4.5890 1.3152 4.6381 1.2260 1.1258 1.0560 1.0716 1.0464 1.0715 1.0778 1.0742 1.0296 1.0375 1.0427 1.0327 1.0403 1.0317 1.0388 1.0351 1.0387 1.0464 1.0422 1.0451 1.0460 1.0375 1.0534 1.0558 1.0479 1.0436 1.0618 1.0461 1.0503 1.0407 1.0454 1.0326 1.0458 1.0434 1.0341 1.0275 1.0363 1.0744 1.0772 1.0745 1.0733 1.0728 1.0722 1.0704 1.0731 1.0714 1.0719 1.0699 1.0686 1.0722 1.0635 1.0677 1.0652 1.0658 1.0616 1.0643 1.0659 1.0587 1.0664 1.0686 1.0726 1.0661 1.0623 1.0672 1.0629 1.0693 1.0751 1.0560 1.0499 1.0666 1.0768 1.0827 1.0649 1.0665 1.0668 1.0674 1.0668 1.0671 1.0673 0.0019 0.0058 0.0056 0.0073 0.0086 0.0101 0.0130 0.0155 0.0146 0.0198 0.0219 0.0265 0.0278 0.0415 0.0535 0.0249 0.0545 0.0286 0.0260 0.0539 0.0946 0.1031 0.1099 0.1223 0.1046 0.0899 0.1158 0.1105 0.1214 0.1449 0.1109 0.1696 0.1513 0.0704 0.1672 0.1217 0.1613 0.0641 0.2223 0.0684 0.2643 0.0752 0.0919 0.1095 0.1173 0.1230 0.1309 0.1339 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1298.0278520385 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460987815 PCM SMD-Coulomb. 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0.3779317 0.2629857 0.2402360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.65D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74553393342 -1070.74553393 1 1.067081971701e+03 -5.125892561911e+03 1.690069948372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT185.800S Tue Nov 5 02:48:35 2024 -19.12985 -19.12972 -19.12872 -19.12833 -19.12404 -19.12198 -19.12110 -19.12008 -19.11736 -19.11685 -19.11662 -19.11644 -19.11344 -19.11209 -1.03018 -1.02367 -1.02292 -1.01770 -1.01535 -1.01225 -1.01084 -1.00761 -1.00644 -1.00056 -0.99867 -0.99273 -0.99186 -0.98887 -0.54764 -0.54387 -0.54294 -0.53957 -0.53506 -0.53322 -0.53142 -0.52885 -0.52853 -0.52617 -0.52232 -0.52130 -0.51903 -0.51712 -0.45310 -0.43999 -0.43401 -0.41986 -0.41639 -0.40722 -0.40097 -0.39765 -0.39448 -0.39012 -0.38337 -0.37816 -0.37538 -0.36258 -0.33122 -0.32987 -0.32948 -0.32897 -0.32449 -0.32277 -0.32252 -0.32030 -0.32023 -0.31944 -0.31876 -0.31708 -0.31441 -0.31281 -0.00195 0.02667 0.03713 0.03805 0.05972 0.06661 0.07054 0.07653 0.09051 0.09561 0.10509 0.11003 0.11365 0.11589 0.11927 0.12390 0.13069 0.13670 0.14367 0.14755 0.14925 0.15453 0.15755 0.16287 0.16443 0.16816 0.17591 0.17938 0.18693 0.18783 0.19676 0.20165 0.20547 0.20688 0.20948 0.21358 0.21689 0.22031 0.22542 0.22786 0.23380 0.23585 0.24244 0.24791 0.25544 0.25582 0.25810 0.25928 0.26675 0.26818 0.27208 0.27412 0.27795 0.28013 0.28069 0.28491 0.28543 0.28902 0.29412 0.29501 0.29815 0.29865 0.30055 0.30771 0.31208 0.32337 0.32825 0.34450 0.34923 0.36505 0.39869 0.40793 0.41947 0.43352 0.44706 0.45801 0.46737 0.46996 0.47864 0.48005 0.49939 0.50475 0.50542 0.52511 0.52881 0.53361 0.54761 0.54957 0.55531 0.55556 0.56868 0.57408 0.58187 0.58993 0.59874 0.60373 0.60597 0.61576 0.61799 0.63195 0.63555 0.64486 0.64955 0.65633 0.65924 0.67102 0.67576 0.68918 0.69878 0.71208 0.72142 0.72476 0.94616 0.94790 0.95078 0.95443 0.96927 0.97329 0.98131 0.99245 0.99441 0.99783 1.00733 1.01004 1.02541 1.02650 1.03275 1.03531 1.04607 1.04706 1.05541 1.05875 1.06519 1.06830 1.07315 1.07557 1.08069 1.09134 1.09298 1.10632 1.10817 1.11325 1.11703 1.12571 1.13146 1.13280 1.13650 1.13965 1.15085 1.15515 1.17323 1.18398 1.19053 1.21490 1.25531 1.26714 1.27287 1.28291 1.28515 1.29219 1.29984 1.30483 1.30909 1.31740 1.32028 1.32457 1.32909 1.34125 1.35117 1.36124 1.36766 1.37717 1.38760 1.39750 1.40514 1.41119 1.41851 1.42669 1.43180 1.43881 1.44436 1.45238 1.45675 1.47213 1.47578 1.47836 1.48416 1.49966 1.52003 1.52662 1.53960 1.54878 1.55352 1.56464 1.57072 1.58643 1.59364 1.60271 1.61341 1.61838 1.63663 1.64344 1.65328 1.66395 1.68666 1.69138 1.70156 1.71130 1.71619 1.73149 1.73546 1.74528 1.76211 1.77036 1.78516 1.79811 1.80662 1.80890 1.81688 1.82728 1.83838 1.86570 1.87241 1.89632 2.03057 2.03714 2.04297 2.05084 2.05541 2.06229 2.12558 2.16033 2.16784 2.23124 2.24757 2.26008 2.28179 2.29352 2.33897 2.34563 2.34810 2.35430 2.37381 2.39451 2.39760 2.40809 2.41370 2.43005 2.44295 2.45549 2.46734 2.49371 2.52716 2.56057 2.56420 2.57514 2.57901 2.60497 2.66580 2.67962 2.68446 2.69003 2.69933 2.71042 2.73230 2.73626 2.75523 2.75977 2.77167 2.78825 2.79231 2.79731 2.81374 2.82209 2.83945 2.84779 2.86585 2.89016 2.92362 2.92929 3.06702 3.07222 3.07787 3.08194 3.09005 3.09190 3.09931 3.10231 3.10649 3.11082 3.11757 3.11954 3.12665 3.12810 3.13659 3.13795 3.14161 3.14796 3.15357 3.16144 3.16721 3.16955 3.17719 3.18334 3.18716 3.19745 3.21448 3.22480 3.29827 3.30869 3.30971 3.31273 3.31690 3.32139 3.33097 3.34376 3.34828 3.36038 3.36386 3.37417 3.37923 3.42369 3.69758 3.69888 3.70645 3.70805 3.71597 3.72155 3.73002 3.73970 3.74508 3.75215 3.75867 3.76935 3.78217 3.80895 3.90421 3.90762 3.91694 3.92467 3.92686 3.93238 3.93954 3.94943 3.95444 3.95809 3.96622 3.97229 3.98900 4.01949 5.00797 5.01281 5.01608 5.02014 5.02837 5.02898 5.03634 5.04057 5.05114 5.05485 5.06162 5.09338 5.10320 5.14218 5.37854 5.38249 5.39203 5.40977 5.41756 5.44290 5.45002 5.45700 5.47049 5.48548 5.49910 5.50338 5.56582 5.59063 5.65398 5.65695 5.66251 5.66825 5.67671 5.68028 5.68566 5.69549 5.70006 5.73539 5.74782 5.75128 5.79429 5.82324 49.88606 49.89882 49.90289 49.91211 49.91324 49.92108 49.93474 49.93487 49.93731 49.94871 49.95768 49.96905 49.97625 49.99739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.718418 0.339398 0.417922 -0.723641 0.381979 -0.787678 0.354404 0.364500 0.422354 -0.754887 0.411590 -0.847029 0.418165 -0.750397 0.385173 0.370467 -0.690430 0.404304 0.298753 -0.770576 0.354997 0.404925 -0.710774 0.404278 0.317192 -0.787277 0.367596 0.403799 -0.754365 0.369043 0.372455 -0.850564 0.410841 0.442696 -0.747982 0.425618 0.310491 -0.792612 0.425738 0.362404 0.380826 0.364721 -0.00000 -1.9766 0.1273 -4.8225 5.2134 -111.2800 -119.3992 -75.1542 13.4269 -8.8317 -12.8209 -9.3355 -17.4548 26.7902 13.4269 -8.8317 -12.8209 -131.2104 -15.7515 -88.7034 22.4531 11.7821 -23.2589 11.0206 -17.4702 15.0284 29.7192 -3343.7880 -2268.5815 -1135.9551 305.3118 -206.2218 28.7922 -24.2749 29.7488 -194.1976 -1001.6518 -626.7861 -394.3935 -57.8196 -53.3876 -17.2131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7455339 RMSD=7.581e-09 Dipole=-0.1795758,-0.0633138,-2.04225 Quadrupole=9.5148683,-19.1406588,9.6257905,-6.6675818,13.9502399,-5.1414489 PG=C01 [X(H28O14)] 0 0.5921518319 -3.2624435301 -1.5868036475 0 -3.7875248893 1.0996428738 -1.1922226855 0 -0.7907597528 -1.042723301 -0.1304575303 0 2.7126559242 0.1427636302 -2.1463615196 0 2.3178899682 0.7895670798 -1.5292379357 0 1.7101097335 0.6790321504 2.260652748 0 2.3843848645 0.8915479328 2.9172530535 0 1.9579611034 -0.2025871442 -2.6609689338 0 1.770357549 -0.2972203145 2.0933099569 0 -3.1875220579 0.9556469113 -0.4501886147 0 -2.3055499883 0.7588425567 -0.84335801 0 -0.8751158892 -1.8613030899 0.4100518649 0 -1.7725518567 -1.7978930417 0.7974043356 0 1.599364763 -1.9409851064 1.6650435651 0 2.165880275 -2.0570159722 0.8748349665 0 0.6842439726 -1.9494810126 1.309696692 0 -3.4707992265 -1.2248503635 1.2617828784 0 -3.4626587786 -0.4337660917 0.6803993871 0 -3.5082014015 -0.874223121 2.1603612133 0 3.0336397871 -2.1729375967 -0.7136731784 0 3.9179786958 -2.5410902933 -0.8281712883 0 3.0167243768 -1.3212859527 -1.2136561856 0 -1.0118318792 0.7507509518 2.7799589338 0 -0.0388351434 0.7642947609 2.6511543891 0 -1.3132743477 -0.0061915766 2.2593914671 0 0.4498086041 -1.1080496894 -3.2845115587 0 0.0928178598 -1.2854156207 -4.1629031444 0 0.4503472109 -1.9653011441 -2.7959515767 0 -2.140071118 2.8445645123 1.3421585032 0 -2.6106493112 2.3190815328 0.6653700899 0 -1.7114647379 2.1570276146 1.8984087543 0 1.4784737023 1.8160701476 -0.2432584494 0 1.6123513352 1.4710637153 0.6655834135 0 1.0117407602 2.676286493 -0.1402297356 0 -0.0314161946 4.0958643713 0.1166959479 0 -0.8218182275 3.6707914293 0.5301091424 0 -0.3393314166 4.427652177 -0.7356468905 0 -0.655651898 0.3544636475 -1.2131758017 0 -0.3407532784 -0.0770926161 -2.0344641595 0 1.4860703629 -3.0142039752 -1.2747844241 0 0.0994658232 0.8892883586 -0.8775595184 0 -0.0042287171 -2.9332919762 -0.8869805004 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1298.0278520385 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460987815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.193954 0.000000 2.993417 3.833755 0.000000 4.050318 6.639153 4.212264 0.000000 4.404574 6.122566 3.870088 0.977260 0.000000 5.620319 6.505632 3.864738 4.551314 3.839907 0.000000 6.383907 7.417787 4.807441 5.129194 4.448157 0.964849 0.000000 3.518805 6.071542 3.829463 0.976551 1.547493 5.006101 5.700485 0.000000 4.870724 6.605756 3.472785 4.365355 3.821486 0.992322 1.571331 4.758920 0.000000 5.776687 0.965066 3.136906 6.192728 5.612619 5.604639 6.510754 5.718833 5.711360 0.000000 5.011999 1.560161 2.459361 5.221088 4.674139 5.076098 6.012927 4.733454 5.133450 0.985489 0.000000 2.846665 4.451585 0.984550 4.839797 4.580747 4.069572 4.948595 4.495424 3.504032 3.744655 3.237644 0.000000 3.663493 4.051475 1.547619 5.705173 5.370282 4.517210 5.385812 5.331236 4.060000 3.337755 3.084329 0.979517 0.000000 3.651745 6.813807 3.121441 4.484221 4.263288 2.689146 3.194922 4.676003 1.707224 5.981552 5.369312 2.775682 3.484694 0.000000 3.160592 7.048422 3.283462 3.776986 3.729036 3.100674 3.593500 3.998005 2.176695 6.284166 5.556522 3.082529 3.947707 0.979200 0.000000 3.181519 5.962673 2.252086 4.520651 4.269746 2.977549 3.680511 4.521082 2.126889 5.150489 4.572694 1.802426 2.514213 0.981728 1.547874 0.000000 5.364122 3.394956 3.025577 7.191727 6.734731 5.609307 6.442275 6.775282 5.387175 2.786694 3.118407 2.805012 1.851505 5.136344 5.710900 4.218029 0.000000 5.439036 2.442047 2.857860 6.815972 6.308232 5.522052 6.399054 6.371915 5.422123 1.812291 2.254563 2.967546 2.175085 5.372645 5.861160 4.459844 0.981778 0.000000 6.046300 3.900511 3.558192 7.634212 7.093989 5.445496 6.197855 7.319512 5.310425 3.204096 3.624307 3.312257 2.392341 5.241236 5.936900 4.410942 0.965288 1.544786 0.000000 2.812515 7.580704 4.030330 2.741915 3.154977 4.328057 4.795438 2.971755 3.604629 6.968524 6.092545 4.079000 5.052078 2.787336 1.813781 3.108636 6.863601 6.868046 7.262398 0.000000 3.486689 8.530080 4.990403 3.223895 3.760991 4.978424 5.306894 3.559412 4.264069 7.928315 7.044295 4.996905 5.964644 3.457198 2.490865 3.921418 7.790663 7.822430 8.176669 0.964729 0.000000 3.128240 7.222130 3.968356 1.762339 2.245810 4.216555 4.728731 2.113571 3.679425 6.652817 5.726313 4.251408 5.216195 3.268004 2.372136 3.493194 6.944427 6.808637 7.359247 0.987714 1.564858 0.000000 6.143868 4.858438 3.425777 6.205650 5.445891 2.771965 3.401906 6.271540 3.051280 3.899931 3.847362 3.529586 3.317349 3.912394 4.648753 3.511353 3.500626 3.437700 3.042417 6.092558 6.939586 6.039169 0.000000 5.879886 5.379283 3.401187 5.565354 4.799007 1.794037 2.441106 5.756797 2.170526 4.423706 4.165290 3.551854 3.606518 3.312801 3.996983 3.112384 4.203026 4.128171 3.868090 5.421208 6.219940 5.350033 0.981579 0.000000 5.387675 4.388442 2.656840 5.970005 5.307758 3.100062 3.861528 5.911810 3.101784 3.432166 3.346183 2.655839 2.357655 3.546850 4.269355 2.944210 2.671192 2.701090 2.362412 5.694696 6.582155 5.704421 0.966861 1.539910 0.000000 2.746614 5.215992 3.389887 2.824960 3.189304 5.960777 6.797269 1.866331 5.596629 5.051970 4.127532 3.996575 4.698596 5.149112 4.598435 4.676507 6.004465 5.610934 6.735515 3.797286 4.485021 3.304991 6.509173 6.243122 5.920930 0.000000 3.285462 5.437877 4.135242 3.601345 4.024014 6.909179 7.753648 2.628133 6.552165 5.437577 4.577176 4.709614 5.324180 6.055115 5.501978 5.544377 6.490782 6.068303 7.288353 4.618800 5.227716 4.153140 7.319123 7.116883 6.697714 0.964610 0.000000 1.778968 5.470410 3.081616 3.159738 3.561120 5.843693 6.674039 2.323420 5.331960 5.221938 4.339188 3.470753 4.228654 4.606659 4.052917 4.112336 5.691122 5.453644 6.436272 3.324515 4.028419 3.082970 6.372259 6.112361 5.701313 0.986697 1.568001 0.000000 7.303383 3.490264 4.370383 6.558846 5.686945 4.511879 5.173577 6.488762 5.072129 2.806719 3.025575 4.961262 4.688735 6.081868 6.541032 5.564232 4.282223 3.596473 4.046062 7.494602 8.391399 7.104860 2.779253 3.233602 3.106722 6.613374 7.235208 6.853395 0.000000 6.817891 2.514501 3.904750 6.401545 5.607693 4.889136 5.662084 6.188339 5.298799 1.853701 2.191733 4.533528 4.203489 6.072210 6.481461 5.430663 3.695270 2.881721 3.638378 7.344249 8.274957 6.960629 3.080156 3.602073 3.103382 6.059142 6.604041 6.301300 0.977558 0.000000 6.842808 3.870412 3.899026 6.323786 5.463919 3.744711 4.406299 6.310340 4.264318 3.022908 3.134509 4.365967 4.105769 5.273496 5.817188 4.790555 3.864925 3.355956 3.533463 6.934521 7.822863 6.643748 1.801175 2.303046 2.228987 6.495729 7.200372 6.610903 0.982764 1.534659 0.000000 5.327474 5.398569 3.651691 2.818681 1.847179 2.759725 3.415296 3.185939 3.163976 4.749175 3.974504 4.414666 4.971205 4.215649 4.089432 4.149921 6.000637 5.507240 6.154835 4.307205 5.027739 3.626416 4.059110 3.433087 4.168663 4.342563 5.186798 4.676757 4.082305 4.218952 3.857291 0.000000 5.340426 5.722592 3.567597 3.298801 2.404051 1.783569 2.449876 3.739853 2.278200 4.954734 4.258417 4.166228 4.707550 3.555442 3.577363 3.602276 5.784620 5.420731 5.827074 4.147428 4.862571 3.647057 3.446124 2.677393 3.644419 4.858660 5.763805 5.014088 4.052769 4.307304 3.610839 0.981298 0.000000 6.126757 5.159985 4.132812 3.651906 2.682365 3.200153 3.797057 3.941747 3.795516 4.548679 3.895561 4.944973 5.352544 4.992345 4.976600 4.858731 6.105544 5.510545 6.191019 5.285063 6.011697 4.599216 4.041044 3.542774 4.284806 4.952118 5.720263 5.377021 3.487078 3.728042 3.441152 0.984087 1.569277 0.000000 7.578617 4.979856 5.200266 5.317741 4.377207 4.393655 4.893553 5.490877 5.143208 4.488132 4.150795 6.023764 6.183146 6.442079 6.577296 6.203356 6.438213 5.710406 6.400498 7.027230 7.780724 6.356612 4.386795 4.186035 4.802204 6.235424 6.876669 6.741909 2.741156 3.179692 3.123484 2.758042 3.145287 1.780278 0.000000 7.385823 4.286333 4.759678 5.665949 4.732878 4.284398 4.868510 5.737004 4.990800 3.732231 3.545041 5.533654 5.557144 6.216288 6.469386 5.870557 5.614246 4.883034 5.525535 7.110606 7.930831 6.534215 3.691147 3.682339 4.092939 6.245453 6.886575 6.666830 1.754955 2.246182 2.226027 3.054412 3.283647 2.190966 0.988096 0.000000 7.792926 4.813953 5.522232 5.446560 4.574525 5.218254 5.767698 5.515753 5.897305 4.499833 4.163866 6.414877 6.569763 7.076821 7.135871 6.774877 6.763623 5.949265 6.821912 7.412503 8.166800 6.673971 5.131408 4.998090 5.438547 6.145197 6.676225 6.763010 3.172713 3.401147 3.738547 3.219817 3.809715 2.290677 0.965082 1.551699 0.000000 3.844298 3.219373 1.772756 3.501593 3.021781 4.215407 5.156620 3.039306 4.152477 2.711814 1.738520 2.755477 3.150006 4.317213 4.258646 3.669927 4.067519 3.476524 4.585571 4.499793 5.426837 4.036643 4.028527 3.934650 3.552642 2.766120 3.456921 3.018232 3.864432 3.348234 3.747791 2.762522 3.149662 3.053240 4.019491 3.750291 4.113266 0.000000 3.349205 3.738223 2.181786 3.063359 2.841608 4.819315 5.734470 2.385864 4.641526 3.417685 2.444984 3.073208 3.609803 4.574332 4.320571 3.967350 4.688260 4.152589 5.316456 4.186118 5.065888 3.673472 4.930957 4.770127 4.403183 1.802909 2.485615 2.184270 4.814063 4.264174 4.726270 3.178375 3.674461 3.605338 4.704971 4.566738 4.688246 0.979753 0.000000 0.978810 6.688898 3.221828 3.497228 3.901967 5.117568 5.799573 3.170075 4.336690 6.187256 5.366413 3.121387 4.048703 3.131649 2.449329 2.907938 5.848634 5.913656 6.428257 1.848661 2.517435 2.283114 6.070860 5.658214 5.419859 2.957409 3.642951 2.118223 7.370377 6.999375 6.858208 4.939195 4.888619 5.821845 7.402166 7.298846 7.681405 3.992329 3.541330 0.000000 4.240595 3.905376 2.254625 2.999320 2.314311 3.533661 4.429612 2.797632 3.609120 3.315319 2.408794 3.189593 3.678437 4.089618 4.002707 3.631070 4.668315 4.106877 5.035295 4.244227 5.133320 3.675595 3.825130 3.533634 3.555022 3.147303 3.939907 3.457170 3.710226 3.430694 3.548610 1.778461 2.237985 2.137583 3.359733 3.250701 3.568291 0.984316 1.570386 4.161456 0.000000 0.976608 5.538146 2.182936 4.292973 4.434457 5.088756 5.899752 3.801838 4.356623 5.044600 4.350844 1.894703 2.693186 3.173171 2.929373 2.503451 4.421885 4.545883 5.079752 3.136370 3.942206 3.439686 5.294703 5.117787 4.492346 3.047263 3.668322 2.188108 6.550917 6.065530 6.048504 5.016894 4.941876 5.749539 7.100503 6.803713 7.370122 3.367505 3.096424 1.542054 3.823998 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1246,1.8908,-.4299;2.6563,1.7296,-2.6479;-.2045,1.304,-.1315;-2.5511,-2.0693,-1.0575;-1.625,-2.2347,-.793;.28,-1.5189,2.4633;.2548,-2.096,3.2361;-2.4995,-1.3323,-1.6961;-.4528,-.859,2.5741;2.4869,1.4677,-1.7346;1.6273,.9857,-1.7414;-.4475,1.989,.5326;.3344,2.5783,.5619;-1.5719,.4297,2.5348;-2.342,.0812,2.0404;-1.1349,1.0403,1.9024;1.9912,3.3481,.2613;2.2487,2.7329,-.4591;2.6149,3.1706,.9764;-3.64,-.5194,.9249;-4.4942,-.8621,1.2142;-3.2936,-1.1569,.2548;2.3004,.3184,1.9874;1.627,-.3636,2.1994;1.7938,1.0451,1.6002;-2.3649,.3209,-2.5517;-2.6147,.6428,-3.4261;-2.7091,.973,-1.8961;3.7666,-.5189,-.2202;3.4519,.1458,-.8642;3.2828,-.2788,.6008;.1104,-2.3339,-.1679;.1831,-2.1214,.7874;1.0046,-2.6354,-.4469;2.6929,-2.9414,-.9218;3.1042,-2.068,-.7113;2.7477,-3.0222,-1.8819;.149,.1316,-1.4134;-.6733,.183,-1.9436;-3.4128,1.1176,.0965;.1435,-.7541,-.9839;-2.2368,2.0992,-.0805; 0.3779317 0.2629857 0.2402360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.65D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74553393342 -1070.74553393 1 1.067081971701e+03 -5.125892561911e+03 1.690069948372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12519.500S Tue Nov 5 03:18:41 2024 -19.12985 -19.12972 -19.12872 -19.12833 -19.12404 -19.12198 -19.12110 -19.12008 -19.11736 -19.11685 -19.11662 -19.11644 -19.11344 -19.11209 -1.03018 -1.02367 -1.02292 -1.01770 -1.01535 -1.01225 -1.01084 -1.00761 -1.00644 -1.00056 -0.99867 -0.99273 -0.99186 -0.98887 -0.54764 -0.54387 -0.54294 -0.53957 -0.53506 -0.53322 -0.53142 -0.52885 -0.52853 -0.52617 -0.52232 -0.52130 -0.51903 -0.51712 -0.45310 -0.43999 -0.43401 -0.41986 -0.41639 -0.40722 -0.40097 -0.39765 -0.39448 -0.39012 -0.38337 -0.37816 -0.37538 -0.36258 -0.33122 -0.32987 -0.32948 -0.32897 -0.32449 -0.32277 -0.32252 -0.32030 -0.32023 -0.31944 -0.31876 -0.31708 -0.31441 -0.31281 -0.00195 0.02667 0.03713 0.03805 0.05972 0.06661 0.07054 0.07653 0.09051 0.09561 0.10509 0.11003 0.11365 0.11589 0.11927 0.12390 0.13069 0.13670 0.14367 0.14755 0.14925 0.15453 0.15755 0.16287 0.16443 0.16816 0.17591 0.17938 0.18693 0.18783 0.19676 0.20165 0.20547 0.20688 0.20948 0.21358 0.21689 0.22031 0.22542 0.22786 0.23380 0.23585 0.24244 0.24791 0.25544 0.25582 0.25810 0.25928 0.26675 0.26818 0.27208 0.27412 0.27795 0.28013 0.28069 0.28491 0.28543 0.28902 0.29412 0.29501 0.29815 0.29865 0.30055 0.30771 0.31208 0.32337 0.32825 0.34450 0.34923 0.36505 0.39869 0.40793 0.41947 0.43352 0.44706 0.45801 0.46737 0.46996 0.47864 0.48005 0.49939 0.50475 0.50542 0.52511 0.52881 0.53361 0.54761 0.54957 0.55531 0.55556 0.56868 0.57408 0.58187 0.58993 0.59874 0.60373 0.60597 0.61576 0.61799 0.63195 0.63555 0.64486 0.64955 0.65633 0.65924 0.67102 0.67576 0.68918 0.69878 0.71208 0.72142 0.72476 0.94616 0.94790 0.95078 0.95443 0.96927 0.97329 0.98131 0.99245 0.99441 0.99783 1.00733 1.01004 1.02541 1.02650 1.03275 1.03531 1.04607 1.04706 1.05541 1.05875 1.06519 1.06830 1.07315 1.07557 1.08069 1.09134 1.09298 1.10632 1.10817 1.11325 1.11703 1.12571 1.13146 1.13280 1.13650 1.13965 1.15085 1.15515 1.17323 1.18398 1.19053 1.21490 1.25531 1.26714 1.27287 1.28291 1.28515 1.29219 1.29984 1.30483 1.30909 1.31740 1.32028 1.32457 1.32909 1.34125 1.35117 1.36124 1.36766 1.37717 1.38760 1.39750 1.40514 1.41119 1.41851 1.42669 1.43180 1.43881 1.44436 1.45238 1.45675 1.47213 1.47578 1.47836 1.48416 1.49966 1.52003 1.52662 1.53960 1.54878 1.55352 1.56464 1.57072 1.58643 1.59364 1.60271 1.61341 1.61838 1.63663 1.64344 1.65328 1.66395 1.68666 1.69138 1.70156 1.71130 1.71619 1.73149 1.73546 1.74528 1.76211 1.77036 1.78516 1.79811 1.80662 1.80890 1.81688 1.82728 1.83838 1.86570 1.87241 1.89632 2.03057 2.03714 2.04297 2.05084 2.05541 2.06229 2.12558 2.16033 2.16784 2.23124 2.24757 2.26008 2.28179 2.29352 2.33897 2.34563 2.34810 2.35430 2.37381 2.39451 2.39760 2.40809 2.41370 2.43005 2.44295 2.45549 2.46734 2.49371 2.52716 2.56057 2.56420 2.57514 2.57901 2.60497 2.66580 2.67962 2.68446 2.69003 2.69933 2.71042 2.73230 2.73626 2.75523 2.75977 2.77167 2.78825 2.79231 2.79731 2.81374 2.82209 2.83945 2.84779 2.86585 2.89016 2.92362 2.92929 3.06702 3.07222 3.07787 3.08194 3.09005 3.09190 3.09931 3.10231 3.10649 3.11082 3.11757 3.11954 3.12665 3.12810 3.13659 3.13795 3.14161 3.14796 3.15357 3.16144 3.16721 3.16955 3.17719 3.18334 3.18716 3.19745 3.21448 3.22480 3.29827 3.30869 3.30971 3.31273 3.31690 3.32139 3.33097 3.34376 3.34828 3.36038 3.36386 3.37417 3.37923 3.42369 3.69758 3.69888 3.70645 3.70805 3.71597 3.72155 3.73002 3.73970 3.74508 3.75215 3.75867 3.76935 3.78217 3.80895 3.90421 3.90762 3.91694 3.92467 3.92686 3.93238 3.93954 3.94943 3.95444 3.95809 3.96622 3.97229 3.98900 4.01949 5.00797 5.01281 5.01608 5.02014 5.02837 5.02898 5.03634 5.04057 5.05114 5.05485 5.06162 5.09338 5.10320 5.14218 5.37854 5.38249 5.39203 5.40977 5.41756 5.44290 5.45002 5.45700 5.47049 5.48548 5.49910 5.50338 5.56582 5.59063 5.65398 5.65695 5.66251 5.66825 5.67671 5.68028 5.68566 5.69549 5.70006 5.73539 5.74782 5.75128 5.79429 5.82324 49.88606 49.89882 49.90289 49.91211 49.91324 49.92108 49.93474 49.93487 49.93731 49.94871 49.95768 49.96905 49.97625 49.99739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.718418 0.339398 0.417922 -0.723641 0.381979 -0.787678 0.354404 0.364500 0.422354 -0.754887 0.411590 -0.847029 0.418165 -0.750397 0.385173 0.370467 -0.690430 0.404304 0.298753 -0.770576 0.354997 0.404925 -0.710774 0.404278 0.317192 -0.787277 0.367596 0.403799 -0.754365 0.369043 0.372455 -0.850564 0.410841 0.442696 -0.747982 0.425618 0.310491 -0.792612 0.425738 0.362404 0.380826 0.364721 -0.00000 -1.9766 0.1273 -4.8225 5.2134 -111.2800 -119.3992 -75.1542 13.4269 -8.8317 -12.8209 -9.3355 -17.4548 26.7902 13.4269 -8.8317 -12.8209 -131.2104 -15.7515 -88.7034 22.4531 11.7821 -23.2589 11.0206 -17.4702 15.0284 29.7192 -3343.7880 -2268.5815 -1135.9551 305.3118 -206.2218 28.7922 -24.2749 29.7488 -194.1976 -1001.6518 -626.7861 -394.3935 -57.8196 -53.3876 -17.2131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7455339 RMSD=7.581e-09 Dipole=-0.1795758,-0.0633138,-2.04225 Quadrupole=9.5148683,-19.1406588,9.6257905,-6.6675818,13.9502399,-5.1414489 PG=C01 [X(H28O14)] 0 0.5921518319 -3.2624435301 -1.5868036475 0 -3.7875248893 1.0996428738 -1.1922226855 0 -0.7907597528 -1.042723301 -0.1304575303 0 2.7126559242 0.1427636302 -2.1463615196 0 2.3178899682 0.7895670798 -1.5292379357 0 1.7101097335 0.6790321504 2.260652748 0 2.3843848645 0.8915479328 2.9172530535 0 1.9579611034 -0.2025871442 -2.6609689338 0 1.770357549 -0.2972203145 2.0933099569 0 -3.1875220579 0.9556469113 -0.4501886147 0 -2.3055499883 0.7588425567 -0.84335801 0 -0.8751158892 -1.8613030899 0.4100518649 0 -1.7725518567 -1.7978930417 0.7974043356 0 1.599364763 -1.9409851064 1.6650435651 0 2.165880275 -2.0570159722 0.8748349665 0 0.6842439726 -1.9494810126 1.309696692 0 -3.4707992265 -1.2248503635 1.2617828784 0 -3.4626587786 -0.4337660917 0.6803993871 0 -3.5082014015 -0.874223121 2.1603612133 0 3.0336397871 -2.1729375967 -0.7136731784 0 3.9179786958 -2.5410902933 -0.8281712883 0 3.0167243768 -1.3212859527 -1.2136561856 0 -1.0118318792 0.7507509518 2.7799589338 0 -0.0388351434 0.7642947609 2.6511543891 0 -1.3132743477 -0.0061915766 2.2593914671 0 0.4498086041 -1.1080496894 -3.2845115587 0 0.0928178598 -1.2854156207 -4.1629031444 0 0.4503472109 -1.9653011441 -2.7959515767 0 -2.140071118 2.8445645123 1.3421585032 0 -2.6106493112 2.3190815328 0.6653700899 0 -1.7114647379 2.1570276146 1.8984087543 0 1.4784737023 1.8160701476 -0.2432584494 0 1.6123513352 1.4710637153 0.6655834135 0 1.0117407602 2.676286493 -0.1402297356 0 -0.0314161946 4.0958643713 0.1166959479 0 -0.8218182275 3.6707914293 0.5301091424 0 -0.3393314166 4.427652177 -0.7356468905 0 -0.655651898 0.3544636475 -1.2131758017 0 -0.3407532784 -0.0770926161 -2.0344641595 0 1.4860703629 -3.0142039752 -1.2747844241 0 0.0994658232 0.8892883586 -0.8775595184 0 -0.0042287171 -2.9332919762 -0.8869805004 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5922,-3.2624,-1.5868;-3.7875,1.0996,-1.1922;-.7908,-1.0427,-.1305;2.7127,.1428,-2.1464;2.3179,.7896,-1.5292;1.7101,.679,2.2607;2.3844,.8915,2.9173;1.958,-.2026,-2.661;1.7704,-.2972,2.0933;-3.1875,.9556,-.4502;-2.3056,.7588,-.8434;-.8751,-1.8613,.4101;-1.7726,-1.7979,.7974;1.5994,-1.941,1.665;2.1659,-2.057,.8748;.6842,-1.9495,1.3097;-3.4708,-1.2248,1.2618;-3.4627,-.4338,.6804;-3.5082,-.8742,2.1604;3.0336,-2.1729,-.7137;3.918,-2.5411,-.8282;3.0167,-1.3213,-1.2137;-1.0118,.7508,2.78;-.0388,.7643,2.6512;-1.3133,-.0062,2.2594;.4498,-1.108,-3.2845;.0928,-1.2854,-4.1629;.4503,-1.9653,-2.796;-2.1401,2.8446,1.3422;-2.6106,2.3191,.6654;-1.7115,2.157,1.8984;1.4785,1.8161,-.2433;1.6124,1.4711,.6656;1.0117,2.6763,-.1402;-.0314,4.0959,.1167;-.8218,3.6708,.5301;-.3393,4.4277,-.7356;-.6557,.3545,-1.2132;-.3408,-.0771,-2.0345;1.4861,-3.0142,-1.2748;.0995,.8893,-.8776;-.0042,-2.9333,-.887; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1298.0278520385 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460987815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.193954 0.000000 2.993417 3.833755 0.000000 4.050318 6.639153 4.212264 0.000000 4.404574 6.122566 3.870088 0.977260 0.000000 5.620319 6.505632 3.864738 4.551314 3.839907 0.000000 6.383907 7.417787 4.807441 5.129194 4.448157 0.964849 0.000000 3.518805 6.071542 3.829463 0.976551 1.547493 5.006101 5.700485 0.000000 4.870724 6.605756 3.472785 4.365355 3.821486 0.992322 1.571331 4.758920 0.000000 5.776687 0.965066 3.136906 6.192728 5.612619 5.604639 6.510754 5.718833 5.711360 0.000000 5.011999 1.560161 2.459361 5.221088 4.674139 5.076098 6.012927 4.733454 5.133450 0.985489 0.000000 2.846665 4.451585 0.984550 4.839797 4.580747 4.069572 4.948595 4.495424 3.504032 3.744655 3.237644 0.000000 3.663493 4.051475 1.547619 5.705173 5.370282 4.517210 5.385812 5.331236 4.060000 3.337755 3.084329 0.979517 0.000000 3.651745 6.813807 3.121441 4.484221 4.263288 2.689146 3.194922 4.676003 1.707224 5.981552 5.369312 2.775682 3.484694 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1246,1.8908,-.4299;2.6563,1.7296,-2.6479;-.2045,1.304,-.1315;-2.5511,-2.0693,-1.0575;-1.625,-2.2347,-.793;.28,-1.5189,2.4633;.2548,-2.096,3.2361;-2.4995,-1.3323,-1.6961;-.4528,-.859,2.5741;2.4869,1.4677,-1.7346;1.6273,.9857,-1.7414;-.4475,1.989,.5326;.3344,2.5783,.5619;-1.5719,.4297,2.5348;-2.342,.0812,2.0404;-1.1349,1.0403,1.9024;1.9912,3.3481,.2613;2.2487,2.7329,-.4591;2.6149,3.1706,.9764;-3.64,-.5194,.9249;-4.4942,-.8621,1.2142;-3.2936,-1.1569,.2548;2.3004,.3184,1.9874;1.627,-.3636,2.1994;1.7938,1.0451,1.6002;-2.3649,.3209,-2.5517;-2.6147,.6428,-3.4261;-2.7091,.973,-1.8961;3.7666,-.5189,-.2202;3.4519,.1458,-.8642;3.2828,-.2788,.6008;.1104,-2.3339,-.1679;.1831,-2.1214,.7874;1.0046,-2.6354,-.4469;2.6929,-2.9414,-.9218;3.1042,-2.068,-.7113;2.7477,-3.0222,-1.8819;.149,.1316,-1.4134;-.6733,.183,-1.9436;-3.4128,1.1176,.0965;.1435,-.7541,-.9839;-2.2368,2.0992,-.0805; 0.3779317 0.2629857 0.2402360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.52D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 868 868 868 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75648708754 -1070.78249494178 -0.026007854242 -1070.78259721977 -0.000102277987 -1070.78261505504 -0.000017835273 -1070.78262474967 -0.000009694626 -1070.78262483017 -0.000000080500 -1070.78262485077 -0.000000020603 -1070.78262485116 -0.000000000392 -1070.78262485125 -0.000000000085 -1070.78262485 9 1.066985327194e+03 -5.126263074804e+03 1.690500014855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.23014 0.23153 0.23849 0.24366 0.25055 0.25138 0.25463 0.25552 0.26244 0.26300 0.26569 0.26996 0.27402 0.27525 0.27647 0.27971 0.28124 0.28516 0.29072 0.29204 0.29349 0.29590 0.29830 0.30227 0.30575 0.31535 0.31861 0.33273 0.33884 0.35109 0.37882 0.38587 0.40784 0.41556 0.42881 0.43684 0.44305 0.45325 0.45847 0.46295 0.46435 0.47511 0.48200 0.48909 0.49190 0.50045 0.50913 0.51837 0.52345 0.52558 0.53362 0.53543 0.54081 0.54328 0.55117 0.55458 0.55933 0.56407 0.56909 0.57341 0.58346 0.58397 0.58900 0.59639 0.59992 0.60716 0.61645 0.62171 0.62448 0.63104 0.63448 0.64429 0.65176 0.65679 0.66474 0.67077 0.67683 0.67731 0.68659 0.69794 0.70350 0.71712 0.72033 0.73235 0.73828 0.74296 0.74832 0.76224 0.77124 0.77853 0.78766 0.79435 0.79819 0.80334 0.81163 0.81806 0.81986 0.82628 0.83577 0.83777 0.84310 0.85013 0.85245 0.86392 0.86859 0.87139 0.87339 0.87995 0.88042 0.88706 0.88840 0.89263 0.90161 0.90771 0.91239 0.92032 0.92146 0.92413 0.93124 0.93583 0.93950 0.94647 0.95161 0.95220 0.96432 0.96602 0.97279 0.97708 0.98005 0.98607 0.99081 0.99585 1.00567 1.01585 1.01739 1.01990 1.02590 1.02789 1.03345 1.04090 1.04265 1.04755 1.04890 1.05784 1.06061 1.06097 1.07027 1.07120 1.07326 1.07680 1.08366 1.09167 1.09443 1.09953 1.10111 1.10964 1.11376 1.12426 1.12905 1.13416 1.14129 1.14264 1.14685 1.15832 1.16156 1.16394 1.17536 1.18013 1.18872 1.19209 1.19798 1.20710 1.20774 1.21537 1.21892 1.23236 1.23931 1.24536 1.25166 1.25763 1.26135 1.26244 1.27649 1.28534 1.29033 1.29264 1.30307 1.31579 1.32270 1.32957 1.33679 1.34116 1.34882 1.35701 1.36011 1.36749 1.37664 1.38570 1.39162 1.39543 1.39942 1.41892 1.42162 1.43128 1.44367 1.45249 1.45857 1.46352 1.46931 1.48548 1.49215 1.50092 1.50858 1.51262 1.51776 1.51957 1.53275 1.53801 1.55347 1.55964 1.56244 1.57280 1.57474 1.58210 1.58500 1.58735 1.59909 1.60142 1.60901 1.62803 1.63689 1.65196 1.66850 1.67092 1.67761 1.69369 1.71185 1.71676 1.73298 1.76450 1.77052 1.77799 1.79185 1.80532 1.83527 1.84065 1.84644 1.86658 1.87341 1.88752 1.89179 1.90314 1.93459 1.98359 1.98926 2.02126 2.03503 2.05364 2.07075 2.08453 2.11674 2.13138 2.14521 2.15742 2.17034 2.18784 2.21087 2.21875 2.24517 2.25083 2.26126 2.26456 2.27548 2.29841 2.30171 2.32020 2.32319 2.34604 2.35521 2.39088 2.40838 2.46383 2.69585 2.71911 2.72808 2.73065 2.73959 2.74459 2.75200 2.75880 2.77134 2.78298 2.79429 2.80924 2.82529 2.83128 2.85904 2.86040 2.87326 2.87605 2.89598 2.92043 2.93141 2.96025 2.97490 2.99957 3.00635 3.03935 3.07767 3.09795 3.11579 3.12012 3.13183 3.16326 3.18016 3.19125 3.19874 3.19978 3.21268 3.22106 3.24017 3.24452 3.25181 3.25756 3.26526 3.26927 3.27503 3.29041 3.31037 3.31809 3.32393 3.32760 3.34117 3.34588 3.34978 3.35911 3.36238 3.37660 3.38644 3.39002 3.40135 3.40930 3.41846 3.41998 3.42229 3.43129 3.43450 3.44431 3.44945 3.45799 3.46041 3.47070 3.47395 3.47602 3.48181 3.48520 3.49379 3.50154 3.50510 3.51069 3.51297 3.52349 3.53407 3.53660 3.54972 3.56183 3.56476 3.57057 3.57592 3.58027 3.58349 3.59955 3.60084 3.61360 3.62733 3.63639 3.64100 3.66346 3.66829 3.70749 3.77999 3.81587 3.83010 3.83650 3.84757 3.85412 3.91549 3.93881 3.94205 3.97462 3.98739 3.99489 4.00713 4.02261 4.04343 4.05047 4.05942 4.07171 4.07560 4.08974 4.11855 4.12744 4.12992 4.14414 4.14977 4.15726 4.16856 4.17785 4.18212 4.18504 4.20156 4.20486 4.20719 4.21449 4.22783 4.23072 4.25139 4.26627 4.27612 4.28094 4.31042 4.31964 4.33722 4.33775 4.34589 4.36014 4.36735 4.37572 4.39060 4.40011 4.40594 4.41812 4.41940 4.45823 4.46885 4.48883 4.64128 4.64420 4.65139 4.65375 4.66113 4.67316 4.70798 4.72210 4.73855 4.75683 4.77402 4.78319 4.81955 4.82997 4.83813 4.84854 4.86442 4.86912 4.87742 4.88367 4.88782 4.89302 4.90697 4.91347 4.92033 4.94199 4.96211 4.97230 5.02920 5.03739 5.04035 5.04513 5.04826 5.05617 5.06172 5.10695 5.15248 5.16314 5.16614 5.16873 5.17279 5.17967 5.19011 5.20549 5.20741 5.21847 5.22822 5.23205 5.24349 5.24709 5.25390 5.25889 5.27162 5.28387 5.28583 5.29304 5.29959 5.30752 5.31272 5.31747 5.32142 5.32728 5.33660 5.33700 5.34411 5.34709 5.35757 5.35929 5.36905 5.37596 5.37849 5.38567 5.39343 5.39570 5.40295 5.40921 5.41300 5.41980 5.43098 5.44056 5.44543 5.44934 5.45223 5.46735 5.47118 5.47436 5.47765 5.48136 5.48853 5.50111 5.50942 5.51186 5.53006 5.53528 5.53970 5.55989 5.57451 5.57741 5.58071 5.58537 5.59053 5.59402 5.59477 5.59581 5.59773 5.60182 5.60633 5.61054 5.61758 5.62645 5.63259 5.64250 5.65039 5.65863 5.68367 5.69371 5.70640 5.71367 5.72463 5.74212 5.74658 5.74766 5.75961 5.76183 5.78562 5.80241 5.82094 5.82246 5.84728 5.84892 5.87486 5.88703 5.89889 5.91936 5.93121 5.94939 5.95916 5.98070 5.98924 6.03119 6.93886 6.95808 6.96026 6.96568 6.97315 6.97708 6.98826 6.99620 7.00078 7.00964 7.01343 7.01791 7.02505 7.03272 7.03546 7.04874 7.05199 7.06044 7.06960 7.07807 7.09159 7.09510 7.11399 7.12677 7.14429 7.15916 7.16560 7.19875 14.36587 14.36933 14.37206 14.37710 14.38012 14.38364 14.38462 14.38756 14.38995 14.39109 14.39454 14.39749 14.39865 14.40071 14.40393 14.40747 14.41300 14.41361 14.41480 14.41957 14.42902 14.43521 14.43802 14.44606 14.44933 14.45244 14.45622 14.46186 14.46620 14.46892 14.47769 14.47807 14.49160 14.50056 14.50484 14.51609 14.52055 14.52142 14.52835 14.56227 14.58245 14.61488 14.66861 14.67183 14.67472 14.67771 14.68210 14.68358 14.68790 14.69077 14.69663 14.69935 14.70770 14.71348 14.72339 14.74881 15.05192 15.06217 15.06328 15.06361 15.07063 15.07481 15.07921 15.08118 15.08499 15.08650 15.08898 15.09106 15.10264 15.11021 50.01171 50.01782 50.02933 50.03717 50.04303 50.04608 50.05540 50.06819 50.07818 50.08084 50.08540 50.10182 50.11552 50.17633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.794823 0.300432 0.522223 -0.780496 0.393818 -0.814388 0.313280 0.374601 0.499587 -0.767034 0.469984 -0.883755 0.412521 -0.884902 0.431290 0.420241 -0.726506 0.456513 0.277725 -0.766334 0.315018 0.460025 -0.784166 0.450482 0.348865 -0.757427 0.323294 0.445573 -0.830256 0.389158 0.419614 -0.901076 0.437397 0.464607 -0.808652 0.505800 0.288960 -0.873065 0.429039 0.403754 0.450897 0.368182 -0.00000 -1.9495 0.1202 -4.6095 5.0062 -109.4635 -117.1549 -74.6462 13.0027 -8.3151 -12.5929 -9.0419 -16.7334 25.7753 13.0027 -8.3151 -12.5929 -128.5756 -14.7666 -85.8705 21.9727 10.8460 -22.0681 10.5244 -16.8847 14.9709 28.6572 -3302.3090 -2227.8027 -1127.1895 295.5328 -199.1903 26.4729 -22.1962 30.2601 -191.0778 -987.4957 -621.2419 -393.9071 -58.4896 -49.7670 -16.1238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7826249 RMSD=3.080e-09 Dipole=-0.1559451,-0.0752453,-1.9619709 Quadrupole=9.2416767,-18.5805476,9.3388709,-6.3058559,13.4666508,-4.7836261 PG=C01 [X(H28O14)] 0 0.5921518319 -3.2624435301 -1.5868036475 0 -3.7875248893 1.0996428738 -1.1922226855 0 -0.7907597528 -1.042723301 -0.1304575303 0 2.7126559242 0.1427636302 -2.1463615196 0 2.3178899682 0.7895670798 -1.5292379357 0 1.7101097335 0.6790321504 2.260652748 0 2.3843848645 0.8915479328 2.9172530535 0 1.9579611034 -0.2025871442 -2.6609689338 0 1.770357549 -0.2972203145 2.0933099569 0 -3.1875220579 0.9556469113 -0.4501886147 0 -2.3055499883 0.7588425567 -0.84335801 0 -0.8751158892 -1.8613030899 0.4100518649 0 -1.7725518567 -1.7978930417 0.7974043356 0 1.599364763 -1.9409851064 1.6650435651 0 2.165880275 -2.0570159722 0.8748349665 0 0.6842439726 -1.9494810126 1.309696692 0 -3.4707992265 -1.2248503635 1.2617828784 0 -3.4626587786 -0.4337660917 0.6803993871 0 -3.5082014015 -0.874223121 2.1603612133 0 3.0336397871 -2.1729375967 -0.7136731784 0 3.9179786958 -2.5410902933 -0.8281712883 0 3.0167243768 -1.3212859527 -1.2136561856 0 -1.0118318792 0.7507509518 2.7799589338 0 -0.0388351434 0.7642947609 2.6511543891 0 -1.3132743477 -0.0061915766 2.2593914671 0 0.4498086041 -1.1080496894 -3.2845115587 0 0.0928178598 -1.2854156207 -4.1629031444 0 0.4503472109 -1.9653011441 -2.7959515767 0 -2.140071118 2.8445645123 1.3421585032 0 -2.6106493112 2.3190815328 0.6653700899 0 -1.7114647379 2.1570276146 1.8984087543 0 1.4784737023 1.8160701476 -0.2432584494 0 1.6123513352 1.4710637153 0.6655834135 0 1.0117407602 2.676286493 -0.1402297356 0 -0.0314161946 4.0958643713 0.1166959479 0 -0.8218182275 3.6707914293 0.5301091424 0 -0.3393314166 4.427652177 -0.7356468905 0 -0.655651898 0.3544636475 -1.2131758017 0 -0.3407532784 -0.0770926161 -2.0344641595 0 1.4860703629 -3.0142039752 -1.2747844241 0 0.0994658232 0.8892883586 -0.8775595184 0 -0.0042287171 -2.9332919762 -0.8869805004