Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF8 gas 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 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:.4011,-1.252,-1.4542;1.4303,-1.6411,1.3954;2.2959,-1.4904,-1.6974;-2.1827,-2.2411,-1.4786;-2.5613,-3.0226,-1.8847;.6976,1.173,2.3842;.8022,1.2387,3.3356;-2.1915,-2.3931,-.4894;1.6089,1.3399,1.9934;.5014,-1.3566,1.3131;.4723,-.4779,1.7426;3.2235,-1.3007,-1.4772;3.299,-.3359,-1.5773;3.0877,1.3232,1.4059;3.0905,1.5428,.4528;3.3462,.3878,1.4385;-3.4774,.2743,-1.288;-3.0741,-.5735,-1.5431;-3.6655,.1728,-.3386;3.2675,-1.5384,1.1272;3.3127,-1.5184,.1292;3.9232,-2.1722,1.4222;-3.3962,.0494,1.5209;-4.1277,.2093,2.1193;-2.772,.8273,1.617;-1.8173,2.2947,-1.2152;-2.4375,1.5177,-1.325;-2.2327,3.0309,-1.6684;-1.805,2.1055,1.579;-.8968,1.8768,1.8458;-1.7536,2.3435,.6359;-2.1077,-2.414,1.1263;-1.1791,-2.2205,1.3387;-2.5993,-1.6201,1.4044;2.9813,1.5457,-1.3343;3.4905,2.1566,-1.8695;2.0367,1.577,-1.6781;.5954,1.3476,-2.2669;.4438,.3973,-2.0862;-.4295,-1.7092,-1.6797;-.1848,1.8,-1.9013;.4037,-1.216,-.4753; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520700/Gau-1534690.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520700/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF8/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF8 gas 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 R50 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 33 42 13 21 35 15 16 35 20 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.9252 1.7667 0.9745 0.9796 0.9749 1.8595 0.972 0.9586 1.0008 1.892 1.8432 0.9594 1.0055 1.7856 1.8241 1.618 1.5912 0.9784 1.8897 1.7966 0.973 1.6236 1.9237 0.9781 0.971 1.7905 1.9528 0.973 0.9731 1.6214 1.883 0.9992 0.9585 0.9585 1.002 1.8536 1.6032 1.0002 0.9591 1.8529 1.8385 0.9738 0.974 0.9721 0.9743 0.9586 1.0057 1.5737 0.9792 0.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 10 13 13 13 15 15 36 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 33 35 35 35 35 35 35 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 32 15 36 37 36 37 37 39 41 41 4 92.6716 138.7225 97.3601 112.0759 108.8481 104.5216 155.9264 152.4298 106.9449 121.2002 124.3803 99.4083 99.2059 100.9557 105.9839 115.6836 111.1957 97.3642 127.8357 98.0672 104.6835 135.4551 99.1268 112.2147 111.4092 90.0494 104.1414 104.5013 103.3192 160.7657 111.1066 104.1944 104.3754 159.0805 104.1834 113.352 103.0761 162.6357 160.4988 94.0901 100.9486 126.5102 97.9122 125.1421 106.8382 119.7612 97.6371 93.3505 106.6208 121.1709 115.9459 106.0124 98.7064 107.4949 117.8217 114.5041 110.4509 111.6477 104.4518 105.8707 163.5538 105.3692 104.383 104.9159 159.6551 96.5665 117.7117 98.1861 121.7295 113.4873 106.7586 102.3696 121.7322 104.9317 157.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 6 14 12 23 17 6 23 35 1 26 1 4 6 6 14 12 23 17 6 23 35 1 26 1 8 9 11 15 21 25 27 30 34 37 39 41 42 8 9 11 15 21 25 27 30 34 37 39 41 42 32 14 10 35 20 29 26 29 32 38 38 38 10 32 14 10 35 20 29 26 29 32 38 38 38 10 3 1 13 4 4 1 1 1 6 2 6 2 4 3 1 13 4 4 1 1 1 6 2 6 2 4 -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 -2 175.1938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3643 170.3871 169.2894 175.3195 176.9297 181.5282 175.9089 176.4377 174.1695 169.3951 173.7577 180.246 172.4962 189.1702 176.5892 188.2907 187.6514 173.6479 187.596 171.2789 194.3062 188.6443 173.0927 168.9835 172.2643 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 39 40 42 3 3 3 39 39 39 40 40 40 3 3 40 40 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 15 14 14 14 19 27 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 28 28 31 31 25 30 8 34 13 13 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 32 32 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 13 13 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 31 31 33 33 38 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 37 41 37 41 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 35 35 2 16 22 2 16 22 15 36 37 13 36 37 13 36 37 20 20 2 21 22 4 4 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 37 39 37 39 37 39 26 26 10 10 39 41 39 41 39 41 69.0196 -162.4101 -40.3782 -9.5014 100.1964 -145.4393 -104.5209 5.1769 119.5411 133.5852 -116.7171 -2.3528 -32.7875 -157.9326 179.9428 54.7977 65.0024 -60.1427 149.7552 -87.6798 30.0417 -61.5061 153.0658 53.5994 42.2644 -56.6175 -177.2998 -56.1563 51.9365 127.1956 -123.9042 -105.4367 3.4635 -3.7317 105.1685 129.7954 13.3252 -88.051 -157.3786 -39.4326 62.1073 -73.8603 82.4025 -176.9773 36.2587 -167.4785 -66.8583 165.7913 -37.9459 62.6743 -162.3014 87.3154 80.3051 -30.0781 -22.4821 -132.8652 -90.0041 158.6048 134.447 23.0559 30.1661 -81.225 -146.0224 70.3421 -42.9018 58.0913 -50.8751 -10.3164 -104.9887 124.3298 97.1482 2.476 -128.2055 50.6554 -178.164 -64.2971 -102.0667 130.7678 -2.2484 5.6787 -121.4868 105.497 55.2545 -61.3788 -40.284 61.3805 178.4758 -22.1041 89.1985 74.1533 -44.4294 133.6383 -105.4534 8.0632 -115.5048 5.4035 118.9201 159.351 45.2016 -71.5449 -115.5809 -2.5013 121.4186 -125.5019 -20.1431 92.9364 3.2329 110.6554 130.1359 -122.4417 -94.7352 12.6872 20.8711 134.2213 -91.5672 -138.5854 -27.1869 105.3201 -143.2814 -33.7315 77.667 -20.1266 97.8635 48.5556 -61.3102 23.5985 138.7462 -74.4974 40.6504 144.0171 -100.8351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1295.7321693362 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= 2.12D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00213 0.00377 0.00526 0.00596 0.00636 0.00689 0.00694 0.00777 0.00833 0.00868 0.00980 0.01021 0.01125 0.01249 0.01287 0.01467 0.01707 0.01800 0.01863 0.01972 0.02119 0.02417 0.02553 0.02807 0.02903 0.02990 0.03266 0.03365 0.03467 0.03548 0.03585 0.03819 0.03985 0.04000 0.04123 0.04258 0.04388 0.04491 0.04585 0.04710 0.04780 0.04935 0.04967 0.04992 0.05021 0.05124 0.05157 0.05299 0.05412 0.05445 0.05573 0.05658 0.05781 0.05874 0.05908 0.05966 0.06076 0.06238 0.06293 0.06369 0.06563 0.06687 0.06803 0.06896 0.07024 0.07215 0.07289 0.07353 0.07660 0.07724 0.07803 0.08099 0.08293 0.08411 0.08515 0.08607 0.09073 0.09277 0.09321 0.09622 0.10159 0.10236 0.10693 0.11459 0.11757 0.12261 0.12540 0.13535 0.14276 0.15139 0.15419 0.36554 0.37617 0.38464 0.41083 0.41970 0.42559 0.43458 0.44248 0.45120 0.46612 0.46997 0.47377 0.47564 0.49247 0.49987 0.50544 0.50747 0.51185 0.51521 0.51816 0.52381 0.53244 0.55631 0.55681 0.55768 0.55792 0.55807 0.57168 -3.42562557e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.55795 3.37539 1.84480 1.85493 1.84624 3.53565 1.84448 1.81723 1.88736 3.58975 3.50654 1.81847 1.89122 3.45504 3.45838 3.13875 3.09949 1.84944 3.55259 3.42283 1.84254 3.12681 3.62235 1.84811 1.84099 3.45450 3.61441 1.84191 1.84250 3.15714 3.57375 1.88880 1.81725 1.81736 1.88820 3.49850 3.11250 1.88387 1.81792 3.52335 3.52045 1.84401 1.84327 1.84247 1.84535 1.81724 1.88826 3.09481 1.85216 1.84117 1.57891 2.37400 1.73659 1.99277 1.90410 1.83615 2.74166 2.70530 1.87572 2.16683 2.20748 1.73305 1.69747 1.68136 1.85776 2.14031 1.96016 1.66883 2.19563 1.64083 1.83080 2.36653 1.75622 1.96639 1.97562 1.49928 1.82548 1.84266 1.87437 2.80749 1.99486 1.85749 1.83498 2.81548 1.82591 2.06813 1.85306 2.82043 2.80758 1.59828 1.78571 2.23006 1.67661 2.19636 1.87407 2.16470 1.68775 1.58992 1.86730 2.13967 1.96214 1.85965 1.71398 1.87179 2.13446 2.07489 1.76470 2.03461 1.89407 1.87124 2.83184 1.91021 1.86610 1.83448 2.79672 1.61075 2.11910 1.71203 2.16654 1.93066 1.86906 1.83838 2.25837 1.83617 2.76153 3.01445 3.03214 2.92056 2.94460 3.03307 3.04345 3.12216 3.13262 3.09013 2.96743 3.00957 2.96525 3.20714 2.95504 3.29573 3.11670 3.24026 3.33941 3.03106 3.30787 2.93841 3.39224 3.30515 3.00335 2.94344 3.02224 1.29430 -2.77680 -0.61606 -0.19273 1.73787 -2.56082 -1.80880 0.12180 2.10630 2.28114 -2.07145 -0.08694 -0.51351 -2.90011 -3.00519 0.89140 1.21961 -1.16699 2.60583 -1.60816 0.47891 -1.20825 2.50420 0.84569 0.81472 -0.87047 -3.03069 -1.13544 0.83951 2.17374 -2.17299 -1.82138 0.11508 -0.13725 1.79921 2.31180 0.24191 -1.47640 -2.65802 -0.59730 1.15243 -1.33658 1.44568 3.11813 0.60818 -2.89274 -1.22030 2.81012 -0.69081 0.98164 -2.60581 1.69414 1.50774 -0.47550 -0.14318 -2.12642 -1.61298 2.55443 2.31023 0.19446 0.58844 -1.52733 -2.44549 1.29763 -0.68251 1.01395 -0.93836 -0.19284 -1.79210 2.21354 1.71169 0.11242 -2.16512 0.84335 -3.11792 -1.09749 -1.81071 2.20065 -0.09909 0.14107 -2.13075 1.85269 0.96168 -1.16082 -0.68974 1.10028 3.13471 -0.42379 1.63526 1.46756 -0.73303 2.30388 -1.78531 0.00417 -1.97113 0.22286 2.01234 2.63712 0.61706 -1.35043 -2.01319 0.06947 2.04435 -2.15618 -0.41119 1.67147 -0.01465 1.95319 2.27778 -2.03757 -1.68898 0.27886 0.11054 2.12760 -1.80033 -2.48734 -0.42272 1.71259 -2.50598 -0.72628 1.33834 -0.22829 1.98316 0.87166 -1.12710 0.39273 2.53010 -1.21861 0.91877 2.56285 -1.58296 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00002 0.00019 -0.00011 -0.00017 -0.00007 -0.00036 -0.00013 0.00002 0.00013 0.00004 0.00015 0.00005 0.00017 -0.00000 -0.00003 0.00011 0.00014 0.00009 0.00002 0.00009 0.00007 -0.00006 0.00013 0.00010 -0.00003 0.00002 -0.00001 -0.00014 -0.00018 -0.00020 -0.00009 -0.00011 -0.00021 -0.00023 -0.00007 0.00010 -0.00007 0.00011 -0.00015 0.00003 -0.00022 -0.00007 -0.00027 0.00033 0.00013 0.00002 0.00005 -0.00007 -0.00003 0.00000 -0.00012 -0.00019 -0.00029 -0.00023 -0.00000 -0.00000 -0.00003 0.00011 0.00011 0.00008 0.00020 0.00016 -0.00006 -0.00032 -0.00003 0.00002 -0.00002 0.00006 -0.00004 0.00016 0.00004 -0.00002 0.00003 -0.00008 -0.00014 -0.00017 -0.00006 -0.00008 -0.00010 -0.00010 0.00001 0.00000 -0.00004 -0.00004 -0.00009 0.00003 -0.00007 0.00005 0.00011 0.00023 -0.00004 0.00000 -0.00006 -0.00015 -0.00013 -0.00035 -0.00033 -0.00020 -0.00018 0.00030 0.00022 0.00016 -0.00006 -0.00005 -0.00013 0.00014 0.00006 0.00009 0.00000 -0.00069 0.00055 0.00002 0.00004 0.00001 0.00022 0.00003 -0.00000 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-0.00093 0.00077 0.00039 -0.00030 0.00066 0.00028 -0.00042 0.00073 0.00069 0.00061 -0.00040 -0.00057 0.00012 -0.00005 -0.00038 -0.00055 -0.00005 0.00018 -0.00057 -0.00034 -0.00027 -0.00004 -0.00234 -0.00230 -0.00258 0.00033 -0.00022 -0.00044 -0.00098 0.00034 -0.00020 0.00274 0.00231 0.00104 0.00122 0.00037 0.00008 0.00022 -0.00008 0.00031 0.00001 3.55726 3.37595 1.84482 1.85498 1.84625 3.53587 1.84450 1.81722 1.88737 3.58994 3.50648 1.81847 1.89120 3.45500 3.45864 3.13850 3.09966 1.84946 3.55286 3.42229 1.84253 3.12596 3.62255 1.84807 1.84097 3.45516 3.61494 1.84188 1.84250 3.15712 3.57369 1.88893 1.81725 1.81736 1.88819 3.49880 3.11253 1.88387 1.81792 3.52337 3.52010 1.84399 1.84327 1.84246 1.84533 1.81725 1.88819 3.09536 1.85211 1.84119 1.57913 2.37386 1.73670 1.99228 1.90458 1.83618 2.74178 2.70548 1.87587 2.16690 2.20695 1.73337 1.69750 1.68150 1.85771 2.14007 1.96079 1.66879 2.19534 1.64061 1.83086 2.36629 1.75618 1.96679 1.97571 1.49884 1.82566 1.84276 1.87442 2.80699 1.99422 1.85759 1.83498 2.81508 1.82605 2.06815 1.85279 2.82027 2.80792 1.59833 1.78542 2.22997 1.67677 2.19651 1.87408 2.16422 1.68791 1.58997 1.86740 2.13977 1.96220 1.85977 1.71409 1.87212 2.13404 2.07544 1.76405 2.03422 1.89403 1.87134 2.83221 1.91047 1.86585 1.83447 2.79659 1.61085 2.11910 1.71206 2.16653 1.93078 1.86888 1.83817 2.25813 1.83616 2.76144 3.01405 3.03222 2.92078 2.94493 3.03308 3.04333 3.12161 3.13297 3.09015 2.96786 3.00944 2.96527 3.20760 2.95484 3.29571 3.11664 3.24046 3.33915 3.03066 3.30806 2.93841 3.39202 3.30527 3.00302 2.94319 3.02241 1.29459 -2.77714 -0.61632 -0.19280 1.73779 -2.56059 -1.80911 0.12149 2.10629 2.28104 -2.07155 -0.08674 -0.51385 -2.89995 -3.00520 0.89188 1.21943 -1.16667 2.60615 -1.60828 0.47912 -1.20779 2.50402 0.84626 0.81469 -0.87066 -3.03050 -1.13563 0.83950 2.17312 -2.17370 -1.82153 0.11483 -0.13727 1.79910 2.31244 0.24203 -1.47638 -2.65830 -0.59762 1.15246 -1.33670 1.44578 3.11795 0.60793 -2.89277 -1.22060 2.80956 -0.69114 0.98102 -2.60643 1.69373 1.50740 -0.47563 -0.14323 -2.12625 -1.61230 2.55525 2.31057 0.19493 0.58895 -1.52669 -2.44599 1.29654 -0.68355 1.01354 -0.93899 -0.19279 -1.79214 2.21317 1.71201 0.11266 -2.16522 0.84381 -3.11740 -1.09717 -1.81072 2.20061 -0.09901 0.14102 -2.13084 1.85273 0.96195 -1.15987 -0.69011 1.09962 3.13428 -0.42313 1.63570 1.46660 -0.73396 2.30465 -1.78492 0.00387 -1.97048 0.22314 2.01192 2.63785 0.61775 -1.34982 -2.01358 0.06890 2.04448 -2.15623 -0.41156 1.67092 -0.01470 1.95337 2.27720 -2.03791 -1.68925 0.27883 0.10820 2.12530 -1.80291 -2.48701 -0.42294 1.71215 -2.50697 -0.72593 1.33814 -0.22556 1.98547 0.87270 -1.12588 0.39310 2.53018 -1.21839 0.91869 2.56316 -1.58295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001357 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.670367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 33 42 13 21 35 15 16 35 20 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.8828 1.7862 0.9762 0.9816 0.977 1.871 0.9761 0.9616 0.9987 1.8996 1.8556 0.9623 1.0008 1.8283 1.8301 1.661 1.6402 0.9787 1.88 1.8113 0.975 1.6546 1.9169 0.978 0.9742 1.828 1.9127 0.9747 0.975 1.6707 1.8911 0.9995 0.9616 0.9617 0.9992 1.8513 1.6471 0.9969 0.962 1.8645 1.8629 0.9758 0.9754 0.975 0.9765 0.9616 0.9992 1.6377 0.9801 0.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 10 13 13 13 15 15 36 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 33 35 35 35 35 35 35 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 32 15 36 37 36 37 37 39 41 41 4 90.4648 136.0199 99.4991 114.1775 109.0966 105.2039 157.0855 155.0023 107.4706 124.1505 126.4792 99.2964 97.258 96.3348 106.4416 122.6307 112.309 95.6167 125.8003 94.0129 104.8972 135.5923 100.6237 112.6659 113.1948 85.9026 104.5925 105.5765 107.3935 160.8572 114.2972 106.4264 105.1364 161.3149 104.6167 118.4948 106.1723 161.5985 160.8624 91.575 102.3139 127.7731 96.0625 125.8423 107.3763 124.0282 96.7007 91.0955 106.9885 122.5941 112.4222 106.5503 98.2036 107.2455 122.2957 118.8824 101.1096 116.5745 108.5223 107.214 162.2524 109.4471 106.9197 105.1082 160.2401 92.2892 121.4154 98.0919 124.1339 110.6188 107.0893 105.3315 129.3949 105.205 158.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 6 14 12 23 17 6 23 35 1 26 1 4 6 6 14 12 23 17 6 23 35 1 26 8 9 11 15 21 25 27 30 34 37 39 41 42 8 9 11 15 21 25 27 30 34 37 39 41 32 14 10 35 20 29 26 29 32 38 38 38 10 32 14 10 35 20 29 26 29 32 38 38 38 3 1 13 4 4 1 1 1 6 2 6 2 4 3 1 13 4 4 1 1 1 6 2 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.729 167.3358 168.7129 173.7821 174.3766 178.8868 179.486 177.0514 170.0215 172.4357 169.8961 183.7556 169.3115 188.8314 178.5737 185.6531 191.334 173.6667 189.527 168.3582 194.3609 189.3709 172.0793 168.6467 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 39 40 42 3 3 3 39 39 39 40 40 40 3 3 40 40 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 15 14 14 14 19 27 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 28 28 31 31 25 30 8 34 13 13 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 32 32 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 13 13 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 31 31 33 33 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 37 41 37 41 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 35 35 2 16 22 2 16 22 15 36 37 13 36 37 13 36 37 20 20 2 21 22 4 4 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 37 39 37 39 37 39 26 26 10 10 39 41 39 41 39 74.1579 -159.0988 -35.2978 -11.0428 99.5726 -146.7239 -103.6369 6.9786 120.6821 130.6995 -118.6851 -4.9816 -29.422 -166.1641 -172.1845 51.0734 69.8787 -66.8634 149.3028 -92.1406 27.4392 -69.2275 143.4801 48.4545 46.6798 -49.8744 -173.6455 -65.0562 48.1006 124.5459 -124.5031 -104.3574 6.5936 -7.864 103.087 132.4566 13.8602 -84.5916 -152.2932 -34.2229 66.0295 -76.5803 82.8316 178.6557 34.8462 -165.7419 -69.9178 161.0078 -39.5803 56.2438 -149.3017 97.067 86.3871 -27.2442 -8.2038 -121.8351 -92.4172 146.3582 132.3663 11.1417 33.7149 -87.5097 -140.116 74.3485 -39.1048 58.0953 -53.7638 -11.049 -102.6799 126.8263 98.0724 6.4414 -124.0523 48.3205 -178.6438 -62.8815 -103.7462 126.088 -5.6773 8.0826 -122.0832 106.1516 55.1005 -66.5103 -39.5189 63.0414 179.6058 -24.2815 93.6934 84.0851 -41.9996 132.0028 -102.2909 0.2388 -112.9374 12.7689 115.2986 151.0958 35.3548 -77.3739 -115.347 3.9803 117.1328 -123.5398 -23.5592 95.7681 -0.8394 111.9095 130.5071 -116.7441 -96.7712 15.9777 6.3337 121.9027 -103.1514 -142.5139 -24.22 98.124 -143.5822 -41.6125 76.6813 -13.0802 113.6269 49.9422 -64.5779 22.5015 144.964 -69.821 52.6415 146.8405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0447241034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.4001207 0.2435324 0.2374611 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. 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= 2.29D-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= 490 489 489 490 490 MxSgAt= 42 MxSgA2= 42. 1 -6.32015561e-02 -1.41835051e-01 -5.05610459e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002650938 0.000501605 -0.001949020 0.002038123 -0.000234300 0.001043189 -0.002927574 -0.000469736 -0.001599757 0.000796800 0.002941863 -0.001385468 -0.001340030 -0.002619805 -0.001675526 -0.002521156 -0.000363468 -0.001442928 0.000272004 0.000857744 0.003364196 -0.000568723 -0.001640467 0.000652356 -0.000104309 0.000539585 0.000931683 -0.002300417 -0.001698183 -0.002105939 -0.000007943 0.001631089 0.001415677 0.001071843 -0.000835957 0.000582570 0.000291740 0.003025803 -0.000879033 0.000212617 0.001124679 0.000583213 0.000730962 0.000566002 -0.002075127 0.001132974 -0.003081504 0.000098443 0.000123474 0.001184498 -0.001102725 0.000537485 -0.002963792 -0.001141103 -0.000947281 -0.001151998 0.002711069 -0.002228575 0.002445937 0.001773086 0.001396658 -0.001103057 -0.001062310 0.002292735 -0.002128066 0.001357516 0.000215581 -0.002782243 -0.002639063 -0.002595665 0.000326562 0.002464118 -0.000418198 0.000860168 0.001146534 0.002300134 -0.000095971 0.002010902 -0.000952244 0.000307835 -0.000958542 -0.001289568 0.002792367 -0.001751913 -0.001004458 -0.000092130 0.000807189 0.003091482 0.000114630 0.000653183 0.000828180 0.001317276 -0.002633011 -0.000869880 -0.001218424 -0.000944387 0.003055047 0.000678098 0.001533217 -0.001125168 0.002124844 0.001531291 0.001209306 -0.002532119 0.002061820 0.001901467 0.002349168 -0.001746186 0.000249732 0.001043619 -0.000877868 0.000905998 0.000732908 -0.001177450 -0.000813638 -0.001971634 0.000343490 -0.001917068 -0.000873909 -0.000735580 -0.002658840 0.001143171 0.000389279 -0.000714546 -0.000752691 0.002428915 0.003364196 0.001612515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69618665950 -1070.69618748886 -0.000000829364 -1070.69618748592 0.000000002944 -1070.69618750256 -0.000000016638 -1070.69618750314 -0.000000000584 -1070.69618750314 -0.000000000002 -1070.69618750 6 1.067239892547e+03 -5.109816766603e+03 1.683426081837e+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) PT17755.300S Tue Nov 5 01:11:48 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 -0.816413 0.386761 0.332613 -0.783856 0.305671 -0.802223 0.285262 0.422290 0.446815 -0.782629 0.406045 -0.603465 0.320584 -0.650393 0.390937 0.321717 -0.657431 0.368611 0.341717 -0.786994 0.424977 0.309024 -0.779896 0.297521 0.428528 -0.762639 0.427399 0.288619 -0.695453 0.392116 0.356233 -0.635476 0.348913 0.348466 -0.789028 0.301478 0.432633 -0.709263 0.364034 0.408043 0.396129 0.402026 -0.00000 -19.14107 -19.13990 -19.13787 -19.13736 -19.13714 -19.13558 -19.13013 -19.12370 -19.11901 -19.11830 -19.11779 -19.11619 -19.11601 -19.10796 -1.03877 -1.03357 -1.03098 -1.02877 -1.02645 -1.02458 -1.01888 -1.01226 -1.00564 -1.00452 -1.00260 -0.99994 -0.99638 -0.99090 -0.55926 -0.55703 -0.55582 -0.55393 -0.55333 -0.55070 -0.54262 -0.53781 -0.53375 -0.53197 -0.52956 -0.52695 -0.52486 -0.52114 -0.45793 -0.45050 -0.43405 -0.43147 -0.42544 -0.42004 -0.40711 -0.40482 -0.39669 -0.39227 -0.38167 -0.37886 -0.37279 -0.35760 -0.33930 -0.33847 -0.33611 -0.33515 -0.33447 -0.33161 -0.33084 -0.32453 -0.31957 -0.31868 -0.31677 -0.31578 -0.31517 -0.30901 -0.01065 0.01245 0.02385 0.02478 0.03585 0.03739 0.06447 0.07528 0.08258 0.08883 0.09219 0.09724 0.10009 0.10463 0.11346 0.11404 0.12570 0.12911 0.13590 0.14147 0.14384 0.14829 0.15392 0.16109 0.16660 0.16732 0.17346 0.17823 0.17975 0.18311 0.18880 0.19441 0.19914 0.20147 0.21086 0.21661 0.22092 0.22165 0.22373 0.22654 0.22974 0.23222 0.23520 0.24125 0.24752 0.24874 0.25323 0.25542 0.26096 0.26381 0.26519 0.26941 0.27122 0.27243 0.27404 0.28002 0.28446 0.28653 0.28895 0.29176 0.29837 0.29968 0.30353 0.30589 0.31368 0.31795 0.33237 0.33883 0.34155 0.35485 0.36373 0.38570 0.40859 0.42480 0.42948 0.43499 0.44465 0.44924 0.45953 0.45957 0.46510 0.47299 0.48985 0.51959 0.52707 0.53051 0.53746 0.54860 0.55010 0.55671 0.56377 0.56665 0.57410 0.57927 0.58046 0.59132 0.59408 0.60429 0.61135 0.61269 0.61965 0.63440 0.63935 0.64202 0.65802 0.66233 0.67197 0.67469 0.67940 0.68772 0.70914 0.71210 0.92877 0.93400 0.94083 0.94858 0.95817 0.96114 0.97019 0.97380 0.98328 0.98566 0.99840 1.00852 1.01167 1.01531 1.02216 1.02917 1.03374 1.03674 1.04494 1.04997 1.05719 1.05883 1.06467 1.06719 1.06822 1.07195 1.07854 1.08446 1.09294 1.09563 1.10313 1.10982 1.11289 1.11643 1.12595 1.13668 1.13896 1.14263 1.15086 1.16053 1.16880 1.19459 1.22894 1.24071 1.24737 1.26387 1.27682 1.28142 1.28595 1.29585 1.29890 1.30967 1.31952 1.32393 1.33647 1.34701 1.34975 1.35689 1.36342 1.37205 1.38049 1.38386 1.39255 1.40263 1.41271 1.41774 1.42489 1.43572 1.44743 1.45433 1.46040 1.47298 1.48435 1.48723 1.49668 1.50416 1.50816 1.51220 1.53217 1.54016 1.55223 1.55635 1.56775 1.57715 1.58688 1.59857 1.61004 1.61981 1.62281 1.62884 1.63567 1.65595 1.66630 1.68052 1.69707 1.71135 1.71777 1.72403 1.74546 1.74898 1.75317 1.77101 1.77439 1.78618 1.80068 1.81700 1.82251 1.83060 1.83806 1.85098 1.87050 1.87870 2.01817 2.02542 2.03132 2.03671 2.03767 2.04300 2.17554 2.18944 2.20406 2.21987 2.23146 2.23715 2.26268 2.28163 2.29239 2.29865 2.31068 2.31848 2.32982 2.33707 2.34204 2.35783 2.37338 2.38421 2.40586 2.41444 2.41837 2.44061 2.50378 2.51449 2.51541 2.51970 2.52821 2.53781 2.60539 2.62347 2.63182 2.64918 2.66785 2.67815 2.68563 2.69289 2.71103 2.72321 2.73017 2.73218 2.75487 2.76271 2.78169 2.79323 2.81894 2.84419 2.84900 2.86949 2.87463 2.88911 3.05662 3.05950 3.06904 3.07704 3.08172 3.08573 3.09333 3.11118 3.11258 3.11956 3.12637 3.13238 3.13518 3.13828 3.14224 3.14393 3.14459 3.14816 3.15409 3.17250 3.17639 3.18906 3.19613 3.20387 3.21472 3.22976 3.23122 3.23904 3.29512 3.29822 3.30270 3.30521 3.31539 3.31889 3.33155 3.33361 3.34513 3.34968 3.35601 3.36167 3.36776 3.39328 3.65696 3.66839 3.68154 3.68702 3.69853 3.71557 3.74088 3.74998 3.75280 3.75602 3.75904 3.77039 3.77248 3.78330 3.89007 3.90224 3.90245 3.90842 3.91285 3.91851 3.92273 3.93196 3.94085 3.94265 3.94765 3.95353 3.97150 3.99360 4.99527 4.99833 5.00678 5.01026 5.01456 5.01969 5.02399 5.03266 5.03518 5.03855 5.04854 5.05767 5.09302 5.11124 5.36989 5.38592 5.39549 5.39910 5.40658 5.42133 5.43631 5.45565 5.46649 5.47038 5.49138 5.50730 5.51241 5.56056 5.65427 5.65566 5.65780 5.66247 5.67016 5.67307 5.67581 5.68255 5.69092 5.72322 5.73179 5.73895 5.75876 5.78634 49.87646 49.89713 49.89947 49.90546 49.91210 49.91483 49.92247 49.92783 49.93708 49.94361 49.94982 49.95240 49.96005 49.96676 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 -0.806181 0.387841 0.336786 -0.769561 0.311461 -0.776721 0.290216 0.407086 0.432897 -0.766555 0.380189 -0.625058 0.331510 -0.667310 0.393215 0.328408 -0.659621 0.364806 0.342356 -0.773737 0.414280 0.314420 -0.766257 0.302877 0.416777 -0.753966 0.413401 0.292139 -0.712526 0.394000 0.368857 -0.649902 0.352287 0.352208 -0.768710 0.306705 0.412783 -0.718481 0.360482 0.408635 0.398783 0.399181 -0.00000 -5.67772930e-02 -7.78086966e-02 -5.31777337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1443 -0.1978 -1.3516 1.3736 -86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044 0.8434 1.4016 -2.2450 1.8616 -1.4385 -2.1044 0.0341 -25.4979 -48.0474 14.4393 6.0528 -18.0185 -21.4189 8.3875 42.5104 -39.4238 -3194.8826 -1399.6452 -1295.1944 21.1717 185.8846 90.7073 -34.9172 -43.4993 52.0795 -643.9153 -765.6696 -481.0526 -107.9609 -120.4724 -67.3251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6961875 5.727E-9 1.559E-5 0.6823058,0.4594588,-1.1417647,-1.1978079,1.3230619,-1.8613017 C01 [X(H28O14)] -0.0635686 0.1536367 0.5142176 0.000025863 0.000003534 0.000031074 -0.000002475 -0.000008634 -0.000008565 -0.000023996 0.000011529 -0.000011628 -0.000023989 0.000003914 0.000001673 0.000009669 0.000004676 -0.000001509 -0.000006281 0.000002347 0.000006904 0.000003260 -0.000012209 -0.000001381 0.000004763 0.000002234 0.000009616 -0.000003815 0.000009726 -0.000015416 0.000003287 0.000039081 -0.000015882 0.000001369 -0.000004443 0.000019149 0.000010328 -0.000013903 0.000059371 -0.000008047 0.000010289 -0.000012099 -0.000001223 -0.000007833 -0.000008731 -0.000009206 -0.000005102 0.000003123 0.000005746 0.000005287 0.000023641 -0.000004670 0.000000648 -0.000022853 0.000005212 -0.000018179 0.000016482 0.000025273 0.000022214 0.000011619 0.000040684 -0.000001651 0.000005425 -0.000022458 0.000001477 -0.000032032 -0.000015353 0.000001376 0.000002597 0.000002346 -0.000014665 0.000015402 -0.000000860 -0.000000149 -0.000011525 0.000001718 -0.000008046 -0.000013098 0.000000723 -0.000000915 -0.000038598 -0.000007593 0.000002097 0.000014043 -0.000000934 0.000003754 0.000024416 -0.000014812 0.000040509 0.000007451 0.000007391 -0.000006210 0.000001105 0.000021084 -0.000046194 -0.000022434 0.000002438 0.000012967 -0.000023780 0.000008500 -0.000016727 -0.000004853 -0.000004009 0.000009875 0.000007375 0.000008371 -0.000007260 -0.000008546 -0.000009606 0.000004422 0.000004063 0.000003114 0.000006460 0.000000911 -0.000009529 -0.000016738 -0.000015614 -0.000010053 -0.000008344 -0.000007268 0.000000534 0.000006496 -0.000028467 -0.000006236 0.000016468 0.000026622 -0.000006530 -0.000024179 0.000012218 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:.3376,-1.1992,-1.3777;1.4434,-1.6406,1.465;2.1858,-1.3933,-1.6796;-2.2021,-2.3353,-1.5181;-2.5417,-3.1329,-1.9344;.7472,1.2265,2.4571;.8369,1.4415,3.3908;-2.2098,-2.4859,-.5308;1.6558,1.3369,2.0524;.514,-1.3465,1.4005;.4913,-.4821,1.859;3.1328,-1.2557,-1.4873;3.2701,-.2973,-1.6025;3.1478,1.2085,1.3834;3.19,1.4671,.4412;3.3756,.2614,1.3978;-3.4555,.2054,-1.3038;-3.0723,-.6478,-1.578;-3.6615,.09,-.3578;3.2825,-1.6289,1.1213;3.3126,-1.5911,.123;3.9388,-2.2723,1.4043;-3.454,.0239,1.5208;-4.1635,.195,2.1469;-2.8103,.7846,1.5938;-1.9272,2.3814,-1.3088;-2.5062,1.5762,-1.4094;-2.3844,3.1044,-1.749;-1.7399,2.0305,1.4722;-.8225,1.8465,1.7492;-1.7076,2.3216,.5418;-2.0855,-2.3954,1.123;-1.1637,-2.194,1.3687;-2.6003,-1.6148,1.4044;3.0884,1.5978,-1.3793;3.6037,2.2162,-1.9055;2.1373,1.6835,-1.6734;.5893,1.4342,-2.1464;.4069,.4915,-1.9498;-.4714,-1.6777,-1.6416;-.2205,1.9104,-1.8882;.3321,-1.2061,-.3961; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF8 gas 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:.3376,-1.1992,-1.3777;1.4434,-1.6406,1.465;2.1858,-1.3933,-1.6796;-2.2021,-2.3353,-1.5181;-2.5417,-3.1329,-1.9344;.7471,1.2265,2.4571;.8369,1.4415,3.3908;-2.2098,-2.4859,-.5308;1.6558,1.3369,2.0524;.514,-1.3465,1.4005;.4913,-.4821,1.859;3.1328,-1.2557,-1.4873;3.2701,-.2973,-1.6025;3.1478,1.2085,1.3834;3.19,1.4671,.4412;3.3756,.2614,1.3978;-3.4555,.2054,-1.3038;-3.0723,-.6478,-1.578;-3.6615,.09,-.3578;3.2825,-1.6289,1.1213;3.3126,-1.5911,.123;3.9388,-2.2723,1.4043;-3.454,.0239,1.5208;-4.1635,.195,2.1469;-2.8103,.7846,1.5938;-1.9272,2.3814,-1.3088;-2.5062,1.5762,-1.4094;-2.3844,3.1044,-1.749;-1.7399,2.0305,1.4722;-.8225,1.8465,1.7492;-1.7076,2.3216,.5418;-2.0855,-2.3954,1.123;-1.1637,-2.194,1.3687;-2.6003,-1.6148,1.4044;3.0884,1.5978,-1.3793;3.6037,2.2162,-1.9055;2.1373,1.6835,-1.6734;.5893,1.4342,-2.1464;.4069,.4915,-1.9498;-.4714,-1.6777,-1.6416;-.2205,1.9104,-1.8882;.3321,-1.2061,-.3961; Optimization 14H2O CONF8 gas 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/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 33 42 13 21 35 15 16 35 20 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.8828 1.7862 0.9762 0.9816 0.977 1.871 0.9761 0.9616 0.9987 1.8996 1.8556 0.9623 1.0008 1.8283 1.8301 1.661 1.6402 0.9787 1.88 1.8113 0.975 1.6546 1.9169 0.978 0.9742 1.828 1.9127 0.9747 0.975 1.6707 1.8911 0.9995 0.9616 0.9617 0.9992 1.8513 1.6471 0.9969 0.962 1.8645 1.8629 0.9758 0.9754 0.975 0.9765 0.9616 0.9992 1.6377 0.9801 0.9743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 10 13 13 13 15 15 36 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 33 35 35 35 35 35 35 38 38 38 40 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 32 15 36 37 36 37 37 39 41 41 4 90.4648 136.0199 99.4991 114.1775 109.0966 105.2039 157.0855 155.0023 107.4706 124.1505 126.4792 99.2964 97.258 96.3348 106.4416 122.6307 112.309 95.6167 125.8003 94.0129 104.8972 135.5923 100.6237 112.6659 113.1948 85.9026 104.5925 105.5765 107.3935 160.8572 114.2972 106.4264 105.1364 161.3149 104.6167 118.4948 106.1723 161.5985 160.8624 91.575 102.3139 127.7731 96.0625 125.8423 107.3763 124.0282 96.7007 91.0955 106.9885 122.5941 112.4222 106.5503 98.2036 107.2455 122.2957 118.8824 101.1096 116.5745 108.5223 107.214 162.2524 109.4471 106.9197 105.1082 160.2401 92.2892 121.4154 98.0919 124.1339 110.6188 107.0893 105.3315 129.3949 105.205 158.224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 6 14 12 23 17 6 23 35 1 26 1 4 6 6 14 12 23 17 6 23 35 1 26 1 8 9 11 15 21 25 27 30 34 37 39 41 42 8 9 11 15 21 25 27 30 34 37 39 41 42 32 14 10 35 20 29 26 29 32 38 38 38 10 32 14 10 35 20 29 26 29 32 38 38 38 10 3 1 13 4 4 1 1 1 6 2 6 2 4 3 1 13 4 4 1 1 1 6 2 6 2 4 -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 -2 172.7153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.729 167.3358 168.7129 173.7821 174.3766 178.8868 179.486 177.0514 170.0215 172.4357 169.8961 183.7556 169.3115 188.8314 178.5737 185.6531 191.334 173.6667 189.527 168.3582 194.3609 189.3709 172.0793 168.6467 173.1614 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 39 40 42 3 3 3 39 39 39 40 40 40 3 3 40 40 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 15 14 14 14 19 27 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 28 28 31 31 25 30 8 34 13 13 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 32 32 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 13 13 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 31 31 33 33 38 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 37 41 37 41 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 35 35 2 16 22 2 16 22 15 36 37 13 36 37 13 36 37 20 20 2 21 22 4 4 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 37 39 37 39 37 39 26 26 10 10 39 41 39 41 39 41 74.1579 -159.0988 -35.2978 -11.0428 99.5726 -146.7239 -103.6369 6.9786 120.6821 130.6995 -118.6851 -4.9816 -29.422 -166.1641 -172.1845 51.0734 69.8787 -66.8634 149.3028 -92.1406 27.4392 -69.2275 143.4801 48.4545 46.6798 -49.8744 -173.6455 -65.0562 48.1006 124.5459 -124.5031 -104.3574 6.5936 -7.864 103.087 132.4566 13.8602 -84.5916 -152.2932 -34.2229 66.0295 -76.5803 82.8316 178.6557 34.8462 -165.7419 -69.9178 161.0078 -39.5803 56.2438 -149.3017 97.067 86.3871 -27.2442 -8.2038 -121.8351 -92.4172 146.3582 132.3663 11.1417 33.7149 -87.5097 -140.116 74.3485 -39.1048 58.0953 -53.7638 -11.049 -102.6799 126.8263 98.0724 6.4414 -124.0523 48.3205 -178.6438 -62.8815 -103.7462 126.088 -5.6773 8.0826 -122.0832 106.1516 55.1005 -66.5103 -39.5189 63.0414 179.6058 -24.2815 93.6934 84.0851 -41.9996 132.0028 -102.2909 0.2388 -112.9374 12.7689 115.2986 151.0958 35.3548 -77.3739 -115.347 3.9803 117.1328 -123.5398 -23.5592 95.7681 -0.8394 111.9095 130.5071 -116.7441 -96.7712 15.9777 6.3337 121.9027 -103.1514 -142.5139 -24.22 98.124 -143.5822 -41.6125 76.6813 -13.0802 113.6269 49.9422 -64.5779 22.5015 144.964 -69.821 52.6415 146.8405 -90.697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00041 0.00050 0.00052 0.00056 0.00061 0.00068 0.00082 0.00094 0.00133 0.00154 0.00174 0.00215 0.00219 0.00245 0.00255 0.00288 0.00289 0.00333 0.00338 0.00371 0.00385 0.00440 0.00466 0.00477 0.00526 0.00551 0.00579 0.00586 0.00619 0.00665 0.00690 0.00713 0.00731 0.00783 0.00814 0.00834 0.00844 0.00867 0.00939 0.00957 0.00976 0.01017 0.01073 0.01089 0.01128 0.01198 0.01211 0.01231 0.01256 0.01292 0.01318 0.01335 0.01393 0.01404 0.01457 0.01472 0.01523 0.01531 0.01561 0.01573 0.01611 0.01707 0.01742 0.01765 0.01851 0.01956 0.02120 0.02186 0.02259 0.02350 0.02456 0.02495 0.02651 0.02724 0.02754 0.02813 0.02837 0.03071 0.03499 0.03621 0.03968 0.04116 0.04201 0.04326 0.04488 0.05094 0.05294 0.05442 0.05570 0.05758 0.05789 0.29734 0.30820 0.32102 0.34474 0.36282 0.37196 0.38287 0.39058 0.40402 0.41483 0.42197 0.42733 0.42944 0.44873 0.46082 0.46786 0.46851 0.46953 0.47757 0.47861 0.48611 0.49019 0.53888 0.54004 0.54110 0.54118 0.54133 0.54140 Angle between quadratic step and forces= 68.18 degrees. 1 2 3 0.00134968 0.00000668 0.00000000 0.00000831 0.00000276 0.00000276 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.55795 3.37539 1.84480 1.85493 1.84624 3.53565 1.84448 1.81723 1.88736 3.58975 3.50654 1.81847 1.89122 3.45504 3.45838 3.13875 3.09949 1.84944 3.55259 3.42283 1.84254 3.12681 3.62235 1.84811 1.84099 3.45450 3.61441 1.84191 1.84250 3.15714 3.57375 1.88880 1.81725 1.81736 1.88820 3.49850 3.11250 1.88387 1.81792 3.52335 3.52045 1.84401 1.84327 1.84247 1.84535 1.81724 1.88826 3.09481 1.85216 1.84117 1.57891 2.37400 1.73659 1.99277 1.90410 1.83615 2.74166 2.70530 1.87572 2.16683 2.20748 1.73305 1.69747 1.68136 1.85776 2.14031 1.96016 1.66883 2.19563 1.64083 1.83080 2.36653 1.75622 1.96639 1.97562 1.49928 1.82548 1.84266 1.87437 2.80749 1.99486 1.85749 1.83498 2.81548 1.82591 2.06813 1.85306 2.82043 2.80758 1.59828 1.78571 2.23006 1.67661 2.19636 1.87407 2.16470 1.68775 1.58992 1.86730 2.13967 1.96214 1.85965 1.71398 1.87179 2.13446 2.07489 1.76470 2.03461 1.89407 1.87124 2.83184 1.91021 1.86610 1.83448 2.79672 1.61075 2.11910 1.71203 2.16654 1.93066 1.86906 1.83838 2.25837 1.83617 2.76153 3.01445 3.03214 2.92056 2.94460 3.03307 3.04345 3.12216 3.13262 3.09013 2.96743 3.00957 2.96525 3.20714 2.95504 3.29573 3.11670 3.24026 3.33941 3.03106 3.30787 2.93841 3.39224 3.30515 3.00335 2.94344 3.02224 1.29430 -2.77680 -0.61606 -0.19273 1.73787 -2.56082 -1.80880 0.12180 2.10630 2.28114 -2.07145 -0.08694 -0.51351 -2.90011 -3.00519 0.89140 1.21961 -1.16699 2.60583 -1.60816 0.47891 -1.20825 2.50420 0.84569 0.81472 -0.87047 -3.03069 -1.13544 0.83951 2.17374 -2.17299 -1.82138 0.11508 -0.13725 1.79921 2.31180 0.24191 -1.47640 -2.65802 -0.59730 1.15243 -1.33658 1.44568 3.11813 0.60818 -2.89274 -1.22030 2.81012 -0.69081 0.98164 -2.60581 1.69414 1.50774 -0.47550 -0.14318 -2.12642 -1.61298 2.55443 2.31023 0.19446 0.58844 -1.52733 -2.44549 1.29763 -0.68251 1.01395 -0.93836 -0.19284 -1.79210 2.21354 1.71169 0.11242 -2.16512 0.84335 -3.11792 -1.09749 -1.81071 2.20065 -0.09909 0.14107 -2.13075 1.85269 0.96168 -1.16082 -0.68974 1.10028 3.13471 -0.42379 1.63526 1.46756 -0.73303 2.30388 -1.78531 0.00417 -1.97113 0.22286 2.01234 2.63712 0.61706 -1.35043 -2.01319 0.06947 2.04435 -2.15618 -0.41119 1.67147 -0.01465 1.95319 2.27778 -2.03757 -1.68898 0.27886 0.11054 2.12760 -1.80033 -2.48734 -0.42272 1.71259 -2.50598 -0.72628 1.33834 -0.22829 1.98316 0.87166 -1.12710 0.39273 2.53010 -1.21861 0.91877 2.56285 -1.58296 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00211 0.00009 -0.00002 0.00004 0.00004 -0.00036 0.00009 -0.00001 0.00004 -0.00145 0.00055 -0.00001 0.00005 -0.00043 -0.00058 -0.00062 -0.00034 0.00001 0.00025 -0.00101 0.00001 -0.00171 -0.00035 0.00001 -0.00002 -0.00002 0.00050 0.00006 0.00004 -0.00064 -0.00078 0.00018 -0.00003 -0.00001 0.00006 -0.00086 -0.00028 0.00006 -0.00003 -0.00131 -0.00134 0.00003 0.00007 -0.00001 0.00004 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00007 0.00037 0.00003 -0.00160 0.00114 0.00042 0.00054 0.00043 0.00011 0.00043 -0.00047 0.00017 -0.00109 0.00059 0.00006 -0.00055 0.00158 -0.00001 -0.00158 0.00000 0.00000 -0.00044 0.00066 0.00046 0.00131 -0.00171 -0.00007 0.00095 0.00075 -0.00083 -0.00034 0.00016 0.00017 -0.00153 -0.00013 0.00018 -0.00081 0.00048 0.00163 0.00007 -0.00173 -0.00073 0.00003 0.00181 0.00015 -0.00154 -0.00062 0.00036 0.00008 0.00094 0.00045 0.00033 0.00009 0.00069 -0.00286 0.00318 -0.00157 -0.00088 -0.00058 0.00019 0.00209 0.00103 0.00018 -0.00001 -0.00084 -0.00082 0.00120 -0.00016 -0.00090 0.00098 -0.00009 -0.00018 -0.00119 0.00010 -0.00061 -0.00005 0.00001 -0.00052 0.00145 0.00038 -0.00008 -0.00115 -0.00084 0.00028 0.00026 0.00028 -0.00055 0.00180 -0.00009 0.00005 0.00017 -0.00066 -0.00027 -0.00016 0.00075 0.00025 0.00047 0.00001 -0.00050 -0.00019 0.00014 0.00139 -0.00086 0.00022 -0.00035 0.00013 0.00026 -0.00014 0.00034 0.00047 0.00040 0.00088 0.00101 -0.00046 0.00101 0.00015 0.00162 -0.00046 0.00101 0.00053 -0.00123 -0.00045 0.00039 0.00015 0.00208 -0.00103 -0.00098 0.00123 -0.00162 -0.00043 -0.00144 -0.00100 -0.00075 -0.00030 -0.00024 0.00021 0.00162 0.00109 0.00207 0.00102 -0.00007 0.00004 0.00064 0.00081 -0.00035 0.00046 0.00062 -0.00053 -0.00116 -0.00100 -0.00216 -0.00230 -0.00241 -0.00169 -0.00180 -0.00160 -0.00172 0.00150 0.00327 0.00094 0.00270 0.00138 0.00314 -0.00277 -0.00290 -0.00364 0.00032 -0.00102 0.00009 0.00001 -0.00218 0.00067 0.00059 -0.00160 0.00028 -0.00088 -0.00056 0.00002 -0.00044 -0.00023 0.00069 0.00022 0.00043 0.00238 0.00260 -0.00104 -0.00278 -0.00169 0.00041 -0.00062 -0.00277 -0.00247 0.00497 0.00179 -0.00000 0.00398 0.00081 -0.00099 0.00160 0.00270 0.00224 -0.00295 -0.00367 -0.00089 -0.00161 -0.00284 -0.00356 -0.00037 0.00078 -0.00173 -0.00059 0.00022 0.00137 -0.01380 -0.01464 -0.01420 -0.00002 -0.00140 -0.00320 -0.00458 -0.00027 -0.00164 0.01538 0.01405 0.00363 0.00296 0.00100 0.00012 0.00189 0.00100 0.00227 0.00139 -0.00211 0.00009 -0.00001 0.00004 0.00004 -0.00036 0.00009 -0.00001 0.00004 -0.00145 0.00055 -0.00001 0.00005 -0.00043 -0.00058 -0.00062 -0.00034 0.00001 0.00025 -0.00101 0.00001 -0.00171 -0.00035 0.00001 -0.00002 -0.00002 0.00050 0.00006 0.00005 -0.00063 -0.00077 0.00018 -0.00003 -0.00001 0.00006 -0.00086 -0.00028 0.00006 -0.00003 -0.00131 -0.00134 0.00003 0.00007 -0.00001 0.00003 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00007 0.00037 0.00003 -0.00160 0.00114 0.00042 0.00054 0.00043 0.00011 0.00043 -0.00047 0.00017 -0.00109 0.00059 0.00006 -0.00055 0.00158 -0.00002 -0.00157 0.00000 0.00000 -0.00045 0.00066 0.00046 0.00131 -0.00171 -0.00007 0.00095 0.00075 -0.00084 -0.00034 0.00016 0.00017 -0.00154 -0.00014 0.00018 -0.00080 0.00048 0.00162 0.00007 -0.00173 -0.00073 0.00003 0.00181 0.00015 -0.00154 -0.00062 0.00035 0.00008 0.00094 0.00046 0.00032 0.00008 0.00069 -0.00287 0.00318 -0.00155 -0.00088 -0.00059 0.00020 0.00207 0.00103 0.00018 -0.00001 -0.00084 -0.00082 0.00120 -0.00016 -0.00090 0.00098 -0.00009 -0.00018 -0.00119 0.00010 -0.00061 -0.00005 0.00002 -0.00052 0.00145 0.00038 -0.00008 -0.00115 -0.00084 0.00028 0.00026 0.00028 -0.00055 0.00180 -0.00009 0.00005 0.00018 -0.00067 -0.00027 -0.00016 0.00075 0.00024 0.00047 0.00001 -0.00050 -0.00019 0.00014 0.00139 -0.00086 0.00022 -0.00035 0.00013 0.00026 -0.00014 0.00034 0.00047 0.00040 0.00088 0.00101 -0.00046 0.00101 0.00015 0.00162 -0.00046 0.00101 0.00053 -0.00122 -0.00045 0.00039 0.00015 0.00208 -0.00103 -0.00098 0.00123 -0.00162 -0.00043 -0.00144 -0.00100 -0.00075 -0.00030 -0.00024 0.00021 0.00162 0.00109 0.00207 0.00102 -0.00007 0.00004 0.00064 0.00081 -0.00035 0.00046 0.00062 -0.00053 -0.00116 -0.00100 -0.00216 -0.00230 -0.00241 -0.00169 -0.00180 -0.00160 -0.00172 0.00150 0.00327 0.00094 0.00271 0.00138 0.00314 -0.00277 -0.00290 -0.00364 0.00032 -0.00102 0.00009 0.00001 -0.00218 0.00067 0.00059 -0.00160 0.00028 -0.00088 -0.00056 0.00002 -0.00045 -0.00024 0.00069 0.00022 0.00043 0.00237 0.00260 -0.00104 -0.00278 -0.00169 0.00041 -0.00062 -0.00277 -0.00247 0.00497 0.00178 0.00000 0.00398 0.00080 -0.00099 0.00160 0.00270 0.00224 -0.00295 -0.00366 -0.00089 -0.00160 -0.00284 -0.00355 -0.00037 0.00078 -0.00173 -0.00058 0.00022 0.00137 -0.01380 -0.01465 -0.01420 -0.00002 -0.00140 -0.00321 -0.00458 -0.00027 -0.00165 0.01538 0.01405 0.00363 0.00296 0.00100 0.00011 0.00188 0.00100 0.00227 0.00139 3.55584 3.37548 1.84479 1.85497 1.84628 3.53528 1.84457 1.81721 1.88740 3.58831 3.50709 1.81846 1.89126 3.45461 3.45781 3.13813 3.09915 1.84945 3.55284 3.42182 1.84255 3.12510 3.62200 1.84812 1.84097 3.45448 3.61491 1.84198 1.84255 3.15650 3.57298 1.88897 1.81722 1.81735 1.88826 3.49764 3.11222 1.88392 1.81789 3.52204 3.51911 1.84404 1.84334 1.84245 1.84538 1.81723 1.88830 3.09486 1.85215 1.84121 1.57898 2.37436 1.73661 1.99118 1.90523 1.83657 2.74220 2.70573 1.87583 2.16727 2.20701 1.73322 1.69638 1.68195 1.85781 2.13976 1.96174 1.66881 2.19406 1.64084 1.83080 2.36609 1.75687 1.96685 1.97693 1.49757 1.82541 1.84361 1.87512 2.80665 1.99452 1.85765 1.83515 2.81394 1.82577 2.06830 1.85225 2.82091 2.80920 1.59835 1.78398 2.22933 1.67663 2.19817 1.87422 2.16316 1.68713 1.59027 1.86738 2.14061 1.96259 1.85998 1.71406 1.87248 2.13160 2.07807 1.76314 2.03373 1.89348 1.87144 2.83391 1.91124 1.86628 1.83447 2.79588 1.60993 2.12030 1.71187 2.16565 1.93164 1.86897 1.83820 2.25718 1.83627 2.76092 3.01440 3.03216 2.92004 2.94604 3.03346 3.04336 3.12102 3.13178 3.09041 2.96769 3.00985 2.96469 3.20894 2.95496 3.29578 3.11687 3.23959 3.33914 3.03089 3.30862 2.93864 3.39270 3.30515 3.00285 2.94325 3.02238 1.29568 -2.77765 -0.61585 -0.19308 1.73800 -2.56056 -1.80894 0.12214 2.10677 2.28154 -2.07057 -0.08594 -0.51397 -2.89910 -3.00504 0.89301 1.21915 -1.16598 2.60636 -1.60938 0.47846 -1.20786 2.50435 0.84777 0.81369 -0.87145 -3.02946 -1.13706 0.83908 2.17229 -2.17399 -1.82213 0.11478 -0.13749 1.79942 2.31342 0.24299 -1.47433 -2.65700 -0.59737 1.15247 -1.33593 1.44649 3.11778 0.60864 -2.89212 -1.22083 2.80895 -0.69181 0.97948 -2.60810 1.69172 1.50605 -0.47731 -0.14479 -2.12815 -1.61148 2.55770 2.31117 0.19717 0.58981 -1.52419 -2.44826 1.29473 -0.68615 1.01428 -0.93937 -0.19275 -1.79209 2.21135 1.71236 0.11302 -2.16672 0.84363 -3.11880 -1.09805 -1.81069 2.20020 -0.09932 0.14175 -2.13053 1.85313 0.96406 -1.15823 -0.69078 1.09750 3.13302 -0.42338 1.63464 1.46479 -0.73550 2.30885 -1.78353 0.00417 -1.96715 0.22365 2.01135 2.63872 0.61976 -1.34819 -2.01613 0.06581 2.04347 -2.15778 -0.41403 1.66792 -0.01502 1.95397 2.27605 -2.03815 -1.68875 0.28023 0.09675 2.11296 -1.81453 -2.48736 -0.42411 1.70938 -2.51056 -0.72655 1.33670 -0.21291 1.99722 0.87529 -1.12414 0.39373 2.53021 -1.21672 0.91977 2.56512 -1.58157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.005804 0.001355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.263371e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1288.4987236620 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) -0.0441189465 0.000000 3.082013 0.000000 1.882786 3.240466 0.000000 2.785786 4.761515 4.490841 0.000000 3.512769 5.446532 5.043903 0.961634 0.000000 4.556041 3.112823 5.103448 6.098185 7.007650 0.000000 5.473639 3.684548 5.963549 6.899089 7.790885 0.962292 0.000000 2.976875 4.247825 4.672772 0.998747 1.580794 5.608338 6.331309 0.000000 4.464912 3.042362 4.654331 6.412357 7.313954 1.000789 1.572496 6.019147 0.000000 2.787691 0.976988 3.504843 4.107773 4.863200 2.791274 3.440669 3.528097 2.988213 0.000000 3.318685 1.550470 4.027755 4.700380 5.533129 1.828328 2.483181 4.125760 2.168532 0.978683 0.000000 2.797977 3.423205 0.976055 5.443179 5.993681 5.235576 6.028429 5.565219 4.629592 3.899465 4.332862 0.000000 3.076368 3.814577 1.543665 5.840087 6.475245 5.016761 5.820398 5.997350 4.316870 4.208933 4.442748 0.975029 0.000000 4.617198 3.321031 4.132411 7.042745 7.888435 2.629889 3.069895 6.783606 1.640180 3.669519 3.184613 3.783364 3.346380 0.000000 4.307361 3.708936 3.699654 6.882722 7.723698 3.176318 3.773294 6.762245 2.228603 3.999624 3.618327 3.337040 2.701119 0.977977 0.000000 4.366507 2.712117 3.691029 6.808597 7.592104 2.993717 3.436535 6.516444 2.131428 3.282392 3.014130 3.268700 3.053682 0.974210 1.550189 0.000000 4.045438 5.922302 5.875496 2.841183 3.518113 5.731427 6.480061 3.064693 6.218521 5.047636 5.104168 6.750876 6.751015 7.199396 6.985605 7.346125 0.000000 3.459978 5.535140 5.311702 1.899614 2.565973 5.863773 6.658520 2.284512 6.282890 4.713974 4.953721 6.235508 6.352208 7.134888 6.911306 7.159468 0.974698 0.000000 4.323691 5.690144 6.175591 3.059115 3.758528 5.352712 6.009456 2.961812 5.969732 4.752870 4.741996 7.017760 7.053130 7.116864 7.033980 7.254792 0.975011 1.542829 0.000000 3.886208 1.870983 3.017147 6.127603 6.746992 4.045472 4.534187 5.799130 3.508443 2.796863 3.106508 2.639426 3.031891 2.852652 3.171099 1.912665 7.392351 6.973751 7.304901 0.000000 3.355059 2.301573 2.134912 5.801656 6.393979 4.468657 5.099467 5.632474 3.878316 3.086092 3.493341 1.654637 2.157094 3.074740 3.077152 2.249691 7.146338 6.674603 7.189909 0.999508 0.000000 4.675453 2.574786 3.654534 6.801134 7.340621 4.851496 5.230727 6.449450 4.319583 3.547716 3.911140 3.169281 3.659025 3.569641 3.933350 2.595591 8.255195 7.790303 8.151649 0.961647 1.580469 0.000000 4.926698 5.172817 6.637572 4.045700 4.768182 4.469074 4.890592 3.472129 5.302511 4.199650 3.991884 7.353316 7.421016 6.708650 6.884037 6.834804 2.830380 3.193604 1.891147 6.947766 7.095639 7.742007 0.000000 5.884423 5.939067 7.581479 4.866473 5.510256 5.027417 5.301378 4.263185 5.931052 4.981231 4.712578 8.279417 8.340264 7.420640 7.655140 7.576541 3.522634 3.971938 2.556722 7.734483 7.948514 8.502157 0.961704 0.000000 4.761710 4.898186 6.357588 4.448358 5.278943 3.687268 4.118531 3.945954 4.523422 3.953438 3.546119 6.998305 6.954016 5.976875 6.147933 6.211058 3.024529 3.490102 2.239596 6.570416 6.730288 7.411506 0.999191 1.576320 0.000000 4.237289 5.935648 5.594906 4.729396 5.583622 4.761064 5.532568 4.937167 5.022623 5.215074 4.907473 6.234139 5.854439 5.863426 5.484879 6.319788 2.659056 3.249625 3.026988 7.009225 6.729532 7.964164 3.986885 4.660811 3.428491 0.000000 3.973723 5.848903 5.559289 3.924799 4.738369 5.065230 5.851165 4.166520 5.418863 5.055612 4.889124 6.310633 6.075644 6.316911 5.990240 6.648657 1.670684 2.301084 2.156209 7.084235 6.799876 8.016584 3.448737 4.159543 3.120632 0.996900 0.000000 5.105614 6.891795 6.412516 5.447661 6.242025 5.569905 6.289570 5.724105 5.822175 6.174955 5.843748 7.036906 6.600482 6.634117 6.208924 7.152746 3.122411 3.818580 3.557110 7.921869 7.616252 8.878862 4.617896 5.177639 4.091102 0.962004 1.570233 0.000000 4.782083 4.859080 6.088259 5.311889 6.237681 2.793167 3.266127 4.962915 3.514041 4.060684 3.382426 6.580342 6.322400 4.957148 5.067917 5.413262 3.739012 4.272287 3.287395 6.224049 6.361136 7.125039 2.639514 3.114190 1.647063 2.809252 3.016170 3.456086 0.000000 4.516546 4.168341 5.594856 5.483291 6.427999 1.830098 2.369026 5.088467 2.548255 3.478915 2.675885 5.978546 5.707838 4.037858 4.237292 4.501107 4.352754 4.727958 3.947729 5.415126 5.617894 6.305025 3.209170 3.748048 2.258990 3.295101 3.589540 4.032251 0.975808 0.000000 4.501403 5.145905 5.821782 5.116105 6.048025 3.300516 3.919912 4.951185 3.816304 4.373510 3.798764 6.351666 6.019497 5.051981 4.972564 5.551212 3.307456 3.895280 3.099492 6.390876 6.378630 7.330038 3.047573 3.623565 2.164483 1.864478 2.236186 2.513636 0.975417 1.570671 0.000000 3.681805 3.624943 5.206040 2.644388 3.178027 4.787752 5.329645 1.660954 5.365806 2.816885 3.292747 5.945044 6.365027 6.359579 6.573756 6.079328 3.811897 3.365016 3.294487 5.422515 5.548549 6.032123 2.807800 3.475200 3.295358 5.362530 4.729009 6.211720 4.453107 4.470024 4.767670 0.000000 3.284262 2.667003 4.599207 3.071184 3.700151 4.066514 4.616088 2.188083 4.570022 1.879951 2.431061 5.243822 5.664371 5.492481 5.763562 5.160991 4.260504 3.836237 3.799516 4.488880 4.685385 5.103251 3.191750 3.913051 3.410858 5.355991 4.871821 6.267639 4.264899 4.072719 4.622810 0.974992 0.000000 4.067400 4.044269 5.697962 3.036277 3.668233 4.515176 5.010053 2.157876 5.219870 3.125847 3.323748 6.431132 6.726022 6.404104 6.629678 6.263517 3.373260 3.170588 2.671652 5.889662 6.050189 6.572060 1.851327 2.504089 2.415977 4.876883 4.255416 5.679885 3.746064 3.906385 4.127464 0.976517 1.549357 0.000000 3.923064 4.613439 3.138725 6.593850 7.374713 4.509712 5.277104 6.742967 3.727934 4.798335 4.643043 2.855933 1.916865 2.790701 1.828043 3.095301 6.690814 6.560262 6.991276 4.086874 3.532243 4.842498 7.327375 8.184907 6.655470 5.076948 5.594731 5.688356 5.624118 5.014446 5.216900 6.998370 6.325410 7.101509 0.000000 4.755112 5.558967 3.884565 7.387437 8.147396 5.307677 6.025447 7.602370 4.498071 5.759213 5.580254 3.528569 2.553578 3.469911 2.497865 3.845105 7.364603 7.271810 7.726504 4.904003 4.323802 5.586924 8.145926 8.990933 7.445376 5.565465 6.163335 6.055589 6.324324 5.751927 5.848938 7.925023 7.273181 8.007588 0.961640 0.000000 3.411225 4.623989 3.077193 5.916580 6.720064 4.382092 5.234127 6.130795 3.772827 4.611416 4.458392 3.108821 2.282990 3.254439 2.372062 3.603923 5.796602 5.708275 6.155969 4.482654 3.915587 5.326017 6.649777 7.517386 5.996784 4.140084 4.652240 4.740240 5.004789 4.527851 4.483023 6.503074 5.931867 6.541923 0.999225 1.577322 0.000000 2.754806 4.819384 3.280450 4.732474 5.541370 4.610914 5.542746 5.080570 4.333289 4.507614 4.441278 3.760224 3.237393 4.365415 3.668809 4.658346 4.310505 4.250366 4.803686 5.226265 4.660354 6.128997 5.637864 6.523653 5.095944 2.816373 3.185233 3.433706 4.344562 4.164036 3.645513 5.701742 5.347295 5.663780 2.619269 3.123462 1.637701 0.000000 1.786180 4.157052 2.605740 3.870965 4.672358 4.480704 5.441414 4.210144 4.276954 3.822833 3.932111 3.270639 2.990134 4.374602 3.796557 4.480210 3.926489 3.679863 4.387185 4.711343 4.132377 5.600220 5.212455 6.144904 4.795125 3.070985 3.155125 3.828677 4.322867 4.126737 3.745428 4.897797 4.548786 4.972957 2.956312 3.632634 2.119317 0.980118 0.000000 0.976226 3.649496 2.672661 1.855581 2.547484 5.169007 6.063453 2.215614 5.220990 3.214808 3.822279 3.632104 3.988257 5.529900 5.256703 5.272317 3.544728 2.798137 3.866439 4.661328 4.176076 5.392632 4.668113 5.611745 4.690505 4.325118 3.844731 5.151629 5.005523 4.903107 4.721159 3.280751 3.131738 3.716739 4.844589 5.642563 4.254886 3.326238 2.360463 0.000000 3.200262 5.159718 4.092474 4.700042 5.552072 4.503974 5.404226 5.012721 4.402063 4.686432 4.502456 4.629225 4.140073 4.747833 4.153772 5.142845 3.703221 3.843683 4.182895 5.818507 5.365481 6.755398 5.063165 5.896824 4.483190 1.862942 2.359139 2.475334 3.689891 3.687452 2.878435 5.575490 5.323909 5.378849 3.362345 3.836423 2.378382 0.974308 1.552680 3.605336 0.000000 0.981588 2.210822 2.262387 2.992743 3.786548 3.772397 4.648144 2.849096 3.770237 1.811283 2.373800 3.006157 3.303517 4.114066 4.001765 3.825520 4.142730 3.646747 4.198816 3.344608 3.049739 4.169701 4.418330 5.351740 4.218684 4.336789 4.101676 5.271589 4.273096 3.905616 4.181452 3.093094 2.515621 3.465264 4.052873 4.969254 3.638684 3.178169 2.302428 1.555360 3.499194 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:.2998,.9891,1.5439;1.4064,1.8745,-1.1929;2.1404,1.1865,1.8875;-2.2714,2.023,1.8277;-2.6353,2.741,2.3538;.7956,-.8328,-2.6024;.8957,-.9052,-3.5568;-2.2786,2.3172,.8733;1.705,-.977,-2.2104;.4853,1.5491,-1.1806;.489,.7614,-1.7615;3.0918,1.1044,1.6854;3.2554,.1435,1.6595;3.1896,-.9084,-1.5166;3.2345,-1.3017,-.6224;3.3908,.0363,-1.3893;-3.452,-.4914,1.2305;-3.0942,.3222,1.6307;-3.6566,-.2433,.31;3.2434,1.862,-.8384;3.2698,1.6783,.1438;3.8827,2.5576,-1.0177;-3.4421,.1046,-1.5364;-4.1435,.0085,-2.1873;-2.7769,-.6193,-1.715;-1.8633,-2.6022,.9285;-2.4651,-1.8365,1.1415;-2.3021,-3.3942,1.2534;-1.6726,-1.8401,-1.7687;-.7594,-1.5926,-2.0075;-1.6366,-2.2642,-.891;-2.1439,2.4749,-.7747;-1.2157,2.337,-1.0392;-2.6353,1.7307,-1.1725;3.128,-1.7022,1.1581;3.6579,-2.3772,1.592;2.1782,-1.856,1.428;.6217,-1.7211,1.9188;.4138,-.765,1.8615;-.5235,1.4014,1.8682;-.1732,-2.1758,1.5861;.2988,1.1405,.5741; 0.4001207 0.2435324 0.2374611 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= 2.29D-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= 490 489 489 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69618750318 -1070.69618750 1 1.067239893824e+03 -5.109816713990e+03 1.683426027948e+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 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. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. 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= 6.19D+01 1.42D+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= 2.38D+00 1.38D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.12D-02 1.61D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.79D-05 1.02D-03. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.50D-08 2.87D-05. 79 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 5.64D-11 4.92D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 3.56D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 714 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.279 -1.046 122.469 -0.334 -0.567 120.823 149.063 -0.748 146.501 -0.220 -0.659 145.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13216S Tue Nov 5 01:39:47 2024 -19.14107 -19.13990 -19.13787 -19.13736 -19.13714 -19.13558 -19.13013 -19.12370 -19.11901 -19.11830 -19.11779 -19.11619 -19.11601 -19.10796 -1.03877 -1.03357 -1.03098 -1.02877 -1.02645 -1.02458 -1.01888 -1.01226 -1.00564 -1.00452 -1.00260 -0.99994 -0.99638 -0.99090 -0.55926 -0.55703 -0.55582 -0.55393 -0.55333 -0.55070 -0.54262 -0.53781 -0.53375 -0.53197 -0.52956 -0.52695 -0.52486 -0.52114 -0.45793 -0.45050 -0.43405 -0.43147 -0.42544 -0.42004 -0.40711 -0.40482 -0.39669 -0.39227 -0.38167 -0.37886 -0.37279 -0.35760 -0.33930 -0.33847 -0.33611 -0.33515 -0.33447 -0.33161 -0.33084 -0.32453 -0.31957 -0.31868 -0.31677 -0.31578 -0.31517 -0.30901 -0.01065 0.01245 0.02385 0.02478 0.03585 0.03739 0.06447 0.07528 0.08258 0.08883 0.09219 0.09724 0.10009 0.10463 0.11346 0.11404 0.12570 0.12911 0.13590 0.14147 0.14384 0.14829 0.15392 0.16109 0.16660 0.16732 0.17346 0.17823 0.17975 0.18311 0.18880 0.19441 0.19914 0.20147 0.21086 0.21661 0.22092 0.22165 0.22373 0.22655 0.22974 0.23222 0.23520 0.24125 0.24752 0.24874 0.25323 0.25542 0.26096 0.26381 0.26519 0.26941 0.27122 0.27243 0.27404 0.28002 0.28446 0.28653 0.28895 0.29176 0.29837 0.29968 0.30353 0.30589 0.31368 0.31795 0.33237 0.33883 0.34155 0.35485 0.36373 0.38570 0.40859 0.42480 0.42948 0.43499 0.44465 0.44924 0.45953 0.45957 0.46510 0.47299 0.48985 0.51959 0.52707 0.53051 0.53746 0.54860 0.55010 0.55671 0.56377 0.56665 0.57410 0.57927 0.58046 0.59132 0.59408 0.60429 0.61135 0.61269 0.61965 0.63440 0.63935 0.64202 0.65802 0.66233 0.67197 0.67469 0.67940 0.68772 0.70914 0.71210 0.92877 0.93400 0.94083 0.94858 0.95817 0.96114 0.97019 0.97380 0.98328 0.98566 0.99840 1.00852 1.01167 1.01531 1.02216 1.02917 1.03374 1.03674 1.04494 1.04997 1.05719 1.05883 1.06467 1.06719 1.06822 1.07195 1.07854 1.08446 1.09294 1.09563 1.10313 1.10982 1.11289 1.11643 1.12595 1.13668 1.13896 1.14263 1.15086 1.16053 1.16880 1.19459 1.22894 1.24071 1.24737 1.26387 1.27682 1.28142 1.28595 1.29585 1.29890 1.30967 1.31952 1.32393 1.33647 1.34701 1.34975 1.35689 1.36342 1.37205 1.38049 1.38386 1.39255 1.40263 1.41271 1.41774 1.42489 1.43572 1.44743 1.45433 1.46040 1.47298 1.48435 1.48723 1.49668 1.50416 1.50816 1.51220 1.53217 1.54016 1.55223 1.55635 1.56775 1.57715 1.58688 1.59857 1.61004 1.61981 1.62281 1.62884 1.63567 1.65595 1.66630 1.68052 1.69707 1.71135 1.71777 1.72403 1.74546 1.74898 1.75317 1.77101 1.77439 1.78618 1.80068 1.81701 1.82251 1.83060 1.83806 1.85098 1.87050 1.87870 2.01817 2.02542 2.03132 2.03671 2.03767 2.04300 2.17554 2.18944 2.20406 2.21987 2.23146 2.23715 2.26268 2.28163 2.29239 2.29865 2.31068 2.31848 2.32982 2.33707 2.34204 2.35783 2.37338 2.38421 2.40586 2.41444 2.41837 2.44061 2.50378 2.51449 2.51541 2.51970 2.52821 2.53781 2.60539 2.62347 2.63182 2.64918 2.66785 2.67815 2.68563 2.69289 2.71103 2.72321 2.73017 2.73218 2.75487 2.76271 2.78169 2.79323 2.81894 2.84419 2.84900 2.86949 2.87463 2.88911 3.05662 3.05950 3.06904 3.07704 3.08172 3.08573 3.09333 3.11118 3.11258 3.11956 3.12637 3.13238 3.13518 3.13828 3.14224 3.14393 3.14459 3.14816 3.15409 3.17250 3.17639 3.18906 3.19613 3.20387 3.21472 3.22976 3.23122 3.23904 3.29512 3.29822 3.30270 3.30521 3.31539 3.31889 3.33155 3.33361 3.34513 3.34968 3.35601 3.36167 3.36776 3.39328 3.65696 3.66839 3.68154 3.68702 3.69853 3.71557 3.74088 3.74998 3.75280 3.75602 3.75904 3.77039 3.77248 3.78330 3.89007 3.90224 3.90245 3.90842 3.91285 3.91851 3.92273 3.93196 3.94085 3.94265 3.94765 3.95353 3.97150 3.99360 4.99527 4.99833 5.00678 5.01026 5.01456 5.01969 5.02399 5.03266 5.03518 5.03855 5.04854 5.05767 5.09302 5.11124 5.36989 5.38592 5.39549 5.39910 5.40658 5.42133 5.43631 5.45565 5.46649 5.47038 5.49138 5.50730 5.51241 5.56056 5.65427 5.65566 5.65780 5.66247 5.67016 5.67307 5.67581 5.68255 5.69092 5.72322 5.73179 5.73895 5.75876 5.78634 49.87646 49.89713 49.89947 49.90546 49.91210 49.91483 49.92247 49.92783 49.93708 49.94361 49.94982 49.95240 49.96005 49.96676 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 -0.806181 0.387841 0.336786 -0.769561 0.311461 -0.776721 0.290216 0.407086 0.432897 -0.766555 0.380189 -0.625058 0.331510 -0.667310 0.393215 0.328408 -0.659621 0.364806 0.342356 -0.773737 0.414280 0.314420 -0.766257 0.302877 0.416777 -0.753966 0.413401 0.292139 -0.712526 0.394000 0.368857 -0.649902 0.352287 0.352208 -0.768710 0.306705 0.412783 -0.718481 0.360482 0.408635 0.398783 0.399182 -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 0.001635 -0.051014 -0.053608 0.001474 0.043238 0.054314 0.047541 -0.045037 -0.046603 -0.048426 0.050332 0.054594 -0.049222 0.040783 -0.00000 -5.67772189e-02 -7.78085180e-02 -5.31777283e-01 1.32279150e+02 -1.04550501e+00 1.22469011e+02 -3.33835170e-01 -5.66909210e-01 1.20822659e+02 -0.0009 -0.0003 0.0001 2.1051 3.7796 3.9933 42.8367 48.9298 52.4743 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 42.8367 48.9297 52.4742 57.2020 59.6650 66.0994 71.9775 73.1513 80.6559 83.4541 88.4560 100.9086 107.1327 116.3266 144.4903 156.0131 165.8228 174.3032 176.8798 182.6776 186.9752 188.5809 195.6355 214.8271 220.1548 224.8353 231.6006 237.4784 288.3380 298.2486 300.6177 305.6783 308.2280 314.7181 316.2401 322.7056 328.1538 334.0567 345.4629 347.1210 349.2734 354.4219 467.6211 475.6818 479.5545 495.7496 498.1081 506.6395 552.2160 555.2599 577.1284 591.5027 604.1545 619.8147 634.8225 649.2199 657.4422 671.0314 676.5264 692.6573 697.6854 717.5978 725.4698 742.9910 760.8920 771.0973 798.2178 815.4892 827.0915 849.8144 906.2625 946.8781 999.5269 1013.3242 1059.0951 1067.5719 1101.2629 1117.3593 1639.3970 1642.0259 1648.0744 1652.7161 1658.0694 1669.5237 1684.9716 1694.3051 1696.8923 1706.6567 1711.7041 1724.0610 1729.9973 1749.2106 3104.0224 3136.6313 3140.6451 3155.7904 3163.7438 3209.2987 3453.6102 3519.5249 3545.1928 3563.4236 3581.4925 3585.8653 3587.5714 3591.2823 3610.6631 3617.8599 3627.0743 3645.5335 3653.6333 3659.6942 3663.1421 3665.2276 3872.3057 3876.6088 3880.3350 3880.8041 3881.2005 3881.6054 6.0670 5.8494 6.1499 6.3418 6.5343 6.1927 6.2668 6.3360 6.4408 6.5634 6.2845 6.6996 7.2825 7.9323 5.8232 5.6855 6.1104 5.2975 5.3352 5.5434 5.2330 5.2593 5.1830 5.4733 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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 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/gas/CONF8/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF8 gas 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 1288.4987236620 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) -0.0441189465 0.000000 3.082013 0.000000 1.882786 3.240466 0.000000 2.785786 4.761515 4.490841 0.000000 3.512769 5.446532 5.043903 0.961634 0.000000 4.556041 3.112823 5.103448 6.098185 7.007650 0.000000 5.473639 3.684548 5.963549 6.899089 7.790885 0.962292 0.000000 2.976875 4.247825 4.672772 0.998747 1.580794 5.608338 6.331309 0.000000 4.464912 3.042362 4.654331 6.412357 7.313954 1.000789 1.572496 6.019147 0.000000 2.787691 0.976988 3.504843 4.107773 4.863200 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0.4001207 0.2435324 0.2374611 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= 2.29D-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= 490 489 489 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69618750313 -1070.69618750 1 1.067239892161e+03 -5.109816711344e+03 1.683426026964e+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. PT116.400S Tue Nov 5 01:40:02 2024 -19.14107 -19.13990 -19.13787 -19.13736 -19.13714 -19.13558 -19.13013 -19.12370 -19.11901 -19.11830 -19.11779 -19.11619 -19.11601 -19.10796 -1.03877 -1.03357 -1.03098 -1.02877 -1.02645 -1.02458 -1.01888 -1.01226 -1.00564 -1.00452 -1.00260 -0.99994 -0.99638 -0.99090 -0.55926 -0.55703 -0.55582 -0.55393 -0.55333 -0.55070 -0.54262 -0.53781 -0.53375 -0.53197 -0.52956 -0.52695 -0.52486 -0.52114 -0.45793 -0.45050 -0.43405 -0.43147 -0.42544 -0.42004 -0.40711 -0.40482 -0.39669 -0.39227 -0.38167 -0.37886 -0.37279 -0.35760 -0.33930 -0.33847 -0.33611 -0.33515 -0.33447 -0.33161 -0.33084 -0.32453 -0.31957 -0.31868 -0.31677 -0.31578 -0.31517 -0.30901 -0.01065 0.01245 0.02385 0.02478 0.03585 0.03739 0.06447 0.07528 0.08258 0.08883 0.09219 0.09724 0.10009 0.10463 0.11346 0.11404 0.12570 0.12911 0.13590 0.14147 0.14384 0.14829 0.15392 0.16109 0.16660 0.16732 0.17346 0.17823 0.17975 0.18311 0.18880 0.19441 0.19914 0.20147 0.21086 0.21661 0.22092 0.22165 0.22373 0.22654 0.22974 0.23222 0.23520 0.24125 0.24752 0.24874 0.25323 0.25542 0.26096 0.26381 0.26519 0.26941 0.27122 0.27243 0.27404 0.28002 0.28446 0.28653 0.28895 0.29176 0.29837 0.29968 0.30353 0.30589 0.31368 0.31795 0.33237 0.33883 0.34155 0.35485 0.36373 0.38570 0.40859 0.42480 0.42948 0.43499 0.44465 0.44924 0.45953 0.45957 0.46510 0.47299 0.48985 0.51959 0.52707 0.53051 0.53746 0.54860 0.55010 0.55671 0.56377 0.56665 0.57410 0.57927 0.58046 0.59132 0.59408 0.60429 0.61135 0.61269 0.61965 0.63440 0.63935 0.64202 0.65802 0.66233 0.67197 0.67469 0.67940 0.68772 0.70914 0.71210 0.92877 0.93400 0.94083 0.94858 0.95817 0.96114 0.97019 0.97380 0.98328 0.98566 0.99840 1.00852 1.01167 1.01531 1.02216 1.02917 1.03374 1.03674 1.04494 1.04997 1.05719 1.05883 1.06467 1.06719 1.06822 1.07195 1.07854 1.08446 1.09294 1.09563 1.10313 1.10982 1.11289 1.11643 1.12595 1.13668 1.13896 1.14263 1.15086 1.16053 1.16880 1.19459 1.22894 1.24071 1.24737 1.26387 1.27682 1.28142 1.28595 1.29585 1.29890 1.30967 1.31952 1.32393 1.33647 1.34701 1.34975 1.35689 1.36342 1.37205 1.38049 1.38386 1.39255 1.40263 1.41271 1.41774 1.42489 1.43572 1.44743 1.45433 1.46040 1.47298 1.48435 1.48723 1.49668 1.50416 1.50816 1.51220 1.53217 1.54016 1.55223 1.55635 1.56775 1.57715 1.58688 1.59857 1.61004 1.61981 1.62281 1.62884 1.63567 1.65595 1.66630 1.68052 1.69707 1.71135 1.71777 1.72403 1.74546 1.74898 1.75317 1.77101 1.77439 1.78618 1.80068 1.81701 1.82251 1.83060 1.83806 1.85098 1.87050 1.87870 2.01817 2.02542 2.03132 2.03671 2.03767 2.04300 2.17554 2.18944 2.20406 2.21987 2.23146 2.23715 2.26268 2.28163 2.29239 2.29865 2.31068 2.31848 2.32982 2.33707 2.34204 2.35783 2.37338 2.38421 2.40586 2.41444 2.41837 2.44061 2.50378 2.51449 2.51541 2.51970 2.52821 2.53781 2.60539 2.62347 2.63182 2.64918 2.66785 2.67815 2.68563 2.69289 2.71103 2.72321 2.73017 2.73218 2.75487 2.76271 2.78169 2.79323 2.81894 2.84419 2.84900 2.86949 2.87463 2.88911 3.05662 3.05950 3.06904 3.07704 3.08172 3.08573 3.09333 3.11118 3.11258 3.11956 3.12637 3.13238 3.13518 3.13828 3.14224 3.14393 3.14459 3.14816 3.15409 3.17250 3.17639 3.18906 3.19613 3.20387 3.21472 3.22976 3.23122 3.23904 3.29512 3.29822 3.30270 3.30521 3.31539 3.31889 3.33155 3.33361 3.34513 3.34968 3.35601 3.36167 3.36776 3.39328 3.65696 3.66839 3.68154 3.68702 3.69853 3.71557 3.74088 3.74998 3.75280 3.75602 3.75904 3.77039 3.77248 3.78330 3.89007 3.90224 3.90245 3.90842 3.91285 3.91851 3.92273 3.93196 3.94085 3.94265 3.94765 3.95353 3.97150 3.99360 4.99527 4.99833 5.00678 5.01026 5.01456 5.01969 5.02399 5.03266 5.03518 5.03855 5.04854 5.05767 5.09302 5.11124 5.36989 5.38592 5.39549 5.39910 5.40658 5.42133 5.43631 5.45565 5.46649 5.47038 5.49138 5.50730 5.51241 5.56056 5.65427 5.65566 5.65780 5.66247 5.67016 5.67307 5.67581 5.68255 5.69092 5.72322 5.73179 5.73895 5.75876 5.78634 49.87646 49.89713 49.89947 49.90546 49.91210 49.91483 49.92247 49.92783 49.93708 49.94361 49.94982 49.95240 49.96005 49.96676 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 -0.806181 0.387841 0.336786 -0.769561 0.311461 -0.776721 0.290216 0.407086 0.432897 -0.766555 0.380189 -0.625058 0.331510 -0.667309 0.393215 0.328408 -0.659621 0.364806 0.342356 -0.773737 0.414280 0.314420 -0.766257 0.302877 0.416777 -0.753966 0.413401 0.292139 -0.712526 0.394001 0.368857 -0.649902 0.352287 0.352208 -0.768710 0.306705 0.412783 -0.718481 0.360482 0.408635 0.398783 0.399182 -0.00000 -0.1443 -0.1978 -1.3516 1.3736 -86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044 0.8434 1.4016 -2.2450 1.8616 -1.4385 -2.1044 0.0341 -25.4979 -48.0474 14.4393 6.0528 -18.0185 -21.4189 8.3875 42.5104 -39.4238 -3194.8828 -1399.6452 -1295.1945 21.1717 185.8845 90.7073 -34.9172 -43.4993 52.0795 -643.9154 -765.6696 -481.0526 -107.9609 -120.4724 -67.3251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6961875 RMSD=2.131e-09 Dipole=-0.0635683,0.1536367,0.5142177 Quadrupole=0.6823059,0.4594592,-1.1417651,-1.1978055,1.3230638,-1.8613021 PG=C01 [X(H28O14)] 0 0.3375519105 -1.1991690073 -1.3776906192 0 1.4434282665 -1.640615575 1.4650135684 0 2.1858171672 -1.3932780704 -1.6795536297 0 -2.2021376739 -2.3353256942 -1.518147627 0 -2.5417332258 -3.1328925392 -1.9344433854 0 0.7471503148 1.2265473036 2.457103166 0 0.836857427 1.4414909229 3.3907826768 0 -2.2098052736 -2.4858717095 -0.5308421208 0 1.6558021147 1.3369310238 2.0524481851 0 0.5140047664 -1.3464786658 1.4005079751 0 0.4912531985 -0.4821120064 1.8589545797 0 3.1328096165 -1.2557017339 -1.4873017616 0 3.2701487544 -0.2972913023 -1.6024891094 0 3.1478269525 1.2085282126 1.383444898 0 3.189953969 1.4670627514 0.4412010666 0 3.375599919 0.2614282885 1.3977922828 0 -3.4554926047 0.2054373485 -1.3037984288 0 -3.0723335047 -0.6478098195 -1.5780130934 0 -3.6614777108 0.0899855923 -0.35781319 0 3.2825350991 -1.6288594468 1.1213194721 0 3.3125792529 -1.5911326921 0.1229756467 0 3.9387807627 -2.2723191409 1.4042795808 0 -3.453966638 0.0238512659 1.5207502523 0 -4.1635215841 0.195035516 2.1469315286 0 -2.8102814999 0.7845850866 1.593798285 0 -1.9272199377 2.3814279279 -1.3087597155 0 -2.5062108267 1.5761653285 -1.4094147009 0 -2.3843592915 3.1043912504 -1.7489860229 0 -1.7398931065 2.0304970766 1.472185268 0 -0.8225042975 1.8464828037 1.7492021299 0 -1.707605827 2.321573374 0.5417709468 0 -2.0855225728 -2.3954217744 1.122984269 0 -1.1637454443 -2.1940397317 1.368710236 0 -2.6003037538 -1.6147863753 1.4043971257 0 3.0883972662 1.5978438731 -1.3793275421 0 3.6036958976 2.2162123751 -1.9054821419 0 2.1372895461 1.683526389 -1.6734432692 0 0.5893289415 1.4341950942 -2.1464287663 0 0.4069146379 0.4914929267 -1.9497826884 0 -0.471396715 -1.6776923473 -1.6415752668 0 -0.2204824682 1.9104354962 -1.8882121496 0 0.3321149557 -1.2060880341 -0.396142211 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 geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3376,-1.1992,-1.3777;1.4434,-1.6406,1.465;2.1858,-1.3933,-1.6796;-2.2021,-2.3353,-1.5181;-2.5417,-3.1329,-1.9344;.7471,1.2265,2.4571;.8369,1.4415,3.3908;-2.2098,-2.4859,-.5308;1.6558,1.3369,2.0524;.514,-1.3465,1.4005;.4913,-.4821,1.859;3.1328,-1.2557,-1.4873;3.2701,-.2973,-1.6025;3.1478,1.2085,1.3834;3.19,1.4671,.4412;3.3756,.2614,1.3978;-3.4555,.2054,-1.3038;-3.0723,-.6478,-1.578;-3.6615,.09,-.3578;3.2825,-1.6289,1.1213;3.3126,-1.5911,.123;3.9388,-2.2723,1.4043;-3.454,.0239,1.5208;-4.1635,.195,2.1469;-2.8103,.7846,1.5938;-1.9272,2.3814,-1.3088;-2.5062,1.5762,-1.4094;-2.3844,3.1044,-1.749;-1.7399,2.0305,1.4722;-.8225,1.8465,1.7492;-1.7076,2.3216,.5418;-2.0855,-2.3954,1.123;-1.1637,-2.194,1.3687;-2.6003,-1.6148,1.4044;3.0884,1.5978,-1.3793;3.6037,2.2162,-1.9055;2.1373,1.6835,-1.6734;.5893,1.4342,-2.1464;.4069,.4915,-1.9498;-.4714,-1.6777,-1.6416;-.2205,1.9104,-1.8882;.3321,-1.2061,-.3961; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF8/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF8 gas 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 1288.4987236620 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) -0.0441189465 0.000000 3.082013 0.000000 1.882786 3.240466 0.000000 2.785786 4.761515 4.490841 0.000000 3.512769 5.446532 5.043903 0.961634 0.000000 4.556041 3.112823 5.103448 6.098185 7.007650 0.000000 5.473639 3.684548 5.963549 6.899089 7.790885 0.962292 0.000000 2.976875 4.247825 4.672772 0.998747 1.580794 5.608338 6.331309 0.000000 4.464912 3.042362 4.654331 6.412357 7.313954 1.000789 1.572496 6.019147 0.000000 2.787691 0.976988 3.504843 4.107773 4.863200 2.791274 3.440669 3.528097 2.988213 0.000000 3.318685 1.550470 4.027755 4.700380 5.533129 1.828328 2.483181 4.125760 2.168532 0.978683 0.000000 2.797977 3.423205 0.976055 5.443179 5.993681 5.235576 6.028429 5.565219 4.629592 3.899465 4.332862 0.000000 3.076368 3.814577 1.543665 5.840087 6.475245 5.016761 5.820398 5.997350 4.316870 4.208933 4.442748 0.975029 0.000000 4.617198 3.321031 4.132411 7.042745 7.888435 2.629889 3.069895 6.783606 1.640180 3.669519 3.184613 3.783364 3.346380 0.000000 4.307361 3.708936 3.699654 6.882722 7.723698 3.176318 3.773294 6.762245 2.228603 3.999624 3.618327 3.337040 2.701119 0.977977 0.000000 4.366507 2.712117 3.691029 6.808597 7.592104 2.993717 3.436535 6.516444 2.131428 3.282392 3.014130 3.268700 3.053682 0.974210 1.550189 0.000000 4.045438 5.922302 5.875496 2.841183 3.518113 5.731427 6.480061 3.064693 6.218521 5.047636 5.104168 6.750876 6.751015 7.199396 6.985605 7.346125 0.000000 3.459978 5.535140 5.311702 1.899614 2.565973 5.863773 6.658520 2.284512 6.282890 4.713974 4.953721 6.235508 6.352208 7.134888 6.911306 7.159468 0.974698 0.000000 4.323691 5.690144 6.175591 3.059115 3.758528 5.352712 6.009456 2.961812 5.969732 4.752870 4.741996 7.017760 7.053130 7.116864 7.033980 7.254792 0.975011 1.542829 0.000000 3.886208 1.870983 3.017147 6.127603 6.746992 4.045472 4.534187 5.799130 3.508443 2.796863 3.106508 2.639426 3.031891 2.852652 3.171099 1.912665 7.392351 6.973751 7.304901 0.000000 3.355059 2.301573 2.134912 5.801656 6.393979 4.468657 5.099467 5.632474 3.878316 3.086092 3.493341 1.654637 2.157094 3.074740 3.077152 2.249691 7.146338 6.674603 7.189909 0.999508 0.000000 4.675453 2.574786 3.654534 6.801134 7.340621 4.851496 5.230727 6.449450 4.319583 3.547716 3.911140 3.169281 3.659025 3.569641 3.933350 2.595591 8.255195 7.790303 8.151649 0.961647 1.580469 0.000000 4.926698 5.172817 6.637572 4.045700 4.768182 4.469074 4.890592 3.472129 5.302511 4.199650 3.991884 7.353316 7.421016 6.708650 6.884037 6.834804 2.830380 3.193604 1.891147 6.947766 7.095639 7.742007 0.000000 5.884423 5.939067 7.581479 4.866473 5.510256 5.027417 5.301378 4.263185 5.931052 4.981231 4.712578 8.279417 8.340264 7.420640 7.655140 7.576541 3.522634 3.971938 2.556722 7.734483 7.948514 8.502157 0.961704 0.000000 4.761710 4.898186 6.357588 4.448358 5.278943 3.687268 4.118531 3.945954 4.523422 3.953438 3.546119 6.998305 6.954016 5.976875 6.147933 6.211058 3.024529 3.490102 2.239596 6.570416 6.730288 7.411506 0.999191 1.576320 0.000000 4.237289 5.935648 5.594906 4.729396 5.583622 4.761064 5.532568 4.937167 5.022623 5.215074 4.907473 6.234139 5.854439 5.863426 5.484879 6.319788 2.659056 3.249625 3.026988 7.009225 6.729532 7.964164 3.986885 4.660811 3.428491 0.000000 3.973723 5.848903 5.559289 3.924799 4.738369 5.065230 5.851165 4.166520 5.418863 5.055612 4.889124 6.310633 6.075644 6.316911 5.990240 6.648657 1.670684 2.301084 2.156209 7.084235 6.799876 8.016584 3.448737 4.159543 3.120632 0.996900 0.000000 5.105614 6.891795 6.412516 5.447661 6.242025 5.569905 6.289570 5.724105 5.822175 6.174955 5.843748 7.036906 6.600482 6.634117 6.208924 7.152746 3.122411 3.818580 3.557110 7.921869 7.616252 8.878862 4.617896 5.177639 4.091102 0.962004 1.570233 0.000000 4.782083 4.859080 6.088259 5.311889 6.237681 2.793167 3.266127 4.962915 3.514041 4.060684 3.382426 6.580342 6.322400 4.957148 5.067917 5.413262 3.739012 4.272287 3.287395 6.224049 6.361136 7.125039 2.639514 3.114190 1.647063 2.809252 3.016170 3.456086 0.000000 4.516546 4.168341 5.594856 5.483291 6.427999 1.830098 2.369026 5.088467 2.548255 3.478915 2.675885 5.978546 5.707838 4.037858 4.237292 4.501107 4.352754 4.727958 3.947729 5.415126 5.617894 6.305025 3.209170 3.748048 2.258990 3.295101 3.589540 4.032251 0.975808 0.000000 4.501403 5.145905 5.821782 5.116105 6.048025 3.300516 3.919912 4.951185 3.816304 4.373510 3.798764 6.351666 6.019497 5.051981 4.972564 5.551212 3.307456 3.895280 3.099492 6.390876 6.378630 7.330038 3.047573 3.623565 2.164483 1.864478 2.236186 2.513636 0.975417 1.570671 0.000000 3.681805 3.624943 5.206040 2.644388 3.178027 4.787752 5.329645 1.660954 5.365806 2.816885 3.292747 5.945044 6.365027 6.359579 6.573756 6.079328 3.811897 3.365016 3.294487 5.422515 5.548549 6.032123 2.807800 3.475200 3.295358 5.362530 4.729009 6.211720 4.453107 4.470024 4.767670 0.000000 3.284262 2.667003 4.599207 3.071184 3.700151 4.066514 4.616088 2.188083 4.570022 1.879951 2.431061 5.243822 5.664371 5.492481 5.763562 5.160991 4.260504 3.836237 3.799516 4.488880 4.685385 5.103251 3.191750 3.913051 3.410858 5.355991 4.871821 6.267639 4.264899 4.072719 4.622810 0.974992 0.000000 4.067400 4.044269 5.697962 3.036277 3.668233 4.515176 5.010053 2.157876 5.219870 3.125847 3.323748 6.431132 6.726022 6.404104 6.629678 6.263517 3.373260 3.170588 2.671652 5.889662 6.050189 6.572060 1.851327 2.504089 2.415977 4.876883 4.255416 5.679885 3.746064 3.906385 4.127464 0.976517 1.549357 0.000000 3.923064 4.613439 3.138725 6.593850 7.374713 4.509712 5.277104 6.742967 3.727934 4.798335 4.643043 2.855933 1.916865 2.790701 1.828043 3.095301 6.690814 6.560262 6.991276 4.086874 3.532243 4.842498 7.327375 8.184907 6.655470 5.076948 5.594731 5.688356 5.624118 5.014446 5.216900 6.998370 6.325410 7.101509 0.000000 4.755112 5.558967 3.884565 7.387437 8.147396 5.307677 6.025447 7.602370 4.498071 5.759213 5.580254 3.528569 2.553578 3.469911 2.497865 3.845105 7.364603 7.271810 7.726504 4.904003 4.323802 5.586924 8.145926 8.990933 7.445376 5.565465 6.163335 6.055589 6.324324 5.751927 5.848938 7.925023 7.273181 8.007588 0.961640 0.000000 3.411225 4.623989 3.077193 5.916580 6.720064 4.382092 5.234127 6.130795 3.772827 4.611416 4.458392 3.108821 2.282990 3.254439 2.372062 3.603923 5.796602 5.708275 6.155969 4.482654 3.915587 5.326017 6.649777 7.517386 5.996784 4.140084 4.652240 4.740240 5.004789 4.527851 4.483023 6.503074 5.931867 6.541923 0.999225 1.577322 0.000000 2.754806 4.819384 3.280450 4.732474 5.541370 4.610914 5.542746 5.080570 4.333289 4.507614 4.441278 3.760224 3.237393 4.365415 3.668809 4.658346 4.310505 4.250366 4.803686 5.226265 4.660354 6.128997 5.637864 6.523653 5.095944 2.816373 3.185233 3.433706 4.344562 4.164036 3.645513 5.701742 5.347295 5.663780 2.619269 3.123462 1.637701 0.000000 1.786180 4.157052 2.605740 3.870965 4.672358 4.480704 5.441414 4.210144 4.276954 3.822833 3.932111 3.270639 2.990134 4.374602 3.796557 4.480210 3.926489 3.679863 4.387185 4.711343 4.132377 5.600220 5.212455 6.144904 4.795125 3.070985 3.155125 3.828677 4.322867 4.126737 3.745428 4.897797 4.548786 4.972957 2.956312 3.632634 2.119317 0.980118 0.000000 0.976226 3.649496 2.672661 1.855581 2.547484 5.169007 6.063453 2.215614 5.220990 3.214808 3.822279 3.632104 3.988257 5.529900 5.256703 5.272317 3.544728 2.798137 3.866439 4.661328 4.176076 5.392632 4.668113 5.611745 4.690505 4.325118 3.844731 5.151629 5.005523 4.903107 4.721159 3.280751 3.131738 3.716739 4.844589 5.642563 4.254886 3.326238 2.360463 0.000000 3.200262 5.159718 4.092474 4.700042 5.552072 4.503974 5.404226 5.012721 4.402063 4.686432 4.502456 4.629225 4.140073 4.747833 4.153772 5.142845 3.703221 3.843683 4.182895 5.818507 5.365481 6.755398 5.063165 5.896824 4.483190 1.862942 2.359139 2.475334 3.689891 3.687452 2.878435 5.575490 5.323909 5.378849 3.362345 3.836423 2.378382 0.974308 1.552680 3.605336 0.000000 0.981588 2.210822 2.262387 2.992743 3.786548 3.772397 4.648144 2.849096 3.770237 1.811283 2.373800 3.006157 3.303517 4.114066 4.001765 3.825520 4.142730 3.646747 4.198816 3.344608 3.049739 4.169701 4.418330 5.351740 4.218684 4.336789 4.101676 5.271589 4.273096 3.905616 4.181452 3.093094 2.515621 3.465264 4.052873 4.969254 3.638684 3.178169 2.302428 1.555360 3.499194 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:.2998,.9891,1.5439;1.4064,1.8745,-1.1929;2.1404,1.1865,1.8875;-2.2714,2.023,1.8277;-2.6353,2.741,2.3538;.7956,-.8328,-2.6024;.8957,-.9052,-3.5568;-2.2786,2.3172,.8733;1.705,-.977,-2.2104;.4853,1.5491,-1.1806;.489,.7614,-1.7615;3.0918,1.1044,1.6854;3.2554,.1435,1.6595;3.1896,-.9084,-1.5166;3.2345,-1.3017,-.6224;3.3908,.0363,-1.3893;-3.452,-.4914,1.2305;-3.0942,.3222,1.6307;-3.6566,-.2433,.31;3.2434,1.862,-.8384;3.2698,1.6783,.1438;3.8827,2.5576,-1.0177;-3.4421,.1046,-1.5364;-4.1435,.0085,-2.1873;-2.7769,-.6193,-1.715;-1.8633,-2.6022,.9285;-2.4651,-1.8365,1.1415;-2.3021,-3.3942,1.2534;-1.6726,-1.8401,-1.7687;-.7594,-1.5926,-2.0075;-1.6366,-2.2642,-.891;-2.1439,2.4749,-.7747;-1.2157,2.337,-1.0392;-2.6353,1.7307,-1.1725;3.128,-1.7022,1.1581;3.6579,-2.3772,1.592;2.1782,-1.856,1.428;.6217,-1.7211,1.9188;.4138,-.765,1.8615;-.5235,1.4014,1.8682;-.1732,-2.1758,1.5861;.2988,1.1405,.5741; 0.4001207 0.2435324 0.2374611 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= 2.29D-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= 490 489 489 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69618750313 -1070.69618750 1 1.067239892161e+03 -5.109816711344e+03 1.683426026964e+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. PT10012.500S Tue Nov 5 02:03:57 2024 -19.14107 -19.13990 -19.13787 -19.13736 -19.13714 -19.13558 -19.13013 -19.12370 -19.11901 -19.11830 -19.11779 -19.11619 -19.11601 -19.10796 -1.03877 -1.03357 -1.03098 -1.02877 -1.02645 -1.02458 -1.01888 -1.01226 -1.00564 -1.00452 -1.00260 -0.99994 -0.99638 -0.99090 -0.55926 -0.55703 -0.55582 -0.55393 -0.55333 -0.55070 -0.54262 -0.53781 -0.53375 -0.53197 -0.52956 -0.52695 -0.52486 -0.52114 -0.45793 -0.45050 -0.43405 -0.43147 -0.42544 -0.42004 -0.40711 -0.40482 -0.39669 -0.39227 -0.38167 -0.37886 -0.37279 -0.35760 -0.33930 -0.33847 -0.33611 -0.33515 -0.33447 -0.33161 -0.33084 -0.32453 -0.31957 -0.31868 -0.31677 -0.31578 -0.31517 -0.30901 -0.01065 0.01245 0.02385 0.02478 0.03585 0.03739 0.06447 0.07528 0.08258 0.08883 0.09219 0.09724 0.10009 0.10463 0.11346 0.11404 0.12570 0.12911 0.13590 0.14147 0.14384 0.14829 0.15392 0.16109 0.16660 0.16732 0.17346 0.17823 0.17975 0.18311 0.18880 0.19441 0.19914 0.20147 0.21086 0.21661 0.22092 0.22165 0.22373 0.22654 0.22974 0.23222 0.23520 0.24125 0.24752 0.24874 0.25323 0.25542 0.26096 0.26381 0.26519 0.26941 0.27122 0.27243 0.27404 0.28002 0.28446 0.28653 0.28895 0.29176 0.29837 0.29968 0.30353 0.30589 0.31368 0.31795 0.33237 0.33883 0.34155 0.35485 0.36373 0.38570 0.40859 0.42480 0.42948 0.43499 0.44465 0.44924 0.45953 0.45957 0.46510 0.47299 0.48985 0.51959 0.52707 0.53051 0.53746 0.54860 0.55010 0.55671 0.56377 0.56665 0.57410 0.57927 0.58046 0.59132 0.59408 0.60429 0.61135 0.61269 0.61965 0.63440 0.63935 0.64202 0.65802 0.66233 0.67197 0.67469 0.67940 0.68772 0.70914 0.71210 0.92877 0.93400 0.94083 0.94858 0.95817 0.96114 0.97019 0.97380 0.98328 0.98566 0.99840 1.00852 1.01167 1.01531 1.02216 1.02917 1.03374 1.03674 1.04494 1.04997 1.05719 1.05883 1.06467 1.06719 1.06822 1.07195 1.07854 1.08446 1.09294 1.09563 1.10313 1.10982 1.11289 1.11643 1.12595 1.13668 1.13896 1.14263 1.15086 1.16053 1.16880 1.19459 1.22894 1.24071 1.24737 1.26387 1.27682 1.28142 1.28595 1.29585 1.29890 1.30967 1.31952 1.32393 1.33647 1.34701 1.34975 1.35689 1.36342 1.37205 1.38049 1.38386 1.39255 1.40263 1.41271 1.41774 1.42489 1.43572 1.44743 1.45433 1.46040 1.47298 1.48435 1.48723 1.49668 1.50416 1.50816 1.51220 1.53217 1.54016 1.55223 1.55635 1.56775 1.57715 1.58688 1.59857 1.61004 1.61981 1.62281 1.62884 1.63567 1.65595 1.66630 1.68052 1.69707 1.71135 1.71777 1.72403 1.74546 1.74898 1.75317 1.77101 1.77439 1.78618 1.80068 1.81701 1.82251 1.83060 1.83806 1.85098 1.87050 1.87870 2.01817 2.02542 2.03132 2.03671 2.03767 2.04300 2.17554 2.18944 2.20406 2.21987 2.23146 2.23715 2.26268 2.28163 2.29239 2.29865 2.31068 2.31848 2.32982 2.33707 2.34204 2.35783 2.37338 2.38421 2.40586 2.41444 2.41837 2.44061 2.50378 2.51449 2.51541 2.51970 2.52821 2.53781 2.60539 2.62347 2.63182 2.64918 2.66785 2.67815 2.68563 2.69289 2.71103 2.72321 2.73017 2.73218 2.75487 2.76271 2.78169 2.79323 2.81894 2.84419 2.84900 2.86949 2.87463 2.88911 3.05662 3.05950 3.06904 3.07704 3.08172 3.08573 3.09333 3.11118 3.11258 3.11956 3.12637 3.13238 3.13518 3.13828 3.14224 3.14393 3.14459 3.14816 3.15409 3.17250 3.17639 3.18906 3.19613 3.20387 3.21472 3.22976 3.23122 3.23904 3.29512 3.29822 3.30270 3.30521 3.31539 3.31889 3.33155 3.33361 3.34513 3.34968 3.35601 3.36167 3.36776 3.39328 3.65696 3.66839 3.68154 3.68702 3.69853 3.71557 3.74088 3.74998 3.75280 3.75602 3.75904 3.77039 3.77248 3.78330 3.89007 3.90224 3.90245 3.90842 3.91285 3.91851 3.92273 3.93196 3.94085 3.94265 3.94765 3.95353 3.97150 3.99360 4.99527 4.99833 5.00678 5.01026 5.01456 5.01969 5.02399 5.03266 5.03518 5.03855 5.04854 5.05767 5.09302 5.11124 5.36989 5.38592 5.39549 5.39910 5.40658 5.42133 5.43631 5.45565 5.46649 5.47038 5.49138 5.50730 5.51241 5.56056 5.65427 5.65566 5.65780 5.66247 5.67016 5.67307 5.67581 5.68255 5.69092 5.72322 5.73179 5.73895 5.75876 5.78634 49.87646 49.89713 49.89947 49.90546 49.91210 49.91483 49.92247 49.92783 49.93708 49.94361 49.94982 49.95240 49.96005 49.96676 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 -0.806181 0.387841 0.336786 -0.769561 0.311461 -0.776721 0.290216 0.407086 0.432897 -0.766555 0.380189 -0.625058 0.331510 -0.667309 0.393215 0.328408 -0.659621 0.364806 0.342356 -0.773737 0.414280 0.314420 -0.766257 0.302877 0.416777 -0.753966 0.413401 0.292139 -0.712526 0.394001 0.368857 -0.649902 0.352287 0.352208 -0.768710 0.306705 0.412783 -0.718481 0.360482 0.408635 0.398783 0.399182 -0.00000 -0.1443 -0.1978 -1.3516 1.3736 -86.7534 -86.1951 -89.8417 1.8616 -1.4385 -2.1044 0.8434 1.4016 -2.2450 1.8616 -1.4385 -2.1044 0.0341 -25.4979 -48.0474 14.4393 6.0528 -18.0185 -21.4189 8.3875 42.5104 -39.4238 -3194.8828 -1399.6452 -1295.1945 21.1717 185.8845 90.7073 -34.9172 -43.4993 52.0795 -643.9154 -765.6696 -481.0526 -107.9609 -120.4724 -67.3251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6961875 RMSD=2.131e-09 Dipole=-0.0635683,0.1536367,0.5142177 Quadrupole=0.6823059,0.4594592,-1.1417651,-1.1978055,1.3230638,-1.8613021 PG=C01 [X(H28O14)] 0 0.3375519105 -1.1991690073 -1.3776906192 0 1.4434282665 -1.640615575 1.4650135684 0 2.1858171672 -1.3932780704 -1.6795536297 0 -2.2021376739 -2.3353256942 -1.518147627 0 -2.5417332258 -3.1328925392 -1.9344433854 0 0.7471503148 1.2265473036 2.457103166 0 0.836857427 1.4414909229 3.3907826768 0 -2.2098052736 -2.4858717095 -0.5308421208 0 1.6558021147 1.3369310238 2.0524481851 0 0.5140047664 -1.3464786658 1.4005079751 0 0.4912531985 -0.4821120064 1.8589545797 0 3.1328096165 -1.2557017339 -1.4873017616 0 3.2701487544 -0.2972913023 -1.6024891094 0 3.1478269525 1.2085282126 1.383444898 0 3.189953969 1.4670627514 0.4412010666 0 3.375599919 0.2614282885 1.3977922828 0 -3.4554926047 0.2054373485 -1.3037984288 0 -3.0723335047 -0.6478098195 -1.5780130934 0 -3.6614777108 0.0899855923 -0.35781319 0 3.2825350991 -1.6288594468 1.1213194721 0 3.3125792529 -1.5911326921 0.1229756467 0 3.9387807627 -2.2723191409 1.4042795808 0 -3.453966638 0.0238512659 1.5207502523 0 -4.1635215841 0.195035516 2.1469315286 0 -2.8102814999 0.7845850866 1.593798285 0 -1.9272199377 2.3814279279 -1.3087597155 0 -2.5062108267 1.5761653285 -1.4094147009 0 -2.3843592915 3.1043912504 -1.7489860229 0 -1.7398931065 2.0304970766 1.472185268 0 -0.8225042975 1.8464828037 1.7492021299 0 -1.707605827 2.321573374 0.5417709468 0 -2.0855225728 -2.3954217744 1.122984269 0 -1.1637454443 -2.1940397317 1.368710236 0 -2.6003037538 -1.6147863753 1.4043971257 0 3.0883972662 1.5978438731 -1.3793275421 0 3.6036958976 2.2162123751 -1.9054821419 0 2.1372895461 1.683526389 -1.6734432692 0 0.5893289415 1.4341950942 -2.1464287663 0 0.4069146379 0.4914929267 -1.9497826884 0 -0.471396715 -1.6776923473 -1.6415752668 0 -0.2204824682 1.9104354962 -1.8882121496 0 0.3321149557 -1.2060880341 -0.396142211 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 geom=checkguess=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:.3376,-1.1992,-1.3777;1.4434,-1.6406,1.465;2.1858,-1.3933,-1.6796;-2.2021,-2.3353,-1.5181;-2.5417,-3.1329,-1.9344;.7471,1.2265,2.4571;.8369,1.4415,3.3908;-2.2098,-2.4859,-.5308;1.6558,1.3369,2.0524;.514,-1.3465,1.4005;.4913,-.4821,1.859;3.1328,-1.2557,-1.4873;3.2701,-.2973,-1.6025;3.1478,1.2085,1.3834;3.19,1.4671,.4412;3.3756,.2614,1.3978;-3.4555,.2054,-1.3038;-3.0723,-.6478,-1.578;-3.6615,.09,-.3578;3.2825,-1.6289,1.1213;3.3126,-1.5911,.123;3.9388,-2.2723,1.4043;-3.454,.0239,1.5208;-4.1635,.195,2.1469;-2.8103,.7846,1.5938;-1.9272,2.3814,-1.3088;-2.5062,1.5762,-1.4094;-2.3844,3.1044,-1.749;-1.7399,2.0305,1.4722;-.8225,1.8465,1.7492;-1.7076,2.3216,.5418;-2.0855,-2.3954,1.123;-1.1637,-2.194,1.3687;-2.6003,-1.6148,1.4044;3.0884,1.5978,-1.3793;3.6037,2.2162,-1.9055;2.1373,1.6835,-1.6734;.5893,1.4342,-2.1464;.4069,.4915,-1.9498;-.4714,-1.6777,-1.6416;-.2205,1.9104,-1.8882;.3321,-1.2061,-.3961; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF8/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF8 gas 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 1288.4987236620 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) -0.0441189465 0.000000 3.082013 0.000000 1.882786 3.240466 0.000000 2.785786 4.761515 4.490841 0.000000 3.512769 5.446532 5.043903 0.961634 0.000000 4.556041 3.112823 5.103448 6.098185 7.007650 0.000000 5.473639 3.684548 5.963549 6.899089 7.790885 0.962292 0.000000 2.976875 4.247825 4.672772 0.998747 1.580794 5.608338 6.331309 0.000000 4.464912 3.042362 4.654331 6.412357 7.313954 1.000789 1.572496 6.019147 0.000000 2.787691 0.976988 3.504843 4.107773 4.863200 2.791274 3.440669 3.528097 2.988213 0.000000 3.318685 1.550470 4.027755 4.700380 5.533129 1.828328 2.483181 4.125760 2.168532 0.978683 0.000000 2.797977 3.423205 0.976055 5.443179 5.993681 5.235576 6.028429 5.565219 4.629592 3.899465 4.332862 0.000000 3.076368 3.814577 1.543665 5.840087 6.475245 5.016761 5.820398 5.997350 4.316870 4.208933 4.442748 0.975029 0.000000 4.617198 3.321031 4.132411 7.042745 7.888435 2.629889 3.069895 6.783606 1.640180 3.669519 3.184613 3.783364 3.346380 0.000000 4.307361 3.708936 3.699654 6.882722 7.723698 3.176318 3.773294 6.762245 2.228603 3.999624 3.618327 3.337040 2.701119 0.977977 0.000000 4.366507 2.712117 3.691029 6.808597 7.592104 2.993717 3.436535 6.516444 2.131428 3.282392 3.014130 3.268700 3.053682 0.974210 1.550189 0.000000 4.045438 5.922302 5.875496 2.841183 3.518113 5.731427 6.480061 3.064693 6.218521 5.047636 5.104168 6.750876 6.751015 7.199396 6.985605 7.346125 0.000000 3.459978 5.535140 5.311702 1.899614 2.565973 5.863773 6.658520 2.284512 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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:.2998,.9891,1.5439;1.4064,1.8745,-1.1929;2.1404,1.1865,1.8875;-2.2714,2.023,1.8277;-2.6353,2.741,2.3538;.7956,-.8328,-2.6024;.8957,-.9052,-3.5568;-2.2786,2.3172,.8733;1.705,-.977,-2.2104;.4853,1.5491,-1.1806;.489,.7614,-1.7615;3.0918,1.1044,1.6854;3.2554,.1435,1.6595;3.1896,-.9084,-1.5166;3.2345,-1.3017,-.6224;3.3908,.0363,-1.3893;-3.452,-.4914,1.2305;-3.0942,.3222,1.6307;-3.6566,-.2433,.31;3.2434,1.862,-.8384;3.2698,1.6783,.1438;3.8827,2.5576,-1.0177;-3.4421,.1046,-1.5364;-4.1435,.0085,-2.1873;-2.7769,-.6193,-1.715;-1.8633,-2.6022,.9285;-2.4651,-1.8365,1.1415;-2.3021,-3.3942,1.2534;-1.6726,-1.8401,-1.7687;-.7594,-1.5926,-2.0075;-1.6366,-2.2642,-.891;-2.1439,2.4749,-.7747;-1.2157,2.337,-1.0392;-2.6353,1.7307,-1.1725;3.128,-1.7022,1.1581;3.6579,-2.3772,1.592;2.1782,-1.856,1.428;.6217,-1.7211,1.9188;.4138,-.765,1.8615;-.5235,1.4014,1.8682;-.1732,-2.1758,1.5861;.2988,1.1405,.5741; 0.4001207 0.2435324 0.2374611 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= 1.22D-04 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= 875 869 869 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70759305592 -1070.73599296795 -0.028399912032 -1070.73614666752 -0.000153699571 -1070.73623789759 -0.000091230070 -1070.73625234325 -0.000014445654 -1070.73625308007 -0.000000736821 -1070.73625314750 -0.000000067438 -1070.73625315821 -0.000000010707 -1070.73625315823 -0.000000000015 -1070.73625315829 -0.000000000065 -1070.73625316 10 1.067125543908e+03 -5.109992618121e+03 1.683676216339e+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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0.96648 0.96816 0.97348 0.98263 0.98660 0.98740 0.99458 1.00069 1.00263 1.00920 1.01287 1.01693 1.02068 1.02473 1.03052 1.03568 1.04249 1.04872 1.05184 1.05796 1.06304 1.06795 1.07316 1.07703 1.07867 1.08291 1.08866 1.09390 1.09866 1.10776 1.10871 1.11498 1.11848 1.12116 1.13055 1.13446 1.14237 1.14629 1.15051 1.15662 1.15797 1.16907 1.17307 1.18220 1.18479 1.18893 1.19632 1.19919 1.21176 1.21476 1.22104 1.23692 1.24139 1.24486 1.24722 1.25581 1.26087 1.26344 1.26922 1.27639 1.28554 1.28979 1.29768 1.31316 1.31475 1.33542 1.34103 1.35235 1.35760 1.36174 1.36992 1.37667 1.37984 1.38658 1.39163 1.40447 1.40668 1.41520 1.41915 1.42444 1.43423 1.44033 1.44304 1.44380 1.45767 1.45920 1.46740 1.47469 1.49787 1.50381 1.50539 1.51093 1.52143 1.52483 1.53674 1.54386 1.55416 1.55991 1.57250 1.57376 1.58095 1.59635 1.60466 1.60891 1.62828 1.63111 1.63905 1.65373 1.65732 1.67262 1.67607 1.70131 1.71473 1.71866 1.73389 1.73832 1.74710 1.75511 1.76660 1.79238 1.79885 1.81318 1.84817 1.85461 1.88827 1.92488 1.92974 1.93764 1.97697 1.99370 2.02588 2.03690 2.05019 2.05945 2.06964 2.07653 2.09483 2.09654 2.11329 2.12457 2.13615 2.16043 2.16570 2.17536 2.19939 2.20566 2.21548 2.23553 2.23965 2.25894 2.27015 2.27372 2.28912 2.29210 2.30290 2.32266 2.35486 2.69769 2.70797 2.71181 2.72624 2.73726 2.75024 2.75633 2.76833 2.77161 2.78793 2.80296 2.80889 2.82512 2.83758 2.84187 2.86065 2.87270 2.87778 2.89237 2.89875 2.92555 2.93840 2.97359 2.98857 3.00812 3.03022 3.05087 3.08627 3.10099 3.12692 3.15874 3.17239 3.18397 3.18613 3.19596 3.19712 3.21339 3.23133 3.23958 3.24535 3.25364 3.26313 3.27149 3.27992 3.28232 3.28513 3.29922 3.30182 3.31633 3.33099 3.33443 3.34374 3.34888 3.36069 3.36978 3.38003 3.38490 3.39565 3.39919 3.40230 3.40760 3.41296 3.42068 3.42827 3.43762 3.43848 3.44982 3.45298 3.45511 3.46734 3.46970 3.47754 3.47856 3.48104 3.48664 3.49148 3.49625 3.50137 3.50809 3.51042 3.51589 3.52693 3.53458 3.53685 3.54319 3.55189 3.55356 3.56372 3.56756 3.58031 3.58622 3.59265 3.59671 3.62262 3.62319 3.62789 3.64451 3.65239 3.79974 3.80941 3.81321 3.81655 3.82227 3.85536 3.88601 3.91087 3.91786 3.94284 3.95589 3.97906 3.99364 4.01318 4.02702 4.02813 4.03583 4.05351 4.05729 4.06267 4.10018 4.11112 4.12982 4.13987 4.14629 4.15019 4.15824 4.16052 4.16790 4.17345 4.18253 4.19904 4.20569 4.22614 4.23310 4.24310 4.25568 4.27456 4.28255 4.28623 4.30223 4.32736 4.33156 4.33984 4.34531 4.34737 4.35621 4.35874 4.36133 4.37735 4.38067 4.40235 4.41409 4.43344 4.44017 4.47628 4.63201 4.63658 4.64344 4.64435 4.65131 4.65229 4.70214 4.72159 4.72682 4.73095 4.73813 4.76720 4.77530 4.77849 4.82802 4.83755 4.84427 4.85005 4.86036 4.86642 4.87380 4.87627 4.88551 4.89644 4.90120 4.90449 4.92568 4.93900 5.08349 5.09274 5.10242 5.11891 5.12992 5.13345 5.13456 5.14260 5.15342 5.15903 5.16262 5.17132 5.17690 5.18070 5.18936 5.19445 5.20370 5.22306 5.22740 5.23265 5.23437 5.24261 5.25092 5.25555 5.25935 5.26454 5.27303 5.27849 5.28349 5.28555 5.29832 5.30442 5.31018 5.32226 5.32742 5.33425 5.33700 5.34681 5.35159 5.36164 5.36943 5.37328 5.38022 5.38763 5.39207 5.39668 5.39900 5.40349 5.41678 5.42158 5.42416 5.42799 5.43589 5.44708 5.45663 5.46400 5.46901 5.47302 5.48405 5.48598 5.49279 5.50202 5.50744 5.51111 5.51439 5.53076 5.53601 5.53935 5.54583 5.54949 5.55587 5.56843 5.57059 5.57893 5.58515 5.58839 5.58996 5.59631 5.59948 5.60594 5.60947 5.61361 5.62403 5.62668 5.63405 5.64301 5.65148 5.65682 5.66803 5.68337 5.69654 5.70963 5.73582 5.75043 5.75489 5.75875 5.76434 5.77383 5.78391 5.79727 5.81007 5.83178 5.83660 5.84937 5.85145 5.86555 5.87330 5.88387 5.89731 5.91815 5.93569 5.93916 6.90831 6.91683 6.92178 6.92957 6.93575 6.94014 6.99818 7.00265 7.00592 7.01452 7.01778 7.01789 7.02436 7.02907 7.04074 7.04484 7.04669 7.06056 7.07118 7.07542 7.08565 7.08978 7.10640 7.12315 7.13848 7.15169 7.16643 7.19801 14.34907 14.35261 14.36231 14.36429 14.36779 14.38177 14.38650 14.39226 14.39355 14.39896 14.40133 14.40502 14.40623 14.40956 14.41273 14.41731 14.41985 14.42026 14.42743 14.43044 14.43372 14.44453 14.45092 14.45345 14.46196 14.46434 14.46534 14.46938 14.47214 14.47571 14.48009 14.48203 14.49147 14.49501 14.50088 14.50302 14.50765 14.51765 14.52170 14.52464 14.53222 14.56358 14.65550 14.66057 14.66506 14.66907 14.67254 14.67462 14.68427 14.68628 14.69453 14.69474 14.69938 14.70586 14.71224 14.71268 15.03542 15.03688 15.03764 15.03829 15.03989 15.04186 15.07310 15.08003 15.08088 15.08387 15.08802 15.09052 15.09955 15.10665 50.00180 50.02187 50.02441 50.02922 50.03090 50.03974 50.04726 50.05180 50.06452 50.07337 50.08457 50.09229 50.10868 50.13153 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 -0.842189 0.342909 0.326855 -0.741767 0.270492 -0.814800 0.244048 0.473331 0.533490 -0.746903 0.399641 -0.662262 0.329946 -0.729428 0.399835 0.329676 -0.695835 0.351207 0.345397 -0.738525 0.473128 0.272621 -0.759875 0.259315 0.499089 -0.758261 0.495460 0.253849 -0.770968 0.414939 0.376002 -0.711281 0.348604 0.364626 -0.747624 0.258909 0.484737 -0.790582 0.400711 0.386561 0.385908 0.489014 -0.00000 -0.1374 -0.1967 -1.2966 1.3186 -85.9063 -85.5511 -88.9533 1.7838 -1.4545 -1.9376 0.8973 1.2525 -2.1498 1.7838 -1.4545 -1.9376 0.4377 -24.4929 -46.4418 13.7504 5.9902 -17.2978 -20.7077 7.9528 41.2158 -37.8394 -3174.8101 -1392.8519 -1289.6550 20.6584 181.4597 87.4236 -35.9960 -44.1701 54.0598 -640.5941 -756.7422 -477.1623 -104.1256 -116.2321 -64.6270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7362532 RMSD=1.036e-09 Dipole=-0.060633,0.150089,0.4928721 Quadrupole=0.7189926,0.3920796,-1.1110723,-1.1365271,1.3222582,-1.7158356 PG=C01 [X(H28O14)] 0 0.3375519105 -1.1991690073 -1.3776906192 0 1.4434282665 -1.640615575 1.4650135684 0 2.1858171672 -1.3932780704 -1.6795536297 0 -2.2021376739 -2.3353256942 -1.518147627 0 -2.5417332258 -3.1328925392 -1.9344433854 0 0.7471503148 1.2265473036 2.457103166 0 0.836857427 1.4414909229 3.3907826768 0 -2.2098052736 -2.4858717095 -0.5308421208 0 1.6558021147 1.3369310238 2.0524481851 0 0.5140047664 -1.3464786658 1.4005079751 0 0.4912531985 -0.4821120064 1.8589545797 0 3.1328096165 -1.2557017339 -1.4873017616 0 3.2701487544 -0.2972913023 -1.6024891094 0 3.1478269525 1.2085282126 1.383444898 0 3.189953969 1.4670627514 0.4412010666 0 3.375599919 0.2614282885 1.3977922828 0 -3.4554926047 0.2054373485 -1.3037984288 0 -3.0723335047 -0.6478098195 -1.5780130934 0 -3.6614777108 0.0899855923 -0.35781319 0 3.2825350991 -1.6288594468 1.1213194721 0 3.3125792529 -1.5911326921 0.1229756467 0 3.9387807627 -2.2723191409 1.4042795808 0 -3.453966638 0.0238512659 1.5207502523 0 -4.1635215841 0.195035516 2.1469315286 0 -2.8102814999 0.7845850866 1.593798285 0 -1.9272199377 2.3814279279 -1.3087597155 0 -2.5062108267 1.5761653285 -1.4094147009 0 -2.3843592915 3.1043912504 -1.7489860229 0 -1.7398931065 2.0304970766 1.472185268 0 -0.8225042975 1.8464828037 1.7492021299 0 -1.707605827 2.321573374 0.5417709468 0 -2.0855225728 -2.3954217744 1.122984269 0 -1.1637454443 -2.1940397317 1.368710236 0 -2.6003037538 -1.6147863753 1.4043971257 0 3.0883972662 1.5978438731 -1.3793275421 0 3.6036958976 2.2162123751 -1.9054821419 0 2.1372895461 1.683526389 -1.6734432692 0 0.5893289415 1.4341950942 -2.1464287663 0 0.4069146379 0.4914929267 -1.9497826884 0 -0.471396715 -1.6776923473 -1.6415752668 0 -0.2204824682 1.9104354962 -1.8882121496 0 0.3321149557 -1.2060880341 -0.396142211