Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 393.2122095999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2482,-.0114,-2.406;2.5617,2.2862,-1.7994;1.4545,1.7092,2.7834;-.8991,-3.6088,-.3068;.2399,-2.8623,1.5067;4.7225,6.64,1.7827;-7.0795,-3.389,-.5055;-.0114,-1.5379,-.4377;2.7088,3.2325,.8168;-3.6431,-3.9,-1.0663;-5.8191,-2.8656,-.7672;-1.4228,-3.0267,-1.5087;-.5603,-1.8046,-1.7402;-2.8922,-2.6918,-1.293;.6773,-.3317,-.1228;-.1757,-2.6564,.3753;2.0258,2.0295,.5002;4.0868,3.3829,.3183;1.2953,.4056,-1.1328;.7337,.1112,1.1986;1.9695,1.5862,-.8213;1.408,1.2919,1.51;4.8978,4.308,1.2258;2.0912,4.3258,1.4058;4.1466,5.575,1.5746;2.6802,5.4746,1.7542;-5.0094,-3.9266,-.8254;-5.6956,-5.1341,-.6101;-6.993,-4.7409,-.414;-1.31,-3.7443,-2.3296;.2638,-2.0691,-2.4125;-1.1128,-.9494,-2.1417;-3.2853,-2.1698,-2.1732;-3.0065,-2.0316,-.4245;4.0584,3.81,-.6922;4.5959,2.4128,.2595;.2437,-.4261,2.0047;-3.1193,-4.7722,-1.0845;5.8355,4.5754,.7271;5.1423,3.8015,2.1669;1.0241,4.1988,1.5593;2.1362,6.3065,2.1818;-5.3128,-6.1442,-.5973;-7.9175,-5.2604,-.2112; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 18 19 20 20 23 23 23 24 24 25 26 27 28 28 29 19 21 22 12 16 16 25 11 29 13 15 16 17 18 24 14 27 38 27 13 14 30 31 32 33 34 19 20 21 22 23 35 36 21 22 37 25 39 40 26 41 26 42 28 29 43 44 1.3406 1.3406 1.3408 1.4345 1.3768 1.2228 1.2284 1.3896 1.3577 1.4384 1.4242 1.3925 1.4192 1.4731 1.3869 1.4405 1.3876 1.0175 1.336 1.5136 1.5224 1.0961 1.0959 1.0945 1.0962 1.0969 1.3949 1.3948 1.395 1.3948 1.5288 1.0973 1.0971 1.3949 1.3949 1.0856 1.5137 1.0952 1.0964 1.3372 1.0856 1.4808 1.0821 1.4055 1.3698 1.0802 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 12 11 13 13 15 17 17 18 14 14 27 7 4 4 4 13 13 14 8 8 8 12 12 31 10 10 10 12 12 33 8 8 19 4 4 5 9 9 21 9 9 9 23 23 35 1 1 15 15 15 22 2 2 17 3 3 17 18 18 18 25 25 39 9 9 26 6 6 23 24 24 25 10 10 11 27 27 29 7 7 28 4 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 29 15 16 16 18 24 24 27 38 38 27 13 14 30 14 30 30 12 31 32 31 32 32 12 33 34 33 34 34 19 20 20 5 8 8 21 22 22 23 35 36 35 36 36 15 21 21 22 37 37 17 19 19 17 20 20 25 39 40 39 40 40 26 41 41 23 26 26 25 42 42 11 28 28 29 43 43 28 44 44 109.0371 109.2676 122.8094 109.5578 127.4572 117.4666 123.2759 118.6713 123.8269 116.5982 119.5743 105.0001 104.3447 108.8378 108.9225 113.2076 110.8161 110.4523 103.2187 108.261 112.3276 109.1149 113.5344 110.0706 109.9347 109.8045 109.0197 109.6996 110.1955 108.1591 120.1154 119.8692 120.0155 121.3621 109.1701 129.451 120.0068 119.9916 120.0014 110.9223 109.0924 111.2188 108.9585 108.7078 107.865 120.5172 119.4922 119.9905 119.9904 121.8692 118.1243 120.4914 119.5102 119.9983 120.5097 119.4864 120.0039 112.3359 109.3619 110.3816 108.9961 107.4372 108.2241 126.2814 113.9289 119.7751 122.1422 120.1654 117.5561 117.5721 122.8208 119.5825 126.0973 121.5892 112.3135 103.753 129.2052 127.0418 109.6658 115.926 134.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 16 16 12 12 29 11 11 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 24 24 17 17 17 24 24 24 17 17 18 18 27 27 27 38 38 38 14 14 38 38 7 7 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 9 9 9 35 35 35 36 36 36 1 1 15 15 15 15 37 37 18 18 39 39 40 40 9 9 41 41 6 6 23 23 10 10 11 11 27 27 43 43 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 12 12 12 16 16 11 29 29 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 24 24 24 24 14 14 14 14 14 14 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 13 14 30 5 8 27 28 44 12 31 32 12 31 32 19 20 19 20 4 5 4 5 21 22 21 22 23 35 36 23 35 36 26 41 26 41 12 33 34 12 33 34 11 28 11 28 10 28 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 1 21 1 21 22 37 22 37 2 19 2 19 3 20 3 20 25 39 40 25 39 40 25 39 40 2 17 2 17 3 17 3 17 6 26 6 26 6 26 25 42 25 42 24 42 24 42 29 43 29 43 7 44 7 44 19.5637 -101.5681 137.951 171.312 -10.0433 0.0091 -0.0078 179.9957 -168.4437 75.9795 -45.7682 16.046 -99.5308 138.7214 -24.6976 155.3365 149.9706 -29.9953 -4.511 173.9901 -179.7568 -1.2557 -51.2327 128.9202 119.8569 -59.9902 -152.6323 87.3419 -31.5153 35.8551 -84.1708 156.972 178.5232 -2.8843 -10.4885 168.104 179.4216 -59.8 58.5275 -0.2964 120.482 -121.1905 -0.0203 -179.9997 179.6898 -0.2896 -179.9884 -0.0073 -21.179 93.7859 -143.0459 97.0026 -148.0324 -24.8643 -138.2647 -23.2998 99.8684 -63.8604 175.298 56.3237 -179.3978 59.7607 -59.2136 55.6727 -65.1689 175.8568 -0.0174 -179.9754 179.9485 -0.0096 179.9781 -1.5131 0.0122 178.5209 0.2595 -179.8353 -179.8934 0.0118 -0.0839 179.8379 -179.931 -0.0092 -46.7061 -167.863 73.1782 73.3995 -47.7573 -166.7161 -169.2914 69.5518 -49.407 -0.0548 -179.9609 179.9037 -0.0024 179.9198 -0.0028 1.3558 -178.5668 -149.0497 35.1906 -27.6832 156.557 89.3692 -86.3906 -3.9161 177.9006 177.5661 -0.6171 174.477 -7.2785 -9.6755 168.5689 179.9848 -0.0051 0.0028 -179.9871 0.0031 179.9988 179.9933 -0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00262 0.00421 0.00483 0.00588 0.00640 0.00766 0.01181 0.01366 0.01450 0.01673 0.01825 0.01868 0.01877 0.01923 0.01954 0.02078 0.02146 0.02160 0.02174 0.02184 0.02207 0.02238 0.02364 0.02406 0.02432 0.02656 0.03272 0.03739 0.03870 0.04047 0.04390 0.04528 0.04600 0.04714 0.05115 0.05479 0.05758 0.05799 0.06069 0.06192 0.07967 0.08303 0.09055 0.09217 0.09297 0.09330 0.09411 0.11852 0.12621 0.13999 0.14156 0.15713 0.15914 0.16001 0.16050 0.16114 0.19259 0.19704 0.20761 0.21749 0.21990 0.22379 0.22619 0.22820 0.23507 0.23759 0.23799 0.24730 0.24909 0.24951 0.24987 0.25001 0.25070 0.25237 0.25802 0.26909 0.28420 0.29638 0.29938 0.31118 0.31505 0.33431 0.33756 0.33985 0.34057 0.34090 0.34099 0.34111 0.34132 0.34214 0.34263 0.34359 0.35251 0.35392 0.35729 0.35974 0.36066 0.36355 0.38636 0.39548 0.40518 0.41182 0.41669 0.42723 0.42968 0.43711 0.44377 0.44881 0.45295 0.46101 0.46536 0.46572 0.47427 0.48329 0.48981 0.49696 0.53169 0.54059 0.55342 0.56139 0.56996 0.57274 0.57991 0.91508 0.94656 -2.77694056e-12 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 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 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 2.54801 2.53995 2.54916 2.74936 2.57046 2.29146 2.33202 2.67648 2.54400 2.77603 2.65687 2.61079 2.65977 2.79333 2.58166 2.75006 2.59979 1.91328 2.50311 2.90846 2.87783 2.06129 2.06110 2.06502 2.06729 2.08129 2.64445 2.65396 2.64258 2.65377 2.88636 2.07302 2.06018 2.62843 2.61210 2.04176 2.89024 2.06506 2.07588 2.58016 2.04965 2.73735 2.04769 2.71121 2.55985 2.03872 2.04234 1.92980 1.89721 2.18039 1.94521 2.15758 2.11311 2.11564 2.05038 2.08514 1.98819 1.99308 1.83118 1.82018 1.90357 1.86084 1.98350 1.96049 1.92736 1.77050 1.94316 1.93460 1.95271 1.95925 1.90167 1.91977 1.89819 1.96242 1.89402 1.91543 1.87220 2.10966 2.12100 2.05243 2.14145 1.90188 2.23983 2.13307 2.13473 2.01532 1.92899 1.89411 1.89428 1.92037 1.93798 1.88696 2.11485 2.05294 2.11513 2.09433 2.10529 2.08309 2.09222 2.05890 2.13180 2.05973 2.06765 2.15570 1.95914 1.91808 1.92494 1.90919 1.87532 1.87482 2.16114 2.01113 2.11072 2.11529 2.16213 2.00322 2.11769 2.08436 2.07731 2.12610 2.20191 1.95421 1.80411 2.23447 2.24458 1.93796 2.02527 2.31995 0.28695 -1.83767 2.36427 3.00626 -0.14232 0.01270 -0.00748 3.13743 -2.90210 1.30132 -0.81856 0.24021 -1.83955 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1.92037 1.93798 1.88696 2.11485 2.05294 2.11513 2.09433 2.10529 2.08309 2.09222 2.05890 2.13180 2.05973 2.06765 2.15570 1.95914 1.91808 1.92494 1.90919 1.87532 1.87482 2.16114 2.01113 2.11072 2.11529 2.16213 2.00322 2.11769 2.08436 2.07731 2.12610 2.20191 1.95421 1.80411 2.23447 2.24458 1.93796 2.02527 2.31995 0.28696 -1.83767 2.36427 3.00626 -0.14232 0.01270 -0.00748 3.13743 -2.90210 1.30132 -0.81856 0.24021 -1.83955 2.32375 -0.55395 2.57221 2.58684 -0.57018 -0.07535 3.05874 3.06695 -0.08214 -0.77067 2.35745 2.27193 -0.88314 -2.52093 1.65497 -0.39178 0.71608 -1.39120 2.84523 3.04504 -0.11765 -0.19212 2.92838 -2.96758 -0.89552 1.17529 0.87293 2.94499 -1.26739 0.24854 -2.94424 2.68937 -0.50340 3.08371 -0.01333 -0.30351 1.76942 -2.36939 1.76738 -2.44288 -0.29850 -2.31177 -0.23884 1.90553 -1.00249 -3.07710 1.16530 -3.02488 1.18369 -0.85709 1.03692 -1.03770 -3.07848 -0.02358 3.09310 3.13285 -0.03365 3.14141 0.03308 -0.01513 -3.12346 -0.02255 3.09426 3.13166 -0.03472 0.01312 3.13863 -3.14110 -0.01559 -0.88917 -3.01802 1.20138 1.20240 -0.92646 -2.99024 -2.99240 1.16193 -0.90185 0.01207 -3.10519 -3.10547 0.06046 -3.11702 0.04072 -0.00827 -3.13371 -2.64325 0.57207 -0.50934 2.70598 1.52070 -1.54716 -0.16991 3.06652 2.99394 -0.05282 -3.11077 -0.06364 -0.04515 3.00198 -3.08560 0.04913 0.00910 -3.13935 -0.00053 3.13700 -3.13521 0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000048 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.774481e-12 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 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 18 19 20 20 23 23 23 24 24 25 26 27 28 28 29 19 21 22 12 16 16 25 11 29 13 15 16 17 18 24 14 27 38 27 13 14 30 31 32 33 34 19 20 21 22 23 35 36 21 22 37 25 39 40 26 41 26 42 28 29 43 44 1.3483 1.3441 1.349 1.4549 1.3602 1.2126 1.2341 1.4163 1.3462 1.469 1.406 1.3816 1.4075 1.4782 1.3662 1.4553 1.3757 1.0125 1.3246 1.5391 1.5229 1.0908 1.0907 1.0928 1.094 1.1014 1.3994 1.4044 1.3984 1.4043 1.5274 1.097 1.0902 1.3909 1.3823 1.0805 1.5294 1.0928 1.0985 1.3654 1.0846 1.4485 1.0836 1.4347 1.3546 1.0788 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 12 11 13 13 15 17 17 18 14 14 27 7 4 4 4 13 13 14 8 8 8 12 12 31 10 10 10 12 12 33 8 8 19 4 4 5 9 9 21 9 9 9 23 23 35 1 1 15 15 15 22 2 2 17 3 3 17 18 18 18 25 25 39 9 9 26 6 6 23 24 24 25 10 10 11 27 27 29 7 7 28 4 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 29 15 16 16 18 24 24 27 38 38 27 13 14 30 14 30 30 12 31 32 31 32 32 12 33 34 33 34 34 19 20 20 5 8 8 21 22 22 23 35 36 35 36 36 15 21 21 22 37 37 17 19 19 17 20 20 25 39 40 39 40 40 26 41 41 23 26 26 25 42 42 11 28 28 29 43 43 28 44 44 110.5694 108.7021 124.9274 111.4524 123.6202 121.0725 121.2175 117.4781 119.4695 113.9148 114.1952 104.9188 104.2886 109.0666 106.6182 113.6464 112.3279 110.4296 101.4419 111.3346 110.8446 111.8818 112.2569 108.9575 109.9945 108.7583 112.4384 108.5195 109.7461 107.2689 120.8745 121.5241 117.5957 122.6962 108.9699 128.3325 122.2161 122.3107 115.4691 110.5231 108.5246 108.5342 110.029 111.0379 108.1151 121.1722 117.625 121.1881 119.9962 120.6245 119.3522 119.8756 117.9665 122.1432 118.0136 118.4679 123.5123 112.2506 109.8981 110.291 109.3885 107.4481 107.4192 123.824 115.2293 120.9355 121.197 123.881 114.7762 121.3347 119.425 119.0211 121.8164 126.16 111.9681 103.3681 128.0255 128.6051 111.0371 116.0395 132.9231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 12 12 29 11 11 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 24 24 17 17 17 24 24 24 17 17 18 18 27 27 27 38 38 38 14 14 38 38 7 7 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 9 9 9 35 35 35 36 36 36 1 1 15 15 15 15 37 37 18 18 39 39 40 40 9 9 41 41 6 6 23 23 10 10 11 11 27 27 43 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 12 12 12 16 16 11 29 29 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 24 24 24 24 14 14 14 14 14 14 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 13 14 30 5 8 27 28 44 12 31 32 12 31 32 19 20 19 20 4 5 4 5 21 22 21 22 23 35 36 23 35 36 26 41 26 41 12 33 34 12 33 34 11 28 11 28 10 28 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 1 21 1 21 22 37 22 37 2 19 2 19 3 20 3 20 25 39 40 25 39 40 25 39 40 2 17 2 17 3 17 3 17 6 26 6 26 6 26 25 42 25 42 24 42 24 42 29 43 29 43 7 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-179.8717 -0.0305 179.7369 -179.6342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2122095999997 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0.000000881 -0.000000460 -0.000000484 0.000000482 -0.000000363 -0.000001167 0.000000747 -0.000000789 0.000000647 0.000000898 -0.000000329 0.000000289 0.000000978 -0.000000486 0.000000988 -0.000000150 -0.000000068 0.000001296 0.000000465 -0.000000396 0.000001159 0.000000043 -0.000000364 0.000002340 -0.000001151 0.000001069 -0.000001100 -0.000001569 0.000001329 -0.000001127 -0.000001328 0.000000951 0.000000270 -0.000001239 0.000000833 0.000000911 -0.000000167 0.000000091 0.000000970 -0.000000800 0.000000624 -0.000000465 -0.000000271 0.000000379 -0.000001647 0.000001311 -0.000000858 -0.000000420 0.000000331 -0.000000162 -0.000000214 0.000000157 0.000000081 -0.000001474 0.000001066 -0.000000659 -0.000001529 0.000000697 -0.000000785 0.000001353 0.000001073 -0.000001165 0.000001607 0.000000773 -0.000000641 0.000000596 0.000000293 -0.000000540 0.000002691 393.2122095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-.0334,-2.4949;2.5904,2.2719,-1.8775;1.3745,1.7081,2.6585;-.8433,-3.5992,-.3308;.404,-2.7952,1.3723;4.755,6.5036,2.2618;-7.0336,-3.4736,-1.1692;.0533,-1.5715,-.5865;2.6957,3.2661,.7577;-3.5826,-3.9955,-.8831;-5.6938,-3.0744,-1.3961;-1.4232,-3.0854,-1.5622;-.5871,-1.8335,-1.8824;-2.8996,-2.7914,-1.3321;.7156,-.3801,-.2421;-.0729,-2.6507,.2668;2.0321,2.0714,.4209;4.0398,3.5692,.2226;1.3891,.3728,-1.2105;.7118,.1078,1.0748;1.9978,1.5813,-.8884;1.3736,1.2828,1.3783;4.8757,4.3113,1.2635;2.0774,4.2357,1.4953;4.1389,5.5195,1.8437;2.7023,5.3636,1.9441;-4.9565,-4.0084,-.814;-5.7632,-5.0154,-.1867;-7.0291,-4.6129,-.452;-1.3032,-3.8671,-2.3135;.1537,-2.0271,-2.6591;-1.2083,-.9877,-2.1872;-3.3414,-2.4689,-2.2795;-3.0065,-1.9574,-.6208;3.9256,4.1865,-.6771;4.5168,2.6327,-.0671;.221,-.4427,1.8643;-3.1239,-4.464,-.1116;5.8177,4.6405,.818;5.1231,3.6435,2.0999;1.0249,4.0647,1.6942;2.1265,6.1202,2.4638;-5.4341,-5.8864,.3582;-7.9985,-5.0229,-.2067; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2122095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;10;11;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4467,-.0334,-2.4949;2.5904,2.2719,-1.8775;1.3745,1.7081,2.6585;-.8433,-3.5992,-.3308;.404,-2.7952,1.3723;4.755,6.5036,2.2618;-7.0336,-3.4736,-1.1692;.0533,-1.5715,-.5865;2.6957,3.2661,.7577;-3.5826,-3.9955,-.8831;-5.6938,-3.0744,-1.3961;-1.4232,-3.0854,-1.5622;-.5871,-1.8335,-1.8824;-2.8996,-2.7914,-1.3321;.7156,-.3801,-.2421;-.0729,-2.6507,.2668;2.0321,2.0714,.4209;4.0398,3.5692,.2226;1.3891,.3728,-1.2105;.7118,.1078,1.0748;1.9978,1.5813,-.8884;1.3736,1.2828,1.3783;4.8757,4.3113,1.2635;2.0774,4.2357,1.4953;4.1389,5.5195,1.8437;2.7023,5.3636,1.9441;-4.9565,-4.0084,-.814;-5.7632,-5.0154,-.1867;-7.0291,-4.6129,-.452;-1.3032,-3.8671,-2.3135;.1537,-2.0271,-2.6591;-1.2083,-.9877,-2.1872;-3.3414,-2.4689,-2.2795;-3.0065,-1.9574,-.6208;3.9256,4.1865,-.6771;4.5168,2.6327,-.0671;.221,-.4427,1.8643;-3.1239,-4.464,-.1116;5.8177,4.6405,.818;5.1231,3.6435,2.0999;1.0249,4.0647,1.6942;2.1265,6.1202,2.4638;-5.4341,-5.8864,.3582;-7.9985,-5.0229,-.2067; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 18 19 20 20 23 23 23 24 24 25 26 27 28 28 29 19 21 22 12 16 16 25 11 29 13 15 16 17 18 24 14 27 38 27 13 14 30 31 32 33 34 19 20 21 22 23 35 36 21 22 37 25 39 40 26 41 26 42 28 29 43 44 1.3483 1.3441 1.349 1.4549 1.3602 1.2126 1.2341 1.4163 1.3462 1.469 1.406 1.3816 1.4075 1.4782 1.3662 1.4553 1.3757 1.0125 1.3246 1.5391 1.5229 1.0908 1.0907 1.0928 1.094 1.1014 1.3994 1.4044 1.3984 1.4043 1.5274 1.097 1.0902 1.3909 1.3823 1.0805 1.5294 1.0928 1.0985 1.3654 1.0846 1.4485 1.0836 1.4347 1.3546 1.0788 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 12 11 13 13 15 17 17 18 14 14 27 7 4 4 4 13 13 14 8 8 8 12 12 31 10 10 10 12 12 33 8 8 19 4 4 5 9 9 21 9 9 9 23 23 35 1 1 15 15 15 22 2 2 17 3 3 17 18 18 18 25 25 39 9 9 26 6 6 23 24 24 25 10 10 11 27 27 29 7 7 28 4 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 29 15 16 16 18 24 24 27 38 38 27 13 14 30 14 30 30 12 31 32 31 32 32 12 33 34 33 34 34 19 20 20 5 8 8 21 22 22 23 35 36 35 36 36 15 21 21 22 37 37 17 19 19 17 20 20 25 39 40 39 40 40 26 41 41 23 26 26 25 42 42 11 28 28 29 43 43 28 44 44 110.5694 108.7021 124.9274 111.4524 123.6202 121.0725 121.2175 117.4781 119.4695 113.9148 114.1952 104.9188 104.2886 109.0666 106.6182 113.6464 112.3279 110.4296 101.4419 111.3346 110.8446 111.8818 112.2569 108.9575 109.9945 108.7583 112.4384 108.5195 109.7461 107.2689 120.8745 121.5241 117.5957 122.6962 108.9699 128.3325 122.2161 122.3107 115.4691 110.5231 108.5246 108.5342 110.029 111.0379 108.1151 121.1722 117.625 121.1881 119.9962 120.6245 119.3522 119.8756 117.9665 122.1432 118.0136 118.4679 123.5123 112.2506 109.8981 110.291 109.3885 107.4481 107.4192 123.824 115.2293 120.9355 121.197 123.881 114.7762 121.3347 119.425 119.0211 121.8164 126.16 111.9681 103.3681 128.0255 128.6051 111.0371 116.0395 132.9231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 16 16 16 12 12 29 11 11 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 24 24 17 17 17 24 24 24 17 17 18 18 27 27 27 38 38 38 14 14 38 38 7 7 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 9 9 9 35 35 35 36 36 36 1 1 15 15 15 15 37 37 18 18 39 39 40 40 9 9 41 41 6 6 23 23 10 10 11 11 27 27 43 43 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 12 12 12 16 16 11 29 29 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 24 24 24 24 14 14 14 14 14 14 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 13 14 30 5 8 27 28 44 12 31 32 12 31 32 19 20 19 20 4 5 4 5 21 22 21 22 23 35 36 23 35 36 26 41 26 41 12 33 34 12 33 34 11 28 11 28 10 28 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 1 21 1 21 22 37 22 37 2 19 2 19 3 20 3 20 25 39 40 25 39 40 25 39 40 2 17 2 17 3 17 3 17 6 26 6 26 6 26 25 42 25 42 24 42 24 42 29 43 29 43 7 44 7 44 16.4413 -105.2906 135.4626 172.2461 -8.1545 0.7277 -0.4284 179.7613 -166.278 74.5602 -46.9001 13.7631 -105.3986 133.1411 -31.739 147.3769 148.215 -32.6691 -4.3173 175.253 175.7232 -4.7065 -44.1557 135.0721 130.1719 -50.6003 -144.4387 94.8227 -22.4478 41.0286 -79.71 163.0195 174.4679 -6.7408 -11.0077 167.7836 -170.0291 -51.3088 67.3397 50.0156 168.7358 -72.6157 14.24 -168.6924 154.09 -28.8424 176.6834 -0.764 -17.3898 101.3804 -135.7562 101.2634 -139.9664 -17.103 -132.4545 -13.6843 109.1791 -57.4383 -176.3051 66.7669 -173.3128 67.8204 -49.1076 59.4109 -59.4559 -176.3839 -1.3512 177.2215 179.4992 -1.9281 179.9893 1.8951 -0.867 -178.9611 -1.2919 177.288 179.431 -1.9892 0.7516 179.8303 -179.972 -0.8933 -50.9455 -172.9198 68.8342 68.8923 -53.082 -171.328 -171.4519 66.5738 -51.6722 0.6914 -177.9143 -177.9302 3.464 -178.592 2.3333 -0.4736 -179.5483 -151.4474 32.777 -29.1834 155.0411 87.1298 -88.6458 -9.7348 175.6989 171.5399 -3.0264 -178.2341 -3.6464 -2.587 172.0007 -176.7919 2.815 0.5214 -179.8717 -0.0305 179.7369 -179.6342 0.1331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00273 0.00354 0.00376 0.00418 0.00426 0.00475 0.00604 0.00669 0.00824 0.00868 0.01147 0.01161 0.01366 0.01449 0.01639 0.01748 0.01807 0.01899 0.02085 0.02264 0.02316 0.02393 0.02581 0.02860 0.02881 0.03146 0.03183 0.03560 0.03673 0.04120 0.04208 0.04386 0.04416 0.04454 0.04539 0.04701 0.05339 0.05496 0.05571 0.06322 0.06853 0.07067 0.07372 0.08020 0.08126 0.08997 0.09359 0.09535 0.10131 0.10802 0.10882 0.10915 0.11359 0.12719 0.13115 0.13771 0.16868 0.17132 0.17762 0.17948 0.18243 0.18577 0.19488 0.19806 0.19887 0.20028 0.20544 0.20648 0.20962 0.21029 0.21334 0.21501 0.22630 0.23312 0.23954 0.25031 0.25811 0.26120 0.26705 0.26952 0.26990 0.28838 0.29024 0.30129 0.31564 0.32461 0.32793 0.33092 0.33372 0.33670 0.33840 0.34016 0.34519 0.34707 0.34837 0.34933 0.35084 0.35437 0.36033 0.36576 0.36716 0.36833 0.37254 0.37757 0.38043 0.38092 0.38206 0.41120 0.41937 0.42855 0.44221 0.44784 0.45111 0.46260 0.47148 0.47709 0.48468 0.48804 0.51094 0.51197 0.52050 0.53377 0.58593 0.77875 0.85952 Angle between quadratic step and forces= 74.71 degrees. 1 2 0.00002447 0.00000000 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 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2.245238 5.915437 7.160366 4.598394 8.828394 7.263292 11.293664 13.781223 9.813211 9.194478 10.956403 10.426660 14.976931 12.845874 15.253176 14.141129 2.189079 1.354614 0.000000 4.721430 7.282703 7.935534 2.052873 4.200953 12.852473 5.856850 3.176797 8.735261 2.694110 4.554954 1.090788 2.198686 2.160704 4.530452 3.106591 7.339359 9.501457 5.142187 5.598275 6.527809 6.878664 10.856303 9.570240 11.619213 10.925956 3.951636 5.072821 6.066937 0.000000 2.381955 5.003034 6.612048 2.981068 4.111564 10.870185 7.481326 2.124480 6.793699 4.581328 6.073341 2.193093 1.090686 3.415801 2.978322 3.000240 5.460094 7.397644 3.063446 4.337270 4.422330 5.361428 8.823830 7.757727 9.649285 9.072372 5.783106 7.074781 7.946723 2.372235 0.000000 2.838026 5.015093 6.117037 3.224781 4.305351 10.558111 6.414900 2.120034 6.481327 4.047785 5.010015 2.199314 1.092762 2.616307 2.802422 3.174373 5.163334 7.356262 3.090538 3.940494 4.308755 4.953198 8.775040 7.186067 9.337225 8.526367 5.005933 6.400915 7.073529 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6.960543 4.523758 13.111590 6.153687 2.097143 10.497521 11.772572 8.379440 7.020780 9.274919 4.853532 7.006525 2.593597 1.090199 4.024490 4.707079 2.850493 3.713604 2.171867 3.310780 3.482446 3.846443 11.593329 12.813523 13.636497 9.009181 6.889776 7.097755 9.626681 8.830352 1.770771 0.000000 4.546719 5.194687 2.566527 3.989323 2.410375 8.304609 8.427232 2.703534 4.593835 5.885360 7.248510 4.629095 4.077400 5.046982 2.164651 2.741139 3.418222 5.777035 3.388821 1.080453 3.851105 2.131234 6.680417 5.046717 7.134280 6.314782 6.833314 7.805592 8.678683 5.612809 4.793417 4.330645 5.828208 4.345907 6.450765 5.625174 0.000000 6.797092 9.008014 8.124225 2.448868 4.175248 13.711241 4.169587 4.322794 9.714746 1.012464 3.191398 2.626287 4.060874 2.082657 5.606844 3.569263 8.341388 10.768586 6.705943 6.084558 7.961182 7.448030 11.953664 10.262506 12.499635 11.608266 2.014824 2.697333 3.922841 2.918834 4.813627 4.479076 2.954217 2.560486 11.173445 10.428085 5.591354 0.000000 7.205997 4.826132 5.632813 10.657453 9.214385 2.585546 15.327922 8.590121 3.411753 12.877845 14.033443 10.852895 9.498735 11.655396 7.236162 9.389617 4.592263 2.159460 6.476127 6.832341 5.182905 5.598015 1.092782 3.822675 2.154779 3.390712 13.912250 15.111721 15.883283 11.527892 9.414290 9.490649 12.001209 11.111661 2.453897 2.550902 7.632621 12.794841 0.000000 6.938814 4.910729 4.255572 9.693425 8.015984 2.888247 14.461190 7.753436 2.799329 11.959943 13.204443 10.076831 8.857863 10.842070 6.410962 8.365144 3.852878 2.168727 5.966426 5.745503 4.790614 4.489081 1.098507 3.161101 2.133887 2.973786 12.986162 14.096699 14.911589 10.825129 8.916224 8.939405 11.322066 10.240224 3.072509 2.466836 6.386160 11.774315 1.766242 0.000000 5.875427 4.292058 2.570088 8.144040 6.895414 4.492665 11.400230 6.157302 2.075087 9.635200 10.279010 8.229269 7.083694 8.459715 4.858071 6.952620 2.570796 3.391209 4.711614 4.017233 3.712557 2.821367 3.882626 1.084626 3.440298 2.136166 10.355813 11.491954 12.032184 9.186640 7.537937 6.751201 8.805889 7.607687 3.748576 4.164806 4.581640 9.654603 4.906125 4.139648 0.000000 7.932113 5.819966 4.479986 10.540229 9.145662 2.664026 13.753116 8.530286 3.373578 12.088099 12.672706 10.656108 9.461214 10.912769 7.181016 9.305568 4.536065 3.897627 6.861250 6.330837 5.644079 5.014561 3.503058 2.119452 2.189841 1.083591 12.786773 13.902357 14.405767 11.590161 9.824260 9.125521 11.232600 10.055365 4.103875 4.927683 6.860183 12.092334 4.303924 3.904654 2.455823 0.000000 9.473268 11.659723 10.455789 5.175029 6.683305 16.154043 3.273135 7.044289 12.248234 2.923100 3.324487 5.255580 6.703714 4.342782 8.276341 6.262578 10.912095 13.385852 9.391202 8.614891 10.609092 9.938954 14.529416 12.655857 14.964704 13.974191 2.264790 1.078846 2.196041 5.317877 7.431131 6.952238 4.797490 4.721107 13.789068 13.106310 7.992606 2.753333 15.415227 14.328486 11.938472 14.344139 0.000000 10.924440 12.966572 11.889863 7.296509 8.835037 17.366841 2.063441 8.768601 13.564757 4.584053 3.243900 6.987597 8.240739 5.678478 9.873824 8.286533 12.301893 14.796283 10.874252 10.190054 12.000258 11.406660 15.969817 13.789197 16.206903 15.066968 3.263703 2.235408 1.080759 7.113501 9.024841 8.143253 5.701553 5.872761 15.073801 14.671767 9.634719 4.907461 16.891421 15.893509 12.946840 15.291086 2.764258 0.000000 0.4190379 0.0534983 0.0519254 1 -1514.33276642 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.66D+02 8.97D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 4.81D+01 1.68D+00. 132 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 4.47D-01 5.24D-02. 132 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 2.70D-03 4.49D-03. 132 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 6.26D-06 1.96D-04. 112 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 6.48D-09 6.28D-06. 25 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 6.24D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 5.82D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.96D-15 Solved reduced A of dimension 800 with 135 vectors. Isotropic polarizability for W= 0.000000 303.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT34886.300S 2021-10-11T18:13:12.000 -19.14330 -19.12159 -14.40238 -14.39771 -14.36709 -14.36077 -10.35502 -10.30289 -10.29794 -10.29693 -10.27085 -10.27017 -10.26540 -10.26184 -10.26182 -10.25583 -10.25156 -10.24745 -10.23643 -10.23340 -10.21607 -10.19593 -10.19410 -10.17936 -1.25508 -1.23994 -1.23928 -1.13101 -1.13008 -1.03783 -1.01831 -0.99020 -0.97534 -0.95653 -0.88641 -0.84701 -0.81345 -0.79897 -0.78538 -0.78107 -0.77385 -0.76079 -0.70937 -0.68724 -0.66580 -0.65478 -0.64081 -0.62256 -0.62074 -0.61233 -0.58509 -0.57758 -0.56460 -0.55859 -0.54517 -0.54091 -0.53312 -0.52741 -0.51812 -0.50859 -0.50290 -0.49468 -0.48104 -0.48056 -0.47705 -0.47284 -0.46991 -0.46488 -0.46207 -0.45926 -0.45190 -0.44679 -0.44355 -0.43433 -0.42556 -0.42372 -0.42236 -0.41369 -0.41297 -0.40653 -0.39766 -0.39617 -0.38624 -0.37990 -0.37697 -0.37430 -0.37090 -0.35922 -0.34069 -0.33147 -0.31311 -0.30732 -0.30611 -0.29864 -0.26449 -0.25981 -0.25214 -0.23989 -0.23131 -0.21302 -0.04932 -0.02389 -0.01428 -0.00423 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2.08862 2.10665 2.11032 2.11117 2.11504 2.13219 2.14415 2.15514 2.16911 2.17207 2.18663 2.19594 2.19925 2.20473 2.21676 2.22886 2.23214 2.23395 2.25161 2.26879 2.28355 2.28853 2.28983 2.30039 2.31246 2.32581 2.33426 2.34243 2.34685 2.35102 2.36265 2.37461 2.38796 2.39476 2.40244 2.41263 2.41671 2.43082 2.43455 2.43888 2.46155 2.47373 2.48128 2.48169 2.49349 2.49510 2.50802 2.51256 2.52547 2.53704 2.54014 2.54947 2.55380 2.56325 2.56743 2.58423 2.58751 2.59249 2.61438 2.61611 2.62622 2.64334 2.65439 2.66886 2.67808 2.67959 2.68151 2.68938 2.69513 2.71029 2.71251 2.72311 2.73342 2.75033 2.76708 2.77199 2.78186 2.79138 2.81594 2.83351 2.84769 2.85201 2.86175 2.87019 2.89453 2.90386 2.90947 2.91225 2.94222 2.94836 2.97576 2.97974 2.99809 3.00068 3.00350 3.03628 3.05522 3.07920 3.08184 3.10867 3.13880 3.17843 3.19835 3.21399 3.26142 3.26350 3.26622 3.27695 3.29144 3.30214 3.30493 3.31033 3.34031 3.41618 3.42824 3.46725 3.48396 3.49054 3.52070 3.60937 3.67253 3.69388 3.83610 3.97558 4.00376 4.02924 4.05403 4.08120 4.09046 4.11230 4.18251 4.19527 4.21511 4.24642 4.31015 4.32001 4.34974 4.36107 4.37631 4.43831 4.51774 4.53098 4.58112 4.59450 4.66365 4.73199 4.73824 4.78864 5.15664 5.62710 6.48962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F F F O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282127 -0.279391 -0.291177 -0.503859 -0.533892 -0.561286 -0.361142 -0.599513 -0.504849 -0.605322 -0.319185 0.093845 -0.047331 -0.020456 0.280170 0.800670 0.152382 -0.061768 0.271476 -0.160666 0.302192 0.348346 -0.277419 0.145115 0.417752 -0.202167 0.512883 -0.212510 0.205053 0.152856 0.160454 0.158874 0.151943 0.125361 0.141678 0.143068 0.148710 0.291506 0.134942 0.146504 0.149567 0.100422 0.131249 0.157040 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F F F O O O O N N N N C C C C C C C C C C C C C C C C C C -0.282127 -0.279391 -0.291177 -0.503859 -0.533892 -0.561286 -0.361142 -0.599513 -0.504849 -0.313815 -0.319185 0.246701 0.271997 0.256849 0.280170 0.800670 0.152382 0.222978 0.271476 -0.011956 0.302192 0.348346 0.004027 0.294682 0.417752 -0.101745 0.512883 -0.081260 0.362093 0.00000 300.608 107.963 360.902 15.974 37.749 248.464 334.731 94.911 408.060 15.228 27.518 319.909 -3.0804 -0.0010 -0.0006 -0.0005 2.5503 5.1043 11.0805 16.6939 30.1326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0280 16.5143 30.1143 39.1864 43.9416 53.1909 56.4973 81.2535 91.2125 111.4137 136.9138 148.8859 161.4869 166.0040 170.3641 184.0373 225.0060 236.2898 256.9071 268.9345 283.5856 299.8426 315.3829 333.1582 342.5021 347.8911 390.9782 410.9154 429.3571 457.8865 461.5623 474.5008 484.7384 510.7364 536.5479 557.6007 564.5994 575.5088 586.0907 636.1370 640.8521 649.4929 662.6738 698.8985 709.7691 714.4513 736.7676 745.5699 758.1907 776.3628 779.7275 783.0115 811.2572 832.7730 839.1278 881.7618 888.2785 907.0351 918.1648 929.5941 952.4198 972.8710 977.9255 1001.2449 1031.9074 1042.0981 1055.1809 1067.1249 1076.0245 1096.5580 1104.2864 1125.1249 1134.2199 1137.2869 1142.6681 1164.8396 1203.5330 1208.2407 1231.2646 1242.8279 1250.0548 1254.6542 1270.4211 1278.3683 1307.5513 1325.0572 1336.4243 1339.3800 1347.7033 1367.9035 1373.6888 1400.1031 1409.7624 1421.8721 1444.0102 1449.2372 1458.5488 1468.6377 1501.4085 1503.2669 1512.0679 1525.9250 1532.0250 1548.4714 1567.1527 1628.2184 1638.3356 1642.0561 1682.3505 1721.7153 1823.7251 2998.9784 3039.3067 3049.6768 3089.2269 3104.0761 3123.7009 3131.0616 3142.3618 3144.2355 3212.7140 3228.3062 3266.2007 3273.2811 3296.0127 3602.4697 8.5350 7.2827 6.7539 6.6598 6.2543 4.5570 7.1191 5.2229 7.5955 8.6738 7.4394 6.1149 6.4297 4.4727 5.0386 5.0457 4.5336 4.0649 3.7154 7.9899 7.7080 9.0195 11.0095 4.1605 6.7234 6.1003 2.5921 8.0252 8.3317 5.3090 5.1766 4.4320 3.1798 3.3701 5.8280 4.2432 2.7814 5.1525 2.4499 3.5672 8.3551 4.9247 9.3622 5.8773 5.0307 5.7687 5.7505 8.3049 1.7699 1.4172 3.3390 4.3270 1.7485 6.6279 1.4211 1.3600 4.7423 5.3127 9.0504 3.1930 1.8455 1.3893 2.5324 2.5884 3.9635 2.2866 3.4494 2.1045 2.1379 2.3815 4.3156 2.1554 3.5377 2.9643 2.3236 2.0743 1.2733 2.8960 1.2432 2.2152 1.7711 2.1030 1.6437 1.8394 1.5961 2.7307 1.5375 3.5741 2.9184 1.6148 1.4831 1.7196 1.4252 2.0453 2.3204 3.6475 1.3476 2.0409 1.6801 1.1610 1.4844 2.4951 1.6223 5.3665 3.2330 7.5233 5.6916 5.4795 9.2437 10.9304 12.5770 1.0713 1.0699 1.0665 1.0593 1.0910 1.0960 1.0920 1.0979 1.1063 1.0886 1.0965 1.0923 1.0921 1.1081 1.0762 0.0006 0.0012 0.0036 0.0060 0.0071 0.0076 0.0134 0.0203 0.0372 0.0634 0.0822 0.0799 0.0988 0.0726 0.0862 0.1007 0.1352 0.1337 0.1445 0.3405 0.3652 0.4778 0.6452 0.2721 0.4647 0.4350 0.2335 0.7984 0.9049 0.6558 0.6498 0.5879 0.4402 0.5180 0.9885 0.7773 0.5224 1.0055 0.4958 0.8505 2.0217 1.2240 2.4223 1.6914 1.4932 1.7349 1.8391 2.7199 0.5994 0.5033 1.1961 1.5631 0.6780 2.7082 0.5896 0.6230 2.2047 2.5752 4.4953 1.6257 0.9863 0.7747 1.4269 1.5288 2.4866 1.4630 2.2628 1.4120 1.4584 1.6872 3.1007 1.6076 2.6814 2.2589 1.7875 1.6583 1.0867 2.4909 1.1104 2.0160 1.6306 1.9505 1.5630 1.7711 1.6078 2.8248 1.6179 3.7777 3.1231 1.7803 1.6489 1.9861 1.6688 2.4363 2.8507 4.5136 1.6891 2.5935 2.2314 1.5459 1.9995 3.4230 2.2434 7.5814 4.6782 11.7512 9.0010 8.7049 15.4145 19.0901 24.6460 5.6769 5.8229 5.8443 5.9563 6.1936 6.3011 6.3076 6.3876 6.4440 6.6204 6.7330 6.8653 6.8939 7.0928 8.2286 0.4880 0.7824 0.2082 7.0210 7.0799 5.7703 6.6580 13.4926 2.8499 5.5334 6.1328 8.3047 2.2622 2.5371 2.5851 0.5523 2.7406 2.3669 1.6259 13.6611 3.8815 2.9026 1.4511 2.9480 2.3267 18.9997 21.2359 12.7461 20.0719 10.0087 4.6391 14.6763 41.9037 5.1592 40.9693 26.3049 68.2905 3.9034 100.9558 9.2530 4.1957 3.3105 0.9486 36.1243 18.4839 17.9515 34.3723 35.2624 17.1856 82.6402 4.5447 27.3249 45.1835 27.0404 24.0844 2.2063 35.8629 32.1180 19.1927 36.4140 22.8168 26.7808 16.9576 53.9094 27.9990 60.3707 53.6266 3.9819 30.5349 68.7720 55.3872 50.7698 102.3897 227.0139 171.0360 36.1136 254.1591 185.3743 178.2386 123.3044 226.8373 191.0633 93.1454 210.6942 41.6916 288.8103 18.8340 26.4850 135.6734 28.2889 20.6188 33.0312 36.5111 135.3901 38.2886 272.9381 58.8346 78.5951 15.6832 24.6156 15.4543 174.4905 88.8935 819.4429 365.5258 588.7630 502.3029 206.0334 59.4393 554.2132 747.1652 62.0599 15.8842 45.6526 25.3723 11.9019 18.4996 23.7996 18.3092 27.5434 0.5790 8.6721 7.4709 0.0825 0.7627 63.7349 0.11 -0.07 -0.02 0.05 -0.04 0.00 -0.08 -0.05 -0.03 0.06 -0.08 -0.08 0.04 -0.09 -0.06 -0.20 0.04 0.05 0.05 0.24 0.17 0.07 -0.08 -0.06 -0.06 -0.03 -0.00 0.03 0.04 -0.02 0.06 0.16 0.10 0.06 -0.05 -0.07 0.10 -0.08 -0.08 0.07 0.01 -0.05 0.05 -0.07 -0.04 0.05 -0.08 -0.07 -0.02 -0.05 -0.02 -0.05 0.01 0.04 0.06 -0.07 -0.03 0.00 -0.07 -0.05 0.03 -0.05 -0.01 -0.03 -0.06 -0.03 -0.11 0.04 0.06 -0.11 -0.04 -0.03 -0.16 0.02 0.03 -0.16 -0.02 -0.01 0.04 0.12 0.06 0.01 0.17 0.10 0.02 0.25 0.17 0.02 -0.06 -0.08 0.12 -0.12 -0.05 0.13 -0.07 -0.11 0.07 0.01 -0.05 0.12 0.02 -0.06 -0.04 -0.00 0.03 -0.02 0.02 0.06 -0.01 -0.08 -0.06 0.05 0.02 -0.04 -0.10 0.06 0.09 -0.12 0.05 0.08 -0.12 -0.07 -0.06 -0.20 -0.03 -0.04 -0.01 0.15 0.09 0.01 0.30 0.23 -0.12 0.04 0.01 -0.17 0.05 -0.01 0.21 -0.13 0.07 0.01 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