Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 103 103 499 (6D, 7F) 6-31G(d,p) 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] C1[X(C13H21N5O7S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)Int=UltraFine Freq Test 370.2333999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6399,-1.3065,.0266;-4.7565,.0786,.0499;-3.062,.9023,-2.1891;.9657,2.0348,1.2692;2.5977,-1.0626,.1384;-7.1701,-.7784,-.1681;-5.5519,-1.9219,1.3378;-5.2785,-2.0509,-1.1655;-1.2792,.3778,-.6477;-3.3979,-.1576,-.1007;1.3906,1.2224,-.8663;6.6171,-.9821,1.3064;2.7419,1.1179,-.6523;-2.5698,-.2951,1.0883;-.8627,1.7099,-.2279;-1.2571,-.6356,.406;-2.3593,1.0549,1.8222;-1.7739,2.1909,.9298;-2.6533,.3761,-1.1649;.5855,1.6904,.1526;4.7411,-.0244,-.0043;5.4031,-.4693,-1.3086;5.1603,-.9248,1.1611;6.9121,-.6044,-1.1253;7.2459,-1.4805,.0808;3.2509,-.062,-.1483;.9956,.9595,-1.7579;6.931,-.0291,1.4221;6.8066,-1.6669,2.0242;3.3511,1.8957,-.862;-3.0006,-1.0061,1.7933;-.955,2.377,-1.0849;-1.3337,-1.6185,-.059;-.4294,-.4145,1.0799;-3.3554,1.3892,2.1125;-1.6061,.8593,2.5854;-1.1282,2.7768,1.584;-2.6322,2.66,.4487;5.0445,1.0013,.2055;5.0264,-1.4694,-1.5232;5.2491,.3367,-2.0261;4.853,-1.9396,.9083;4.795,-.4565,2.0751;7.2823,-1.1342,-2.003;7.2844,.3936,-.8938;8.3195,-1.3964,.2492;6.7975,-2.4574,-.1003; g16 Output=mol.log NProcShared=8 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 4 5 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 21 21 21 21 22 22 22 23 23 24 24 24 25 25 2 6 7 8 10 19 20 26 15 16 19 14 19 13 20 27 23 25 28 29 26 30 16 17 31 18 20 32 33 34 18 35 36 37 38 22 23 26 39 24 40 41 42 43 25 44 45 46 47 1.643 1.6304 1.4511 1.4512 1.3872 1.2218 1.2288 1.2288 1.4575 1.4621 1.4682 1.4555 1.4042 1.3721 1.3804 1.01 1.4651 1.4649 1.01 1.01 1.3803 1.01 1.5181 1.5509 1.09 1.5498 1.4975 1.09 1.09 1.09 1.5587 1.09 1.09 1.09 1.09 1.5288 1.5312 1.4976 1.09 1.5261 1.09 1.09 1.09 1.09 1.5276 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 6 6 7 1 15 15 16 2 2 14 13 13 20 23 23 23 25 25 28 11 11 26 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 14 14 33 14 14 14 18 18 35 15 15 15 17 17 37 3 3 9 4 4 11 22 22 22 23 23 26 21 21 21 24 24 40 12 12 12 21 21 42 22 22 22 25 25 44 12 12 12 24 24 46 5 5 13 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 6 7 8 7 8 8 10 16 19 19 14 19 19 20 27 27 25 28 29 28 29 29 26 30 30 16 17 31 17 31 31 18 20 32 20 32 32 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 9 10 10 11 15 15 23 26 39 26 39 39 24 40 41 40 41 41 21 42 43 42 43 43 25 44 45 44 45 45 24 46 47 46 47 47 13 21 21 103.4888 108.1859 108.0711 107.5887 107.565 120.6395 112.4274 114.9353 111.7141 105.4984 118.9885 122.473 110.6908 119.0193 120.1995 120.7813 110.9245 106.4709 106.4712 106.4643 106.4645 119.9999 119.0262 120.1975 120.7763 98.3956 112.43 111.4136 106.8907 119.0905 108.3808 109.3179 109.7339 107.9826 112.5091 110.3388 106.839 98.9383 108.4516 108.4512 109.4633 109.4631 119.9999 114.4841 105.5996 105.5995 105.7938 105.7937 119.9999 114.9794 105.4756 105.4756 105.7009 105.7011 120.0001 127.4332 128.4321 103.2821 125.8246 121.7671 112.3907 111.0786 109.9698 108.5154 109.3194 109.3072 108.6062 110.576 106.5747 106.5745 106.5102 106.5105 119.9999 111.7579 105.4777 105.4774 107.0845 107.0846 120.0004 111.2024 106.3897 106.39 106.4262 106.4261 119.9999 111.8167 105.5041 105.5038 107.0341 107.0344 120.0002 125.8177 121.7985 112.3696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 6 7 8 1 1 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 2 2 2 19 19 19 2 2 14 14 20 20 27 27 13 13 27 27 25 25 25 28 28 28 29 29 29 23 23 23 28 28 28 29 29 29 11 11 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 9 9 9 20 20 20 32 32 32 9 9 18 18 32 32 14 14 14 35 35 35 36 36 36 23 23 23 26 26 26 39 39 39 22 22 22 26 26 26 39 39 39 22 22 23 23 39 39 21 21 21 40 40 40 41 41 41 22 22 22 44 44 44 45 45 45 1 1 1 2 2 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 2 2 2 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 14 14 14 14 14 14 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 10 10 10 14 19 18 20 32 18 20 32 14 33 34 14 33 34 3 10 3 10 16 17 31 16 17 31 3 9 3 9 26 30 26 30 4 15 4 15 21 42 43 21 42 43 21 42 43 24 46 47 24 46 47 24 46 47 5 21 5 21 9 33 34 9 33 34 9 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 4 11 4 11 4 11 15 37 38 15 37 38 15 37 38 24 40 41 24 40 41 24 40 41 12 42 43 12 42 43 12 42 43 5 13 5 13 5 13 25 44 45 25 44 45 25 44 45 12 46 47 12 46 47 12 46 47 -166.0583 79.9946 -52.1847 -93.7558 120.0021 -57.9734 65.8564 -178.0398 62.1815 -173.9886 -57.8849 80.175 -165.7422 -33.9074 -43.3518 70.731 -157.4343 67.5707 -102.4949 -166.884 23.0505 175.8778 -71.8719 50.0198 -34.1965 78.0538 -160.0545 -13.1025 156.8257 -161.7984 8.1298 89.9999 -90.0003 -89.9999 89.9999 -0.0043 -178.4905 179.9955 1.5093 -58.6312 57.3923 -174.6545 56.8021 172.8255 -59.2212 -174.0648 -58.0414 69.9118 58.6835 174.6918 -57.3251 -56.7539 59.2544 -172.7625 174.1213 -69.8704 58.1127 0.0027 178.6423 -179.9971 -1.3575 45.4572 -67.8334 158.7474 -71.1512 175.5582 42.139 165.7516 52.461 -80.9582 -55.1245 60.8297 -171.0785 51.7585 167.7127 -64.1955 -178.7234 -62.7692 65.3227 28.9907 145.0152 -87.0341 -93.1885 22.836 150.7867 147.6003 -96.3752 31.5755 -122.379 56.1773 -0.4355 178.1208 120.7968 -60.6469 -29.3808 -145.2762 86.5148 -145.2225 98.8821 -29.327 86.4608 -29.4347 -157.6437 -51.7701 63.5985 -167.139 -172.9213 -57.5527 71.7098 68.4131 -176.2183 -46.9558 55.518 -59.5229 170.5586 177.0505 62.0096 -67.9089 -64.1943 -179.2352 50.8462 90.8818 -87.8202 -31.3184 149.9795 -150.5084 30.7895 51.8505 167.3342 -63.6333 -63.5585 51.9252 -179.0422 167.2594 -77.2569 51.7757 -55.6415 -170.7155 59.4323 -171.1027 73.8234 -56.0289 59.8199 -55.254 174.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 499 A 499 A 899 499 2686.0124682544 47 1.00e+00 60 F Berny optimization. local minimum Step number 31 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00259 0.00379 0.00467 0.00624 0.00657 0.00755 0.00821 0.01003 0.01188 0.01504 0.01802 0.01826 0.02013 0.02120 0.02192 0.02413 0.02591 0.02852 0.03249 0.03428 0.03561 0.03618 0.03934 0.04170 0.04207 0.04273 0.04459 0.04650 0.04670 0.04845 0.04962 0.04989 0.05058 0.05077 0.05206 0.05537 0.05595 0.05653 0.05690 0.05899 0.06040 0.06661 0.06898 0.07213 0.07873 0.07976 0.08063 0.08102 0.08146 0.08189 0.08229 0.08376 0.08499 0.08610 0.08638 0.08833 0.08985 0.09596 0.11169 0.12104 0.12280 0.14150 0.14196 0.15161 0.15763 0.15897 0.16035 0.17714 0.18214 0.18525 0.19087 0.19592 0.20646 0.21098 0.22387 0.24069 0.24422 0.24765 0.25105 0.25303 0.25723 0.26329 0.26385 0.26804 0.26941 0.27764 0.28002 0.28317 0.28726 0.28949 0.29687 0.30125 0.30495 0.32798 0.33076 0.33837 0.34564 0.34733 0.34772 0.34805 0.34811 0.34812 0.34813 0.34815 0.34817 0.34822 0.34832 0.34833 0.34839 0.34844 0.34894 0.34957 0.35256 0.35327 0.35872 0.35902 0.37115 0.38625 0.41720 0.44987 0.45759 0.45994 0.46055 0.47074 0.47428 0.48949 0.49332 0.52018 0.62352 0.91300 0.91788 0.94323 0.94571 0.95181 -2.07974137e-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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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1.91512 1.86379 1.91856 1.86417 1.85078 1.96716 1.95413 1.90331 2.15138 2.13101 1.99982 3.08822 1.00546 -1.10756 -1.76230 2.13961 -0.99631 1.23134 -3.06570 0.94409 -3.11145 -1.12530 1.29502 -2.92758 -0.83903 -0.66407 1.39652 -2.79812 1.34390 -1.74627 -2.93035 0.26267 -3.07829 -1.08961 1.12835 -0.65162 1.33707 -2.72816 -0.37889 2.70967 -2.82506 0.26349 1.29310 -1.64318 -1.45583 1.89108 0.20714 -3.00099 2.95288 -0.25524 -0.96896 1.13613 -3.10808 1.17305 -3.00506 -0.96607 -3.10213 -0.99705 1.04194 0.97492 3.11435 -1.14059 -1.16961 0.96982 2.99807 3.10296 -1.04080 0.98745 0.07441 -3.11366 3.00128 -0.18679 0.76964 -1.24896 2.86173 -1.27225 2.99233 0.81984 2.77689 0.75829 -1.41420 -0.89594 1.23350 -3.02083 0.95197 3.08140 -1.17293 -3.08203 -0.95259 1.07626 0.62819 2.79659 -1.47705 -1.56787 0.60053 2.61008 2.67300 -1.44179 0.56776 -2.59355 0.61441 -0.37260 2.83535 1.69851 -1.37672 -0.60994 -2.76280 1.48185 -2.75236 1.37796 -0.66057 1.47932 -0.67354 -2.71208 -0.95064 1.16495 -3.07441 -3.02940 -0.91381 1.13001 1.15069 -3.01690 -0.97308 0.93836 -1.13070 3.02309 3.04146 0.97240 -1.15700 -1.16218 3.05195 0.92255 1.35528 -1.74044 -0.75844 2.42902 -2.83164 0.35583 0.97135 3.06308 -1.16424 -1.13178 0.95995 3.01582 3.08985 -1.10160 0.95427 -0.96440 -3.04174 1.08791 -3.08232 1.12353 -1.03001 1.17766 -0.89967 -3.05321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000057 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.159078e-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 R48 R49 1 1 1 1 2 3 4 5 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 21 21 21 21 22 22 22 23 23 24 24 24 25 25 2 6 7 8 10 19 20 26 15 16 19 14 19 13 20 27 23 25 28 29 26 30 16 17 31 18 20 32 33 34 18 35 36 37 38 22 23 26 39 24 40 41 42 43 25 44 45 46 47 1.749 1.4737 1.4773 1.4752 1.3905 1.2147 1.2217 1.2259 1.5016 1.4951 1.4503 1.4815 1.3841 1.3775 1.3733 1.0142 1.5095 1.5152 1.0252 1.0242 1.3668 1.0114 1.5265 1.5384 1.0897 1.5509 1.5356 1.0963 1.0928 1.0905 1.5492 1.0941 1.0958 1.0919 1.0945 1.5469 1.5325 1.5298 1.0963 1.5339 1.0961 1.0933 1.0904 1.0905 1.5237 1.0936 1.0967 1.0902 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 6 6 7 1 15 15 16 2 2 14 13 13 20 23 23 23 25 25 28 11 11 26 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 14 14 33 14 14 14 18 18 35 15 15 15 17 17 37 3 3 9 4 4 11 22 22 22 23 23 26 21 21 21 24 24 40 12 12 12 21 21 42 22 22 22 25 25 44 12 12 12 24 24 46 5 5 13 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 6 7 8 7 8 8 10 16 19 19 14 19 19 20 27 27 25 28 29 28 29 29 26 30 30 16 17 31 17 31 31 18 20 32 20 32 32 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 9 10 10 11 15 15 23 26 39 26 39 39 24 40 41 40 41 41 21 42 43 42 43 43 25 44 45 44 45 45 24 46 47 46 47 47 13 21 21 98.0676 104.0826 104.9137 115.8688 115.8783 114.9008 111.3506 109.4571 105.4786 103.849 119.228 116.7586 110.1694 120.1731 117.5649 118.3896 113.7138 109.6115 108.8578 109.3476 109.3892 105.6024 120.6394 116.8686 121.4037 96.301 112.9541 109.649 109.1862 114.6195 113.0612 112.7106 110.0093 106.0824 113.4018 108.4757 105.636 101.6303 108.5691 111.0993 111.8758 114.5409 108.849 111.8954 110.5488 107.2966 109.2454 110.81 106.9168 114.6012 108.817 107.2205 110.4853 108.6096 106.7737 125.386 127.7627 106.7764 123.4009 123.1719 113.311 110.9996 110.0291 109.1253 107.6917 109.2024 109.7722 111.0094 108.8096 109.5096 110.0208 110.0244 107.3862 110.7576 107.1045 106.9525 110.5407 112.2144 109.0753 111.6861 110.3388 110.3778 107.7701 109.7281 106.7871 109.9254 106.8088 106.0418 112.7098 111.9632 109.0514 123.2653 122.0981 114.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 6 7 8 1 1 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 2 2 2 19 19 19 2 2 14 14 20 20 27 27 13 13 27 27 25 25 25 28 28 28 29 29 29 23 23 23 28 28 28 29 29 29 11 11 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 9 9 9 20 20 20 32 32 32 9 9 18 18 32 32 14 14 14 35 35 35 36 36 36 23 23 23 26 26 26 39 39 39 22 22 22 26 26 26 39 39 39 22 22 23 23 39 39 21 21 21 40 40 40 41 41 41 22 22 22 44 44 44 45 45 1 1 1 2 2 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 2 2 2 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 14 14 14 14 14 14 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 10 10 10 14 19 18 20 32 18 20 32 14 33 34 14 33 34 3 10 3 10 16 17 31 16 17 31 3 9 3 9 26 30 26 30 4 15 4 15 21 42 43 21 42 43 21 42 43 24 46 47 24 46 47 24 46 47 5 21 5 21 9 33 34 9 33 34 9 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 4 11 4 11 4 11 15 37 38 15 37 38 15 37 38 24 40 41 24 40 41 24 40 41 12 42 43 12 42 43 12 42 43 5 13 5 13 5 13 25 44 45 25 44 45 25 44 45 12 46 47 12 46 47 12 46 176.9414 57.6084 -63.4585 -100.9725 122.5908 -57.0844 70.5505 -175.6517 54.0923 -178.2728 -64.475 74.1993 -167.7379 -48.0727 -38.0484 80.0145 -160.3203 76.9998 -100.0536 -167.8966 15.0499 -176.3733 -62.4299 64.6495 -37.3351 76.6083 -156.3123 -21.7086 155.2527 -161.8642 15.0971 74.0894 -94.1478 -83.4126 108.3501 11.8682 -171.944 169.188 -14.6242 -55.5171 65.0952 -178.0796 67.2106 -172.1771 -55.3519 -177.7388 -57.1265 59.6987 55.8591 178.4393 -65.3508 -67.0135 55.5667 171.7766 177.7867 -59.6331 56.5769 4.2629 -178.4001 171.9611 -10.7019 44.0972 -71.5602 163.9653 -72.8945 171.4481 46.9736 159.1042 43.4468 -81.0277 -51.3334 70.6744 -173.081 54.5436 176.5514 -67.204 -176.5873 -54.5795 61.6651 35.9926 160.2326 -84.6287 -89.8322 34.4078 149.5466 153.1516 -82.6084 32.5303 -148.5993 35.2029 -21.3486 162.4536 97.3174 -78.8804 -34.9468 -158.2967 84.9039 -157.6986 78.9515 -37.8479 84.7588 -38.591 -155.3904 -54.4677 66.747 -176.1508 -173.5721 -52.3574 64.7448 65.9299 -172.8554 -55.7532 53.764 -64.7844 173.2101 174.2626 55.7142 -66.2913 -66.5879 174.8637 52.8582 77.653 -99.7186 -43.4548 139.1736 -162.24 20.3884 55.654 175.5013 -66.7059 -64.8463 55.0011 172.7939 177.0355 -63.1171 54.6757 -55.2563 -174.2788 62.3324 -176.6042 64.3734 -59.0154 67.4751 -51.5473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 370.2333999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6399,-1.3065,.0266;-4.7565,.0786,.0499;-3.062,.9023,-2.1891;.9657,2.0348,1.2692;2.5977,-1.0626,.1384;-7.1701,-.7784,-.1681;-5.5519,-1.9219,1.3378;-5.2785,-2.0509,-1.1655;-1.2792,.3778,-.6477;-3.3979,-.1576,-.1007;1.3906,1.2224,-.8663;6.6171,-.9821,1.3064;2.7419,1.1179,-.6523;-2.5698,-.2951,1.0883;-.8627,1.7099,-.2279;-1.2571,-.6356,.406;-2.3593,1.0549,1.8222;-1.7739,2.1909,.9298;-2.6533,.3761,-1.1649;.5855,1.6904,.1526;4.7411,-.0244,-.0043;5.4031,-.4693,-1.3086;5.1603,-.9248,1.1611;6.9121,-.6044,-1.1253;7.2459,-1.4805,.0808;3.2509,-.062,-.1483;.9956,.9595,-1.7579;6.931,-.0291,1.4221;6.8066,-1.6669,2.0242;3.3511,1.8957,-.862;-3.0006,-1.0061,1.7933;-.955,2.377,-1.0849;-1.3337,-1.6185,-.059;-.4294,-.4145,1.0799;-3.3554,1.3892,2.1125;-1.6061,.8593,2.5854;-1.1282,2.7768,1.584;-2.6322,2.66,.4487;5.0445,1.0013,.2055;5.0264,-1.4694,-1.5232;5.2491,.3367,-2.0261;4.853,-1.9396,.9083;4.795,-.4565,2.0751;7.2823,-1.1342,-2.003;7.2844,.3936,-.8938;8.3195,-1.3964,.2492;6.7975,-2.4574,-.1003; 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-0.008557869 0.003797911 0.163538162 0.020319047 4 -1706.50229500 PT18150S 2021-10-16T23:47:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O N N N N N 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 H H H H H H 1.169606 -0.420723 -0.531923 -0.537904 -0.543471 -0.721361 -0.566782 -0.569367 -0.495792 -0.214573 -0.380973 -0.432516 -0.406870 0.054600 -0.033617 -0.075910 -0.192312 -0.212426 0.721133 0.616103 -0.209730 -0.180423 -0.105738 -0.209902 -0.123933 0.660565 0.317149 0.370078 0.388153 0.319057 0.132842 0.161692 0.143551 0.141478 0.124715 0.124185 0.132818 0.119821 0.151341 0.137179 0.142865 0.187280 0.187306 0.159153 0.139410 0.183731 0.180436 -0.00000 -89.11408 -19.20320 -19.14362 -19.13875 -19.13689 -19.12298 -19.12275 -19.12266 -14.47719 -14.41341 -14.41274 -14.40364 -14.36119 -10.32000 -10.31520 -10.30763 -10.26603 -10.26236 -10.24402 -10.23352 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2.37685 2.38638 2.38924 2.40224 2.40917 2.44171 2.45236 2.45746 2.46816 2.47402 2.47686 2.49136 2.50273 2.51079 2.53545 2.54505 2.54869 2.55844 2.56264 2.57097 2.58573 2.59740 2.60176 2.62497 2.63567 2.65013 2.65931 2.66694 2.68512 2.70058 2.70847 2.70959 2.71477 2.72885 2.74723 2.75204 2.76627 2.77831 2.78328 2.79387 2.79927 2.80344 2.80840 2.81398 2.82273 2.82616 2.83198 2.83603 2.84667 2.85623 2.86372 2.87548 2.87614 2.89996 2.91527 2.91952 2.93365 2.94679 2.95888 2.96384 2.97469 2.98320 3.02261 3.03520 3.07444 3.09771 3.11570 3.16878 3.18441 3.19738 3.24448 3.26814 3.27303 3.27868 3.30072 3.31653 3.33691 3.37062 3.38703 3.40409 3.42645 3.44423 3.46857 3.48071 3.48685 3.49113 3.51093 3.51645 3.52986 3.54893 3.69606 3.79831 3.92181 3.99559 4.06250 4.07391 4.11173 4.15255 4.16685 4.18371 4.21347 4.26285 4.32502 4.34357 4.37884 4.43943 4.51586 4.53462 4.59224 4.62161 4.67785 4.69940 4.76235 4.77414 4.78473 4.84251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O N N N N N 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 H H H H H H 1.199800 -0.478286 -0.544406 -0.538169 -0.540441 -0.591599 -0.603272 -0.595081 -0.519668 -0.200634 -0.385816 -0.483679 -0.399237 0.039283 -0.032909 -0.088328 -0.174529 -0.216359 0.722211 0.598660 -0.176169 -0.185477 -0.085087 -0.209558 -0.095235 0.643984 0.315208 0.371353 0.380032 0.317163 0.134168 0.168909 0.139970 0.146295 0.123222 0.123447 0.130715 0.124576 0.148757 0.137198 0.140388 0.190191 0.187475 0.152830 0.142415 0.181905 0.183786 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -61.4991 1.3602 -4.4071 61.6718 -85.1644 -163.3125 -154.4044 41.4503 9.1324 3.4176 49.1294 -29.0188 -20.1106 41.4503 9.1324 3.4176 -2598.2594 5.9215 -33.9907 -112.4034 -10.2727 -215.8513 -135.2345 -13.2741 8.2267 -45.0919 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1706.502295 7.16E-9 1.375E-6 36.8584017,-22.1077466,-14.7506551,-30.2717008,7.4795493,-3.0183362 C01 [X(C13H21N5O7S1)] 24.1578841 0.7476663 2.1348774 -0.000000518 0.000002724 -0.000001241 0.000000314 0.000002248 0.000000042 0.000000656 0.000003589 0.000001296 0.000000771 -0.000001018 0.000001980 -0.000000308 -0.000000631 -0.000000708 -0.000000270 0.000002873 -0.000000864 -0.000000969 0.000002102 -0.000002334 -0.000000501 0.000004304 -0.000001380 0.000000364 0.000001963 0.000000618 -0.000000351 0.000002249 -0.000000380 0.000000485 0.000001112 0.000001034 -0.000000178 -0.000003151 -0.000000474 0.000000557 0.000000239 0.000001070 -0.000000062 0.000000658 -0.000000468 0.000000484 0.000000867 0.000001546 -0.000000305 0.000001221 -0.000000678 0.000000187 -0.000000346 0.000000520 0.000000742 0.000000226 0.000001632 0.000000197 0.000002734 0.000000448 0.000000931 0.000000622 0.000001952 0.000000029 -0.000001056 0.000000112 -0.000000346 -0.000000397 -0.000000815 -0.000000170 -0.000002538 -0.000000240 -0.000000405 -0.000001101 -0.000000977 -0.000000662 -0.000002550 -0.000001243 0.000000114 -0.000000504 0.000000236 0.000000339 0.000001701 0.000000825 0.000000052 -0.000003314 0.000000437 -0.000000443 -0.000004222 -0.000000728 0.000000774 0.000000427 0.000001906 -0.000000621 0.000000458 -0.000001459 0.000001133 0.000001740 0.000002406 -0.000000593 0.000001771 -0.000001383 -0.000000237 0.000000325 -0.000000599 0.000000195 -0.000000595 0.000000465 0.000000036 -0.000001214 0.000000105 0.000000969 -0.000000710 0.000002258 0.000000913 0.000000742 0.000002108 0.000000424 -0.000001075 0.000001011 -0.000000725 -0.000000245 -0.000001640 -0.000000171 0.000000678 -0.000000442 -0.000000556 -0.000002618 -0.000001137 0.000000108 -0.000003127 0.000000388 -0.000000715 -0.000000550 -0.000001601 -0.000000043 -0.000001020 -0.000000036 -0.000000634 -0.000003024 -0.000001371 -0.000000990 -0.000002569 -0.000002199 370.2333999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6856,-1.2084,-.1019;-4.618,.1381,.224;-3.3184,1.4834,-1.8579;1.121,2.3081,1.1236;2.4666,-.7318,.313;-6.9131,-.6469,.4895;-5.075,-2.3368,.6305;-5.6838,-1.3475,-1.5706;-1.311,.6387,-.922;-3.3163,-.1389,-.179;1.2993,1.4004,-.9669;6.5949,-.5665,1.3539;2.6601,1.2069,-.8758;-2.3143,-.5392,.8363;-.9282,1.8293,-.0909;-1.1261,-.6091,-.1194;-2.0547,.5543,1.8868;-1.7339,1.9208,1.2311;-2.7482,.7318,-1.0926;.5928,1.8565,.1188;4.6955,.0808,-.1429;5.2181,-.9206,-1.1998;5.1034,-.3495,1.2703;6.7335,-1.1178,-1.0684;7.1244,-1.5573,.3372;3.1675,.1404,-.1879;.8,.8907,-1.6877;7.0799,.3295,1.2397;6.8301,-.8888,2.2972;3.2515,1.9712,-1.174;-2.5999,-1.4945,1.2761;-1.1583,2.7113,-.6998;-1.1939,-1.4683,-.7913;-.1515,-.6204,.3697;-2.9198,.6654,2.5473;-1.2192,.2157,2.5098;-1.1929,2.5622,1.9297;-2.6763,2.4279,1.0016;5.1116,1.0733,-.3518;4.7019,-1.8781,-1.065;4.9734,-.5557,-2.2009;4.6265,-1.2936,1.5354;4.8488,.4011,2.0194;7.0788,-1.8858,-1.7663;7.2629,-.1931,-1.3278;8.2044,-1.6064,.4778;6.6865,-2.5224,.6; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 135 C1[X(C13H21N5O7S)] 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 0 0 0 370.2333999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6856,-1.2084,-.1019;-4.618,.1381,.224;-3.3184,1.4834,-1.8579;1.121,2.3081,1.1236;2.4666,-.7318,.313;-6.9131,-.6469,.4895;-5.075,-2.3368,.6305;-5.6838,-1.3475,-1.5706;-1.311,.6387,-.922;-3.3163,-.1389,-.179;1.2993,1.4004,-.9669;6.5949,-.5665,1.3539;2.6601,1.2069,-.8758;-2.3143,-.5392,.8363;-.9282,1.8293,-.0909;-1.1261,-.6091,-.1194;-2.0547,.5543,1.8868;-1.7339,1.9208,1.2311;-2.7482,.7318,-1.0926;.5928,1.8565,.1188;4.6955,.0808,-.1429;5.2181,-.9206,-1.1998;5.1034,-.3495,1.2703;6.7335,-1.1178,-1.0684;7.1244,-1.5573,.3372;3.1675,.1404,-.1879;.8,.8907,-1.6877;7.0799,.3295,1.2397;6.8301,-.8888,2.2972;3.2515,1.9712,-1.174;-2.5999,-1.4945,1.2761;-1.1583,2.7113,-.6998;-1.1939,-1.4683,-.7913;-.1515,-.6204,.3697;-2.9198,.6654,2.5473;-1.2192,.2157,2.5098;-1.1929,2.5622,1.9297;-2.6763,2.4279,1.0016;5.1116,1.0733,-.3518;4.7019,-1.8781,-1.065;4.9734,-.5557,-2.2009;4.6265,-1.2936,1.5354;4.8488,.4011,2.0194;7.0788,-1.8858,-1.7663;7.2629,-.1931,-1.3278;8.2044,-1.6064,.4778;6.6865,-2.5224,.6; remark line goes here 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 R48 R49 1 1 1 1 2 3 4 5 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 21 21 21 21 22 22 22 23 23 24 24 24 25 25 2 6 7 8 10 19 20 26 15 16 19 14 19 13 20 27 23 25 28 29 26 30 16 17 31 18 20 32 33 34 18 35 36 37 38 22 23 26 39 24 40 41 42 43 25 44 45 46 47 1.749 1.4737 1.4773 1.4752 1.3905 1.2147 1.2217 1.2259 1.5016 1.4951 1.4503 1.4815 1.3841 1.3775 1.3733 1.0142 1.5095 1.5152 1.0252 1.0242 1.3668 1.0114 1.5265 1.5384 1.0897 1.5509 1.5356 1.0963 1.0928 1.0905 1.5492 1.0941 1.0958 1.0919 1.0945 1.5469 1.5325 1.5298 1.0963 1.5339 1.0961 1.0933 1.0904 1.0905 1.5237 1.0936 1.0967 1.0902 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 6 6 7 1 15 15 16 2 2 14 13 13 20 23 23 23 25 25 28 11 11 26 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 14 14 33 14 14 14 18 18 35 15 15 15 17 17 37 3 3 9 4 4 11 22 22 22 23 23 26 21 21 21 24 24 40 12 12 12 21 21 42 22 22 22 25 25 44 12 12 12 24 24 46 5 5 13 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 6 7 8 7 8 8 10 16 19 19 14 19 19 20 27 27 25 28 29 28 29 29 26 30 30 16 17 31 17 31 31 18 20 32 20 32 32 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 9 10 10 11 15 15 23 26 39 26 39 39 24 40 41 40 41 41 21 42 43 42 43 43 25 44 45 44 45 45 24 46 47 46 47 47 13 21 21 98.0676 104.0826 104.9137 115.8688 115.8783 114.9008 111.3506 109.4571 105.4786 103.849 119.228 116.7586 110.1694 120.1731 117.5649 118.3896 113.7138 109.6115 108.8578 109.3476 109.3892 105.6024 120.6394 116.8686 121.4037 96.301 112.9541 109.649 109.1862 114.6195 113.0612 112.7106 110.0093 106.0824 113.4018 108.4757 105.636 101.6303 108.5691 111.0993 111.8758 114.5409 108.849 111.8954 110.5488 107.2966 109.2454 110.81 106.9168 114.6012 108.817 107.2205 110.4853 108.6096 106.7737 125.386 127.7627 106.7764 123.4009 123.1719 113.311 110.9996 110.0291 109.1253 107.6917 109.2024 109.7722 111.0094 108.8096 109.5096 110.0208 110.0244 107.3862 110.7576 107.1045 106.9525 110.5407 112.2144 109.0753 111.6861 110.3388 110.3778 107.7701 109.7281 106.7871 109.9254 106.8088 106.0418 112.7098 111.9632 109.0514 123.2653 122.0981 114.581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 6 7 8 1 1 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 2 2 2 19 19 19 2 2 14 14 20 20 27 27 13 13 27 27 25 25 25 28 28 28 29 29 29 23 23 23 28 28 28 29 29 29 11 11 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 9 9 9 20 20 20 32 32 32 9 9 18 18 32 32 14 14 14 35 35 35 36 36 36 23 23 23 26 26 26 39 39 39 22 22 22 26 26 26 39 39 39 22 22 23 23 39 39 21 21 21 40 40 40 41 41 41 22 22 22 44 44 44 45 45 45 1 1 1 2 2 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 2 2 2 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 14 14 14 14 14 14 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 10 10 10 14 19 18 20 32 18 20 32 14 33 34 14 33 34 3 10 3 10 16 17 31 16 17 31 3 9 3 9 26 30 26 30 4 15 4 15 21 42 43 21 42 43 21 42 43 24 46 47 24 46 47 24 46 47 5 21 5 21 9 33 34 9 33 34 9 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 4 11 4 11 4 11 15 37 38 15 37 38 15 37 38 24 40 41 24 40 41 24 40 41 12 42 43 12 42 43 12 42 43 5 13 5 13 5 13 25 44 45 25 44 45 25 44 45 12 46 47 12 46 47 12 46 47 176.9414 57.6084 -63.4585 -100.9725 122.5908 -57.0844 70.5505 -175.6517 54.0923 -178.2728 -64.475 74.1993 -167.7379 -48.0727 -38.0484 80.0145 -160.3203 76.9998 -100.0536 -167.8966 15.0499 -176.3733 -62.4299 64.6495 -37.3351 76.6083 -156.3123 -21.7086 155.2527 -161.8642 15.0971 74.0894 -94.1478 -83.4126 108.3501 11.8682 -171.944 169.188 -14.6242 -55.5171 65.0952 -178.0796 67.2106 -172.1771 -55.3519 -177.7388 -57.1265 59.6987 55.8591 178.4393 -65.3508 -67.0135 55.5667 171.7766 177.7867 -59.6331 56.5769 4.2629 -178.4001 171.9611 -10.7019 44.0972 -71.5602 163.9653 -72.8945 171.4481 46.9736 159.1042 43.4468 -81.0277 -51.3334 70.6744 -173.081 54.5436 176.5514 -67.204 -176.5873 -54.5795 61.6651 35.9926 160.2326 -84.6287 -89.8322 34.4078 149.5466 153.1516 -82.6084 32.5303 -148.5993 35.2029 -21.3486 162.4536 97.3174 -78.8804 -34.9468 -158.2967 84.9039 -157.6986 78.9515 -37.8479 84.7588 -38.591 -155.3904 -54.4677 66.747 -176.1508 -173.5721 -52.3574 64.7448 65.9299 -172.8554 -55.7532 53.764 -64.7844 173.2101 174.2626 55.7142 -66.2913 -66.5879 174.8637 52.8582 77.653 -99.7186 -43.4548 139.1736 -162.24 20.3884 55.654 175.5013 -66.7059 -64.8463 55.0011 172.7939 177.0355 -63.1171 54.6757 -55.2563 -174.2788 62.3324 -176.6042 64.3734 -59.0154 67.4751 -51.5473 -174.9361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00220 0.00283 0.00399 0.00420 0.00465 0.00514 0.00587 0.00635 0.00765 0.00996 0.01134 0.01340 0.01476 0.01521 0.01653 0.02085 0.02139 0.02341 0.02989 0.03151 0.03236 0.03511 0.03842 0.03850 0.03895 0.03916 0.03956 0.04022 0.04111 0.04220 0.04289 0.04471 0.04502 0.04524 0.04718 0.04780 0.04908 0.04962 0.05183 0.05413 0.05424 0.05856 0.06122 0.06179 0.06560 0.06713 0.06814 0.07236 0.07272 0.07432 0.07495 0.07711 0.07734 0.07982 0.08240 0.08540 0.08960 0.09640 0.10225 0.10435 0.11225 0.11865 0.12138 0.12775 0.13216 0.13923 0.15138 0.15615 0.17888 0.18691 0.19041 0.19385 0.19894 0.20711 0.21368 0.21514 0.21542 0.21760 0.22209 0.22263 0.22668 0.23175 0.23595 0.23776 0.23908 0.24221 0.24375 0.25169 0.25317 0.25619 0.26102 0.26868 0.26929 0.27416 0.27942 0.28027 0.28648 0.29675 0.31302 0.32894 0.33288 0.33343 0.33430 0.33534 0.33597 0.33651 0.34076 0.34172 0.34276 0.34452 0.34639 0.34707 0.34862 0.34953 0.35076 0.35276 0.35400 0.35933 0.36190 0.40414 0.41613 0.42727 0.43237 0.44581 0.45798 0.46538 0.48103 0.48360 0.54315 0.55927 0.58769 0.81717 0.83627 0.84690 Angle between quadratic step and forces= 70.99 degrees. 1 2 0.00000558 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3.30522 2.78485 2.79172 2.78782 2.62769 2.29547 2.30862 2.31666 2.83756 2.82527 2.74063 2.79971 2.61552 2.60314 2.59522 1.91653 2.85261 2.86325 1.93740 1.93547 2.58285 1.91123 2.88468 2.90717 2.05929 2.93069 2.90178 2.07164 2.06517 2.06066 2.92760 2.06756 2.07085 2.06345 2.06828 2.92314 2.89610 2.89085 2.07162 2.89868 2.07126 2.06600 2.06063 2.06077 2.87939 2.06666 2.07241 2.06026 2.06352 1.71160 1.81658 1.83109 2.02229 2.02246 2.00540 1.94344 1.91039 1.84095 1.81251 2.08092 2.03782 1.92282 2.09742 2.05189 2.06629 1.98468 1.91308 1.89993 1.90848 1.90920 1.84311 2.10556 2.03974 2.11889 1.68077 1.97142 1.91374 1.90566 2.00049 1.97329 1.96717 1.92002 1.85149 1.97924 1.89326 1.84370 1.77378 1.89489 1.93905 1.95260 1.99912 1.89977 1.95294 1.92944 1.87268 1.90669 1.93400 1.86605 2.00017 1.89921 1.87135 1.92833 1.89560 1.86355 2.18840 2.22988 1.86360 2.15375 2.14975 1.97765 1.93731 1.92037 1.90459 1.87957 1.90594 1.91589 1.93748 1.89909 1.91130 1.92022 1.92029 1.87424 1.93308 1.86933 1.86667 1.92930 1.95851 1.90372 1.94929 1.92577 1.92646 1.88094 1.91512 1.86379 1.91856 1.86417 1.85078 1.96716 1.95413 1.90331 2.15138 2.13101 1.99982 3.08821 1.00546 -1.10756 -1.76230 2.13961 -0.99631 1.23134 -3.06570 0.94409 -3.11145 -1.12530 1.29502 -2.92758 -0.83903 -0.66407 1.39652 -2.79812 1.34390 -1.74627 -2.93035 0.26267 -3.07830 -1.08961 1.12835 -0.65162 1.33707 -2.72816 -0.37889 2.70967 -2.82506 0.26349 1.29310 -1.64319 -1.45582 1.89107 0.20714 -3.00099 2.95289 -0.25524 -0.96896 1.13613 -3.10808 1.17305 -3.00506 -0.96607 -3.10213 -0.99705 1.04194 0.97492 3.11435 -1.14059 -1.16961 0.96982 2.99807 3.10296 -1.04079 0.98745 0.07440 -3.11367 3.00129 -0.18678 0.76964 -1.24896 2.86173 -1.27225 2.99233 0.81984 2.77689 0.75829 -1.41420 -0.89594 1.23350 -3.02083 0.95197 3.08140 -1.17293 -3.08203 -0.95259 1.07626 0.62819 2.79659 -1.47705 -1.56787 0.60053 2.61008 2.67300 -1.44179 0.56776 -2.59355 0.61441 -0.37260 2.83535 1.69851 -1.37672 -0.60994 -2.76280 1.48185 -2.75236 1.37796 -0.66057 1.47932 -0.67354 -2.71207 -0.95064 1.16495 -3.07441 -3.02940 -0.91381 1.13001 1.15069 -3.01690 -0.97308 0.93836 -1.13070 3.02309 3.04146 0.97240 -1.15700 -1.16218 3.05195 0.92255 1.35530 -1.74042 -0.75843 2.42904 -2.83162 0.35585 0.97134 3.06308 -1.16424 -1.13178 0.95995 3.01582 3.08985 -1.10160 0.95427 -0.96441 -3.04174 1.08791 -3.08232 1.12353 -1.03001 1.17766 -0.89967 -3.05321 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 0.00000 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 0.00000 -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 -0.00000 -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 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2.78485 2.79172 2.78782 2.62769 2.29547 2.30862 2.31666 2.83756 2.82527 2.74063 2.79971 2.61552 2.60315 2.59522 1.91653 2.85261 2.86325 1.93740 1.93547 2.58285 1.91123 2.88468 2.90717 2.05929 2.93069 2.90178 2.07164 2.06517 2.06065 2.92760 2.06756 2.07085 2.06345 2.06828 2.92314 2.89610 2.89085 2.07162 2.89868 2.07126 2.06600 2.06063 2.06077 2.87939 2.06665 2.07241 2.06026 2.06352 1.71160 1.81658 1.83109 2.02229 2.02246 2.00540 1.94343 1.91039 1.84095 1.81251 2.08092 2.03782 1.92282 2.09742 2.05189 2.06629 1.98468 1.91308 1.89993 1.90848 1.90920 1.84311 2.10556 2.03974 2.11889 1.68077 1.97142 1.91374 1.90566 2.00049 1.97329 1.96717 1.92002 1.85149 1.97924 1.89326 1.84370 1.77378 1.89489 1.93905 1.95260 1.99912 1.89977 1.95294 1.92944 1.87268 1.90669 1.93400 1.86605 2.00017 1.89921 1.87135 1.92833 1.89560 1.86355 2.18840 2.22988 1.86360 2.15375 2.14975 1.97765 1.93731 1.92037 1.90459 1.87957 1.90594 1.91589 1.93748 1.89909 1.91130 1.92022 1.92029 1.87424 1.93308 1.86933 1.86667 1.92930 1.95851 1.90372 1.94929 1.92577 1.92646 1.88094 1.91512 1.86379 1.91856 1.86416 1.85078 1.96716 1.95413 1.90331 2.15138 2.13101 1.99982 3.08822 1.00547 -1.10755 -1.76230 2.13961 -0.99631 1.23134 -3.06570 0.94409 -3.11144 -1.12530 1.29502 -2.92758 -0.83903 -0.66407 1.39652 -2.79812 1.34390 -1.74626 -2.93035 0.26267 -3.07830 -1.08961 1.12834 -0.65162 1.33707 -2.72816 -0.37888 2.70967 -2.82506 0.26349 1.29310 -1.64318 -1.45582 1.89108 0.20714 -3.00099 2.95288 -0.25525 -0.96895 1.13613 -3.10807 1.17305 -3.00505 -0.96607 -3.10212 -0.99704 1.04194 0.97492 3.11435 -1.14059 -1.16961 0.96982 2.99806 3.10296 -1.04080 0.98745 0.07441 -3.11367 3.00128 -0.18679 0.76964 -1.24896 2.86173 -1.27225 2.99233 0.81984 2.77689 0.75829 -1.41420 -0.89594 1.23350 -3.02083 0.95197 3.08140 -1.17293 -3.08203 -0.95259 1.07626 0.62819 2.79659 -1.47705 -1.56787 0.60053 2.61008 2.67300 -1.44179 0.56776 -2.59354 0.61441 -0.37260 2.83535 1.69851 -1.37672 -0.60994 -2.76280 1.48185 -2.75236 1.37796 -0.66057 1.47932 -0.67354 -2.71207 -0.95064 1.16495 -3.07441 -3.02940 -0.91381 1.13001 1.15069 -3.01690 -0.97308 0.93836 -1.13070 3.02309 3.04146 0.97240 -1.15700 -1.16218 3.05195 0.92255 1.35529 -1.74042 -0.75843 2.42903 -2.83163 0.35584 0.97135 3.06308 -1.16424 -1.13178 0.95995 3.01582 3.08985 -1.10160 0.95427 -0.96440 -3.04174 1.08791 -3.08232 1.12353 -1.03001 1.17766 -0.89967 -3.05321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.880571e-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 R48 R49 1 1 1 1 2 3 4 5 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 21 21 21 21 22 22 22 23 23 24 24 24 25 25 2 6 7 8 10 19 20 26 15 16 19 14 19 13 20 27 23 25 28 29 26 30 16 17 31 18 20 32 33 34 18 35 36 37 38 22 23 26 39 24 40 41 42 43 25 44 45 46 47 1.749 1.4737 1.4773 1.4752 1.3905 1.2147 1.2217 1.2259 1.5016 1.4951 1.4503 1.4815 1.3841 1.3775 1.3733 1.0142 1.5095 1.5152 1.0252 1.0242 1.3668 1.0114 1.5265 1.5384 1.0897 1.5509 1.5356 1.0963 1.0928 1.0905 1.5492 1.0941 1.0958 1.0919 1.0945 1.5469 1.5325 1.5298 1.0963 1.5339 1.0961 1.0933 1.0904 1.0905 1.5237 1.0936 1.0967 1.0902 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 6 6 7 1 15 15 16 2 2 14 13 13 20 23 23 23 25 25 28 11 11 26 10 10 10 16 16 17 9 9 9 18 18 20 9 9 9 14 14 33 14 14 14 18 18 35 15 15 15 17 17 37 3 3 9 4 4 11 22 22 22 23 23 26 21 21 21 24 24 40 12 12 12 21 21 42 22 22 22 25 25 44 12 12 12 24 24 46 5 5 13 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 6 7 8 7 8 8 10 16 19 19 14 19 19 20 27 27 25 28 29 28 29 29 26 30 30 16 17 31 17 31 31 18 20 32 20 32 32 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 9 10 10 11 15 15 23 26 39 26 39 39 24 40 41 40 41 41 21 42 43 42 43 43 25 44 45 44 45 45 24 46 47 46 47 47 13 21 21 98.0676 104.0826 104.9137 115.8688 115.8783 114.9008 111.3506 109.4571 105.4786 103.849 119.228 116.7586 110.1694 120.1731 117.5649 118.3896 113.7138 109.6115 108.8578 109.3476 109.3892 105.6024 120.6394 116.8686 121.4037 96.301 112.9541 109.649 109.1862 114.6195 113.0612 112.7106 110.0093 106.0824 113.4018 108.4757 105.636 101.6303 108.5691 111.0993 111.8758 114.5409 108.849 111.8954 110.5488 107.2966 109.2454 110.81 106.9168 114.6012 108.817 107.2205 110.4853 108.6096 106.7737 125.386 127.7627 106.7764 123.4009 123.1719 113.311 110.9996 110.0291 109.1253 107.6917 109.2024 109.7722 111.0094 108.8096 109.5096 110.0208 110.0244 107.3862 110.7576 107.1045 106.9525 110.5407 112.2144 109.0753 111.6861 110.3388 110.3778 107.7701 109.7281 106.7871 109.9254 106.8088 106.0418 112.7098 111.9632 109.0514 123.2653 122.0981 114.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 6 7 8 1 1 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 2 2 2 19 19 19 2 2 14 14 20 20 27 27 13 13 27 27 25 25 25 28 28 28 29 29 29 23 23 23 28 28 28 29 29 29 11 11 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 9 9 9 20 20 20 32 32 32 9 9 18 18 32 32 14 14 14 35 35 35 36 36 36 23 23 23 26 26 26 39 39 39 22 22 22 26 26 26 39 39 39 22 22 23 23 39 39 21 21 21 40 40 40 41 41 41 22 22 22 44 44 44 45 45 1 1 1 2 2 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 2 2 2 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 14 14 14 14 14 14 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 10 10 10 14 19 18 20 32 18 20 32 14 33 34 14 33 34 3 10 3 10 16 17 31 16 17 31 3 9 3 9 26 30 26 30 4 15 4 15 21 42 43 21 42 43 21 42 43 24 46 47 24 46 47 24 46 47 5 21 5 21 9 33 34 9 33 34 9 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 4 11 4 11 4 11 15 37 38 15 37 38 15 37 38 24 40 41 24 40 41 24 40 41 12 42 43 12 42 43 12 42 43 5 13 5 13 5 13 25 44 45 25 44 45 25 44 45 12 46 47 12 46 47 12 46 176.9414 57.6084 -63.4585 -100.9725 122.5908 -57.0844 70.5505 -175.6517 54.0923 -178.2728 -64.475 74.1993 -167.7379 -48.0727 -38.0484 80.0145 -160.3203 76.9998 -100.0536 -167.8966 15.0499 -176.3733 -62.4299 64.6495 -37.3351 76.6083 -156.3123 -21.7086 155.2527 -161.8642 15.0971 74.0894 -94.1478 -83.4126 108.3501 11.8682 -171.944 169.188 -14.6242 -55.5171 65.0952 -178.0796 67.2106 -172.1771 -55.3519 -177.7388 -57.1265 59.6987 55.8591 178.4393 -65.3508 -67.0135 55.5667 171.7766 177.7867 -59.6331 56.5769 4.2629 -178.4001 171.9611 -10.7019 44.0972 -71.5602 163.9653 -72.8945 171.4481 46.9736 159.1042 43.4468 -81.0277 -51.3334 70.6744 -173.081 54.5436 176.5514 -67.204 -176.5873 -54.5795 61.6651 35.9926 160.2326 -84.6287 -89.8322 34.4078 149.5466 153.1516 -82.6084 32.5303 -148.5993 35.2029 -21.3486 162.4536 97.3174 -78.8804 -34.9468 -158.2967 84.9039 -157.6986 78.9515 -37.8479 84.7588 -38.591 -155.3904 -54.4677 66.747 -176.1508 -173.5721 -52.3574 64.7448 65.9299 -172.8554 -55.7532 53.764 -64.7844 173.2101 174.2626 55.7142 -66.2913 -66.5879 174.8637 52.8582 77.653 -99.7186 -43.4548 139.1736 -162.24 20.3884 55.654 175.5013 -66.7059 -64.8463 55.0011 172.7939 177.0355 -63.1171 54.6757 -55.2563 -174.2788 62.3324 -176.6042 64.3734 -59.0154 67.4751 -51.5473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 499 A 499 A 499 899 499 103 103 2692.9054959021 47 47 47 1.00e+00 60 F 0.000000 1.749045 0.000000 3.991588 2.798717 0.000000 7.758743 6.201148 5.410882 0.000000 8.176682 7.138325 6.564001 3.421728 0.000000 1.473679 2.440155 4.792701 8.583790 9.381747 0.000000 1.477316 2.549322 4.885824 7.759444 7.717063 2.500794 0.000000 1.475248 2.561962 3.700238 8.180955 8.387888 2.499172 2.488793 0.000000 4.818871 3.535508 2.370469 3.589679 4.204006 5.918482 5.042956 4.846375 0.000000 2.600692 1.390515 2.334597 5.232029 5.833978 3.693523 2.929024 3.000428 2.275462 0.000000 7.506225 6.166516 4.703631 2.285981 2.747158 8.588152 7.559788 7.528596 2.719556 4.928883 0.000000 12.383139 11.291635 10.620315 6.187032 4.260685 13.535847 11.825558 12.646317 8.314756 10.038114 6.107205 0.000000 8.722627 7.437924 6.064978 2.752998 2.282358 9.846192 8.640560 8.753822 4.011849 6.165563 1.377525 4.857870 0.000000 3.562792 2.477970 3.515339 4.471207 4.813348 4.613070 3.300725 4.218973 2.342142 1.481541 4.480205 8.924289 5.543079 0.000000 5.644559 4.071109 2.992527 2.429666 4.271578 6.502911 5.922225 5.907448 1.501575 3.095889 2.431666 8.026406 3.725500 2.896718 0.000000 4.598799 3.587411 3.493852 3.886441 3.620690 5.819094 4.375101 4.839862 1.495068 2.240897 3.261713 7.860386 4.266765 1.526509 2.446539 0.000000 4.499497 3.083552 4.059841 3.707234 4.957081 5.196087 4.365624 5.361028 2.906719 2.517822 4.484267 8.738144 5.503393 1.538410 2.608764 2.498096 0.000000 5.213851 3.536899 3.499030 2.883138 5.052054 5.828083 5.445181 5.842297 2.541261 2.955371 3.781862 8.693150 4.925089 2.558191 1.550855 2.931454 1.549220 0.000000 3.657140 2.362668 1.214709 4.729372 5.595725 4.663759 4.218991 3.629076 1.450278 1.384073 4.104273 9.744966 5.433474 2.350463 2.349552 2.318737 3.064192 2.800319 0.000000 6.990027 5.487780 4.398169 1.221671 3.201240 7.921017 7.068881 7.246755 2.488091 4.398964 1.373331 6.589506 2.384387 3.834784 1.535558 3.014999 3.439527 2.579687 3.727531 0.000000 10.460946 9.320861 8.314506 4.397882 2.415811 11.648563 10.094855 10.573967 6.082449 8.014866 3.735538 2.503443 2.438819 7.105009 5.889411 5.862356 7.064610 6.827209 7.532214 4.478141 0.000000 10.962580 9.994750 8.892881 5.710294 3.145571 12.251254 10.550026 10.916535 6.718409 8.630624 4.560427 2.922726 3.342729 7.812030 6.824000 6.442986 8.037070 7.893804 8.136515 5.553717 1.546860 0.000000 10.909774 9.789630 9.169041 4.789895 2.831097 12.045487 10.390312 11.199576 6.850308 8.546072 4.747416 1.509534 3.605202 7.432827 6.555833 6.387862 7.241177 7.204463 8.270417 5.151461 1.532549 2.537827 0.000000 12.457047 11.493672 10.413048 6.931234 4.501582 13.743353 11.992272 12.429644 8.235391 10.136484 5.990212 2.488167 4.694047 9.264284 8.266963 7.933035 9.421368 9.285420 9.660497 6.925691 2.539101 1.533915 2.952552 0.000000 12.822300 11.864670 11.095791 7.183303 4.730453 14.067820 12.227833 12.951238 8.807042 10.549226 6.661847 1.515164 5.389037 9.506602 8.746179 8.317333 9.545451 9.558558 10.234878 7.373169 2.968757 2.530196 2.532605 1.523706 0.000000 8.955731 7.796401 6.830817 3.256874 1.225924 10.134007 8.645580 9.081426 4.565581 6.489838 2.384269 3.824086 1.366787 5.618006 4.431315 4.359076 5.634485 5.404435 6.013672 3.109435 1.529773 2.520697 2.472619 3.882615 4.337571 0.000000 6.998892 5.794435 4.164327 3.164643 3.068046 8.160668 7.092738 6.860296 2.259701 4.503338 1.014184 6.704887 2.054053 4.256109 2.533215 2.901507 4.586840 4.000108 3.601251 2.058901 4.268151 4.799789 5.367195 6.294820 7.077501 2.901300 0.000000 12.927658 11.743473 10.911094 6.279893 4.823658 14.047107 12.458853 13.176624 8.670418 10.503012 6.279444 1.025227 4.977929 9.442982 8.255260 8.370580 9.160286 8.956388 10.109087 6.758061 2.767463 3.313587 2.090137 2.746238 2.091910 4.169004 6.951394 0.000000 12.747641 11.679549 11.219855 6.647661 4.796057 13.863734 12.108166 13.106098 8.886764 10.471097 6.817982 1.024209 5.643488 9.267047 8.560486 8.319843 9.010619 9.076001 10.288930 7.154481 3.383946 3.850807 2.080180 3.374809 2.091674 4.544202 7.443701 1.632463 0.000000 9.546290 8.200206 6.623392 3.151385 3.183344 10.627373 9.547060 9.539990 4.759793 6.969818 2.044448 4.899905 1.011381 6.428259 4.320054 5.189745 6.287435 5.535484 6.126899 2.958626 2.592692 3.497219 3.845774 4.655998 5.452872 2.081244 2.727837 4.814396 5.747707 0.000000 3.391516 2.800852 4.382450 5.322444 5.213347 4.465500 2.693028 4.199506 3.323153 2.113818 5.349355 9.241834 6.292575 1.089728 3.963687 2.214433 2.206261 3.523616 3.254178 4.770913 7.597262 8.220711 7.787930 9.630802 9.769753 6.170890 5.102257 9.850269 9.504505 7.228671 0.000000 6.018183 4.409571 2.741372 2.946606 5.101042 6.768309 6.526395 6.141099 2.090104 3.612742 2.798178 8.664510 4.107898 3.776538 1.096263 3.370920 3.485191 2.164370 2.569140 2.113564 6.441782 7.355165 7.242804 8.779504 9.375478 5.058141 2.850523 8.792231 9.260563 4.496543 4.865335 0.000000 4.551748 3.916069 3.789909 4.825638 3.893764 5.918144 4.223639 4.558644 2.114271 2.578125 3.804769 8.128990 4.692254 2.183503 3.381585 1.092843 3.464672 3.983388 2.710570 3.882612 6.124150 6.448249 6.719961 7.940023 8.394988 4.687650 3.216225 8.707080 8.617445 5.633680 2.500409 4.180779 0.000000 5.585183 4.532724 4.406486 3.280842 2.621114 6.762681 5.220603 5.907589 2.144314 3.247852 2.824025 6.818041 3.577121 2.214060 2.610786 1.090452 2.702488 3.115057 3.272564 2.598450 4.924243 5.602289 5.338406 7.051230 7.336078 3.450507 2.724298 7.345290 7.247841 4.547570 2.753225 3.641147 1.775782 0.000000 4.263726 2.925667 4.498138 4.588425 5.996448 4.680097 4.163202 5.352455 3.824207 2.869989 5.539912 9.668029 6.568599 2.178390 3.504425 3.457338 1.094105 2.171301 3.644584 4.433297 8.097626 9.098365 8.187299 10.461376 10.521923 6.694240 5.641159 10.090466 9.876204 7.323810 2.526550 4.222799 4.321804 3.749490 0.000000 5.366406 4.096658 5.009006 3.431653 4.394158 6.102993 4.991446 6.247111 3.458940 3.428302 4.453509 7.937728 5.243467 2.137769 3.074351 2.757142 1.095846 2.192544 3.947387 3.419349 6.483710 7.515983 6.467650 8.822019 8.802230 5.150423 4.706553 8.396528 8.127536 6.053051 2.520571 4.066092 3.705967 2.533607 1.759462 0.000000 6.207247 4.529581 4.475181 2.463435 5.182233 6.715199 6.384287 6.907005 3.441756 4.031310 3.993863 8.412446 4.955130 3.474529 2.165614 3.776302 2.185506 1.091932 3.860535 2.639261 6.717557 7.938690 6.968149 9.239007 9.417168 5.418740 4.455401 8.596544 8.741455 5.452935 4.343254 2.633901 4.863018 3.694204 2.638477 2.417273 0.000000 4.847277 3.101245 3.079130 3.801220 6.075141 5.259917 5.347255 5.469452 2.960660 2.896845 4.553763 9.749148 5.787374 2.993685 2.146642 3.589320 2.163371 1.094486 2.695866 3.434088 7.820649 8.853222 8.264964 10.266605 10.600825 6.387391 4.656204 9.982236 10.151448 6.330981 3.932690 2.297751 4.537891 4.008253 2.356785 3.048168 1.754996 0.000000 11.038510 9.791361 8.573305 4.430142 3.270519 12.176226 10.787076 11.130456 6.462495 8.516364 3.875417 2.792612 2.510400 7.691335 6.092480 6.464756 7.525722 7.077096 7.902009 4.610288 1.096254 2.169267 2.157694 2.818728 3.383197 2.162541 4.517486 2.638270 3.717606 2.223143 8.289234 6.489680 6.812648 5.575828 8.548372 7.000233 6.867929 8.019907 0.000000 10.453552 9.622182 8.732334 5.927569 2.865213 11.783061 9.933463 10.411566 6.519943 8.252330 4.726041 3.339837 3.704243 7.391549 6.811072 6.039020 7.764059 7.818114 7.894071 5.677419 2.165052 1.096066 2.819808 2.169207 2.817355 2.682810 4.824817 3.979865 4.100284 4.114937 7.677540 7.452376 5.916366 5.214957 8.809549 7.226503 7.964433 8.789223 3.063789 0.000000 10.883315 9.917444 8.545738 5.838972 3.554545 12.187508 10.590571 10.705180 6.523489 8.542859 4.341395 3.907172 3.195855 7.895308 6.705844 6.445073 8.205780 7.930906 7.906251 5.512652 2.172004 1.093279 3.479744 2.167171 3.474479 2.792403 4.446645 4.130153 4.877642 3.225615 8.386075 7.108043 6.391816 5.733843 9.291864 7.818806 8.050177 8.813407 2.468098 1.764299 0.000000 10.441660 9.446161 9.074569 5.042835 2.544614 11.604953 9.799340 10.768158 6.710179 8.207345 4.958763 2.106182 3.991614 7.016651 6.576578 6.024889 6.940947 7.133036 8.086738 5.310434 2.170363 2.823133 1.090437 3.354139 2.782909 2.674826 5.459095 2.956518 2.366478 4.459920 7.233881 7.382383 6.270687 4.964052 7.861847 6.115543 6.991992 8.213766 3.065789 2.666291 3.824212 0.000000 10.865728 9.639085 9.105372 4.281992 3.141624 11.907175 10.387816 11.264167 6.830161 8.473062 4.745047 2.104255 3.717781 7.320817 6.313959 6.426034 6.906452 6.801712 8.216343 4.883039 2.191267 3.499435 1.090514 3.923526 3.441408 2.786914 5.511343 2.364574 2.380471 3.900634 7.721965 6.986873 6.921620 5.363596 7.790979 6.090571 6.417173 7.859473 2.478665 3.837872 4.329165 1.776379 0.000000 12.890275 12.036259 10.929855 7.838042 5.189191 14.226608 12.396104 12.775459 8.801970 10.659671 6.696300 3.422080 5.466457 9.839595 8.984429 8.465342 10.135056 10.056757 10.191927 7.721840 3.490443 2.171413 3.934940 1.093627 2.129517 4.679152 6.865747 3.734056 4.191444 5.465880 10.153175 9.493197 8.340397 7.644683 11.184258 9.568594 10.092836 11.019614 3.824499 2.478200 2.528005 4.155183 4.953215 0.000000 13.046010 11.986376 10.726426 7.070204 5.097759 14.299232 12.674989 13.000380 8.623733 10.641525 6.183363 2.788807 4.832163 9.824819 8.527228 8.485780 9.884829 9.589559 10.056494 7.126311 2.840895 2.174188 3.382060 1.096670 2.156961 4.264105 6.563034 2.626474 3.716465 4.560651 10.283469 8.930117 8.569230 7.618278 10.928911 9.318823 9.471169 10.539670 2.680369 3.076837 2.477013 4.044699 4.169522 1.758263 0.000000 13.907840 12.943014 12.156408 8.118806 5.806449 15.147955 13.300405 14.040889 9.876407 11.632358 7.668685 2.107068 6.362875 10.578848 9.774022 9.402642 10.578446 10.572596 11.309009 8.370061 3.942683 3.493285 3.438702 2.189286 1.090242 5.372589 8.108676 2.364859 2.390407 6.329291 10.834385 10.377402 9.484641 8.414631 11.540912 9.810910 10.382422 11.616420 4.175494 3.836859 4.326539 3.744039 4.203212 2.526083 2.478740 0.000000 12.461455 11.619379 11.053748 7.387981 4.593052 13.728729 11.763001 12.614115 8.733192 10.312274 6.845813 2.098220 5.683061 9.219735 8.797562 8.075534 9.355744 9.541679 10.122653 7.519279 3.360490 2.821582 2.770821 2.181436 1.091969 4.482653 7.178692 2.949122 2.360121 5.927854 9.367543 9.519568 8.071382 7.101334 10.307031 8.581634 9.471309 10.598543 4.039238 2.669404 3.827226 2.574578 3.733463 2.481638 3.078074 1.777140 0.000000 C13H21N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2333999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5182,-1.1593,.0017;4.433,.1791,-.2985;3.1555,1.4999,1.8125;-1.3398,2.3008,-1.0907;-2.6438,-.7562,-.2766;6.7305,-.5829,-.6063;4.9061,-2.2889,-.7274;5.5418,-1.3071,1.4693;1.1408,.6421,.9045;3.1407,-.1124,.1241;-1.4753,1.3792,.9969;-6.79,-.6233,-1.2487;-2.8356,1.1735,.927;2.1259,-.516,-.877;.7334,1.8339,.0871;.9542,-.6026,.0976;1.8389,.5812,-1.9164;1.5164,1.9407,-1.2473;2.5797,.7476,1.0522;-.791,1.8482,-.0975;-4.8723,.0329,.2207;-5.3681,-.9795,1.2799;-5.2994,-.3928,-1.1882;-6.8837,-1.1902,1.1722;-7.2936,-1.6249,-.2294;-3.3444,.1064,.241;-.9595,.8699,1.7063;-7.2813,.2674,-1.121;-7.0378,-.9421,-2.1899;-3.429,1.9306,1.2395;2.413,-1.466,-1.3273;.9654,2.7145,.6975;1.041,-1.4651,.7631;-.0281,-.6201,-.3755;2.692,.7043,-2.5904;.9965,.2386,-2.5278;.958,2.5812,-1.9331;2.4578,2.4552,-1.0303;-5.294,1.0202,.4425;-4.8455,-1.9314,1.1309;-5.1104,-.6183,2.2791;-4.8183,-1.3309,-1.4668;-5.0641,.3644,-1.9368;-7.2103,-1.9654,1.871;-7.4172,-.2719,1.4459;-8.3753,-1.6833,-.3526;-6.8511,-2.5844,-.5052; 0.5164724 0.0671478 0.0651384 1 -1706.50229500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.44D+02 2.89D+00. AX will form 48 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.37D+01 9.63D-01. 142 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.71D-01 5.50D-02. 141 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.50D-03 5.64D-03. 141 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.25D-06 3.54D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 7.68D-09 1.53D-05. 22 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 7.32D-12 2.65D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 7.37D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-15 Solved reduced A of dimension 835 with 144 vectors. Isotropic polarizability for W= 0.000000 250.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9626.200S 2021-10-17T00:07:23.000 -89.11408 -19.20320 -19.14362 -19.13875 -19.13689 -19.12298 -19.12275 -19.12266 -14.47719 -14.41341 -14.41274 -14.40364 -14.36119 -10.32000 -10.31520 -10.30763 -10.26603 -10.26236 -10.24402 -10.23352 -10.23268 -10.22253 -10.21235 -10.20997 -10.19354 -10.19266 -8.13309 -6.09934 -6.09693 -6.09687 -1.13423 -1.08409 -1.08055 -1.05083 -1.03869 -1.02800 -1.00049 -0.97501 -0.97258 -0.96982 -0.87343 -0.85320 -0.83145 -0.80611 -0.79645 -0.76080 -0.70807 -0.70258 -0.67985 -0.65135 -0.63844 -0.62627 -0.62301 -0.60986 -0.59165 -0.58526 -0.56166 -0.54639 -0.54544 -0.52706 -0.52162 -0.51878 -0.50002 -0.49615 -0.48803 -0.47671 -0.46740 -0.46289 -0.45802 -0.45159 -0.44632 -0.44419 -0.43678 -0.43138 -0.43012 -0.42329 -0.41886 -0.41421 -0.41000 -0.40181 -0.39755 -0.39539 -0.38717 -0.37391 -0.36447 -0.35865 -0.35194 -0.35063 -0.34060 -0.33554 -0.33106 -0.32972 -0.32958 -0.29514 -0.29454 -0.29230 -0.28520 -0.27806 -0.27583 -0.27013 -0.26309 -0.25234 -0.24122 -0.00883 -0.00361 0.01626 0.02995 0.05493 0.06486 0.08123 0.08480 0.09565 0.09841 0.10772 0.11037 0.11841 0.12121 0.12390 0.12782 0.12865 0.13235 0.13487 0.13915 0.14524 0.15116 0.15456 0.15820 0.16077 0.16634 0.17147 0.17286 0.18134 0.18497 0.18805 0.19841 0.20093 0.20282 0.20665 0.21460 0.21869 0.23567 0.23768 0.24181 0.24450 0.25422 0.26192 0.27357 0.27788 0.29033 0.32045 0.33064 0.35044 0.36148 0.37082 0.37627 0.38472 0.40235 0.41673 0.42459 0.46792 0.48337 0.48972 0.49818 0.50155 0.50716 0.51395 0.51744 0.52985 0.53259 0.54589 0.56048 0.57402 0.57605 0.58165 0.59242 0.60212 0.60596 0.61424 0.61486 0.62172 0.62772 0.63210 0.64083 0.64614 0.65308 0.66165 0.66281 0.67449 0.67494 0.68295 0.68508 0.69951 0.70596 0.71356 0.71836 0.72220 0.75173 0.75587 0.75881 0.76772 0.77249 0.78602 0.78708 0.79194 0.79616 0.80007 0.80482 0.81007 0.81597 0.82164 0.82525 0.83143 0.83819 0.84070 0.84410 0.85280 0.85543 0.86184 0.86754 0.87738 0.88159 0.88959 0.89083 0.89655 0.90731 0.91475 0.92011 0.92353 0.92656 0.92710 0.93555 0.93817 0.95034 0.97288 0.99496 0.99938 1.01184 1.02451 1.02822 1.03344 1.04009 1.04225 1.04375 1.05110 1.06598 1.06847 1.07041 1.07576 1.09121 1.10407 1.11282 1.12948 1.14352 1.14666 1.16133 1.17892 1.18156 1.18706 1.19967 1.21262 1.21615 1.23226 1.23577 1.24523 1.26558 1.28359 1.30431 1.31211 1.32739 1.33690 1.34594 1.35391 1.36106 1.38467 1.41311 1.42096 1.43265 1.45353 1.46518 1.47518 1.48633 1.50068 1.51372 1.52338 1.54000 1.54782 1.56995 1.57868 1.58688 1.60192 1.61690 1.64097 1.65001 1.67150 1.68088 1.69238 1.69813 1.71057 1.72541 1.73026 1.73522 1.74745 1.75959 1.76059 1.76879 1.76958 1.77697 1.78268 1.78688 1.79552 1.80059 1.80746 1.81065 1.81204 1.81449 1.81933 1.82969 1.83194 1.83555 1.83987 1.84322 1.85628 1.86185 1.86502 1.87117 1.87853 1.88542 1.88584 1.89559 1.90622 1.91435 1.92193 1.92615 1.93806 1.94436 1.95542 1.95897 1.96340 1.97099 1.97846 1.98682 2.00960 2.02307 2.02869 2.04372 2.05542 2.06541 2.07977 2.08339 2.09673 2.10367 2.10735 2.10826 2.11246 2.11361 2.12629 2.12940 2.14508 2.14599 2.15598 2.16195 2.18075 2.18524 2.19814 2.20789 2.22643 2.23146 2.24434 2.24956 2.26161 2.27059 2.27767 2.29310 2.30882 2.31773 2.32178 2.32239 2.32651 2.33182 2.33726 2.34713 2.35596 2.36326 2.37685 2.38638 2.38924 2.40224 2.40917 2.44171 2.45236 2.45746 2.46816 2.47402 2.47686 2.49136 2.50273 2.51079 2.53545 2.54505 2.54869 2.55844 2.56264 2.57097 2.58573 2.59740 2.60176 2.62497 2.63567 2.65013 2.65931 2.66694 2.68512 2.70058 2.70847 2.70959 2.71477 2.72885 2.74723 2.75204 2.76627 2.77831 2.78328 2.79387 2.79927 2.80344 2.80840 2.81398 2.82273 2.82616 2.83198 2.83603 2.84667 2.85623 2.86372 2.87548 2.87614 2.89996 2.91527 2.91952 2.93365 2.94679 2.95888 2.96384 2.97469 2.98320 3.02261 3.03520 3.07444 3.09771 3.11570 3.16878 3.18441 3.19738 3.24448 3.26814 3.27303 3.27868 3.30072 3.31653 3.33691 3.37062 3.38704 3.40409 3.42645 3.44423 3.46857 3.48071 3.48685 3.49113 3.51093 3.51645 3.52986 3.54893 3.69606 3.79831 3.92181 3.99559 4.06250 4.07391 4.11173 4.15255 4.16685 4.18371 4.21347 4.26285 4.32502 4.34357 4.37885 4.43943 4.51586 4.53462 4.59224 4.62161 4.67785 4.69940 4.76235 4.77414 4.78473 4.84251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O N N N N N 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 H H H H H H 1.199800 -0.478285 -0.544405 -0.538171 -0.540441 -0.591599 -0.603273 -0.595082 -0.519668 -0.200634 -0.385816 -0.483679 -0.399237 0.039283 -0.032908 -0.088328 -0.174529 -0.216359 0.722210 0.598661 -0.176169 -0.185476 -0.085087 -0.209557 -0.095236 0.643983 0.315208 0.371353 0.380032 0.317163 0.134168 0.168908 0.139970 0.146295 0.123222 0.123447 0.130715 0.124576 0.148756 0.137198 0.140388 0.190191 0.187475 0.152830 0.142415 0.181905 0.183786 -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 S O O O O O O O N N N N N C C C C C C C C C C C C C 1.199800 -0.478285 -0.544405 -0.538171 -0.540441 -0.591599 -0.603273 -0.595082 -0.519668 -0.200634 -0.070607 0.267707 -0.082074 0.173451 0.136000 0.197937 0.072139 0.038932 0.722210 0.598661 -0.027413 0.092109 0.292579 0.085688 0.270455 0.643983 -0.00000 294.958 0.444 228.740 -0.624 7.928 229.224 301.268 1.307 274.070 1.389 15.903 281.956 -7.9904 -0.0015 -0.0012 -0.0007 3.5392 11.4989 15.1628 22.6683 34.9742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1499 22.3113 34.9071 43.0548 46.2232 53.3474 55.7887 81.8186 91.9525 95.1581 121.7464 152.8530 163.0457 170.1228 215.2812 231.2003 238.3311 263.5208 282.4985 287.4610 311.4851 341.5993 349.5933 360.2863 372.9483 403.3320 405.0564 430.0654 442.2097 455.5828 487.8524 509.4191 521.3728 533.4546 537.1579 544.8528 559.4589 598.0351 606.6875 621.9298 651.2620 696.4960 712.3027 737.2645 778.4650 790.3969 800.1133 811.5646 815.9865 829.5313 843.5598 857.9776 868.6706 905.1734 909.2963 917.1643 936.3629 949.9601 963.6305 978.7364 1005.7273 1029.1406 1031.5697 1032.8074 1046.7159 1053.6795 1057.5652 1070.3621 1081.0557 1085.4957 1096.8493 1135.2624 1146.2248 1166.3400 1181.8898 1196.9404 1201.2199 1234.4034 1235.9460 1239.8603 1244.3081 1252.1111 1281.5875 1289.3404 1305.8995 1321.0357 1323.5360 1331.8462 1337.1678 1351.6953 1352.9464 1367.9366 1372.2281 1378.8534 1387.1669 1399.0637 1400.9391 1407.9176 1431.7156 1438.5911 1453.0384 1488.6447 1496.5506 1499.7858 1501.5396 1503.7692 1518.4630 1519.9380 1520.6691 1534.0570 1662.9215 1753.6710 1790.3888 1818.5439 3056.4315 3059.1769 3062.2091 3063.7318 3070.2306 3073.9158 3089.9126 3106.1632 3108.9449 3116.5646 3117.5065 3121.1506 3131.2169 3146.5351 3156.1813 3172.2589 3180.0122 3442.8905 3496.3421 3576.1714 3618.1745 5.7093 7.0636 11.6662 6.1513 5.2393 4.1920 8.6933 9.5399 4.5337 5.9085 7.3393 5.0806 4.9672 5.9661 3.4125 1.8842 9.0083 3.0743 4.3139 8.7626 4.1457 4.0677 3.7381 2.7240 4.8873 3.4252 1.2001 5.8583 3.2255 2.9863 8.9916 4.1389 8.0293 1.6387 9.2647 9.5616 2.3487 7.1400 3.6764 1.9812 7.8029 5.3501 5.6974 4.3523 3.1948 4.3437 3.2040 3.6264 1.7252 3.0021 3.3804 3.1781 2.5836 2.5307 2.2019 1.8312 2.9167 1.7860 2.9542 2.5726 10.1734 3.4845 2.8337 2.4627 2.8007 2.6248 2.1654 1.9164 2.1180 2.5114 3.8140 2.4877 1.1358 1.9981 2.4982 1.9337 2.1327 1.7704 7.4817 1.2902 2.1818 15.9839 1.2942 1.5816 1.2648 1.4144 1.3933 1.6256 1.3664 1.5546 1.2378 1.7678 1.4234 1.3599 1.5456 1.3380 1.4100 1.3907 1.3017 1.3124 1.4150 1.0726 1.0889 1.0930 1.0913 1.0823 1.4404 1.0839 1.3111 1.6824 1.0709 10.2758 10.3957 12.6091 1.0685 1.0645 1.0774 1.0636 1.0813 1.0728 1.0635 1.1011 1.0685 1.0834 1.0723 1.0970 1.0993 1.0885 1.1073 1.1107 1.1106 1.0552 1.0946 1.0790 1.0796 0.0007 0.0021 0.0084 0.0067 0.0066 0.0070 0.0159 0.0376 0.0226 0.0315 0.0641 0.0699 0.0778 0.1017 0.0932 0.0593 0.3015 0.1258 0.2028 0.4266 0.2370 0.2797 0.2692 0.2083 0.4005 0.3283 0.1160 0.6384 0.3716 0.3652 1.2609 0.6328 1.2860 0.2747 1.5750 1.6724 0.4331 1.5045 0.7973 0.4515 1.9499 1.5291 1.7032 1.3938 1.1407 1.5988 1.2085 1.4073 0.6768 1.2171 1.4172 1.3784 1.1486 1.2217 1.0727 0.9076 1.5067 0.9496 1.6163 1.4519 6.0628 2.1744 1.7767 1.5478 1.8079 1.7170 1.4269 1.2936 1.4584 1.7435 2.7035 1.8890 0.8792 1.6014 2.0560 1.6322 1.8131 1.5894 6.7336 1.1686 1.9903 14.7645 1.2524 1.5491 1.2708 1.4543 1.4380 1.6989 1.4395 1.6735 1.3350 1.9490 1.5792 1.5233 1.7523 1.5431 1.6305 1.6242 1.5720 1.6002 1.7601 1.4005 1.4368 1.4486 1.4497 1.4419 1.9568 1.4753 1.7862 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