Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 391.67140639999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6864,-3.7232,4.1014;-6.7416,-4.843,1.5009;-1.6325,-3.164,.1631;-1.8969,-8.0871,.5675;-4.2493,-10.8582,2.6287;-2.5503,-10.5437,1.2667;-3.3589,-2.1035,2.0301;-2.0541,1.0569,1.9105;-4.878,-6.6817,2.9003;-4.3135,.0064,1.9951;-5.5434,.7011,2.6173;-4.9962,1.187,1.2715;-2.9435,.1731,2.6797;-4.4729,-1.4222,1.4525;-2.4122,-1.2815,2.7229;-3.2096,-3.4639,1.9038;-6.1454,-6.2904,3.4868;-7.0919,-5.3115,2.7461;-7.4351,-6.7985,2.8005;-3.9388,-4.3745,2.7128;-3.9562,-5.7741,2.4054;-2.3224,-3.9672,.9316;-2.9591,-6.2634,1.5044;-2.156,-5.3507,.7787;-4.6588,-8.0327,2.8049;-2.7923,-7.6616,1.3383;-3.6102,-8.5825,2.0363;-3.4434,-10.0005,1.9568;-1.4974,1.6101,2.5461;-1.4459,.4987,1.3286;-2.6084,1.6686,1.3286;-6.4764,.1393,2.5711;-5.3387,1.3483,3.4701;-4.4552,2.1329,1.2971;-5.5929,.9239,.3981;-2.9782,.6779,3.6451;-4.3204,-1.4159,.3732;-5.3745,-1.8679,1.8728;-2.4216,-1.6224,3.7581;-1.4917,-1.3307,2.1412;-5.6731,-6.329,4.4684;-7.5522,-4.3476,2.9634;-7.2894,-7.3484,1.8707;-8.2513,-7.0679,3.4708;-1.396,-5.7198,.0901;-5.3357,-8.6868,3.3545; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27 20 18 22 26 28 28 14 15 16 13 29 30 31 17 21 25 11 12 13 14 12 32 33 34 35 15 36 37 38 39 40 20 22 18 19 41 19 42 43 44 21 23 24 24 26 45 27 46 27 28 1.7063 1.3758 1.3083 1.2558 1.3552 1.2525 1.4279 1.4324 1.3743 1.471 1.01 1.01 1.01 1.4504 1.385 1.372 1.5435 1.5439 1.5405 1.5365 1.5319 1.09 1.09 1.09 1.09 1.5492 1.09 1.09 1.09 1.09 1.09 1.4196 1.4092 1.55 1.5468 1.09 1.5271 1.09 1.09 1.09 1.4331 1.4302 1.4019 1.4158 1.4179 1.09 1.4115 1.09 1.4157 1.43 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 13 13 13 29 29 30 17 17 21 11 11 12 12 13 10 10 12 12 32 10 10 11 11 34 8 8 8 10 10 15 7 7 7 10 10 37 7 7 7 13 13 39 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 43 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 16 29 30 31 30 31 31 21 25 25 13 14 13 14 14 32 33 32 33 33 34 35 34 35 35 10 15 36 15 36 36 10 37 38 37 38 38 13 39 40 39 40 40 20 22 22 18 19 41 41 41 17 19 42 42 42 43 44 43 44 44 16 21 21 20 23 23 16 24 24 24 26 26 23 45 45 27 46 46 23 27 27 26 28 28 6 27 27 115.9419 121.3254 122.7267 109.4714 109.4719 109.4708 109.4716 109.4711 109.4706 123.3168 115.6853 120.9369 118.7387 118.5645 121.2524 119.9693 110.4764 115.6568 115.6567 115.5875 115.5873 119.9999 115.6618 115.6614 115.5898 115.5893 120.0004 111.7375 111.7991 101.7803 102.4617 114.542 114.9012 102.6974 107.1041 107.1039 109.2578 109.2573 120.0005 107.3772 105.9147 105.9148 108.4889 108.489 120.0006 121.7865 119.0334 119.1739 120.7192 117.4247 88.6191 135.8329 138.5204 119.47 114.8978 89.2474 136.1404 139.3868 115.6404 115.6405 115.5204 115.5205 120.0002 116.3574 122.8238 120.694 124.8478 117.707 117.4378 121.2014 118.6346 120.1621 119.8574 119.5453 120.5951 120.8634 119.0689 120.0677 122.6873 117.1668 120.1459 119.3337 119.6129 121.0508 116.3761 120.2099 123.382 115.0072 122.0461 122.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 29 29 29 30 30 30 31 31 31 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 32 32 33 33 8 8 8 10 10 10 36 36 36 7 7 22 22 7 7 20 20 9 9 41 41 9 9 41 41 2 2 42 42 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 46 46 4 4 23 23 25 25 26 26 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 10 37 38 10 37 38 13 39 40 13 39 40 20 22 20 22 10 15 36 10 15 36 10 15 36 18 19 41 18 19 41 20 23 20 23 27 46 27 46 32 33 32 33 34 35 34 35 8 15 36 8 15 36 8 15 36 7 37 38 7 37 38 7 37 38 34 35 34 35 7 39 40 7 39 40 7 39 40 1 21 1 21 3 24 3 24 2 42 2 42 43 44 43 44 43 44 43 44 9 23 9 23 24 26 24 26 23 45 23 45 22 45 22 45 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5 6 -7.8145 107.2137 -122.842 173.0505 -71.9213 58.023 2.2886 118.0587 -113.4817 -178.5898 -62.8196 65.64 -79.0458 100.0373 101.8788 -79.038 143.6854 -102.131 21.0065 -96.3137 17.8699 141.0074 23.6857 137.8693 -98.9932 50.316 118.9176 -94.7998 -126.8653 -58.2637 88.0189 17.6473 -161.3396 -165.3144 15.6987 167.4515 -12.5488 -9.8024 170.1972 -142.5674 5.221 -3.7346 144.0539 -1.0752 146.7304 -146.3911 1.4144 -107.44 132.7226 7.6266 -37.5835 -157.4209 77.4831 110.6666 -9.1708 -134.2668 -131.5453 114.9972 -18.0884 159.1382 45.6808 -87.4048 10.4226 -103.0348 123.8796 147.5628 -0.0042 0.004 -147.563 -115.4368 130.5091 -1.3827 4.3576 -109.6965 118.4118 129.2173 15.1632 -116.7285 -15.4681 168.4814 165.45 -10.6005 0.7726 -179.7391 179.88 -0.6317 2.0091 -122.4809 126.8646 2.3746 -4.9738 142.7611 -128.0626 19.6723 4.7629 -142.5772 126.0296 -21.3105 21.419 -159.5916 -162.7927 16.1967 168.1996 -11.2727 -10.8636 169.6641 -174.6243 5.3762 5.8744 -174.1251 0.0855 -179.915 179.5522 -0.4483 -178.5099 0.9024 2.0218 -178.5659 -0.9708 -178.9861 179.0296 1.0143 -175.3862 2.5597 5.2031 -176.8509 -1.5909 178.3506 -179.4614 0.48 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 49 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00148 0.00198 0.00245 0.00637 0.00985 0.01085 0.01299 0.01561 0.01616 0.01811 0.01827 0.01864 0.01909 0.01938 0.01964 0.01979 0.01983 0.02054 0.02095 0.02167 0.02221 0.02488 0.02736 0.02768 0.02793 0.02977 0.03107 0.03276 0.03348 0.03598 0.03809 0.03874 0.04128 0.04443 0.04762 0.05078 0.05263 0.05645 0.05774 0.05811 0.05952 0.06194 0.07950 0.08169 0.08402 0.08501 0.09159 0.10114 0.10227 0.10290 0.10717 0.10978 0.11989 0.13022 0.14515 0.15132 0.15410 0.15815 0.15887 0.15998 0.16041 0.16133 0.17493 0.18092 0.19417 0.19608 0.21809 0.22066 0.22791 0.23083 0.23638 0.23888 0.24468 0.24694 0.24793 0.24946 0.25018 0.25079 0.25467 0.25979 0.26526 0.26804 0.27758 0.28080 0.28431 0.28791 0.29961 0.31621 0.33089 0.34033 0.34673 0.34757 0.34771 0.34798 0.34804 0.34813 0.34815 0.34815 0.34819 0.34840 0.34856 0.34861 0.34913 0.34982 0.35188 0.35771 0.36357 0.36661 0.37804 0.38584 0.39437 0.39840 0.41728 0.42073 0.43032 0.43953 0.44532 0.44819 0.45786 0.45989 0.46070 0.48128 0.48573 0.49031 0.50748 0.53865 0.56554 0.62199 0.67665 0.81626 0.83045 -2.46975957e-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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.32340 2.60120 2.58524 2.34442 2.38817 2.37096 2.78254 2.76640 2.63361 2.88619 1.93387 1.94181 1.93445 2.74693 2.64594 2.59381 2.85803 2.85327 2.86665 2.90308 2.84586 2.05128 2.05161 2.05376 2.05137 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2.02365 2.12551 2.12816 2.17811 2.04711 2.05686 2.05268 2.07884 2.15160 2.09500 2.14898 2.03907 2.08894 2.12599 2.06761 2.21780 2.01333 2.05183 2.07765 2.20597 1.99956 2.05713 2.02948 2.19599 2.22214 2.01043 2.05035 0.16776 2.26281 -1.91986 -2.74883 -0.65378 1.44674 -0.49931 1.52604 -2.64157 2.41412 -1.84372 0.27186 -1.10478 2.03902 2.29010 -0.84928 2.84502 -1.48064 0.67813 -1.36024 0.59728 2.75606 0.74585 2.70337 -1.42103 0.99813 2.18697 -1.55735 -1.98858 -0.79974 1.73913 0.39203 -2.80151 -2.90775 0.18190 2.90520 -0.21328 -0.08926 3.07544 -2.41228 0.08999 -0.05528 2.44698 0.01203 2.51848 -2.50364 0.00281 -2.33727 1.92041 -0.24973 -1.10435 -3.12986 0.98319 1.49317 -0.53234 -2.70247 -2.19787 2.02128 -0.08444 2.83859 0.77455 -1.33117 0.23918 -1.82486 2.35260 2.52536 0.00194 -0.01557 -2.53899 -1.43225 2.78237 0.68836 0.61473 -1.45383 2.73535 2.77959 0.71103 -1.38297 -0.19009 3.06573 2.94939 -0.07798 -0.04860 3.08059 3.09506 -0.05893 -0.00042 -2.44573 2.54503 0.09972 -0.04786 2.47835 -2.57562 -0.04942 -0.01064 -2.54353 2.50424 -0.02866 0.24435 -2.84503 -3.01810 0.17570 3.04856 -0.11153 -0.14127 2.98183 -3.06278 0.03966 0.09139 -3.08935 0.01347 -3.09028 -3.11077 0.06866 3.08952 -0.05403 -0.07001 3.06962 -0.08695 3.08917 3.03109 -0.07597 -2.99530 0.10811 0.14842 -3.03136 0.18818 -2.93057 -2.91576 0.24866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.404137e-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 R50 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27 20 18 22 26 28 28 14 15 16 13 29 30 31 17 21 25 11 12 13 14 12 32 33 34 35 15 36 37 38 39 40 20 22 18 19 41 19 42 43 44 21 23 24 24 26 45 27 46 27 28 1.7587 1.3765 1.3681 1.2406 1.2638 1.2547 1.4725 1.4639 1.3936 1.5273 1.0234 1.0276 1.0237 1.4536 1.4002 1.3726 1.5124 1.5099 1.517 1.5362 1.506 1.0855 1.0857 1.0868 1.0855 1.5303 1.089 1.0967 1.0959 1.0981 1.091 1.4072 1.4101 1.5042 1.522 1.0841 1.4894 1.0849 1.0852 1.0845 1.4225 1.4168 1.3665 1.4028 1.4957 1.0832 1.3646 1.0825 1.4536 1.5462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 13 13 13 29 29 30 17 17 21 11 11 12 12 13 10 10 12 12 32 10 10 11 11 34 8 8 8 10 10 15 7 7 7 10 10 37 7 7 7 13 13 39 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 43 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 16 29 30 31 30 31 31 21 25 25 13 14 13 14 14 32 33 32 33 33 34 35 34 35 35 10 15 36 15 36 36 10 37 38 37 38 38 13 39 40 39 40 40 20 22 22 18 19 41 41 41 17 19 42 42 42 43 44 43 44 44 16 21 21 20 23 23 16 24 24 24 26 26 23 45 45 27 46 46 23 27 27 26 28 28 6 27 27 111.584 122.9278 124.1154 111.4449 110.5855 111.4023 107.1355 107.6653 108.4387 123.7522 116.698 118.9658 118.6891 120.5786 122.5542 122.2728 106.8729 116.8176 118.1879 118.299 118.0481 114.7173 118.7899 116.9263 117.8091 118.496 114.2622 110.6002 108.8774 106.2434 102.7217 113.9612 114.4184 103.2987 109.7925 112.8749 112.3629 110.7101 107.8439 102.8238 111.8395 112.075 108.3496 113.9099 107.8163 122.7044 120.8852 116.4102 118.8693 118.153 115.2496 116.9947 117.1083 116.7691 116.7501 111.9722 119.5202 122.0522 117.3547 117.7014 116.0294 119.2692 115.3733 115.9468 121.7829 121.9345 124.7965 117.2905 117.8493 117.61 119.1088 123.2774 120.0347 123.1272 116.8301 119.6873 121.8105 118.4654 127.0707 115.3555 117.5614 119.0406 126.3929 114.5664 117.8651 116.2804 125.8211 127.3195 115.1893 117.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 29 29 29 30 30 30 31 31 31 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 32 32 33 33 8 8 8 10 10 10 36 36 36 7 7 22 22 7 7 20 20 9 9 41 41 9 9 41 41 2 2 42 42 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 46 46 4 4 23 23 25 25 26 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 10 37 38 10 37 38 13 39 40 13 39 40 20 22 20 22 10 15 36 10 15 36 10 15 36 18 19 41 18 19 41 20 23 20 23 27 46 27 46 32 33 32 33 34 35 34 35 8 15 36 8 15 36 8 15 36 7 37 38 7 37 38 7 37 38 34 35 34 35 7 39 40 7 39 40 7 39 40 1 21 1 21 3 24 3 24 2 42 2 42 43 44 43 44 43 44 43 44 9 23 9 23 24 26 24 26 23 45 23 45 22 45 22 45 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5 9.6121 129.6494 -109.9999 -157.4962 -37.4589 82.8918 -28.6082 87.4356 -151.3507 138.3187 -105.6375 15.5762 -63.2991 116.8273 131.2132 -48.6603 163.0077 -84.8346 38.8543 -77.936 34.2217 157.9107 42.7341 154.8918 -81.4192 57.1888 125.3043 -89.2292 -113.9371 -45.8217 99.6448 22.4613 -160.5148 -166.6017 10.4222 166.4561 -12.22 -5.114 176.2099 -138.2132 5.156 -3.1674 140.2018 0.6894 144.2983 -143.4482 0.1608 -133.9157 110.0314 -14.3083 -63.2748 -179.3278 56.3325 85.5524 -30.5006 -154.8403 -125.9285 115.8107 -4.8383 162.6391 44.3783 -76.2707 13.704 -104.5567 134.7943 144.6927 0.1114 -0.8918 -145.4731 -82.062 159.4181 39.4403 35.2217 -83.2981 156.7241 159.2591 40.7392 -79.2386 -10.8913 175.6535 168.9876 -4.4677 -2.7848 176.5047 177.3341 -3.3764 -0.0242 -140.1301 145.8195 5.7135 -2.7422 141.9987 -147.5723 -2.8314 -0.6095 -145.7335 143.4821 -1.6419 14.0005 -163.0083 -172.9245 10.0667 174.6693 -6.3901 -8.0945 170.8461 -175.4844 2.2726 5.2362 -177.0068 0.7716 -177.0603 -178.2342 3.934 177.0165 -3.0957 -4.0113 175.8765 -4.9817 176.9966 173.6687 -4.3529 -171.6184 6.1939 8.5034 -173.6843 10.7822 -167.9094 -167.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.67140639999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6864,-3.7232,4.1014;-6.7416,-4.843,1.5009;-1.6325,-3.164,.1631;-1.8969,-8.0871,.5675;-4.2493,-10.8582,2.6287;-2.5503,-10.5437,1.2667;-3.3589,-2.1035,2.0301;-2.0541,1.0569,1.9105;-4.878,-6.6817,2.9003;-4.3135,.0064,1.9951;-5.5434,.7011,2.6173;-4.9962,1.187,1.2715;-2.9435,.1731,2.6797;-4.4729,-1.4222,1.4525;-2.4122,-1.2815,2.7229;-3.2096,-3.4639,1.9038;-6.1454,-6.2904,3.4868;-7.0919,-5.3115,2.7461;-7.4351,-6.7985,2.8005;-3.9388,-4.3745,2.7128;-3.9562,-5.7741,2.4054;-2.3224,-3.9672,.9316;-2.9591,-6.2634,1.5044;-2.156,-5.3507,.7787;-4.6588,-8.0327,2.8049;-2.7923,-7.6616,1.3383;-3.6102,-8.5825,2.0363;-3.4434,-10.0005,1.9568;-1.4974,1.6101,2.5461;-1.4459,.4987,1.3286;-2.6084,1.6686,1.3286;-6.4764,.1393,2.5711;-5.3387,1.3483,3.4701;-4.4552,2.1329,1.2971;-5.5929,.9239,.3981;-2.9782,.6779,3.6451;-4.3204,-1.4159,.3732;-5.3745,-1.8679,1.8728;-2.4216,-1.6224,3.7581;-1.4917,-1.3307,2.1412;-5.6731,-6.329,4.4684;-7.5522,-4.3476,2.9634;-7.2894,-7.3484,1.8707;-8.2513,-7.0679,3.4708;-1.396,-5.7198,.0901;-5.3357,-8.6868,3.3545; 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2.65219 2.65367 2.66467 2.66847 2.67370 2.69980 2.70772 2.70934 2.71127 2.73108 2.74700 2.75968 2.76293 2.76697 2.77056 2.77717 2.78063 2.79332 2.80253 2.81625 2.83100 2.83805 2.85396 2.86084 2.89195 2.89651 2.91541 2.91855 2.93466 2.94285 2.95309 2.96366 2.96766 2.97685 2.99642 3.02960 3.03517 3.05522 3.06848 3.09314 3.12027 3.12781 3.16092 3.19508 3.22503 3.25493 3.26336 3.27052 3.29308 3.29696 3.32583 3.34304 3.35740 3.36871 3.37633 3.40200 3.43349 3.45721 3.46611 3.48064 3.53420 3.56985 3.58418 3.63821 3.90635 3.99838 4.05014 4.07989 4.11736 4.13331 4.15254 4.21235 4.22811 4.26198 4.29715 4.37960 4.39224 4.41720 4.45844 4.48099 4.48749 4.52551 4.54743 4.60236 4.60781 4.62092 4.67230 4.69384 4.71400 4.75152 4.86090 5.67307 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 Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.013992 -0.309652 -0.310257 -0.579551 -0.664219 -0.646196 -0.570503 -0.522625 -0.566273 0.002186 -0.226398 -0.243227 -0.037982 0.008641 -0.036961 0.277001 -0.012653 0.238823 -0.280906 -0.181619 0.348509 0.335378 -0.008772 -0.178875 0.106179 0.357717 -0.085422 0.480077 0.379940 0.360352 0.371337 0.140070 0.139449 0.139001 0.143992 0.179193 0.132021 0.129843 0.152398 0.150345 0.160259 0.134043 0.157767 0.151393 0.129707 0.142476 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4404 50.4030 0.9850 50.5299 -123.3751 -677.7945 -155.2570 -108.7649 -15.4473 66.4982 195.4338 -358.9856 163.5519 -108.7649 -15.4473 66.4982 1600.0024 7737.2182 -1038.2287 1911.5472 905.2336 -194.1787 591.1760 840.4580 -1126.3312 -117.2098 -15546.3209 -91144.9337 -5521.4851 -8260.0110 3200.7444 -23720.6809 13624.1559 4421.2705 4821.3150 -11431.3874 -3471.0384 -7559.0570 1308.7362 3444.1209 -3077.0117 0 -1784.593245 3.188E-9 1.256E-6 145.3002089,-266.8970299,121.596821,-80.8640046,-11.4846988,49.4397797 C01[X(C19H18Cl1F2N3O3)] -1.3535634 19.8300757 0.3875239 -0.000000225 -0.000001153 -0.000000188 0.000000348 0.000000227 -0.000001116 0.000000132 0.000001125 0.000000706 0.000000569 0.000001117 -0.000001747 0.000000962 -0.000000142 -0.000003677 0.000000881 0.000000567 -0.000003225 -0.000000158 -0.000000019 0.000001023 -0.000000233 0.000000831 0.000001961 0.000000568 0.000000138 -0.000001618 -0.000000700 -0.000000252 0.000002046 -0.000000842 -0.000000533 0.000002498 -0.000000585 0.000000230 0.000002490 -0.000000687 0.000000125 0.000002413 -0.000000068 -0.000000229 0.000001191 -0.000000726 -0.000000332 0.000001451 -0.000000223 0.000000244 0.000000314 0.000000060 -0.000000850 -0.000001586 0.000000404 -0.000000470 -0.000001684 0.000000368 -0.000000596 -0.000002253 0.000000095 -0.000000365 -0.000000469 0.000000008 -0.000000383 -0.000001029 0.000000053 0.000000323 0.000000292 0.000000518 0.000000201 -0.000001093 0.000000388 0.000000839 -0.000000475 0.000000592 -0.000000739 -0.000002446 0.000000803 0.000001073 -0.000001868 0.000000574 0.000000266 -0.000002403 0.000001118 0.000000163 -0.000003125 -0.000000415 0.000001086 0.000002453 -0.000000218 0.000001142 0.000001669 -0.000000421 0.000001203 0.000002462 -0.000000834 -0.000001007 0.000002189 -0.000000945 -0.000000816 0.000002904 -0.000000692 0.000000522 0.000002987 -0.000000521 0.000000316 0.000002271 -0.000000722 -0.000000048 0.000002678 -0.000000260 0.000000325 0.000001020 -0.000000483 -0.000000598 0.000001018 -0.000000585 -0.000000836 0.000001649 -0.000000370 0.000000012 0.000001466 0.000000174 -0.000001405 -0.000001681 0.000000121 -0.000000814 -0.000001118 0.000000678 -0.000000110 -0.000002551 0.000000442 -0.000001017 -0.000002548 0.000000386 0.000001198 -0.000000521 0.000000670 -0.000000556 -0.000002729 391.67140639999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3188,-3.8276,4.0801;-6.7141,-5.3176,1.0012;-1.5074,-2.7675,.9239;-1.5855,-7.683,.6309;-4.2618,-10.6623,2.2397;-2.1266,-10.4028,1.5562;-3.5298,-1.9607,2.6202;-2.1298,.083,.9059;-4.9723,-6.6973,2.7478;-4.2319,.262,2.2525;-4.9553,1.31,3.0684;-4.9827,1.3766,1.5642;-2.7168,.2123,2.3099;-4.7254,-1.1927,2.2347;-2.4511,-1.0837,3.079;-3.362,-3.3085,2.308;-6.3532,-6.467,3.1392;-7.2628,-5.7308,2.194;-7.4477,-7.1976,2.3744;-4.2101,-4.3155,2.8051;-4.0801,-5.6742,2.4046;-2.313,-3.7313,1.4659;-2.9344,-6.0362,1.6539;-2.0612,-5.0444,1.1832;-4.5995,-8.0018,2.5401;-2.5761,-7.4545,1.342;-3.4614,-8.4452,1.9318;-3.2574,-9.9775,1.8945;-1.1358,.3257,.8922;-2.2099,-.8843,.5685;-2.609,.698,.2426;-5.8552,.9927,3.5859;-4.3608,2.0457,3.6012;-4.4166,2.1688,1.0813;-5.9002,1.1072,1.0504;-2.2616,1.0982,2.75;-5.0636,-1.5064,1.2397;-5.5609,-1.327,2.9311;-2.5274,-.87,4.1534;-1.4659,-1.514,2.8933;-6.513,-6.3085,4.1997;-7.9707,-5.0086,2.5871;-7.1421,-7.8222,1.5413;-8.301,-7.5592,2.9377;-1.2197,-5.3454,.5711;-5.3059,-8.7463,2.8847; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.67140639999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3188,-3.8276,4.0801;-6.7141,-5.3176,1.0012;-1.5074,-2.7675,.9239;-1.5855,-7.683,.6309;-4.2618,-10.6623,2.2397;-2.1266,-10.4028,1.5562;-3.5298,-1.9607,2.6202;-2.1298,.083,.9059;-4.9723,-6.6973,2.7478;-4.2319,.262,2.2525;-4.9554,1.31,3.0684;-4.9827,1.3766,1.5642;-2.7168,.2123,2.3099;-4.7254,-1.1927,2.2347;-2.4511,-1.0837,3.079;-3.362,-3.3085,2.308;-6.3532,-6.467,3.1392;-7.2628,-5.7308,2.194;-7.4477,-7.1976,2.3744;-4.2101,-4.3155,2.8051;-4.0801,-5.6742,2.4046;-2.313,-3.7313,1.4659;-2.9344,-6.0362,1.6539;-2.0612,-5.0444,1.1832;-4.5995,-8.0018,2.5401;-2.5761,-7.4545,1.342;-3.4614,-8.4452,1.9318;-3.2574,-9.9775,1.8945;-1.1358,.3257,.8922;-2.2099,-.8843,.5685;-2.609,.698,.2426;-5.8552,.9927,3.5859;-4.3608,2.0457,3.6012;-4.4166,2.1688,1.0813;-5.9002,1.1072,1.0504;-2.2616,1.0982,2.75;-5.0636,-1.5064,1.2397;-5.5609,-1.327,2.9311;-2.5274,-.87,4.1534;-1.4659,-1.514,2.8933;-6.513,-6.3085,4.1997;-7.9707,-5.0086,2.5871;-7.1421,-7.8222,1.5413;-8.301,-7.5592,2.9377;-1.2197,-5.3454,.5711;-5.3059,-8.7463,2.8847; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27 20 18 22 26 28 28 14 15 16 13 29 30 31 17 21 25 11 12 13 14 12 32 33 34 35 15 36 37 38 39 40 20 22 18 19 41 19 42 43 44 21 23 24 24 26 45 27 46 27 28 1.7587 1.3765 1.3681 1.2406 1.2638 1.2547 1.4725 1.4639 1.3936 1.5273 1.0234 1.0276 1.0237 1.4536 1.4002 1.3726 1.5124 1.5099 1.517 1.5362 1.506 1.0855 1.0857 1.0868 1.0855 1.5303 1.089 1.0967 1.0959 1.0981 1.091 1.4072 1.4101 1.5042 1.522 1.0841 1.4894 1.0849 1.0852 1.0845 1.4225 1.4168 1.3665 1.4028 1.4957 1.0832 1.3646 1.0825 1.4536 1.5462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 15 13 13 13 29 29 30 17 17 21 11 11 12 12 13 10 10 12 12 32 10 10 11 11 34 8 8 8 10 10 15 7 7 7 10 10 37 7 7 7 13 13 39 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 43 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 16 29 30 31 30 31 31 21 25 25 13 14 13 14 14 32 33 32 33 33 34 35 34 35 35 10 15 36 15 36 36 10 37 38 37 38 38 13 39 40 39 40 40 20 22 22 18 19 41 41 41 17 19 42 42 42 43 44 43 44 44 16 21 21 20 23 23 16 24 24 24 26 26 23 45 45 27 46 46 23 27 27 26 28 28 6 27 27 111.584 122.9278 124.1154 111.4449 110.5855 111.4023 107.1355 107.6653 108.4387 123.7522 116.698 118.9658 118.6891 120.5786 122.5542 122.2728 106.8729 116.8176 118.1879 118.299 118.0481 114.7173 118.7899 116.9263 117.8091 118.496 114.2622 110.6002 108.8774 106.2434 102.7217 113.9612 114.4184 103.2987 109.7925 112.8749 112.3629 110.7101 107.8439 102.8238 111.8395 112.075 108.3496 113.9099 107.8163 122.7044 120.8852 116.4102 118.8693 118.153 115.2496 116.9947 117.1083 116.7691 116.7501 111.9722 119.5202 122.0522 117.3547 117.7014 116.0294 119.2692 115.3733 115.9468 121.7829 121.9345 124.7965 117.2905 117.8493 117.61 119.1088 123.2774 120.0347 123.1272 116.8301 119.6873 121.8105 118.4654 127.0707 115.3555 117.5614 119.0406 126.3929 114.5664 117.8651 116.2804 125.8211 127.3195 115.1893 117.4761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 29 29 29 30 30 30 31 31 31 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 32 32 33 33 8 8 8 10 10 10 36 36 36 7 7 22 22 7 7 20 20 9 9 41 41 9 9 41 41 2 2 42 42 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 46 46 4 4 23 23 25 25 26 26 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 10 37 38 10 37 38 13 39 40 13 39 40 20 22 20 22 10 15 36 10 15 36 10 15 36 18 19 41 18 19 41 20 23 20 23 27 46 27 46 32 33 32 33 34 35 34 35 8 15 36 8 15 36 8 15 36 7 37 38 7 37 38 7 37 38 34 35 34 35 7 39 40 7 39 40 7 39 40 1 21 1 21 3 24 3 24 2 42 2 42 43 44 43 44 43 44 43 44 9 23 9 23 24 26 24 26 23 45 23 45 22 45 22 45 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5 6 9.6121 129.6494 -109.9999 -157.4962 -37.4589 82.8918 -28.6082 87.4356 -151.3507 138.3187 -105.6375 15.5762 -63.2991 116.8273 131.2132 -48.6603 163.0077 -84.8346 38.8543 -77.936 34.2217 157.9107 42.7341 154.8918 -81.4192 57.1888 125.3043 -89.2292 -113.9371 -45.8217 99.6448 22.4613 -160.5148 -166.6017 10.4222 166.4561 -12.22 -5.114 176.2099 -138.2132 5.156 -3.1674 140.2018 0.6894 144.2983 -143.4482 0.1608 -133.9157 110.0314 -14.3083 -63.2748 -179.3278 56.3325 85.5524 -30.5006 -154.8403 -125.9285 115.8107 -4.8383 162.6391 44.3783 -76.2707 13.704 -104.5567 134.7943 144.6927 0.1114 -0.8918 -145.4731 -82.062 159.4181 39.4403 35.2217 -83.2981 156.7241 159.2591 40.7392 -79.2386 -10.8913 175.6535 168.9876 -4.4677 -2.7848 176.5047 177.3341 -3.3764 -0.0242 -140.1301 145.8195 5.7135 -2.7422 141.9987 -147.5723 -2.8314 -0.6095 -145.7335 143.4821 -1.6419 14.0005 -163.0083 -172.9245 10.0667 174.6693 -6.3901 -8.0945 170.8461 -175.4844 2.2726 5.2362 -177.0068 0.7716 -177.0603 -178.2342 3.934 177.0165 -3.0957 -4.0113 175.8765 -4.9817 176.9966 173.6687 -4.3529 -171.6184 6.1939 8.5034 -173.6843 10.7822 -167.9094 -167.0608 14.2476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00156 0.00188 0.00231 0.00598 0.00679 0.00773 0.00869 0.01208 0.01331 0.01347 0.01570 0.01600 0.01618 0.01661 0.01773 0.01778 0.01807 0.01954 0.01984 0.02117 0.02289 0.02425 0.02552 0.02632 0.02753 0.03034 0.03311 0.03349 0.03384 0.03400 0.03604 0.03685 0.03769 0.04347 0.04404 0.04613 0.04844 0.04870 0.05078 0.05347 0.05868 0.05952 0.05975 0.06106 0.06410 0.07150 0.07475 0.07527 0.07869 0.07970 0.08042 0.08748 0.10051 0.10723 0.11045 0.11511 0.11745 0.11799 0.12653 0.14747 0.14982 0.15329 0.15384 0.15721 0.16834 0.17140 0.17443 0.17802 0.18081 0.18741 0.19499 0.19582 0.19902 0.19933 0.20611 0.20969 0.21920 0.22503 0.23233 0.23599 0.24065 0.24763 0.25159 0.25753 0.25846 0.26396 0.26852 0.27016 0.27233 0.27552 0.27790 0.29760 0.30447 0.31557 0.32555 0.33079 0.33704 0.34246 0.34420 0.34833 0.35141 0.35304 0.35582 0.35736 0.35826 0.36044 0.36088 0.36156 0.36171 0.36369 0.36620 0.37322 0.37474 0.38470 0.39626 0.39956 0.41968 0.42011 0.43275 0.43486 0.43802 0.43953 0.44170 0.50777 0.52047 0.52203 0.56314 0.57731 0.68723 0.74278 0.75778 Angle between quadratic step and forces= 75.38 degrees. 1 2 0.00000658 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.32340 2.60120 2.58524 2.34442 2.38817 2.37096 2.78254 2.76640 2.63361 2.88619 1.93387 1.94181 1.93445 2.74693 2.64594 2.59381 2.85803 2.85327 2.86665 2.90308 2.84586 2.05128 2.05161 2.05376 2.05137 2.89176 2.05782 2.07251 2.07091 2.07514 2.06172 2.65930 2.66469 2.84254 2.87616 2.04874 2.81454 2.05026 2.05069 2.04940 2.68812 2.67729 2.58238 2.65099 2.82650 2.04694 2.57870 2.04570 2.74700 2.92191 1.94751 2.14549 2.16622 1.94508 1.93008 1.94434 1.86987 1.87911 1.89261 2.15988 2.03677 2.07635 2.07151 2.10449 2.13897 2.13406 1.86528 2.03885 2.06277 2.06471 2.06033 2.00219 2.07327 2.04075 2.05616 2.06815 1.99425 1.93034 1.90027 1.85430 1.79283 1.98900 1.99698 1.80290 1.91624 1.97004 1.96110 1.93226 1.88223 1.79461 1.95197 1.95608 1.89106 1.98810 1.88175 2.14160 2.10985 2.03174 2.07466 2.06216 2.01148 2.04194 2.04393 2.03801 2.03767 1.95428 2.08602 2.13021 2.04823 2.05428 2.02509 2.08164 2.01364 2.02365 2.12551 2.12816 2.17811 2.04711 2.05686 2.05268 2.07884 2.15160 2.09500 2.14898 2.03907 2.08894 2.12599 2.06761 2.21780 2.01333 2.05183 2.07765 2.20597 1.99956 2.05713 2.02948 2.19599 2.22214 2.01043 2.05035 0.16776 2.26281 -1.91986 -2.74883 -0.65378 1.44674 -0.49931 1.52604 -2.64157 2.41412 -1.84372 0.27186 -1.10478 2.03902 2.29010 -0.84928 2.84502 -1.48064 0.67814 -1.36024 0.59728 2.75606 0.74585 2.70337 -1.42103 0.99813 2.18697 -1.55734 -1.98858 -0.79974 1.73913 0.39202 -2.80151 -2.90775 0.18190 2.90521 -0.21328 -0.08926 3.07544 -2.41228 0.08999 -0.05528 2.44698 0.01203 2.51848 -2.50364 0.00281 -2.33727 1.92041 -0.24973 -1.10435 -3.12986 0.98319 1.49317 -0.53234 -2.70247 -2.19787 2.02128 -0.08444 2.83859 0.77455 -1.33117 0.23918 -1.82486 2.35260 2.52536 0.00194 -0.01556 -2.53898 -1.43225 2.78237 0.68836 0.61474 -1.45383 2.73535 2.77960 0.71103 -1.38297 -0.19009 3.06573 2.94939 -0.07798 -0.04860 3.08059 3.09506 -0.05893 -0.00042 -2.44573 2.54503 0.09972 -0.04786 2.47835 -2.57562 -0.04942 -0.01064 -2.54353 2.50423 -0.02866 0.24435 -2.84503 -3.01810 0.17570 3.04855 -0.11153 -0.14128 2.98183 -3.06278 0.03966 0.09139 -3.08935 0.01347 -3.09028 -3.11077 0.06866 3.08952 -0.05403 -0.07001 3.06962 -0.08695 3.08917 3.03109 -0.07597 -2.99531 0.10810 0.14841 -3.03136 0.18818 -2.93057 -2.91576 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0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.32340 2.60120 2.58524 2.34442 2.38817 2.37096 2.78254 2.76640 2.63361 2.88619 1.93387 1.94181 1.93445 2.74693 2.64594 2.59382 2.85803 2.85327 2.86665 2.90308 2.84586 2.05128 2.05161 2.05376 2.05137 2.89176 2.05782 2.07251 2.07091 2.07514 2.06172 2.65930 2.66469 2.84254 2.87616 2.04874 2.81454 2.05026 2.05069 2.04940 2.68812 2.67729 2.58238 2.65099 2.82650 2.04694 2.57870 2.04570 2.74700 2.92191 1.94751 2.14549 2.16622 1.94508 1.93008 1.94434 1.86987 1.87911 1.89261 2.15988 2.03676 2.07634 2.07151 2.10450 2.13897 2.13406 1.86528 2.03885 2.06277 2.06471 2.06033 2.00219 2.07327 2.04075 2.05616 2.06815 1.99425 1.93034 1.90027 1.85430 1.79283 1.98900 1.99698 1.80290 1.91624 1.97004 1.96110 1.93225 1.88223 1.79461 1.95197 1.95608 1.89106 1.98810 1.88175 2.14160 2.10985 2.03174 2.07466 2.06216 2.01148 2.04194 2.04393 2.03801 2.03767 1.95428 2.08602 2.13021 2.04823 2.05428 2.02509 2.08164 2.01364 2.02365 2.12551 2.12816 2.17811 2.04711 2.05686 2.05268 2.07884 2.15160 2.09500 2.14898 2.03907 2.08894 2.12599 2.06761 2.21780 2.01333 2.05183 2.07765 2.20597 1.99956 2.05714 2.02948 2.19599 2.22214 2.01043 2.05035 0.16776 2.26281 -1.91986 -2.74882 -0.65377 1.44674 -0.49931 1.52604 -2.64157 2.41411 -1.84373 0.27185 -1.10477 2.03903 2.29011 -0.84928 2.84501 -1.48065 0.67813 -1.36025 0.59728 2.75606 0.74585 2.70337 -1.42104 0.99813 2.18697 -1.55735 -1.98858 -0.79974 1.73913 0.39203 -2.80151 -2.90775 0.18190 2.90520 -0.21329 -0.08926 3.07544 -2.41228 0.08999 -0.05528 2.44698 0.01203 2.51848 -2.50364 0.00281 -2.33727 1.92041 -0.24972 -1.10435 -3.12986 0.98319 1.49317 -0.53233 -2.70247 -2.19787 2.02127 -0.08445 2.83858 0.77454 -1.33118 0.23918 -1.82486 2.35260 2.52536 0.00194 -0.01557 -2.53899 -1.43225 2.78237 0.68836 0.61473 -1.45383 2.73535 2.77959 0.71103 -1.38297 -0.19009 3.06573 2.94939 -0.07798 -0.04860 3.08059 3.09506 -0.05893 -0.00042 -2.44573 2.54503 0.09972 -0.04786 2.47835 -2.57562 -0.04942 -0.01064 -2.54353 2.50424 -0.02866 0.24435 -2.84503 -3.01810 0.17570 3.04856 -0.11152 -0.14128 2.98183 -3.06278 0.03966 0.09139 -3.08935 0.01347 -3.09028 -3.11078 0.06866 3.08952 -0.05403 -0.07001 3.06962 -0.08695 3.08917 3.03109 -0.07597 -2.99530 0.10811 0.14842 -3.03136 0.18819 -2.93057 -2.91576 0.24867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000031 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.490307e-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 R50 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 27 20 18 22 26 28 28 14 15 16 13 29 30 31 17 21 25 11 12 13 14 12 32 33 34 35 15 36 37 38 39 40 20 22 18 19 41 19 42 43 44 21 23 24 24 26 45 27 46 27 28 1.7587 1.3765 1.3681 1.2406 1.2638 1.2547 1.4725 1.4639 1.3936 1.5273 1.0234 1.0276 1.0237 1.4536 1.4002 1.3726 1.5124 1.5099 1.517 1.5362 1.506 1.0855 1.0857 1.0868 1.0855 1.5303 1.089 1.0967 1.0959 1.0981 1.091 1.4072 1.4101 1.5042 1.522 1.0841 1.4894 1.0849 1.0852 1.0845 1.4225 1.4168 1.3665 1.4028 1.4957 1.0832 1.3646 1.0825 1.4536 1.5462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 13 13 13 29 29 30 17 17 21 11 11 12 12 13 10 10 12 12 32 10 10 11 11 34 8 8 8 10 10 15 7 7 7 10 10 37 7 7 7 13 13 39 7 7 20 9 9 9 18 19 2 2 2 17 19 17 17 18 18 43 1 1 16 9 9 20 3 3 16 21 21 24 22 22 23 9 9 27 4 4 23 25 25 26 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 16 29 30 31 30 31 31 21 25 25 13 14 13 14 14 32 33 32 33 33 34 35 34 35 35 10 15 36 15 36 36 10 37 38 37 38 38 13 39 40 39 40 40 20 22 22 18 19 41 41 41 17 19 42 42 42 43 44 43 44 44 16 21 21 20 23 23 16 24 24 24 26 26 23 45 45 27 46 46 23 27 27 26 28 28 6 27 27 111.584 122.9278 124.1154 111.4449 110.5855 111.4023 107.1355 107.6653 108.4387 123.7522 116.698 118.9658 118.6891 120.5786 122.5542 122.2728 106.8729 116.8176 118.1879 118.299 118.0481 114.7173 118.7899 116.9263 117.8091 118.496 114.2622 110.6002 108.8774 106.2434 102.7217 113.9612 114.4184 103.2987 109.7925 112.8749 112.3629 110.7101 107.8439 102.8238 111.8395 112.075 108.3496 113.9099 107.8163 122.7044 120.8852 116.4102 118.8693 118.153 115.2496 116.9947 117.1083 116.7691 116.7501 111.9722 119.5202 122.0522 117.3547 117.7014 116.0294 119.2692 115.3733 115.9468 121.7829 121.9345 124.7965 117.2905 117.8493 117.61 119.1088 123.2774 120.0347 123.1272 116.8301 119.6873 121.8105 118.4654 127.0707 115.3555 117.5614 119.0406 126.3929 114.5664 117.8651 116.2804 125.8211 127.3195 115.1893 117.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 29 29 29 30 30 30 31 31 31 21 21 21 25 25 25 17 17 25 25 17 17 21 21 13 13 14 14 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 32 32 33 33 8 8 8 10 10 10 36 36 36 7 7 22 22 7 7 20 20 9 9 41 41 9 9 41 41 2 2 42 42 1 1 16 16 9 9 20 20 3 3 16 16 21 21 26 26 21 21 24 24 9 9 46 46 4 4 23 23 25 25 26 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 22 22 22 22 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 10 37 38 10 37 38 13 39 40 13 39 40 20 22 20 22 10 15 36 10 15 36 10 15 36 18 19 41 18 19 41 20 23 20 23 27 46 27 46 32 33 32 33 34 35 34 35 8 15 36 8 15 36 8 15 36 7 37 38 7 37 38 7 37 38 34 35 34 35 7 39 40 7 39 40 7 39 40 1 21 1 21 3 24 3 24 2 42 2 42 43 44 43 44 43 44 43 44 9 23 9 23 24 26 24 26 23 45 23 45 22 45 22 45 4 27 4 27 26 28 26 28 25 28 25 28 5 6 5 9.6121 129.6494 -109.9999 -157.4962 -37.4589 82.8918 -28.6082 87.4356 -151.3507 138.3187 -105.6375 15.5762 -63.2991 116.8273 131.2132 -48.6603 163.0077 -84.8346 38.8543 -77.936 34.2217 157.9107 42.7341 154.8918 -81.4192 57.1888 125.3043 -89.2292 -113.9371 -45.8217 99.6448 22.4613 -160.5148 -166.6017 10.4222 166.4561 -12.22 -5.114 176.2099 -138.2132 5.156 -3.1674 140.2018 0.6894 144.2983 -143.4482 0.1608 -133.9157 110.0314 -14.3083 -63.2748 -179.3278 56.3325 85.5524 -30.5006 -154.8403 -125.9285 115.8107 -4.8383 162.6391 44.3783 -76.2707 13.704 -104.5567 134.7943 144.6927 0.1114 -0.8918 -145.4731 -82.062 159.4181 39.4403 35.2217 -83.2981 156.7241 159.2591 40.7392 -79.2386 -10.8913 175.6535 168.9876 -4.4677 -2.7848 176.5047 177.3341 -3.3764 -0.0242 -140.1301 145.8195 5.7135 -2.7422 141.9987 -147.5723 -2.8314 -0.6095 -145.7335 143.4821 -1.6419 14.0005 -163.0083 -172.9245 10.0667 174.6693 -6.3901 -8.0945 170.8461 -175.4844 2.2726 5.2362 -177.0068 0.7716 -177.0603 -178.2342 3.934 177.0165 -3.0957 -4.0113 175.8765 -4.9817 176.9966 173.6687 -4.3529 -171.6184 6.1939 8.5034 -173.6843 10.7822 -167.9094 -167.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 46 46 46 1.00e+00 60 F 0.000000 3.694189 0.000000 5.060866 5.798190 0.000000 6.379518 5.659947 4.924809 0.000000 7.156658 6.009505 8.464434 4.315964 0.000000 7.732662 6.871204 7.686448 2.923447 2.256951 0.000000 2.969355 4.902030 2.760174 6.362527 8.740636 8.623833 0.000000 5.961365 7.084560 2.917684 7.789840 11.035668 10.505943 3.012561 0.000000 3.182762 2.826339 5.547571 4.113821 4.060146 4.821781 4.952981 7.579187 0.000000 4.609422 6.233747 4.285589 8.529723 10.924425 10.892971 2.359838 2.502836 7.016089 0.000000 5.248925 7.161856 5.754451 9.908153 12.021047 12.144148 3.595969 3.763747 8.013741 1.512403 0.000000 5.790236 6.937348 5.446196 9.720460 12.079391 12.120734 3.789966 3.200880 8.160164 1.509884 1.505964 0.000000 5.120984 6.947716 3.501862 8.150713 10.984048 10.658207 2.340758 1.527304 7.281545 1.516964 2.606010 2.654408 0.000000 3.271175 4.742533 3.815011 7.386183 9.481028 9.593854 1.472457 3.182811 5.533985 1.536241 2.647893 2.667739 2.452351 0.000000 4.093233 6.357349 2.893116 7.091700 9.784301 9.448275 1.463917 2.487304 6.162612 2.380177 3.464302 3.841434 1.530253 2.428393 0.000000 2.690526 4.120787 2.376552 5.010408 7.408962 7.240205 1.393646 3.871227 3.777580 3.675434 4.944520 5.013014 3.579445 2.518200 2.524642 0.000000 2.986958 2.454077 6.486584 5.522761 4.773217 5.988398 5.343001 8.107207 1.453612 7.111002 7.902006 8.116721 7.650093 5.593440 6.649024 4.428794 0.000000 3.310395 1.376494 6.596909 6.203717 5.773037 6.972485 5.322645 7.861733 2.546959 6.715955 7.460723 7.490711 7.483290 5.199490 6.747631 4.593114 1.504207 0.000000 4.335734 2.441013 7.550976 6.135210 4.708734 6.265560 6.544881 9.134737 2.552881 8.124211 8.892339 8.958232 8.791583 6.594682 7.927266 5.641129 1.521997 1.489388 0.000000 1.758669 3.244752 3.638650 4.791199 6.372202 6.554146 2.458020 5.223101 2.501435 4.610797 5.680773 5.876762 4.793293 3.216037 3.689601 1.407240 3.055095 3.419862 4.355932 0.000000 2.784186 3.005814 4.154561 3.661157 4.994143 5.186121 3.760244 6.260588 1.400170 5.940153 7.070126 7.157860 6.043052 4.530985 4.917409 2.474166 2.516963 3.190160 3.696256 1.422492 0.000000 3.984798 4.701335 1.368050 4.103915 7.241291 6.674760 2.438882 3.859485 4.184813 4.499755 5.913152 5.764327 4.053070 3.585513 3.103348 1.410095 5.158267 5.387878 6.261505 2.394566 2.789089 0.000000 4.055836 3.902393 3.640579 2.361744 4.848312 4.441789 4.230600 6.217015 2.405567 6.458319 7.749362 7.691108 6.286621 5.196663 5.176057 2.837418 3.752299 4.372636 4.715686 2.431790 1.416760 2.394633 0.000000 4.526019 4.664534 2.357516 2.737446 6.125441 5.371860 3.705495 5.135254 3.695289 5.832087 7.232467 7.064610 5.415869 4.799965 4.408235 2.443438 4.926615 5.343233 5.922030 2.789228 2.442285 1.366535 1.402843 0.000000 4.506990 3.747688 6.290615 3.582076 2.698629 3.584487 6.135614 8.610123 1.372588 8.277045 9.333631 9.436849 8.430261 6.817190 7.264022 4.859262 2.406207 3.517151 2.964156 3.716324 2.388710 4.961859 2.724281 4.126920 0.000000 5.307911 4.669693 4.825437 1.240615 3.733335 2.990086 5.720571 7.563244 2.879527 7.944537 9.244375 9.155824 7.728923 6.680374 6.604485 4.328943 4.297850 5.065809 4.986431 3.829366 2.561353 3.734547 1.495718 2.469661 2.414426 0.000000 5.421016 4.607469 6.088534 2.406703 2.377224 2.398965 6.521283 8.692253 2.450347 8.747158 9.934222 9.945720 8.697672 7.368126 7.518494 5.151386 3.705904 4.678440 4.200396 4.286945 2.878319 4.874111 2.481560 3.753254 1.364587 1.453647 0.000000 6.844466 5.870396 7.482512 3.107504 1.263767 1.254656 8.054116 10.171567 3.798521 10.291989 11.474694 11.489126 10.212518 8.913117 9.008393 6.682540 4.843178 5.845262 5.051383 5.813327 4.410760 6.331685 3.961758 5.125677 2.474119 2.671094 1.546209 0.000000 6.701573 7.935810 3.115631 8.025562 11.503286 10.794656 3.734365 1.023361 8.214934 3.382411 4.504912 4.044101 2.126688 4.122357 2.915300 4.490942 8.855065 8.713046 9.931689 5.886565 6.852447 4.263132 6.655053 5.456981 9.168522 7.925195 9.133376 10.566999 0.000000 5.537116 6.334740 2.041154 6.827564 10.129811 9.569999 2.666527 1.027563 6.794911 2.870260 4.313010 3.713639 2.119472 3.033024 2.529928 3.198440 7.412271 7.187660 8.399616 4.558067 5.460053 2.986840 5.314620 4.207833 7.762527 6.625694 7.784087 9.248830 1.650093 0.000000 6.523127 7.322237 3.699658 8.452169 11.652379 11.188703 3.683753 1.023668 8.157930 2.619887 3.723620 2.800270 2.126407 3.467381 3.353317 4.570057 8.587617 8.172884 9.502583 5.853641 6.887959 4.604647 6.888221 5.844608 9.215664 8.226376 9.336950 10.821965 1.652560 1.664086 0.000000 4.875182 6.873001 6.334745 10.110865 11.840222 12.160619 3.881085 4.678536 7.785713 2.224178 1.085491 2.235210 3.476579 2.806740 4.019497 5.133207 7.489649 7.008850 8.431180 5.611838 6.999593 6.273610 7.852987 7.524211 9.141762 9.335030 9.876262 11.399718 5.474897 5.090781 4.669347 0.000000 5.970222 8.155809 6.203017 10.543862 12.781200 12.811765 4.207703 4.011802 8.805831 2.239920 1.085666 2.232526 2.780575 3.533770 3.703139 5.598076 8.755028 8.418831 9.822114 6.412627 7.817209 6.490577 8.434748 7.836114 10.106278 9.926930 10.660964 12.193760 4.549549 4.733807 4.020669 1.828251 0.000000 6.764870 7.831382 5.731924 10.260342 12.884215 12.787291 4.495262 3.100114 9.038397 2.245317 2.230738 1.086805 2.868196 3.567197 4.293304 5.711196 9.086365 8.470085 9.929199 6.712629 7.960957 6.275650 8.357420 7.588630 10.276320 9.801154 10.690760 12.228479 3.767822 3.801784 2.476704 3.118620 2.523529 0.000000 5.819734 6.476280 5.858829 9.800973 11.942351 12.123369 4.182722 3.909707 8.040599 2.223197 2.237460 1.085539 3.538526 2.841098 4.561937 5.246184 7.869961 7.065572 8.550856 5.944769 7.150791 6.037511 7.758090 7.252369 9.321202 9.188952 9.898116 11.426534 4.830711 4.220938 3.413536 2.538477 3.123691 1.824583 0.000000 5.948082 8.002895 4.341389 9.058566 11.940384 11.563677 3.313981 2.109243 8.253371 2.197437 2.720740 2.981258 1.088952 3.403558 2.214776 4.563555 8.609642 8.482751 9.790711 5.753969 7.020877 4.997618 7.249478 6.342449 9.397953 8.673576 9.653316 11.153239 2.305640 2.948267 2.562826 3.691053 2.455371 2.928215 4.015981 0.000000 3.677079 4.160070 3.786329 7.114565 9.245172 9.373998 2.112955 3.353276 5.406235 2.201116 3.359806 2.902347 3.099429 1.096725 3.222766 2.698896 5.466119 4.857235 6.273860 3.327067 4.437855 3.544972 5.022315 4.640503 6.640525 6.448053 7.154902 8.686144 4.348009 2.996784 3.446568 3.518084 4.323028 3.735072 2.750769 4.112929 0.000000 2.762604 4.580341 4.747080 7.841750 9.450623 9.800810 2.150252 4.226308 5.405539 2.179843 2.709142 3.084190 3.292995 1.095878 3.122745 3.024881 5.204898 4.778433 6.191467 3.281997 4.622593 4.298439 5.541341 5.396480 6.755039 6.998613 7.488367 9.011720 5.144951 4.123931 4.476898 2.428231 3.642067 4.117218 3.094721 4.098749 1.772096 0.000000 4.067481 6.873563 3.882082 7.727308 10.127178 9.888415 2.131890 3.407704 6.473790 2.792868 3.438714 4.216601 2.146055 2.935415 1.098116 3.169915 6.855047 7.063295 8.210496 4.064548 5.343169 3.931368 5.753504 5.144368 7.599929 7.159711 7.949276 9.411725 3.741947 3.598968 4.214249 3.855651 3.488253 4.716026 4.991344 2.431927 3.914896 3.302220 0.000000 4.648230 6.752154 2.334888 6.571831 9.588348 9.013091 2.129283 2.634579 6.259590 3.348998 4.492469 4.742376 2.210272 3.340921 1.091014 2.675479 6.962661 7.202407 8.267692 3.922600 4.937652 2.769760 4.913580 3.967654 7.213624 6.239273 7.276532 8.708443 2.738305 2.520932 3.636792 5.101910 4.642573 5.054991 5.470849 2.734532 3.959503 4.099435 1.768983 0.000000 2.755948 3.354518 6.951675 6.237459 5.278777 6.556893 5.504308 8.420939 2.152398 7.222661 7.857997 8.267303 7.778346 5.764395 6.712152 4.744177 1.084145 2.217759 2.235090 3.349694 3.089295 5.635271 4.400192 5.524175 3.046793 4.997915 4.361364 5.419806 9.157921 7.818180 8.943788 7.356399 8.647750 9.272706 8.079928 8.662326 5.824258 5.227919 6.742709 7.082883 0.000000 3.264449 2.046802 7.040081 7.193693 6.770591 8.019596 5.386297 7.928816 3.444928 6.470718 7.017781 7.123565 7.411980 5.021675 6.790581 4.920174 2.246779 1.084949 2.260640 3.830123 3.951319 5.907484 5.224050 6.074086 4.508460 6.052617 5.707329 6.883614 8.834249 7.366861 8.173735 6.441153 7.988984 8.149448 6.637071 8.361444 4.746777 4.413597 7.015013 7.390426 2.532782 0.000000 5.072131 2.597640 7.594755 5.632377 4.104907 5.640507 6.969153 9.381758 2.725602 8.621440 9.513720 9.448828 9.204664 7.090224 8.353184 5.937137 2.238734 2.194176 1.085176 4.742401 3.838565 6.329390 4.572371 5.801735 2.737612 4.585102 3.753460 4.456556 10.143231 8.567733 9.738011 9.139910 10.457269 10.366211 9.028610 10.239805 6.655787 6.827809 8.743585 8.593013 3.123133 3.113882 0.000000 4.911530 3.360529 8.553867 7.101733 5.141184 6.936752 7.362591 10.030655 3.443681 8.842987 9.480152 9.630456 9.590227 7.335619 8.727656 6.546614 2.242147 2.230211 1.084498 5.222493 4.653293 7.257794 5.724311 6.952575 3.748973 5.944062 5.021857 5.689845 10.848804 9.341741 10.384797 8.918307 10.402880 10.638028 9.188635 10.557475 7.071058 6.807960 8.919450 9.124943 2.520610 2.595661 1.833673 0.000000 5.605290 5.511298 2.617806 2.366743 6.348868 5.231643 4.581654 5.514327 4.543967 6.583620 8.030362 7.767341 6.012743 5.683602 5.095857 3.428561 5.848556 6.269082 6.743174 3.872191 3.413445 2.145043 2.142381 1.083193 4.728295 2.623394 4.060188 5.230599 5.680850 4.569702 6.209766 8.411223 8.583558 8.181899 7.985783 6.881438 5.473574 6.368922 5.879795 4.486989 6.489467 7.053583 6.492288 7.787561 0.000000 5.061877 4.157717 7.349784 4.477904 2.275387 3.823260 7.019145 9.589517 2.080502 9.094122 10.064113 10.213754 9.342894 7.603732 8.179377 5.803492 2.521233 3.660527 2.691814 4.564997 3.342252 6.010075 3.805695 5.208449 1.082538 3.391243 2.097856 2.587019 10.181439 8.761310 10.170985 9.779627 10.857016 11.098709 10.040320 10.305383 7.428322 7.423819 8.447794 8.188515 3.021462 4.599970 2.455637 3.222185 5.797885 0.000000 0.3290599 0.0990284 0.0823473 1 -1784.59324505 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.32D-14 1.00D-09 XBig12= 3.48D+02 8.59D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.32D-14 1.00D-09 XBig12= 7.37D+01 1.09D+00. 138 vectors produced by pass 2 Test12= 4.32D-14 1.00D-09 XBig12= 6.13D-01 6.59D-02. 138 vectors produced by pass 3 Test12= 4.32D-14 1.00D-09 XBig12= 4.94D-03 5.59D-03. 138 vectors produced by pass 4 Test12= 4.32D-14 1.00D-09 XBig12= 1.43D-05 2.65D-04. 102 vectors produced by pass 5 Test12= 4.32D-14 1.00D-09 XBig12= 1.95D-08 9.79D-06. 28 vectors produced by pass 6 Test12= 4.32D-14 1.00D-09 XBig12= 2.15D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 4.32D-14 1.00D-09 XBig12= 2.39D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 823 with 141 vectors. Isotropic polarizability for W= 0.000000 323.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20982.800S 2019-05-24T01:57:09.000 -19.05131 -14.46964 -14.40796 -14.36404 -10.28543 -10.27888 -10.27462 -10.26947 -10.26472 -10.26004 -10.25738 -10.24514 -10.24505 -10.24492 -10.23318 -10.23244 -10.22863 -10.21011 -10.20676 -10.20638 -10.20529 -10.20390 -10.17474 -9.47854 -7.24274 -7.23287 -7.23236 -1.24077 -1.20398 -1.02067 -1.00825 -0.99613 -0.98404 -0.96866 -0.90044 -0.89696 -0.87918 -0.87258 -0.84901 -0.79770 -0.78166 -0.76413 -0.74864 -0.72120 -0.66701 -0.65908 -0.65001 -0.62633 -0.62103 -0.61902 -0.60733 -0.59623 -0.58916 -0.56613 -0.56277 -0.55292 -0.54839 -0.53771 -0.52694 -0.52100 -0.50615 -0.49452 -0.48626 -0.47826 -0.47428 -0.47014 -0.46053 -0.45834 -0.45372 -0.45072 -0.43410 -0.42992 -0.42265 -0.42154 -0.41995 -0.41163 -0.40632 -0.40212 -0.39644 -0.38742 -0.38026 -0.37696 -0.37555 -0.36659 -0.36389 -0.36125 -0.35451 -0.33281 -0.33195 -0.31547 -0.30760 -0.30249 -0.29531 -0.27611 -0.25974 -0.24195 -0.22396 -0.21460 -0.21135 -0.20573 -0.19322 -0.05321 -0.02675 -0.00633 0.02179 0.03326 0.05754 0.06874 0.07720 0.08468 0.08582 0.09050 0.09903 0.10628 0.10976 0.11661 0.12831 0.13223 0.13739 0.14108 0.14319 0.15233 0.15892 0.15941 0.16590 0.17165 0.17276 0.18000 0.18569 0.19276 0.19491 0.20253 0.20739 0.21897 0.22740 0.23601 0.23855 0.24308 0.25994 0.26168 0.26659 0.28201 0.28402 0.28846 0.30212 0.31647 0.31869 0.34023 0.34765 0.35638 0.37017 0.38171 0.40172 0.41148 0.42664 0.43369 0.44449 0.45144 0.46433 0.47642 0.48117 0.49084 0.49267 0.49581 0.50650 0.51403 0.51772 0.52124 0.52304 0.53384 0.53601 0.54240 0.55018 0.56016 0.56166 0.56644 0.57630 0.58167 0.58443 0.58678 0.59611 0.60001 0.60168 0.61806 0.62276 0.62978 0.63119 0.63615 0.63991 0.64783 0.65110 0.65822 0.66744 0.67195 0.68656 0.68959 0.69414 0.70444 0.71113 0.71294 0.72098 0.73241 0.73949 0.75129 0.76937 0.77578 0.77935 0.78270 0.78701 0.79057 0.79430 0.80142 0.80851 0.81283 0.81951 0.82174 0.82389 0.83097 0.84048 0.84179 0.84773 0.85373 0.86076 0.87085 0.88053 0.88267 0.89132 0.90323 0.90761 0.91191 0.91460 0.92578 0.92727 0.93029 0.94064 0.94727 0.95274 0.96627 0.97297 0.98405 0.99491 0.99773 1.00472 1.01671 1.02945 1.03391 1.04727 1.05276 1.06183 1.07830 1.08420 1.09424 1.11056 1.11971 1.12523 1.13802 1.15224 1.16937 1.17919 1.19060 1.19581 1.20484 1.22670 1.23789 1.24852 1.25780 1.25941 1.28445 1.28604 1.29887 1.30126 1.31306 1.32902 1.33834 1.34395 1.34783 1.35513 1.37102 1.37822 1.38593 1.39845 1.40674 1.41864 1.42841 1.43760 1.44627 1.45844 1.48324 1.48806 1.50898 1.52231 1.52374 1.53953 1.55448 1.56847 1.58609 1.59343 1.59704 1.61352 1.62256 1.63834 1.64236 1.65938 1.67112 1.67885 1.69063 1.69589 1.70564 1.71143 1.71457 1.72458 1.73398 1.74142 1.74678 1.75119 1.75846 1.77328 1.78106 1.78528 1.80178 1.80434 1.80471 1.82316 1.82619 1.83759 1.84713 1.84846 1.85298 1.86356 1.86708 1.87300 1.87659 1.88196 1.88546 1.89049 1.89897 1.91352 1.92454 1.93069 1.94230 1.95140 1.95441 1.96412 1.97251 1.98025 1.98987 2.00080 2.00503 2.00988 2.02404 2.03927 2.05174 2.05570 2.05932 2.06601 2.07764 2.08986 2.09322 2.10138 2.10624 2.10930 2.11440 2.12735 2.14202 2.15383 2.15947 2.16523 2.17268 2.17997 2.18440 2.19019 2.19499 2.21107 2.21586 2.21901 2.22337 2.24569 2.24924 2.25199 2.28334 2.29001 2.29759 2.30668 2.30855 2.31132 2.32336 2.33542 2.34055 2.34643 2.36768 2.37275 2.38276 2.39454 2.40475 2.41731 2.41951 2.42969 2.44883 2.46487 2.46843 2.47712 2.48165 2.48923 2.49728 2.51362 2.51546 2.52467 2.53050 2.54053 2.55377 2.56350 2.57465 2.59064 2.60092 2.60940 2.61591 2.62807 2.65219 2.65367 2.66467 2.66847 2.67370 2.69980 2.70772 2.70934 2.71127 2.73108 2.74700 2.75968 2.76293 2.76697 2.77056 2.77717 2.78063 2.79332 2.80253 2.81625 2.83100 2.83805 2.85396 2.86084 2.89195 2.89651 2.91541 2.91855 2.93466 2.94285 2.95309 2.96366 2.96766 2.97685 2.99642 3.02960 3.03517 3.05522 3.06848 3.09314 3.12027 3.12781 3.16092 3.19508 3.22503 3.25493 3.26336 3.27052 3.29308 3.29696 3.32583 3.34304 3.35740 3.36871 3.37633 3.40200 3.43349 3.45721 3.46611 3.48064 3.53420 3.56985 3.58418 3.63821 3.90635 3.99838 4.05014 4.07989 4.11736 4.13331 4.15254 4.21235 4.22811 4.26198 4.29715 4.37960 4.39224 4.41720 4.45844 4.48099 4.48749 4.52551 4.54743 4.60236 4.60781 4.62092 4.67230 4.69384 4.71400 4.75152 4.86090 5.67307 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 Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.013993 -0.309652 -0.310257 -0.579549 -0.664219 -0.646196 -0.570504 -0.522625 -0.566274 0.002186 -0.226397 -0.243227 -0.037982 0.008641 -0.036961 0.277001 -0.012653 0.238823 -0.280905 -0.181620 0.348508 0.335379 -0.008772 -0.178875 0.106179 0.357716 -0.085422 0.480077 0.379940 0.360352 0.371337 0.140070 0.139449 0.139001 0.143992 0.179193 0.132021 0.129844 0.152398 0.150345 0.160259 0.134043 0.157767 0.151393 0.129707 0.142476 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F F O O O N N N C C C C C C C C C C C C C C C C C C C 0.013993 -0.309652 -0.310257 -0.579549 -0.664219 -0.646196 -0.570504 0.589004 -0.566274 0.002186 0.053122 0.039766 0.141211 0.270506 0.265782 0.277001 0.147606 0.372865 0.028255 -0.181620 0.348508 0.335379 -0.008772 -0.049167 0.248656 0.357716 -0.085422 0.480077 0.00000 319.098 -9.358 423.191 -74.563 24.280 226.939 395.609 -12.023 441.316 -106.953 27.058 286.407 -9.6922 -6.9095 -0.0020 -0.0018 0.0004 3.6600 20.7725 28.8205 35.9666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4730 28.3553 35.7899 47.2639 50.6599 59.2453 68.1864 71.8779 92.1299 130.8555 137.5346 152.4356 166.3038 178.0279 196.8129 208.3421 226.6327 230.1146 238.9260 269.1339 273.5351 294.4470 304.0375 314.3044 343.3126 349.8006 370.3620 385.0836 391.5615 410.7255 426.1438 435.4077 453.2222 496.5759 503.5152 509.8746 526.2824 552.7444 596.3973 628.9356 648.6731 674.5327 703.8752 712.5785 735.3313 759.4677 765.6470 779.7382 796.0899 806.1322 810.9004 818.4404 825.1440 844.1090 850.5211 877.6908 884.4233 919.4992 926.8176 949.1046 952.3154 961.2850 975.1888 984.3553 988.0235 1026.9258 1042.7512 1050.0822 1066.3730 1069.8530 1082.8614 1094.4001 1098.7147 1117.7313 1124.2513 1126.2124 1140.0275 1163.9440 1183.7654 1184.9913 1194.4782 1202.2550 1220.5295 1225.8356 1251.5745 1279.6250 1300.3138 1308.0264 1315.5145 1328.3827 1348.1150 1361.7577 1368.4517 1377.5118 1386.6252 1394.1272 1401.6272 1415.5018 1421.5127 1470.1148 1476.7039 1485.8774 1496.3423 1512.1826 1513.5426 1524.2808 1544.2502 1569.8465 1632.2431 1644.6384 1662.2224 1665.8579 1676.9583 1716.4207 3031.8009 3036.2452 3071.5511 3137.3955 3140.6654 3146.1479 3158.0451 3158.4516 3190.8343 3199.5606 3224.4178 3236.0198 3237.3840 3240.5219 3251.1712 3396.1213 3489.2464 3524.8757 6.5388 5.1837 8.4837 4.8104 8.1664 5.8119 10.7075 4.5093 8.1305 4.6692 5.4801 6.1375 5.4059 7.8826 2.2885 7.3042 2.8406 1.7333 5.2727 6.8829 6.9595 4.8414 3.0115 3.4182 7.7714 5.9567 6.2997 5.0648 2.5792 4.0818 6.3128 6.9220 5.8339 4.1967 5.9992 3.2961 4.6092 4.2745 5.1840 5.8235 7.5039 6.9391 5.7888 9.1305 5.1280 5.4349 6.5596 1.3645 1.7511 4.3148 4.7461 3.3976 1.8099 4.2097 4.0966 6.9311 2.5834 1.3847 1.8593 1.4824 2.2078 1.9511 1.4068 3.1796 3.1585 1.8329 2.7446 1.9162 1.4215 1.4329 1.9200 1.4206 1.8650 1.6589 1.7903 1.5242 1.4669 1.8769 2.3970 4.5669 1.3487 1.8933 1.1696 1.9779 2.4886 1.9784 3.0707 2.3487 2.2029 3.8141 2.0375 8.1416 2.0165 1.6537 2.5952 1.4594 3.2050 1.4343 1.6926 8.3728 1.0946 1.6238 4.5009 1.4199 1.2035 1.1556 1.1022 8.9632 7.5138 6.9021 1.0856 1.0845 8.2871 12.0432 1.0663 1.0629 1.1088 1.0947 1.0531 1.0575 1.0899 1.0551 1.0881 1.0933 1.1194 1.0912 1.1174 1.0910 1.1178 1.0383 1.0857 1.0940 0.0016 0.0025 0.0064 0.0063 0.0123 0.0120 0.0293 0.0137 0.0407 0.0471 0.0611 0.0840 0.0881 0.1472 0.0522 0.1868 0.0860 0.0541 0.1773 0.2937 0.3068 0.2473 0.1640 0.1989 0.5397 0.4294 0.5091 0.4425 0.2330 0.4057 0.6754 0.7732 0.7060 0.6097 0.8961 0.5049 0.7522 0.7695 1.0864 1.3572 1.8603 1.8602 1.6898 2.7316 1.6337 1.8470 2.2656 0.4888 0.6539 1.6520 1.8388 1.3409 0.7261 1.7672 1.7460 3.1458 1.1906 0.6898 0.9410 0.7868 1.1797 1.0623 0.7882 1.8152 1.8166 1.1388 1.7583 1.2449 0.9524 0.9663 1.3265 1.0025 1.3265 1.2211 1.3332 1.1391 1.1232 1.4982 1.9790 3.7784 1.1338 1.6123 1.0266 1.7511 2.2967 1.9087 3.0590 2.3676 2.2461 3.9654 2.1818 8.8953 2.2248 1.8488 2.9400 1.6712 3.7097 1.6932 2.0152 10.6617 1.4063 2.1122 5.9376 1.9130 1.6243 1.5819 1.5486 13.0145 11.7945 10.9994 1.7672 1.7732 13.7308 20.9045 5.7750 5.7732 6.1634 6.3489 6.1204 6.1671 6.4043 6.2016 6.5275 6.5942 6.8571 6.7327 6.8999 6.7503 6.9611 7.0558 7.7883 8.0086 0.3788 15.1137 0.4662 3.7877 2.2575 6.9652 0.2974 12.3124 6.9111 13.7007 1.2083 18.2820 44.5042 3.3484 15.7080 13.9508 1.3005 11.4359 1.2985 3.0423 7.9230 7.6853 1.1563 8.1828 3.5323 2.0618 0.8723 4.9640 4.2597 8.5953 2.7321 4.2668 29.1716 6.1259 0.1479 8.7963 5.7026 19.4664 12.0106 34.6735 10.3361 64.4450 1.0058 2.6992 10.0008 84.8580 8.4911 8.7825 3.4287 68.1741 18.4644 101.1079 8.3226 3.6731 5.1572 128.2571 8.9075 17.6319 23.8763 0.4736 3.6109 25.6245 13.2762 35.5563 118.5840 47.1021 20.2829 22.8085 7.2059 17.1549 59.0505 9.3995 47.3443 9.5735 56.6175 5.5200 5.2111 25.7998 2.2566 101.6787 3.6506 24.0579 8.9775 58.6375 211.2399 14.0451 181.8765 35.6092 97.2116 13.1859 24.2468 740.5183 31.1363 96.2531 54.0597 32.9540 48.0691 38.4515 84.4719 680.7965 2.9192 15.9750 351.0023 12.7128 100.3395 134.0453 3.9924 108.2110 68.0172 177.9016 54.9523 94.3547 30.6826 1256.6984 98.7295 38.6709 40.9262 7.8372 15.8732 11.0078 11.3626 1.4984 8.4855 29.9274 0.8678 13.0262 14.4392 6.7731 5.9298 140.3260 263.7283 129.2452 -0.07 0.03 -0.10 -0.06 -0.12 -0.05 -0.07 0.01 -0.09 -0.04 0.00 -0.05 0.13 -0.00 0.29 0.04 0.02 -0.00 -0.02 0.00 -0.05 0.10 0.06 0.10 -0.02 -0.01 -0.02 0.07 0.05 0.06 0.09 -0.01 0.15 0.12 0.14 0.16 0.07 -0.01 0.09 0.03 0.06 -0.09 0.00 -0.06 0.02 -0.05 0.00 -0.08 -0.02 -0.03 -0.01 -0.04 -0.09 -0.03 -0.01 -0.09 0.03 -0.05 0.01 -0.08 -0.04 0.00 -0.05 -0.06 0.01 -0.09 -0.04 0.00 -0.06 -0.06 0.01 -0.09 0.02 -0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.04 0.07 0.01 0.11 0.12 -0.02 0.15 0.02 0.09 0.02 0.17 0.15 0.14 0.07 -0.04 0.11 0.10 -0.09 0.24 0.15 0.17 0.25 0.12 0.22 0.12 0.09 -0.05 0.16 0.10 0.15 -0.14 -0.03 0.03 -0.17 -0.00 -0.12 0.03 -0.01 -0.08 0.01 -0.01 0.01 -0.02 -0.06 -0.09 -0.06 0.00 -0.11 0.05 0.01 -0.08 0.05 -0.06 0.00 -0.09 0.05 -0.01 0.09 0.07 -0.02 0.03 0.12 0.09 -0.10 -0.01 -0.02 -0.07 -0.00 -0.05 0.03 -0.01 0.00 0.13 -0.02 -0.02 0.10 0.03 -0.01 -0.03 -0.15 0.01 -0.11 -0.01 0.02 -0.02 -0.04 -0.02 0.07 0.01 -0.07 0.18 -0.13 -0.01 0.19 -0.03 0.01 -0.06 -0.01 -0.03 0.06 0.05 0.01 -0.09 0.02 -0.01 -0.02 -0.03 0.05 -0.09 0.05 0.09 -0.14 -0.00 0.09 -0.16 0.03 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.04 0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 -0.00 -0.03 0.02 -0.01 -0.01 0.04 -0.02 -0.01 0.09 -0.17 0.07 -0.20 -0.13 0.01 -0.08 -0.24 -0.02 -0.07 0.07 -0.11 0.25 0.04 -0.07 0.16 -0.19 0.02 0.17 -0.17 -0.01 0.26 -0.01 0.01 -0.09 -0.06 -0.01 0.07 0.03 -0.06 0.11 0.11 -0.01 -0.08 0.04 0.03 -0.16 -0.08 0.05 -0.10 0.05 0.10 -0.17 0.03 0.09 -0.15 -0.05 0.11 -0.22 0.00 -0.03 -0.03 -0.04 0.02 0.01 0.01 -0.05 0.07 0.07 0.04 -0.04 0.03 0.01 0.09 -0.10 0.03 -0.14 0.14 0.01 0.41 -0.10 -0.01 -0.35 0.00 -0.00 0.10 0.00 -0.06 0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.09 -0.16 0.01 -0.10 -0.17 -0.01 -0.01 -0.00 -0.02 -0.02 0.14 -0.00 0.02 0.05 0.01 0.00 0.07 -0.02 -0.00 -0.05 0.02 0.02 -0.07 0.01 0.02 -0.11 0.00 -0.01 0.05 -0.01 0.00 0.01 0.01 0.01 0.07 -0.02 0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 0.01 -0.05 0.02 -0.07 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.03 -0.00 0.04 -0.08 0.05 -0.01 -0.11 -0.02 -0.03 0.16 -0.14 -0.02 0.15 -0.24 0.02 -0.16 -0.26 0.02 -0.15 -0.15 -0.02 0.01 -0.04 -0.11 -0.10 0.20 0.04 0.05 0.23 -0.01 0.07 0.04 -0.00 0.02 0.08 -0.06 -0.02 -0.05 0.01 0.01 -0.09 0.04 0.03 -0.10 -0.02 0.01 -0.15 -0.02 0.03 0.00 0.03 -0.01 0.05 -0.01 -0.05 0.05 -0.00 -0.05 -0.06 -0.10 0.03 -0.05 -0.03 0.03 -0.03 0.04 -0.01 -0.09 0.12 0.07 0.19 -0.01 -0.00 0.09 -0.01 -0.07 -0.05 -0.02 -0.01 -0.01 0.06 0.02 0.05 0.14 0.17 -0.06 0.09 -0.02 -0.07 0.06 -0.04 -0.02 -0.03 0.04 0.23 0.05 -0.03 -0.00 -0.05 0.01 0.02 -0.03 -0.02 -0.04 -0.02 -0.04 -0.06 -0.01 -0.04 -0.05 -0.04 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