Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (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 256.19369999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5653,-.4659,-1.2378;-4.02,-2.4033,.2017;-2.4282,1.9083,-.3864;.4269,2.6595,1.1907;1.6785,2.555,-.7205;-.8408,.3882,.4739;5.8217,-1.3787,.9958;-1.1073,-1.0589,.3206;-2.4676,-.6465,-.3045;.0864,-1.5816,-.4864;-2.0086,.8126,-.088;-3.7253,-1.0268,.4394;.4113,.6828,.0138;1.0081,-.3888,-.5229;-4.9103,-.18,-.0106;.9202,2.0482,.0911;3.5635,-.8794,.2119;5.026,-1.0448,-.1818;-1.1893,-1.5441,1.3026;-2.5373,-.8844,-1.3753;-.212,-1.8873,-1.4945;.5558,-2.4293,.0241;-3.6016,-.9004,1.5215;-5.8338,-.5406,.4552;-4.7846,.8744,.2498;-5.0536,-.2535,-1.0945;-3.2718,-2.9244,.5397;3.4575,-.082,.9565;3.1822,-1.807,.6542;5.1452,-1.8437,-.9222;5.4211,-.1217,-.6204;5.4616,-2.2322,1.4217;5.7153,-.6486,1.6993;6.8172,-1.5447,1.0338; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 16 8 11 13 18 32 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1.7152 1.808 1.4276 0.9724 1.2106 1.3514 1.2209 1.4794 1.3637 1.3661 1.4599 1.0196 1.0195 1.01 1.5528 1.5328 1.0984 1.5448 1.5099 1.0991 1.5079 1.0949 1.0952 1.5244 1.0965 1.3389 1.4592 1.0954 1.0933 1.0958 1.5236 1.0961 1.0961 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 8 8 11 18 18 18 32 32 33 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 1 18 18 28 7 7 7 17 17 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 27 11 13 13 32 33 34 33 34 34 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 29 28 29 29 17 30 31 30 31 31 100.2135 107.4569 96.1689 109.9469 125.3808 109.6276 109.6303 127.2421 105.9259 101.2327 101.2229 86.5451 104.3496 110.6647 124.1149 114.3192 112.2227 86.224 117.6759 112.9703 114.6033 111.0884 111.8789 102.6518 111.5758 110.6288 111.4185 111.1968 109.2608 132.8467 135.8321 91.0452 109.4367 109.0254 107.3832 111.2328 111.298 108.3605 111.7749 120.2381 127.9308 121.9709 127.4271 110.5467 110.3026 112.0885 110.8786 108.2479 106.7556 108.3793 125.4415 109.8207 124.7378 110.3403 108.9597 108.9674 110.3245 110.2626 107.9315 109.8511 108.6022 108.6043 110.9887 110.9843 107.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 32 32 32 33 33 33 34 34 34 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 1 28 28 28 29 29 29 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 17 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 10 13 18 28 29 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 30 31 17 30 31 17 30 31 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 30 31 7 30 31 7 30 31 -92.9703 89.9973 178.4383 -60.2939 57.2421 61.1176 -177.0176 -59.818 -1.022 123.3473 -115.741 -132.2285 -7.8591 113.0525 -173.4975 1.0256 -53.6549 120.8681 4.101 -178.4137 -109.3487 68.1366 57.9473 -63.6079 179.4983 -57.9334 -179.4885 63.6177 -179.987 58.4578 -58.436 0.8989 -114.9837 112.2246 -104.1118 140.0056 7.214 112.041 -3.8416 -136.6332 8.1747 -111.2468 126.8903 103.8083 -15.6132 -137.476 -111.6935 128.885 7.0221 173.2624 -0.9735 -67.9386 117.8255 60.0759 -114.16 -78.7607 160.7107 39.7685 -177.8731 61.5983 -59.3438 54.5134 -66.0152 173.0426 176.15 -6.3664 -64.3189 113.1647 57.8339 -124.6825 52.9868 173.6811 -65.0543 173.7575 -65.5482 55.7164 -63.5914 57.1029 178.3675 179.0021 1.6904 1.7567 -175.5551 32.9739 -147.045 -149.9872 29.9939 -179.9822 -59.8661 59.9019 59.5651 179.6812 -60.5508 -59.56 60.5561 -179.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00277 0.00461 0.00480 0.00633 0.00659 0.00799 0.00928 0.00996 0.01650 0.01761 0.01879 0.02282 0.03083 0.03167 0.03810 0.04303 0.04552 0.04588 0.04960 0.05090 0.05134 0.05384 0.05574 0.05668 0.05709 0.05731 0.05832 0.05892 0.06188 0.07180 0.07283 0.07614 0.08002 0.08158 0.08233 0.08910 0.10379 0.10664 0.12163 0.12769 0.13757 0.14798 0.15882 0.15986 0.16002 0.16015 0.16139 0.16413 0.16575 0.18230 0.19609 0.20229 0.21420 0.22394 0.23287 0.23388 0.24057 0.25055 0.25298 0.25767 0.26146 0.27608 0.28331 0.29092 0.29973 0.30532 0.31221 0.32304 0.33088 0.33758 0.33864 0.34049 0.34096 0.34155 0.34168 0.34194 0.34211 0.34227 0.34274 0.34367 0.34453 0.35012 0.36615 0.41272 0.42585 0.43485 0.44628 0.44703 0.46326 0.48762 0.52914 0.55531 0.68561 0.88795 0.99246 -1.11751196e-11 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 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 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 3.34816 3.49989 2.70508 1.82766 2.29276 2.37141 2.39382 2.81311 2.64892 2.71583 2.85549 1.93631 1.93625 1.93538 2.94164 2.92001 2.07010 2.92089 2.89562 2.07048 2.88824 2.07633 2.06472 2.87850 2.08093 2.55897 2.85257 2.06623 2.06531 2.06949 2.87895 2.06596 2.06427 2.06091 2.06100 1.75821 1.88514 1.62284 1.91472 2.24863 1.95240 1.95005 1.93738 1.87654 1.87210 1.87127 1.55205 1.82431 1.95430 2.13036 2.00262 1.94422 1.48461 2.06518 1.97539 2.06240 1.93423 1.91056 1.77889 1.96902 1.94000 1.93008 1.97750 1.87014 2.30929 2.35717 1.61658 1.92880 1.86925 1.91580 1.94963 1.89427 1.90593 1.89998 2.14903 2.23404 2.17512 2.14717 1.95932 1.92463 1.92868 1.92321 1.90251 1.89160 1.89244 2.23934 2.05295 1.99088 1.86609 1.91915 1.92609 1.92488 1.92203 1.90547 1.93004 1.85826 1.85521 1.95577 1.95563 1.90371 -0.17475 3.03176 3.06385 -1.12950 0.97356 1.18531 -2.97057 -0.90342 -0.08682 2.05867 -2.11748 -2.41315 -0.26766 1.83938 -3.03732 0.08751 -0.97110 2.15373 0.14088 -2.98457 -1.79743 1.36032 1.04817 -1.08044 -3.10848 -1.05673 3.09784 1.06981 3.13863 1.01002 -1.01802 0.07890 -2.00591 2.00850 -1.78012 2.41825 0.14948 2.06495 -0.01986 -2.28863 0.27526 -1.79471 2.38732 1.98594 -0.08403 -2.18519 -1.83847 2.37474 0.27359 3.04017 -0.08388 -1.15556 2.00357 1.06889 -2.05516 -1.26326 2.94067 0.83839 -3.01271 1.19122 -0.91106 1.03481 -1.04444 3.13647 2.98835 -0.21205 -1.19735 1.88544 0.90255 -2.29784 1.06144 -3.11716 -1.02605 -3.10754 -1.00296 1.08814 -1.01210 1.09249 -3.09959 3.13720 0.05331 -0.02156 -3.10544 0.07377 -3.07292 -3.04842 0.08807 3.11236 -1.10059 1.04604 1.02621 3.09645 -1.04010 -1.07792 0.99232 3.13895 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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1.90593 1.89998 2.14903 2.23404 2.17512 2.14717 1.95932 1.92463 1.92868 1.92320 1.90251 1.89161 1.89244 2.23934 2.05295 1.99088 1.86608 1.91916 1.92610 1.92488 1.92203 1.90547 1.93005 1.85826 1.85521 1.95577 1.95563 1.90371 -0.17474 3.03176 3.06385 -1.12951 0.97356 1.18530 -2.97057 -0.90343 -0.08681 2.05868 -2.11747 -2.41315 -0.26765 1.83938 -3.03733 0.08751 -0.97110 2.15373 0.14087 -2.98456 -1.79743 1.36032 1.04816 -1.08045 -3.10848 -1.05673 3.09784 1.06981 3.13862 1.01001 -1.01802 0.07890 -2.00591 2.00849 -1.78012 2.41825 0.14947 2.06495 -0.01986 -2.28864 0.27525 -1.79472 2.38732 1.98594 -0.08404 -2.18519 -1.83847 2.37474 0.27359 3.04018 -0.08387 -1.15556 2.00358 1.06890 -2.05515 -1.26326 2.94067 0.83840 -3.01271 1.19122 -0.91106 1.03482 -1.04444 3.13647 2.98835 -0.21205 -1.19735 1.88544 0.90255 -2.29784 1.06145 -3.11715 -1.02605 -3.10754 -1.00295 1.08815 -1.01209 1.09249 -3.09959 3.13720 0.05331 -0.02156 -3.10545 0.07377 -3.07292 -3.04843 0.08807 3.11236 -1.10059 1.04604 1.02621 3.09645 -1.04011 -1.07792 0.99231 3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000026 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.797739e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 16 8 11 13 18 32 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1.7718 1.8521 1.4315 0.9672 1.2133 1.2549 1.2668 1.4886 1.4017 1.4372 1.5111 1.0247 1.0246 1.0242 1.5566 1.5452 1.0955 1.5457 1.5323 1.0956 1.5284 1.0987 1.0926 1.5232 1.1012 1.3541 1.5095 1.0934 1.0929 1.0951 1.5235 1.0933 1.0924 1.0906 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 8 8 11 18 18 18 32 32 33 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 1 18 18 28 7 7 7 17 17 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 27 11 13 13 32 33 34 33 34 34 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 29 28 29 29 17 30 31 30 31 31 100.7382 108.0104 92.9819 109.7054 128.8372 111.8643 111.7294 111.004 107.5178 107.2633 107.2156 88.9259 104.5253 111.9732 122.0604 114.7416 111.3956 85.0621 118.3262 113.1815 118.167 110.8232 109.4669 101.9229 112.8167 111.154 110.5857 113.3022 107.1514 132.3127 135.0556 92.6233 110.5122 107.1002 109.7672 111.7053 108.5339 109.2019 108.8609 123.1304 128.0012 124.6254 123.024 112.2607 110.2734 110.5053 110.1916 109.0056 108.381 108.4286 128.305 117.6253 114.069 106.9188 109.9595 110.3571 110.2872 110.1242 109.1756 110.5834 106.4703 106.2959 112.0572 112.0492 109.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 32 32 32 33 33 33 34 34 34 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 1 28 28 28 29 29 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 14 14 17 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 10 13 18 28 29 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 30 31 17 30 31 17 30 31 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 30 31 7 30 31 7 30 -10.0122 173.7071 175.5457 -64.7158 55.7808 67.913 -170.201 -51.7624 -4.9742 117.9533 -121.3225 -138.2632 -15.3356 105.3886 -174.0259 5.0141 -55.6402 123.3998 8.0716 -171.003 -102.9849 77.9405 60.0556 -61.9049 -178.1028 -60.546 177.4934 61.2956 179.8302 57.8697 -58.3282 4.5208 -114.9303 115.0785 -101.9933 138.5556 8.5644 118.3132 -1.1379 -131.1291 15.7711 -102.8295 136.7833 113.7858 -4.8147 -125.2019 -105.3367 136.0628 15.6756 174.1892 -4.8058 -66.2088 114.7962 61.2431 -117.7519 -72.3795 168.488 48.0364 -172.6157 68.2518 -52.1998 59.2903 -59.8422 179.7063 171.2197 -12.1494 -68.6032 108.0277 51.7123 -131.6568 60.8163 -178.5999 -58.7886 -178.0491 -57.4653 62.346 -57.9888 62.5949 -177.5937 179.7482 3.0547 -1.2352 -177.9287 4.2269 -176.0652 -174.6618 5.0461 178.325 -63.0592 59.9338 58.7976 177.4135 -59.5935 -61.7603 56.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19369999999986 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9.912568 6.088147 2.181337 1.090586 6.994654 7.204850 4.796722 4.873412 9.261876 10.884343 10.046041 9.764616 8.595154 3.080547 2.504164 0.000000 2.911519 9.196581 8.592426 7.226512 5.250817 6.720582 2.097055 6.512492 7.788108 5.116101 7.781441 9.084096 5.590860 4.478522 10.302872 6.000038 2.181274 1.090633 6.804430 7.750940 5.312950 4.797595 9.290602 11.206747 10.449246 10.325781 8.648027 2.523739 3.078597 1.776586 0.000000 4.443459 8.648308 9.125233 8.868253 7.199197 7.484759 1.024653 6.776135 7.750168 5.256476 8.230606 8.914573 6.750647 5.411528 10.037525 7.642448 2.735117 2.118120 7.120993 7.383665 4.978851 4.766580 9.397148 10.893250 10.424572 9.800537 8.165538 3.063374 2.571873 2.430947 2.970550 0.000000 4.424127 8.853407 9.466760 8.779759 7.117968 7.519237 1.024621 6.826245 8.037139 5.393523 8.483478 9.121962 6.745910 5.440488 10.401057 7.575971 2.736885 2.116497 6.951783 7.885345 5.448437 4.699636 9.427889 11.198019 10.790432 10.326247 8.223673 2.550181 3.101536 2.971017 2.422597 1.652814 0.000000 4.825822 10.012323 10.120257 9.328152 7.421087 8.371463 1.024160 7.845881 8.962018 6.331941 9.261302 10.180738 7.434282 6.159433 11.355544 8.080371 3.391418 2.107511 8.141655 8.699376 6.222197 5.847101 10.559929 12.230025 11.664904 11.195809 9.475912 3.677646 3.691043 2.393493 2.393658 1.649748 1.649216 0.000000 0.5162197 0.2100665 0.1557016 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018712409 0.002405759 -0.022611083 -0.002792797 -0.007672405 -0.001410985 -0.001679024 0.003941453 0.001143054 0.026193048 -0.028744371 -0.052029763 0.021482672 0.005578572 -0.028198413 0.006443912 -0.005555059 0.025260437 -0.006294520 -0.006883048 0.043520817 -0.006163954 0.000894876 0.005726700 -0.006315032 0.002505074 0.000938846 -0.005158256 -0.012330947 0.001999873 -0.017039989 -0.004335955 -0.016821824 -0.008511327 -0.005678876 -0.001165201 0.029246072 0.009366344 -0.015683998 -0.013777915 -0.011293253 0.002524349 -0.008408376 -0.004696082 -0.002300918 -0.042230419 0.060935218 0.094216247 0.005143639 -0.005619824 0.015738323 0.000605753 0.005460257 -0.034881774 -0.001397929 -0.000198822 -0.002766091 -0.002762657 0.000565448 0.002940295 0.003161691 -0.003465590 -0.001974279 -0.002310041 -0.002911169 -0.003483221 0.004812116 0.005189624 0.002074729 0.001274223 -0.000221066 0.001439000 0.002546830 -0.001797666 -0.000186377 0.001398610 0.000436847 -0.000210285 -0.004387230 0.002539631 -0.001479849 0.000437815 -0.000102417 -0.001167761 0.000950181 0.000274282 0.000340146 0.000832250 0.001293880 0.002967546 0.000256917 -0.002187331 0.002271152 -0.006243301 -0.003499650 0.004305615 -0.005197440 0.003999352 0.005510856 0.017172067 0.001806915 -0.026546165 0.094216247 0.016872154 4 -1237.38092808 PT36690.900S 2021-10-12T04:35:21.000 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 S O O O O N N 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 0.089826 -0.579878 -0.516239 -0.717555 -0.594616 -0.452372 -0.509711 0.039728 -0.193690 -0.206550 0.565299 0.175812 0.286923 -0.211203 -0.328524 0.447027 -0.358215 -0.106779 0.125837 0.142647 0.129523 0.128248 0.096831 0.110139 0.126595 0.111935 0.326626 0.170480 0.168728 0.196928 0.197229 0.377158 0.377671 0.384142 -0.00000 -14.48133 -14.35701 -10.29371 -10.27361 -10.25294 -10.24395 -10.23436 -10.23034 -10.22082 -10.20942 -10.20455 -10.20080 -10.17522 -7.95384 -5.91914 -5.91518 -5.90882 -1.04632 -1.02425 -1.01971 -0.99682 -0.96924 -0.90856 -0.83707 -0.80679 -0.78032 -0.74707 -0.72869 -0.67908 -0.64886 -0.61900 -0.60600 -0.60176 -0.58980 -0.56391 -0.55028 -0.52320 -0.52287 -0.48526 -0.48287 -0.47328 -0.46793 -0.43707 -0.43437 -0.42459 -0.41452 -0.40698 -0.39925 -0.39651 -0.39401 -0.39027 -0.38414 -0.37753 -0.37135 -0.36390 -0.36096 -0.35116 -0.33340 -0.31807 -0.30267 -0.28050 -0.27010 -0.25915 -0.22220 -0.21837 -0.20673 -0.19469 -0.01346 0.00869 0.01537 0.04018 0.06793 0.07456 0.08388 0.08610 0.09806 0.10932 0.11845 0.12445 0.12646 0.13245 0.14098 0.14467 0.15172 0.15844 0.16464 0.17546 0.18219 0.18271 0.18993 0.20347 0.20777 0.22015 0.23295 0.24388 0.26192 0.28512 0.29605 0.30068 0.31595 0.32884 0.34171 0.34445 0.37802 0.38548 0.41471 0.42531 0.45818 0.46875 0.48438 0.49576 0.50150 0.51546 0.52510 0.53132 0.54692 0.55549 0.56622 0.57588 0.58530 0.58772 0.59871 0.60813 0.62183 0.62461 0.62937 0.63961 0.65373 0.66750 0.67154 0.67753 0.68909 0.69030 0.70795 0.72857 0.73533 0.75666 0.76611 0.76924 0.77714 0.77989 0.78862 0.79912 0.80732 0.81043 0.82093 0.82225 0.82729 0.83335 0.85014 0.85305 0.85802 0.86532 0.87008 0.88512 0.89076 0.89815 0.90169 0.91054 0.92097 0.93412 0.94323 0.95011 0.95704 0.96417 0.97013 0.98955 0.99773 1.01213 1.01946 1.02677 1.03401 1.04570 1.04886 1.06669 1.07767 1.10459 1.12541 1.14194 1.15620 1.16021 1.18626 1.21085 1.22464 1.25654 1.28533 1.29703 1.30480 1.31271 1.34300 1.36114 1.38142 1.40132 1.43121 1.45728 1.48641 1.48715 1.51487 1.52374 1.54250 1.54534 1.57516 1.59421 1.60968 1.62229 1.62916 1.63570 1.65547 1.66703 1.68502 1.70208 1.71294 1.72365 1.75138 1.75828 1.77323 1.77931 1.79629 1.80216 1.83388 1.83808 1.84139 1.85085 1.86368 1.87173 1.88336 1.88669 1.90879 1.91649 1.92786 1.93180 1.95418 1.96780 1.97937 1.98094 2.00406 2.01465 2.01922 2.03003 2.03903 2.04575 2.05586 2.06958 2.07618 2.09332 2.09531 2.10822 2.12061 2.12752 2.12957 2.14855 2.16091 2.16420 2.16716 2.19751 2.21408 2.22778 2.25729 2.26486 2.27361 2.28522 2.31324 2.31952 2.32608 2.33337 2.36204 2.39371 2.40751 2.42512 2.43953 2.46048 2.47179 2.48639 2.49492 2.51648 2.53389 2.54852 2.56661 2.57999 2.59000 2.62054 2.63431 2.65282 2.66583 2.67756 2.68952 2.70270 2.71634 2.72407 2.72955 2.73908 2.74732 2.76889 2.77326 2.78060 2.79964 2.80473 2.81579 2.82923 2.83748 2.85233 2.88383 2.89761 2.90285 2.91395 2.93154 2.95091 2.96995 2.98729 3.00283 3.01324 3.08202 3.10841 3.11395 3.20705 3.21237 3.21951 3.24154 3.26392 3.28137 3.29484 3.31404 3.36744 3.38885 3.43307 3.43529 3.45312 3.47231 3.49666 3.50511 3.51002 3.89643 3.94721 3.95516 4.03257 4.16139 4.16547 4.22978 4.27866 4.31975 4.36419 4.45517 4.51350 4.55967 4.56487 4.62809 4.70331 4.72691 4.90150 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 S O O O O N N 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 0.151557 -0.572209 -0.516905 -0.652034 -0.638962 -0.500350 -0.522102 0.050346 -0.188434 -0.218358 0.558418 0.165141 0.187350 -0.180089 -0.324551 0.497980 -0.377828 -0.115485 0.119943 0.134929 0.138184 0.137067 0.095916 0.113176 0.121754 0.113455 0.326553 0.172190 0.172962 0.198613 0.198171 0.382862 0.382832 0.387907 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.9617 -30.4570 5.1497 39.7144 7.6471 -148.0250 -108.4647 -72.7977 2.6789 1.1838 90.5947 -65.0775 -25.5172 -72.7977 2.6789 1.1838 783.8548 -365.7720 5.3971 155.4214 -400.7571 53.3578 -0.4701 -48.1453 19.1696 -22.4374 -1307.6688 -2842.8529 -313.6482 -2110.5744 133.1242 -601.9497 137.3252 -61.9133 104.2476 -685.0582 -972.2871 -393.0340 5.3860 35.2939 -13.8715 0 -1237.3809281 2.623E-9 3.461E-6 67.3549151,-48.3835262,-18.9713889,-54.123296,1.991689,0.8801517 C01 [X(C11H16N2O4S1)] 9.8206796 -11.9827037 2.0260412 0.000001904 -0.000003861 -0.000000424 -0.000002711 0.000005622 0.000001054 0.000003316 0.000000992 -0.000005482 0.000005075 0.000000443 -0.000008076 0.000004597 -0.000002482 -0.000005701 0.000002717 0.000002317 -0.000003467 -0.000002433 -0.000005013 0.000006276 -0.000000407 0.000002527 -0.000001084 0.000000120 0.000002274 -0.000001279 -0.000000434 0.000000187 0.000000475 0.000001505 0.000001210 -0.000003780 -0.000000693 0.000004989 -0.000001337 0.000001132 -0.000000614 -0.000003879 0.000000933 -0.000000319 -0.000001054 -0.000000390 0.000004550 -0.000002300 0.000004172 -0.000000348 -0.000005248 -0.000000930 -0.000002699 0.000002693 -0.000000014 -0.000006346 0.000003906 -0.000001073 0.000004563 -0.000000935 -0.000000064 0.000000754 -0.000000145 -0.000000573 -0.000001457 0.000001666 -0.000001648 0.000001119 0.000001943 -0.000000634 0.000006627 -0.000002637 -0.000000863 0.000006603 -0.000002331 0.000001192 0.000004104 -0.000004025 -0.000000378 0.000002965 -0.000000856 -0.000003132 0.000006153 0.000001359 -0.000001598 -0.000001430 0.000003095 -0.000000986 -0.000003875 0.000003747 0.000000331 -0.000007483 0.000003576 -0.000000195 -0.000004980 0.000002887 -0.000002745 -0.000006163 0.000007424 -0.000003048 -0.000003814 0.000006884 -0.000002044 -0.000007114 0.000007056 256.19369999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8456,.6591,-.0988;-3.4744,-2.4717,.9466;-2.6664,1.5543,-1.357;-.3876,3.8028,.0341;1.7699,3.2143,-.3518;-1.0908,1.0302,.3663;5.4952,-2.4588,.2725;-1.0352,-.4076,.7477;-2.2716,-.6665,-.1619;.3869,-.8602,.3472;-2.1267,.8214,-.5547;-3.579,-1.1161,.4989;.2394,1.5208,.1306;1.1018,.4771,.1563;-4.7512,-1.0542,-.4719;.5545,2.9818,-.0808;3.428,-1.0625,.2578;4.9233,-1.0937,-.032;-1.2148,-.5549,1.8183;-2.0508,-1.3178,-1.0148;.4021,-1.4427,-.5843;.8359,-1.4833,1.1243;-3.7832,-.4556,1.3559;-5.6764,-1.3462,.0323;-4.8663,-.0425,-.8691;-4.5841,-1.7384,-1.3105;-2.8399,-2.4976,1.6761;3.2397,-1.3106,1.3058;2.9066,-1.7798,-.38;5.1413,-.8943,-1.0818;5.4753,-.3856,.5873;5.0544,-3.1917,-.2919;5.3703,-2.7112,1.2577;6.5001,-2.4878,.0772; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8456,.6591,-.0988;-3.4744,-2.4717,.9466;-2.6664,1.5543,-1.357;-.3876,3.8028,.0341;1.7699,3.2143,-.3518;-1.0908,1.0302,.3663;5.4952,-2.4588,.2725;-1.0352,-.4076,.7477;-2.2716,-.6665,-.1619;.3869,-.8602,.3472;-2.1267,.8214,-.5547;-3.579,-1.1161,.4989;.2394,1.5208,.1306;1.1018,.4771,.1563;-4.7512,-1.0542,-.4719;.5545,2.9818,-.0808;3.428,-1.0625,.2578;4.9233,-1.0937,-.032;-1.2148,-.5549,1.8183;-2.0508,-1.3178,-1.0148;.4021,-1.4427,-.5843;.8359,-1.4833,1.1243;-3.7832,-.4556,1.3559;-5.6764,-1.3462,.0323;-4.8663,-.0425,-.8691;-4.5841,-1.7384,-1.3105;-2.8399,-2.4976,1.6761;3.2397,-1.3106,1.3058;2.9066,-1.7798,-.38;5.1413,-.8943,-1.0818;5.4753,-.3856,.5873;5.0544,-3.1917,-.2919;5.3703,-2.7112,1.2577;6.5001,-2.4878,.0772; 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 16 8 11 13 18 32 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1.7718 1.8521 1.4315 0.9672 1.2133 1.2549 1.2668 1.4886 1.4017 1.4372 1.5111 1.0247 1.0246 1.0242 1.5566 1.5452 1.0955 1.5457 1.5323 1.0956 1.5284 1.0987 1.0926 1.5232 1.1012 1.3541 1.5095 1.0934 1.0929 1.0951 1.5235 1.0933 1.0924 1.0906 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 12 8 8 11 18 18 18 32 32 33 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 1 18 18 28 7 7 7 17 17 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 27 11 13 13 32 33 34 33 34 34 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 29 28 29 29 17 30 31 30 31 31 100.7382 108.0104 92.9819 109.7054 128.8372 111.8643 111.7294 111.004 107.5178 107.2633 107.2156 88.9259 104.5253 111.9732 122.0604 114.7416 111.3956 85.0621 118.3262 113.1815 118.167 110.8232 109.4669 101.9229 112.8167 111.154 110.5857 113.3022 107.1514 132.3127 135.0556 92.6233 110.5122 107.1002 109.7672 111.7053 108.5339 109.2019 108.8609 123.1304 128.0012 124.6254 123.024 112.2607 110.2734 110.5053 110.1916 109.0056 108.381 108.4286 128.305 117.6253 114.069 106.9188 109.9595 110.3571 110.2872 110.1242 109.1756 110.5834 106.4703 106.2959 112.0572 112.0492 109.0743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 14 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 32 32 32 33 33 33 34 34 34 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 1 28 28 28 29 29 29 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 17 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 10 13 18 28 29 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 30 31 17 30 31 17 30 31 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 30 31 7 30 31 7 30 31 -10.0122 173.7071 175.5457 -64.7158 55.7808 67.913 -170.201 -51.7624 -4.9742 117.9533 -121.3225 -138.2632 -15.3356 105.3886 -174.0259 5.0141 -55.6402 123.3998 8.0716 -171.003 -102.9849 77.9405 60.0556 -61.9049 -178.1028 -60.546 177.4934 61.2956 179.8302 57.8697 -58.3282 4.5208 -114.9303 115.0785 -101.9933 138.5556 8.5644 118.3132 -1.1379 -131.1291 15.7711 -102.8295 136.7833 113.7858 -4.8147 -125.2019 -105.3367 136.0628 15.6756 174.1892 -4.8058 -66.2088 114.7962 61.2431 -117.7519 -72.3795 168.488 48.0364 -172.6157 68.2518 -52.1998 59.2903 -59.8422 179.7063 171.2197 -12.1494 -68.6032 108.0277 51.7123 -131.6568 60.8163 -178.5999 -58.7886 -178.0491 -57.4653 62.346 -57.9888 62.5949 -177.5937 179.7482 3.0547 -1.2352 -177.9287 4.2269 -176.0652 -174.6618 5.0461 178.325 -63.0592 59.9338 58.7976 177.4135 -59.5935 -61.7603 56.8555 179.8485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00214 0.00232 0.00321 0.00339 0.00434 0.00504 0.00597 0.00931 0.01128 0.01381 0.01803 0.01925 0.02771 0.02842 0.02911 0.03327 0.03964 0.04058 0.04192 0.04329 0.04421 0.04474 0.04506 0.04544 0.04874 0.04911 0.04989 0.05136 0.05401 0.05983 0.06001 0.06710 0.06782 0.06986 0.07332 0.07846 0.09230 0.09728 0.10814 0.11806 0.12348 0.12780 0.12832 0.13405 0.13874 0.14007 0.14212 0.15043 0.15970 0.16070 0.16912 0.17491 0.17728 0.18424 0.18685 0.19161 0.19807 0.20483 0.20965 0.21354 0.22648 0.23442 0.23960 0.25033 0.26556 0.27368 0.27559 0.28082 0.29761 0.30672 0.30980 0.31265 0.32648 0.33255 0.33482 0.33680 0.33844 0.33997 0.34319 0.34367 0.34592 0.34762 0.34833 0.35458 0.35785 0.36795 0.43198 0.43294 0.43754 0.47209 0.52150 0.53776 0.57969 0.74704 0.84130 Angle between quadratic step and forces= 76.10 degrees. 1 2 0.00000918 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 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 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 3.34816 3.49989 2.70508 1.82766 2.29276 2.37141 2.39382 2.81311 2.64892 2.71583 2.85549 1.93631 1.93625 1.93538 2.94164 2.92001 2.07010 2.92089 2.89562 2.07048 2.88824 2.07633 2.06472 2.87850 2.08093 2.55897 2.85257 2.06623 2.06531 2.06949 2.87895 2.06596 2.06427 2.06091 2.06100 1.75821 1.88514 1.62284 1.91472 2.24863 1.95240 1.95005 1.93738 1.87654 1.87210 1.87127 1.55205 1.82431 1.95430 2.13036 2.00262 1.94422 1.48461 2.06518 1.97539 2.06240 1.93423 1.91056 1.77889 1.96902 1.94000 1.93008 1.97750 1.87014 2.30929 2.35717 1.61658 1.92880 1.86925 1.91580 1.94963 1.89427 1.90593 1.89998 2.14903 2.23404 2.17512 2.14717 1.95932 1.92463 1.92868 1.92321 1.90251 1.89160 1.89244 2.23934 2.05295 1.99088 1.86609 1.91915 1.92609 1.92488 1.92203 1.90547 1.93004 1.85826 1.85521 1.95577 1.95563 1.90371 -0.17475 3.03176 3.06385 -1.12950 0.97356 1.18531 -2.97057 -0.90342 -0.08682 2.05867 -2.11748 -2.41315 -0.26766 1.83938 -3.03732 0.08751 -0.97110 2.15373 0.14088 -2.98457 -1.79743 1.36032 1.04817 -1.08044 -3.10848 -1.05673 3.09784 1.06981 3.13863 1.01002 -1.01802 0.07890 -2.00591 2.00850 -1.78012 2.41825 0.14948 2.06495 -0.01986 -2.28863 0.27526 -1.79471 2.38732 1.98594 -0.08403 -2.18519 -1.83847 2.37474 0.27359 3.04017 -0.08388 -1.15556 2.00357 1.06889 -2.05516 -1.26326 2.94067 0.83839 -3.01271 1.19122 -0.91106 1.03481 -1.04444 3.13647 2.98835 -0.21205 -1.19735 1.88544 0.90255 -2.29784 1.06144 -3.11716 -1.02605 -3.10754 -1.00296 1.08814 -1.01210 1.09249 -3.09959 3.13720 0.05331 -0.02156 -3.10544 0.07377 -3.07292 -3.04842 0.08807 3.11236 -1.10059 1.04604 1.02621 3.09645 -1.04010 -1.07792 0.99232 3.13895 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 3.34816 3.49989 2.70508 1.82766 2.29276 2.37141 2.39382 2.81311 2.64892 2.71583 2.85549 1.93631 1.93625 1.93538 2.94164 2.92001 2.07010 2.92089 2.89562 2.07048 2.88824 2.07633 2.06472 2.87850 2.08093 2.55897 2.85257 2.06623 2.06531 2.06949 2.87895 2.06596 2.06427 2.06091 2.06100 1.75822 1.88514 1.62284 1.91472 2.24863 1.95240 1.95005 1.93738 1.87654 1.87210 1.87126 1.55205 1.82431 1.95430 2.13036 2.00262 1.94422 1.48461 2.06518 1.97539 2.06240 1.93423 1.91056 1.77889 1.96902 1.94000 1.93009 1.97750 1.87014 2.30929 2.35717 1.61658 1.92880 1.86925 1.91580 1.94962 1.89427 1.90593 1.89998 2.14903 2.23404 2.17512 2.14718 1.95932 1.92464 1.92868 1.92320 1.90251 1.89161 1.89244 2.23934 2.05295 1.99088 1.86608 1.91916 1.92610 1.92488 1.92203 1.90547 1.93005 1.85826 1.85521 1.95577 1.95563 1.90371 -0.17474 3.03177 3.06385 -1.12951 0.97356 1.18530 -2.97057 -0.90343 -0.08681 2.05868 -2.11747 -2.41314 -0.26765 1.83938 -3.03733 0.08751 -0.97111 2.15373 0.14087 -2.98456 -1.79743 1.36032 1.04815 -1.08046 -3.10849 -1.05674 3.09783 1.06980 3.13861 1.01000 -1.01803 0.07890 -2.00592 2.00849 -1.78013 2.41825 0.14947 2.06495 -0.01987 -2.28864 0.27525 -1.79472 2.38731 1.98593 -0.08404 -2.18519 -1.83848 2.37474 0.27358 3.04018 -0.08387 -1.15555 2.00358 1.06890 -2.05515 -1.26325 2.94068 0.83840 -3.01271 1.19122 -0.91105 1.03482 -1.04444 3.13647 2.98835 -0.21204 -1.19735 1.88544 0.90255 -2.29784 1.06146 -3.11715 -1.02604 -3.10753 -1.00295 1.08815 -1.01209 1.09250 -3.09958 3.13720 0.05331 -0.02156 -3.10545 0.07377 -3.07292 -3.04842 0.08807 3.11235 -1.10059 1.04604 1.02621 3.09645 -1.04011 -1.07792 0.99231 3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000044 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.683983e-11 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 16 8 11 13 18 32 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1.7718 1.8521 1.4315 0.9672 1.2133 1.2549 1.2668 1.4886 1.4017 1.4372 1.5111 1.0247 1.0246 1.0242 1.5566 1.5452 1.0955 1.5457 1.5323 1.0956 1.5284 1.0987 1.0926 1.5232 1.1012 1.3541 1.5095 1.0934 1.0929 1.0951 1.5235 1.0933 1.0924 1.0906 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 8 8 11 18 18 18 32 32 33 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 1 18 18 28 7 7 7 17 17 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 27 11 13 13 32 33 34 33 34 34 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 29 28 29 29 17 30 31 30 31 31 100.7382 108.0104 92.9819 109.7054 128.8372 111.8643 111.7294 111.004 107.5178 107.2633 107.2156 88.9259 104.5253 111.9732 122.0604 114.7416 111.3956 85.0621 118.3262 113.1815 118.167 110.8232 109.4669 101.9229 112.8167 111.154 110.5857 113.3022 107.1514 132.3127 135.0556 92.6233 110.5122 107.1002 109.7672 111.7053 108.5339 109.2019 108.8609 123.1304 128.0012 124.6254 123.024 112.2607 110.2734 110.5053 110.1916 109.0056 108.381 108.4286 128.305 117.6253 114.069 106.9188 109.9595 110.3571 110.2872 110.1242 109.1756 110.5834 106.4703 106.2959 112.0572 112.0492 109.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 32 32 32 33 33 33 34 34 34 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 1 28 28 28 29 29 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 14 14 17 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 10 13 18 28 29 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 30 31 17 30 31 17 30 31 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 30 31 7 30 31 7 30 -10.0122 173.7071 175.5457 -64.7158 55.7808 67.913 -170.201 -51.7624 -4.9742 117.9533 -121.3225 -138.2632 -15.3356 105.3886 -174.0259 5.0141 -55.6402 123.3998 8.0716 -171.003 -102.9849 77.9405 60.0556 -61.9049 -178.1028 -60.546 177.4934 61.2956 179.8302 57.8697 -58.3282 4.5208 -114.9303 115.0785 -101.9933 138.5556 8.5644 118.3132 -1.1379 -131.1291 15.7711 -102.8295 136.7833 113.7858 -4.8147 -125.2019 -105.3367 136.0628 15.6756 174.1892 -4.8058 -66.2088 114.7962 61.2431 -117.7519 -72.3795 168.488 48.0364 -172.6157 68.2518 -52.1998 59.2903 -59.8422 179.7063 171.2197 -12.1494 -68.6032 108.0277 51.7123 -131.6568 60.8163 -178.5999 -58.7886 -178.0491 -57.4653 62.346 -57.9888 62.5949 -177.5937 179.7482 3.0547 -1.2352 -177.9287 4.2269 -176.0652 -174.6618 5.0461 178.325 -63.0592 59.9338 58.7976 177.4135 -59.5935 -61.7603 56.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 34 34 34 1.00e+00 60 F 0.000000 7.130039 0.000000 5.724240 4.708276 0.000000 4.511661 7.052022 3.490566 0.000000 2.783966 7.843384 4.842136 2.269386 0.000000 3.981135 4.275772 2.393050 2.879592 3.669995 0.000000 4.108394 8.994851 9.239642 8.594897 6.815535 7.453643 0.000000 4.112849 3.201507 3.307479 4.319324 4.711219 1.488635 6.861425 0.000000 5.286555 2.436022 2.552608 4.854168 5.606262 2.133615 7.982753 1.556648 0.000000 2.924464 4.226793 4.249240 4.737260 4.359173 2.399482 5.353107 1.545201 2.713737 0.000000 4.995842 3.861954 1.213276 3.501452 4.577146 1.401748 8.338877 2.097149 1.545668 3.155802 0.000000 6.692111 1.431465 3.377559 5.881917 6.934417 3.288715 9.175745 2.652289 1.532296 3.977012 2.640646 0.000000 2.754631 5.513442 3.264547 2.368567 2.333029 1.437157 6.594012 2.392529 3.342887 2.395360 2.560660 4.654963 0.000000 1.771767 5.501082 4.201141 3.646040 2.862936 2.270988 5.285347 2.387349 3.576215 1.528388 3.323752 4.956373 1.354147 0.000000 7.796562 2.377317 3.454548 6.548870 7.794771 4.294887 10.368938 3.964079 2.528752 5.206556 3.226863 1.523234 5.647932 6.082537 0.000000 3.262702 6.857746 3.747045 1.254896 1.266756 2.591413 7.357727 3.834323 4.615601 3.869422 3.475731 5.849332 1.509515 2.574757 6.677761 0.000000 1.852062 7.078380 6.826192 6.187149 4.627314 4.981047 2.494584 4.537555 5.728794 3.049170 5.921502 7.011355 4.105763 2.791433 8.211699 4.972813 0.000000 2.719072 8.566131 8.146858 7.224028 5.348376 6.390558 1.511060 6.048403 7.208829 4.558269 7.324202 8.518923 5.366722 4.136072 9.684618 5.974898 1.523474 0.000000 4.651428 3.088695 4.078967 4.780923 5.274842 2.153228 7.144042 1.095451 2.247340 2.196056 2.890798 2.765025 3.044877 3.032104 4.242693 4.386946 4.924235 6.433517 0.000000 5.359289 2.684283 2.957143 5.485182 5.964596 2.888293 7.739543 2.228532 1.095648 2.829590 2.189422 2.160411 3.822857 3.812110 2.767038 5.113354 5.630457 7.046610 3.050807 0.000000 3.259494 4.292951 4.358268 5.340620 4.859284 3.041022 5.263663 2.216222 2.815979 1.098747 3.394390 4.138701 3.052889 2.173507 5.169116 4.455743 3.163876 4.568244 3.029010 2.493482 0.000000 3.181929 4.425729 5.258260 5.534321 5.011820 3.256457 4.835891 2.190881 3.460943 1.092604 4.111864 4.474049 3.219922 2.202484 5.826430 4.633466 2.765298 4.265675 2.355589 3.596662 1.763256 0.000000 6.877548 2.080361 3.556208 5.604587 6.871756 3.230547 9.553816 2.814921 2.152493 4.309431 2.832868 1.101182 4.646365 5.115917 2.153184 5.718011 7.319588 8.839573 2.611641 3.060284 4.717616 4.737748 0.000000 8.755812 2.636621 4.404909 7.381359 8.740312 5.175661 11.229440 4.788918 3.477412 6.090913 4.200437 2.161010 6.574654 7.020304 1.093401 7.587424 9.111669 10.602992 4.870581 3.773943 6.110470 6.604672 2.475796 0.000000 7.782018 3.336915 2.761792 5.971723 7.410345 4.114805 10.700546 4.174271 2.760747 5.453780 2.889752 2.163567 5.432417 6.077824 1.092916 6.257234 8.432441 9.881446 4.562694 3.094293 5.458705 6.210013 2.508851 1.779977 0.000000 7.900427 2.619783 3.810718 7.079822 8.113000 4.762358 10.228183 4.312941 2.795632 5.313126 3.628024 2.161271 5.997050 6.276101 1.095127 7.085017 8.192064 9.614638 4.747832 2.584937 5.047410 5.947173 3.065400 1.774824 1.774963 0.000000 6.740965 0.967154 5.064317 6.957417 7.615007 4.149820 8.452534 2.913236 2.655965 3.854812 4.062120 1.959743 5.293229 5.166833 3.217156 6.680806 6.584694 8.071996 2.536842 3.042336 4.090577 3.852928 2.272067 3.474708 4.075712 3.540866 0.000000 2.451060 6.823267 7.083799 6.397040 5.038117 5.011551 2.733663 4.404795 5.739722 3.043147 6.066758 6.869074 4.289556 3.014639 8.190302 5.249622 1.093260 2.161290 4.547134 5.777118 3.412097 2.416884 7.075021 9.006754 8.488004 8.260749 6.205542 0.000000 2.455803 6.553997 6.567230 6.495338 5.121915 4.942878 2.754569 4.323461 5.301018 2.779074 5.668389 6.578387 4.274211 2.939168 7.692601 5.319350 1.092366 2.158561 4.828877 5.019136 2.535315 2.576485 7.037070 8.603824 7.979650 7.548311 6.145301 1.781295 0.000000 2.940955 8.990700 8.187259 7.340122 5.364680 6.681275 2.099315 6.460144 7.473272 4.964635 7.486344 8.865165 5.597470 4.441996 9.912568 6.088147 2.181337 1.090586 6.994654 7.204850 4.796722 4.873412 9.261876 10.884343 10.046041 9.764616 8.595154 3.080547 2.504164 0.000000 2.911519 9.196581 8.592426 7.226512 5.250817 6.720582 2.097055 6.512492 7.788108 5.116101 7.781441 9.084096 5.590860 4.478522 10.302872 6.000038 2.181274 1.090633 6.804430 7.750940 5.312950 4.797595 9.290602 11.206747 10.449246 10.325781 8.648027 2.523739 3.078597 1.776586 0.000000 4.443459 8.648308 9.125233 8.868253 7.199197 7.484759 1.024653 6.776135 7.750168 5.256476 8.230606 8.914573 6.750647 5.411528 10.037525 7.642448 2.735117 2.118120 7.120993 7.383665 4.978851 4.766580 9.397148 10.893250 10.424572 9.800537 8.165538 3.063374 2.571873 2.430947 2.970550 0.000000 4.424127 8.853407 9.466760 8.779759 7.117968 7.519237 1.024621 6.826245 8.037139 5.393523 8.483478 9.121962 6.745910 5.440488 10.401057 7.575971 2.736885 2.116497 6.951783 7.885345 5.448437 4.699636 9.427889 11.198019 10.790432 10.326247 8.223673 2.550181 3.101536 2.971017 2.422597 1.652814 0.000000 4.825822 10.012323 10.120257 9.328152 7.421087 8.371463 1.024160 7.845881 8.962018 6.331941 9.261302 10.180738 7.434282 6.159433 11.355544 8.080371 3.391418 2.107511 8.141655 8.699376 6.222197 5.847101 10.559929 12.230025 11.664904 11.195809 9.475912 3.677646 3.691043 2.393493 2.393658 1.649748 1.649216 0.000000 0.5162197 0.2100665 0.1557016 1 -1237.38092808 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.89D+02 7.91D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 4.09D+01 1.65D+00. 102 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 3.72D-01 6.64D-02. 102 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.20D-03 8.68D-03. 102 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 8.22D-06 4.03D-04. 67 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 9.89D-09 9.40D-06. 20 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 9.30D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.03D-14 1.00D-09 XBig12= 8.35D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 600 with 105 vectors. Isotropic polarizability for W= 0.000000 207.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12863.700S 2021-10-12T04:38:47.000 -14.48133 -14.35701 -10.29371 -10.27361 -10.25294 -10.24395 -10.23436 -10.23034 -10.22082 -10.20942 -10.20455 -10.20080 -10.17522 -7.95384 -5.91914 -5.91518 -5.90882 -1.04632 -1.02425 -1.01971 -0.99682 -0.96924 -0.90856 -0.83707 -0.80679 -0.78032 -0.74707 -0.72869 -0.67908 -0.64886 -0.61900 -0.60600 -0.60176 -0.58980 -0.56391 -0.55028 -0.52320 -0.52287 -0.48526 -0.48287 -0.47328 -0.46793 -0.43707 -0.43437 -0.42459 -0.41452 -0.40698 -0.39925 -0.39651 -0.39401 -0.39027 -0.38414 -0.37753 -0.37135 -0.36390 -0.36096 -0.35116 -0.33340 -0.31807 -0.30267 -0.28050 -0.27010 -0.25915 -0.22220 -0.21837 -0.20673 -0.19469 -0.01346 0.00869 0.01537 0.04018 0.06793 0.07456 0.08388 0.08610 0.09806 0.10932 0.11845 0.12445 0.12646 0.13245 0.14098 0.14467 0.15172 0.15844 0.16464 0.17546 0.18219 0.18271 0.18993 0.20347 0.20777 0.22015 0.23295 0.24388 0.26192 0.28512 0.29605 0.30068 0.31595 0.32884 0.34171 0.34445 0.37802 0.38548 0.41471 0.42531 0.45818 0.46875 0.48438 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2.00406 2.01465 2.01922 2.03003 2.03903 2.04575 2.05586 2.06958 2.07618 2.09332 2.09531 2.10822 2.12061 2.12752 2.12957 2.14855 2.16091 2.16420 2.16716 2.19751 2.21408 2.22778 2.25729 2.26486 2.27361 2.28522 2.31324 2.31952 2.32608 2.33337 2.36204 2.39371 2.40751 2.42512 2.43953 2.46048 2.47179 2.48639 2.49492 2.51648 2.53389 2.54852 2.56661 2.57999 2.59000 2.62054 2.63431 2.65282 2.66583 2.67756 2.68952 2.70270 2.71634 2.72407 2.72955 2.73908 2.74732 2.76889 2.77326 2.78060 2.79964 2.80473 2.81579 2.82923 2.83748 2.85233 2.88383 2.89761 2.90285 2.91395 2.93154 2.95091 2.96995 2.98729 3.00283 3.01324 3.08202 3.10841 3.11395 3.20705 3.21237 3.21951 3.24154 3.26392 3.28137 3.29484 3.31404 3.36744 3.38885 3.43307 3.43529 3.45311 3.47231 3.49666 3.50511 3.51002 3.89643 3.94721 3.95516 4.03257 4.16139 4.16547 4.22978 4.27866 4.31975 4.36419 4.45517 4.51350 4.55967 4.56487 4.62809 4.70331 4.72691 4.90150 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 S O O O O N N 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 0.151557 -0.572209 -0.516905 -0.652034 -0.638962 -0.500350 -0.522102 0.050345 -0.188434 -0.218358 0.558418 0.165141 0.187350 -0.180090 -0.324551 0.497980 -0.377828 -0.115485 0.119943 0.134929 0.138184 0.137067 0.095916 0.113176 0.121754 0.113455 0.326553 0.172190 0.172962 0.198613 0.198171 0.382862 0.382832 0.387907 -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 S O O O O N N C C C C C C C C C C C 0.151557 -0.245656 -0.516905 -0.652034 -0.638962 -0.500350 0.631499 0.170288 -0.053506 0.056893 0.558418 0.261057 0.187350 -0.180090 0.023835 0.497980 -0.032676 0.281299 0.00000 263.413 -29.239 213.513 9.469 -13.694 145.038 280.836 -40.349 249.847 10.687 -15.885 177.853 -7.1102 0.0008 0.0023 0.0024 9.0652 16.3416 32.9654 48.2350 60.5520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6914 47.8500 60.4713 68.6864 79.1296 93.3634 106.3767 109.3343 138.6564 152.3269 157.0866 196.5280 215.6724 228.1139 234.2128 250.4334 279.8249 297.3004 299.5253 343.1859 348.5461 402.4512 406.1173 451.0744 465.8589 505.4578 520.4173 564.9747 674.9198 689.7947 746.7696 765.1404 781.2375 788.1839 797.5520 873.5914 890.8223 904.0987 916.2598 932.0660 960.2344 989.1513 1002.9990 1019.4950 1039.7977 1066.8225 1069.4529 1082.1130 1083.9892 1116.6237 1138.0286 1149.2664 1169.9551 1203.6724 1206.9765 1254.1738 1265.4902 1281.9582 1290.8486 1295.2997 1300.4310 1321.7787 1367.4055 1380.4410 1389.3919 1398.4681 1404.7450 1430.3329 1435.1391 1489.9666 1490.5209 1502.9080 1505.1655 1519.0772 1540.0489 1625.7191 1665.1392 1672.3036 1694.3517 1821.8099 2994.3482 3029.7351 3051.3342 3061.2107 3076.7922 3080.6932 3111.3825 3117.0818 3124.3439 3136.8359 3142.2870 3180.2644 3423.5583 3513.0077 3515.7925 3806.8882 6.6884 4.5752 5.8418 4.5005 4.6747 1.9615 4.2157 5.7539 7.5547 5.3994 4.0088 2.9625 2.6475 1.1227 1.3923 4.7967 4.3486 4.5608 1.1658 4.9198 4.5461 7.5085 4.8527 4.9216 2.8547 5.1590 5.5754 4.9127 5.9372 5.5250 4.7511 5.9967 9.1475 6.3656 1.0991 4.7563 2.3094 2.9216 2.7263 1.1743 2.8575 2.2032 2.5960 3.4257 2.7174 2.3294 1.4435 2.4523 2.1374 2.7343 1.8998 1.7762 4.1842 1.5093 1.6654 1.3578 1.7835 2.2987 1.3507 1.3415 1.3417 1.6989 1.1130 1.4728 7.1712 1.5136 1.2159 1.3264 1.4969 1.0461 1.1015 1.0949 1.0544 1.0856 1.1705 9.6580 1.0396 1.0416 12.7288 12.8213 1.0841 1.0704 1.0362 1.0871 1.0569 1.0849 1.0934 1.0592 1.1021 1.1098 1.1032 1.1114 1.0316 1.0936 1.0935 1.0664 0.0042 0.0062 0.0126 0.0125 0.0172 0.0101 0.0281 0.0405 0.0856 0.0738 0.0583 0.0674 0.0726 0.0344 0.0450 0.1772 0.2006 0.2375 0.0616 0.3414 0.3254 0.7165 0.4716 0.5900 0.3650 0.7766 0.8897 0.9239 1.5934 1.5489 1.5611 2.0684 3.2894 2.3299 0.4119 2.1386 1.0798 1.4070 1.3485 0.6011 1.5523 1.2701 1.5387 2.0978 1.7310 1.5620 0.9728 1.6919 1.4798 2.0086 1.4496 1.3823 3.3745 1.2883 1.4294 1.2583 1.6828 2.2258 1.3261 1.3261 1.3368 1.7488 1.2262 1.6536 8.1563 1.7440 1.4136 1.5988 1.8165 1.3683 1.4418 1.4571 1.4075 1.4760 1.6356 15.0393 1.6984 1.7163 21.5300 25.0719 5.7269 5.7892 5.6843 6.0020 5.8948 6.0666 6.2365 6.0636 6.3387 6.4338 6.4181 6.6230 7.1242 7.9519 7.9637 9.1055 9.9825 9.2044 3.6038 5.3122 12.7246 0.5365 4.2705 11.5858 5.3813 40.0590 3.6041 3.6322 3.5928 0.1153 12.5872 19.7414 14.1021 27.2731 142.3374 14.5665 13.1197 4.8862 1.7444 10.2630 15.8661 4.2186 26.7257 17.0636 54.9858 12.3966 12.9851 19.1072 90.8675 14.9473 15.6722 9.8279 5.6096 12.7228 28.3188 7.6234 46.5928 8.9400 11.4684 7.5693 81.8638 66.9161 21.0285 7.6128 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