Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 113 113 493 (6D, 7F) 6-31G(d,p) 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 117 C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] C1[X(C12H13N5O9S2)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 422.2864999999999 -2 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;12;13;14;15;16;3;4;5;6;7;8;9;10;11;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2649,-.3833,.7787;-3.3173,4.2093,1.2643;3.6507,-.0939,.8327;1.9231,-2.479,.6422;-1.5363,.0532,-2.1725;5.8347,.424,2.0756;5.8022,.2572,-.4074;5.4784,-1.799,1.0156;-2.9889,-1.5664,.0371;-4.6219,-4.6591,.8036;-2.849,-4.2182,-.5566;2.9875,-.5945,-.2849;-.1492,-.2369,-.303;-3.2408,-.253,.4575;-1.6463,2.935,-.2412;-1.3077,5.2717,-.1159;2.2056,.2694,-1.1541;1.049,-.7361,-.9977;2.0153,-1.5258,-.0986;2.8262,.4349,-2.521;1.9849,1.6073,-.4895;-1.305,.1002,-.9751;-2.3919,.5877,-.0524;-2.5248,2.0084,.2858;-3.4988,2.5098,1.1234;-1.9686,4.1283,.2062;-3.9559,-2.4144,.6369;-3.7203,-3.8367,.2104;-.1803,-.118,.6995;-.3049,5.2588,-.2356;-1.8195,6.1342,-.2356;.505,-1.1568,-1.8434;3.0221,-.5468,-2.9524;2.1418,.9855,-3.1665;3.7626,.9855,-2.4306;2.0054,1.4829,.5932;2.7731,2.2972,-.791;1.0169,2.0075,-.791;-4.1968,1.7861,1.5442;-3.7744,-2.3558,1.7101;-4.9167,-2.1008,.2288; g16 Output=mol.log NProcShared=16 Mem=2Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 4 5 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 23 24 25 27 27 27 3 6 7 8 25 26 12 19 22 14 27 28 28 17 19 18 22 29 23 24 26 26 30 31 18 20 21 19 32 33 34 35 36 37 38 23 24 25 39 28 40 41 1.6408 1.6304 1.4511 1.4512 1.715 1.7161 1.3926 1.2107 1.2204 1.4019 1.4191 1.3569 1.2219 1.4537 1.3591 1.4722 1.3789 1.01 1.299 1.3813 1.3145 1.3594 1.01 1.01 1.5405 1.5103 1.5101 1.5381 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5068 1.4664 1.379 1.09 1.5034 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 6 6 7 25 1 14 3 3 17 18 18 22 9 24 26 26 30 12 12 12 18 18 20 13 13 13 17 17 19 4 4 12 17 17 17 33 33 34 17 17 17 36 36 37 5 5 13 14 14 22 15 15 23 2 2 24 2 2 15 9 9 9 28 28 40 10 10 11 1 1 1 1 1 1 2 3 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 6 7 8 7 8 8 26 12 27 17 19 19 22 29 29 23 26 30 31 31 18 20 21 20 21 21 17 19 32 19 32 32 12 18 18 33 34 35 34 35 35 36 37 38 37 38 38 13 23 23 22 24 24 23 25 25 24 39 39 15 16 16 28 40 41 40 41 41 11 27 27 103.3145 108.2587 108.1451 107.5904 107.5639 120.6339 89.1832 112.2518 108.0985 121.4908 118.4866 95.9941 122.3507 122.231 115.4183 111.7901 108.8539 120.0002 120.0002 119.9996 87.4343 112.6602 109.9974 118.159 115.0789 111.1796 115.9525 114.1774 95.2063 85.5715 123.22 124.677 132.6731 135.5645 91.0001 109.4711 109.471 109.4714 109.4711 109.4714 109.4713 109.471 109.471 109.471 109.4715 109.4714 109.4714 128.8793 118.4606 112.66 120.1576 118.506 121.3356 120.2819 115.9144 123.8037 109.6011 133.9504 116.4485 116.4474 119.2405 124.3121 109.7926 105.695 105.6947 107.7018 107.7019 119.9996 123.9872 110.1964 125.8164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 26 26 25 25 1 1 27 14 14 14 3 3 3 19 19 19 3 3 17 17 22 22 22 29 29 29 18 18 29 29 9 9 26 26 24 24 30 30 31 31 12 12 12 20 20 20 21 21 21 12 12 12 18 18 18 21 21 21 12 12 12 18 18 18 20 20 20 13 13 17 17 32 32 5 5 13 13 14 14 22 22 15 15 23 23 9 9 40 40 41 41 1 1 1 2 2 2 2 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 3 3 3 25 25 26 26 12 12 14 27 27 27 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 24 24 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 12 12 12 24 39 15 16 17 19 23 28 40 41 18 20 21 18 20 21 4 18 4 18 17 19 32 17 19 32 5 23 5 23 22 24 23 25 2 16 2 15 2 15 13 19 32 13 19 32 13 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 12 4 12 4 12 14 24 14 24 15 25 15 25 2 39 2 39 10 11 10 11 10 11 173.8876 59.9902 -72.2907 -0.0037 179.9966 0.004 -179.9832 -121.8507 120.0013 179.9973 -179.9975 -64.0982 64.1031 -128.8242 111.6246 -13.0257 -0.0152 -119.5664 115.7832 -39.9988 130.9018 -170.8853 0.0153 104.1818 -158.6737 -26.8266 -75.8185 21.326 153.1731 0.0047 -179.8767 -179.995 0.1236 0.0197 179.6893 -179.9943 -0.0001 -0.003 179.9836 143.7881 -36.198 -36.212 143.8018 114.7954 0.0134 -129.141 -130.7836 114.4344 -14.72 3.8805 -110.9015 119.9441 52.9963 172.996 -67.004 -46.7014 73.2982 -166.7017 176.9962 -63.0041 56.996 -27.5048 92.4953 -147.5047 69.2553 -170.7446 -50.7446 -153.0037 -33.0036 86.9964 53.9144 -116.5255 170.4255 -0.0144 -61.6515 127.9087 89.7689 -89.8913 -90.3362 90.0037 -179.6696 0.3367 -0.004 -179.9978 0.003 -179.9972 179.997 -0.0032 178.6079 -1.3334 63.9844 -115.9568 -66.7689 113.2899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 493 A 493 A 923 493 3043.6631665778 41 1.00e+00 60 F Berny optimization. local minimum Step number 88 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00190 0.00276 0.00320 0.00364 0.00440 0.00620 0.00787 0.00822 0.00887 0.01274 0.01329 0.01578 0.01732 0.01907 0.02014 0.02191 0.02216 0.02371 0.02662 0.03162 0.03397 0.03708 0.04051 0.05079 0.05571 0.05662 0.05759 0.05808 0.05861 0.06405 0.06590 0.07303 0.07368 0.07800 0.08407 0.09029 0.10730 0.12089 0.13309 0.14152 0.14665 0.15328 0.15650 0.15823 0.15980 0.16016 0.16116 0.16216 0.16256 0.16554 0.17862 0.18496 0.19741 0.20251 0.20444 0.21025 0.22962 0.23321 0.24143 0.24569 0.24927 0.25267 0.25366 0.25672 0.26166 0.26677 0.26862 0.27029 0.27503 0.27915 0.28818 0.29980 0.30466 0.31450 0.31885 0.32646 0.32920 0.33781 0.34554 0.34694 0.34807 0.34827 0.34833 0.34856 0.34879 0.34932 0.35081 0.35298 0.35407 0.35798 0.36467 0.38026 0.38398 0.41645 0.42301 0.45059 0.45710 0.46076 0.46853 0.47195 0.48043 0.49173 0.51803 0.52705 0.54520 0.57637 0.61090 0.63008 0.64955 0.69504 0.88972 0.94043 0.94433 0.95507 0.99417 2.42938 -1.77477585e-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 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 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 3.31467 2.78597 2.79095 2.78869 3.29295 3.35841 2.61321 2.29442 2.33068 2.64951 2.70550 2.36000 2.39949 2.82948 2.58904 2.70900 2.55429 1.97831 2.43659 2.62250 2.46443 2.58595 1.91290 1.90991 2.98657 2.87794 2.88443 2.94201 2.06271 2.06654 2.06882 2.06578 2.06593 2.06784 2.06733 2.88190 2.78177 2.58253 2.03907 2.92782 2.07047 2.06782 1.71006 1.82910 1.82426 2.01864 2.02364 2.00493 1.54346 1.97303 1.91836 2.21637 2.21251 1.69292 2.11765 2.06925 2.05681 1.95551 1.93347 1.98991 2.05009 1.98391 1.47669 1.98368 1.96077 2.02199 2.00380 1.96698 2.07604 2.02136 1.90225 1.50923 1.96278 1.96795 2.33567 2.37751 1.56940 1.93752 1.91968 1.93043 1.89545 1.88511 1.89454 1.95271 1.91508 1.91958 1.89865 1.89079 1.88560 2.19688 2.09966 1.98579 2.18311 2.04863 2.05131 2.07699 2.02878 2.17727 1.91929 2.12049 2.24317 1.99969 2.11013 2.17136 1.99657 1.91657 1.83724 1.91149 1.90392 1.89454 2.22614 1.99896 2.05804 -3.08026 1.12086 -0.99428 0.00884 -3.11156 -0.00339 -3.07994 -1.94619 1.91327 2.54702 -1.43650 0.72069 2.75694 -2.77668 1.48366 -0.77587 -0.19472 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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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 3.31467 2.78597 2.79095 2.78869 3.29295 3.35841 2.61321 2.29442 2.33068 2.64951 2.70550 2.36000 2.39949 2.82948 2.58904 2.70900 2.55429 1.97831 2.43659 2.62250 2.46443 2.58595 1.91290 1.90991 2.98657 2.87794 2.88443 2.94201 2.06271 2.06654 2.06882 2.06578 2.06593 2.06784 2.06733 2.88190 2.78177 2.58253 2.03907 2.92782 2.07047 2.06782 1.71006 1.82910 1.82426 2.01864 2.02364 2.00493 1.54346 1.97303 1.91836 2.21637 2.21251 1.69292 2.11765 2.06925 2.05681 1.95551 1.93347 1.98991 2.05009 1.98391 1.47669 1.98368 1.96077 2.02199 2.00380 1.96698 2.07604 2.02136 1.90225 1.50923 1.96278 1.96795 2.33567 2.37751 1.56940 1.93752 1.91968 1.93043 1.89545 1.88511 1.89454 1.95271 1.91508 1.91958 1.89865 1.89079 1.88560 2.19688 2.09966 1.98579 2.18311 2.04864 2.05131 2.07699 2.02878 2.17727 1.91929 2.12049 2.24317 1.99969 2.11013 2.17136 1.99657 1.91657 1.83724 1.91149 1.90392 1.89454 2.22614 1.99896 2.05804 -3.08027 1.12085 -0.99429 0.00884 -3.11156 -0.00339 -3.07994 -1.94620 1.91326 2.54702 -1.43650 0.72069 2.75694 -2.77668 1.48366 -0.77587 -0.19472 -2.21757 1.80608 -0.32710 2.78059 -2.91087 0.19682 2.30651 -2.21525 0.02543 -1.13967 0.62175 2.86243 -0.08756 3.09859 -2.92665 0.25950 -0.11497 3.00848 -3.11369 0.01057 -0.00307 3.07087 -2.89233 0.32098 -0.50780 2.70551 2.22402 0.17015 -1.80547 -2.07454 2.15478 0.17916 0.26661 -1.78725 2.52031 0.89433 2.99257 -1.19804 -0.77488 1.32336 -2.86725 -3.13246 -1.03422 1.05836 -0.89806 1.21101 -3.00027 0.75089 2.85996 -1.35132 3.11699 -1.05713 1.01478 0.81626 -2.28998 2.92094 -0.18530 -1.39169 1.78526 2.19578 -0.92765 -0.98763 2.17213 2.64404 -0.47864 -0.51430 2.64621 -0.01300 3.10549 3.11014 -0.05455 3.12011 -0.03051 0.96019 -2.19042 -1.11106 2.02151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.434396e-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 1 1 1 1 2 2 3 4 5 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 23 24 25 27 27 27 3 6 7 8 25 26 12 19 22 14 27 28 28 17 19 18 22 29 23 24 26 26 30 31 18 20 21 19 32 33 34 35 36 37 38 23 24 25 39 28 40 41 1.754 1.4743 1.4769 1.4757 1.7426 1.7772 1.3829 1.2142 1.2333 1.4021 1.4317 1.2489 1.2698 1.4973 1.3701 1.4335 1.3517 1.0469 1.2894 1.3878 1.3041 1.3684 1.0123 1.0107 1.5804 1.5229 1.5264 1.5568 1.0915 1.0936 1.0948 1.0932 1.0932 1.0943 1.094 1.525 1.472 1.3666 1.079 1.5493 1.0956 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 25 1 14 3 3 17 18 18 22 9 24 26 26 30 12 12 12 18 18 20 13 13 13 17 17 19 4 4 12 17 17 17 33 33 34 17 17 17 36 36 37 5 5 13 14 14 22 15 15 23 2 2 24 2 2 15 9 9 9 28 28 40 10 10 11 1 1 1 1 1 1 2 3 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 6 7 8 7 8 8 26 12 27 17 19 19 22 29 29 23 26 30 31 31 18 20 21 20 21 21 17 19 32 19 32 32 12 18 18 33 34 35 34 35 35 36 37 38 37 38 38 13 23 23 22 24 24 23 25 25 24 39 39 15 16 16 28 40 41 40 41 41 11 27 27 97.9792 104.7995 104.5225 115.6595 115.9459 114.8739 88.434 113.0465 109.9141 126.9886 126.7677 96.997 121.3325 118.5592 117.8463 112.0423 110.7799 114.0137 117.4616 113.6696 84.608 113.6564 112.3441 115.8516 114.8092 112.6996 118.9483 115.8154 108.9907 86.4727 112.4588 112.7554 133.8241 136.2214 89.9202 111.0116 109.9898 110.6057 108.6011 108.0091 108.5494 111.8819 109.7261 109.9839 108.7844 108.334 108.0371 125.8721 120.3014 113.7776 125.0829 117.3781 117.5312 119.0027 116.2405 124.7485 109.9675 121.4951 128.5243 114.5737 120.9018 124.4098 114.395 109.8114 105.2663 109.5205 109.0866 108.5492 127.5484 114.5322 117.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 26 26 25 25 1 1 27 14 14 14 3 3 3 19 19 19 3 3 17 17 22 22 22 29 29 29 18 18 29 29 9 9 26 26 24 24 30 30 31 31 12 12 12 20 20 20 21 21 21 12 12 12 18 18 18 21 21 21 12 12 12 18 18 18 20 20 20 13 13 17 17 32 32 5 5 13 13 14 14 22 22 15 15 23 23 9 9 40 40 41 1 1 1 2 2 2 2 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 3 3 3 25 25 26 26 12 12 14 27 27 27 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 24 24 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 12 12 12 24 39 15 16 17 19 23 28 40 41 18 20 21 18 20 21 4 18 4 18 17 19 32 17 19 32 5 23 5 23 22 24 23 25 2 16 2 15 2 15 13 19 32 13 19 32 13 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 12 4 12 4 12 14 24 14 24 15 25 15 25 2 39 2 39 10 11 10 11 10 -176.4857 64.2203 -56.9681 0.5064 -178.2793 -0.1944 -176.4676 -111.5084 109.622 145.9335 -82.3055 41.2924 157.9608 -159.092 85.0073 -44.4542 -11.1567 -127.0575 103.4811 -18.7417 159.316 -166.7806 11.2771 132.1537 -126.9242 1.4572 -65.2981 35.624 164.0054 -5.0167 177.5363 -167.6846 14.8684 -6.5873 172.3731 -178.4014 0.6056 -0.1757 175.948 -165.718 18.3907 -29.0946 155.0142 127.4269 9.749 -103.4457 -118.8624 123.4597 10.265 15.2757 -102.4022 144.4031 51.2413 171.4616 -68.6424 -44.3974 75.8229 -164.2812 -179.4768 -59.2566 60.6394 -51.455 69.3856 -171.9026 43.0229 163.8635 -77.4247 178.5902 -60.5692 58.1426 46.7686 -131.2061 167.3579 -10.6167 -79.7377 102.2877 125.809 -53.15 -56.587 124.454 151.4919 -27.4241 -29.4674 151.6166 -0.7449 177.9316 178.1981 -3.1254 178.7687 -1.7485 55.0148 -125.5024 -63.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 S S O O O O O O O O O N N N N N 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 1.196631 0.221351 -0.499271 -0.531448 -0.574903 -0.594244 -0.596530 -0.599105 -0.404923 -0.629900 -0.620161 -0.183490 -0.529102 -0.226067 -0.515124 -0.628426 0.196920 -0.065651 0.572225 -0.313484 -0.322906 0.566316 0.166021 0.289526 -0.334405 0.281347 -0.030312 0.512837 0.347148 0.301811 0.306285 0.145079 0.108987 0.114116 0.124993 0.123854 0.117278 0.119250 0.154887 0.110828 0.121759 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -26.8075 -13.7408 0.4481 30.1273 -313.0756 -214.6861 -205.2107 25.6067 -0.1742 25.1257 -68.7514 29.6380 39.1134 25.6067 -0.1742 25.1257 -981.0106 -248.3859 -2.1591 -113.2795 -29.7358 -7.0182 4.1348 -37.6835 73.0887 -32.1979 -19023.6364 -4275.3588 -1181.3628 990.5222 128.9402 539.1424 469.4990 -29.6022 70.2591 -2815.3250 -2968.8779 -1009.8102 69.6520 44.8900 -38.2802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2212.4391569 2.199E-9 1.58E-6 -43.5399986,28.3159696,15.224029,29.7145298,15.4014507,9.9284022 C01 [X(C12H13N5O9S2)] -6.5497707 9.6832616 -1.9565809 -0.000000716 -0.000002367 0.000003230 0.000001485 0.000001848 -0.000002852 -0.000001213 -0.000001354 0.000002321 -0.000000467 -0.000000191 0.000000423 0.000001892 0.000000617 -0.000000510 -0.000001683 -0.000002098 0.000003583 0.000000104 -0.000001910 0.000003836 -0.000000103 -0.000001402 0.000002876 -0.000000610 0.000001128 -0.000002015 -0.000003361 0.000000257 -0.000001654 -0.000001858 0.000000171 -0.000000803 -0.000000344 -0.000000919 0.000001679 0.000000136 0.000000133 -0.000000157 -0.000000231 0.000001089 -0.000002378 0.000001269 0.000000812 -0.000001276 0.000002107 0.000001004 -0.000001045 -0.000000033 -0.000000957 0.000001639 0.000000407 -0.000000261 0.000000734 -0.000000270 -0.000000542 0.000000771 0.000000943 -0.000000952 0.000002316 -0.000000852 -0.000000921 0.000001478 0.000000793 0.000000678 -0.000001118 0.000000438 0.000001118 -0.000001703 0.000000974 0.000001326 -0.000001965 0.000001015 0.000001673 -0.000002934 0.000001632 0.000000987 -0.000001648 -0.000001709 0.000000870 -0.000002443 -0.000002493 0.000000392 -0.000001626 -0.000000637 0.000000133 -0.000000637 0.000002350 0.000000638 -0.000000396 0.000002570 0.000001253 -0.000001376 0.000001338 -0.000000158 0.000000667 0.000001549 -0.000001029 0.000002431 0.000001260 -0.000000937 0.000002171 0.000000606 -0.000001504 0.000003039 -0.000001441 -0.000000728 0.000000883 -0.000001201 -0.000001345 0.000002129 -0.000000493 -0.000000753 0.000001260 0.000000641 0.000002013 -0.000003553 -0.000001971 0.000001238 -0.000002985 -0.000001822 0.000000949 -0.000002392 422.2864999999999 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;12;13;14;15;16;3;4;5;6;7;8;9;10;11;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1254,-2.2138,-.5977;-4.7976,4.1101,-.3445;3.6582,-1.8345,.2855;1.085,-2.76,-1.0971;-1.1491,1.0373,-2.4791;5.8088,-2.9801,.4602;5.7201,-.9015,-.9226;4.6646,-2.9922,-1.7637;-2.669,-1.4219,-.2803;-1.9243,-2.8055,2.9686;-.8606,-1.2132,1.7695;2.7269,-1.1549,-.4782;-.2869,.0818,-.5698;-3.2431,-.1702,-.017;-2.3503,3.2415,-.5517;-2.4908,5.5955,-.3805;2.2909,.2678,-.3118;1.01,-.1867,-1.1184;1.533,-1.6423,-.941;3.1966,1.2706,-1.0141;2.0333,.6287,1.1487;-1.2668,.6335,-1.3197;-2.5922,.7891,-.5816;-3.1869,2.1345,-.5272;-4.5259,2.3911,-.4317;-3.0399,4.3447,-.4625;-2.8298,-2.2804,.8541;-1.7721,-2.0747,1.9674;-.5623,-.3952,.3205;-1.5261,5.6425,-.6835;-3.0537,6.3732,-.6964;1.0319,.146,-2.1577;3.3551,.9909,-2.0594;2.7454,2.2676,-.984;4.173,1.3158,-.5246;1.3623,-.0858,1.6328;2.9803,.6497,1.6965;1.5821,1.6232,1.2141;-5.3459,1.6898,-.4276;-3.8336,-2.1554,1.2751;-2.7418,-3.2976,.4604; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 117 C1[X(C12H13N5O9S2)] 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 0 422.2864999999999 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;12;13;14;15;16;3;4;5;6;7;8;9;10;11;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1254,-2.2138,-.5977;-4.7976,4.1101,-.3445;3.6582,-1.8345,.2855;1.085,-2.76,-1.0971;-1.1491,1.0373,-2.4791;5.8088,-2.9801,.4602;5.7201,-.9015,-.9226;4.6646,-2.9922,-1.7637;-2.669,-1.4219,-.2803;-1.9243,-2.8055,2.9686;-.8606,-1.2132,1.7695;2.7269,-1.1549,-.4782;-.2869,.0818,-.5698;-3.2431,-.1702,-.017;-2.3503,3.2415,-.5517;-2.4908,5.5955,-.3805;2.2909,.2678,-.3118;1.01,-.1867,-1.1184;1.533,-1.6423,-.941;3.1966,1.2706,-1.0141;2.0333,.6287,1.1487;-1.2668,.6335,-1.3197;-2.5922,.7891,-.5816;-3.1869,2.1345,-.5272;-4.5259,2.3911,-.4317;-3.0399,4.3447,-.4625;-2.8298,-2.2804,.8541;-1.7721,-2.0747,1.9674;-.5623,-.3952,.3205;-1.5261,5.6425,-.6835;-3.0537,6.3732,-.6964;1.0319,.146,-2.1577;3.3551,.9909,-2.0594;2.7454,2.2676,-.984;4.173,1.3158,-.5246;1.3623,-.0858,1.6328;2.9803,.6497,1.6965;1.5821,1.6232,1.2141;-5.3459,1.6898,-.4276;-3.8336,-2.1554,1.2751;-2.7418,-3.2976,.4604; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 1 1 2 2 3 4 5 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 23 24 25 27 27 27 3 6 7 8 25 26 12 19 22 14 27 28 28 17 19 18 22 29 23 24 26 26 30 31 18 20 21 19 32 33 34 35 36 37 38 23 24 25 39 28 40 41 1.754 1.4743 1.4769 1.4757 1.7426 1.7772 1.3829 1.2142 1.2333 1.4021 1.4317 1.2489 1.2698 1.4973 1.3701 1.4335 1.3517 1.0469 1.2894 1.3878 1.3041 1.3684 1.0123 1.0107 1.5804 1.5229 1.5264 1.5568 1.0915 1.0936 1.0948 1.0932 1.0932 1.0943 1.094 1.525 1.472 1.3666 1.079 1.5493 1.0956 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 7 25 1 14 3 3 17 18 18 22 9 24 26 26 30 12 12 12 18 18 20 13 13 13 17 17 19 4 4 12 17 17 17 33 33 34 17 17 17 36 36 37 5 5 13 14 14 22 15 15 23 2 2 24 2 2 15 9 9 9 28 28 40 10 10 11 1 1 1 1 1 1 2 3 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 6 7 8 7 8 8 26 12 27 17 19 19 22 29 29 23 26 30 31 31 18 20 21 20 21 21 17 19 32 19 32 32 12 18 18 33 34 35 34 35 35 36 37 38 37 38 38 13 23 23 22 24 24 23 25 25 24 39 39 15 16 16 28 40 41 40 41 41 11 27 27 97.9792 104.7995 104.5225 115.6595 115.9459 114.8739 88.434 113.0465 109.9141 126.9886 126.7677 96.997 121.3325 118.5592 117.8463 112.0423 110.7799 114.0137 117.4616 113.6696 84.608 113.6564 112.3441 115.8516 114.8092 112.6996 118.9483 115.8154 108.9907 86.4727 112.4588 112.7554 133.8241 136.2214 89.9202 111.0116 109.9898 110.6057 108.6011 108.0091 108.5494 111.8819 109.7261 109.9839 108.7844 108.334 108.0371 125.8721 120.3014 113.7776 125.0829 117.3781 117.5312 119.0027 116.2405 124.7485 109.9675 121.4951 128.5243 114.5737 120.9018 124.4098 114.395 109.8114 105.2663 109.5205 109.0866 108.5492 127.5484 114.5322 117.9171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 8 26 26 25 25 1 1 27 14 14 14 3 3 3 19 19 19 3 3 17 17 22 22 22 29 29 29 18 18 29 29 9 9 26 26 24 24 30 30 31 31 12 12 12 20 20 20 21 21 21 12 12 12 18 18 18 21 21 21 12 12 12 18 18 18 20 20 20 13 13 17 17 32 32 5 5 13 13 14 14 22 22 15 15 23 23 9 9 40 40 41 41 1 1 1 2 2 2 2 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 3 3 3 25 25 26 26 12 12 14 27 27 27 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 24 24 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 12 12 12 24 39 15 16 17 19 23 28 40 41 18 20 21 18 20 21 4 18 4 18 17 19 32 17 19 32 5 23 5 23 22 24 23 25 2 16 2 15 2 15 13 19 32 13 19 32 13 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 12 4 12 4 12 14 24 14 24 15 25 15 25 2 39 2 39 10 11 10 11 10 11 -176.4857 64.2203 -56.9681 0.5064 -178.2793 -0.1944 -176.4676 -111.5084 109.622 145.9335 -82.3055 41.2924 157.9608 -159.092 85.0073 -44.4542 -11.1567 -127.0575 103.4811 -18.7417 159.316 -166.7806 11.2771 132.1537 -126.9242 1.4572 -65.2981 35.624 164.0054 -5.0167 177.5363 -167.6846 14.8684 -6.5873 172.3731 -178.4014 0.6056 -0.1757 175.948 -165.718 18.3907 -29.0946 155.0142 127.4269 9.749 -103.4457 -118.8624 123.4597 10.265 15.2757 -102.4022 144.4031 51.2413 171.4616 -68.6424 -44.3974 75.8229 -164.2812 -179.4768 -59.2566 60.6394 -51.455 69.3856 -171.9026 43.0229 163.8635 -77.4247 178.5902 -60.5692 58.1426 46.7686 -131.2061 167.3579 -10.6167 -79.7377 102.2877 125.809 -53.15 -56.587 124.454 151.4919 -27.4241 -29.4674 151.6166 -0.7449 177.9316 178.1981 -3.1254 178.7687 -1.7485 55.0148 -125.5024 -63.6592 115.8235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00169 0.00197 0.00252 0.00286 0.00440 0.00475 0.00542 0.00633 0.00809 0.01068 0.01303 0.01378 0.01456 0.01646 0.01708 0.02005 0.02163 0.02910 0.02990 0.03250 0.03424 0.03642 0.04298 0.04366 0.04455 0.04529 0.04572 0.04747 0.04948 0.05499 0.05635 0.05784 0.06074 0.07236 0.07628 0.07729 0.09097 0.09645 0.10099 0.11018 0.12243 0.12377 0.12537 0.12712 0.12865 0.12986 0.13414 0.13740 0.14420 0.14703 0.15000 0.15184 0.15278 0.16451 0.16939 0.17651 0.18237 0.18567 0.18681 0.19200 0.19753 0.20239 0.20497 0.20636 0.20772 0.21337 0.22550 0.22793 0.23635 0.23956 0.24379 0.24657 0.25620 0.25939 0.26480 0.26954 0.28122 0.28463 0.28620 0.29976 0.31099 0.31899 0.33403 0.33602 0.33865 0.33936 0.34093 0.34135 0.34373 0.34496 0.34713 0.34789 0.35056 0.35252 0.37830 0.38146 0.39852 0.42496 0.45139 0.45803 0.46984 0.47374 0.47742 0.48313 0.49195 0.54294 0.55661 0.55779 0.57002 0.58560 0.58644 0.68489 0.76212 0.78943 0.84036 1.82838 Angle between quadratic step and forces= 77.77 degrees. 1 2 0.00000974 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 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 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 3.31467 2.78597 2.79095 2.78869 3.29295 3.35841 2.61321 2.29442 2.33068 2.64951 2.70550 2.36000 2.39949 2.82948 2.58904 2.70900 2.55429 1.97831 2.43659 2.62250 2.46443 2.58595 1.91290 1.90991 2.98657 2.87794 2.88443 2.94201 2.06271 2.06654 2.06882 2.06578 2.06593 2.06784 2.06733 2.88190 2.78177 2.58253 2.03907 2.92782 2.07047 2.06782 1.71006 1.82910 1.82426 2.01864 2.02364 2.00493 1.54346 1.97303 1.91836 2.21637 2.21251 1.69292 2.11765 2.06925 2.05681 1.95551 1.93347 1.98991 2.05009 1.98391 1.47669 1.98368 1.96077 2.02199 2.00380 1.96698 2.07604 2.02136 1.90225 1.50923 1.96278 1.96795 2.33567 2.37751 1.56940 1.93752 1.91968 1.93043 1.89545 1.88511 1.89454 1.95271 1.91508 1.91958 1.89865 1.89079 1.88560 2.19688 2.09966 1.98579 2.18311 2.04863 2.05131 2.07699 2.02878 2.17727 1.91929 2.12049 2.24317 1.99969 2.11013 2.17136 1.99657 1.91657 1.83724 1.91149 1.90392 1.89454 2.22614 1.99896 2.05804 -3.08026 1.12086 -0.99428 0.00884 -3.11156 -0.00339 -3.07994 -1.94619 1.91327 2.54702 -1.43650 0.72069 2.75694 -2.77668 1.48366 -0.77587 -0.19472 -2.21757 1.80609 -0.32710 2.78059 -2.91087 0.19682 2.30652 -2.21525 0.02543 -1.13967 0.62176 2.86243 -0.08756 3.09859 -2.92665 0.25950 -0.11497 3.00848 -3.11369 0.01057 -0.00307 3.07087 -2.89233 0.32098 -0.50780 2.70551 2.22402 0.17015 -1.80547 -2.07454 2.15478 0.17916 0.26661 -1.78726 2.52031 0.89433 2.99257 -1.19804 -0.77488 1.32336 -2.86725 -3.13246 -1.03422 1.05836 -0.89806 1.21101 -3.00027 0.75089 2.85996 -1.35132 3.11699 -1.05713 1.01478 0.81627 -2.28998 2.92095 -0.18530 -1.39168 1.78526 2.19578 -0.92764 -0.98763 2.17213 2.64403 -0.47864 -0.51430 2.64621 -0.01300 3.10549 3.11014 -0.05455 3.12010 -0.03052 0.96019 -2.19043 -1.11106 2.02150 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.31467 2.78597 2.79095 2.78869 3.29295 3.35841 2.61321 2.29442 2.33068 2.64951 2.70550 2.36000 2.39949 2.82948 2.58904 2.70900 2.55429 1.97831 2.43659 2.62250 2.46443 2.58595 1.91290 1.90991 2.98657 2.87794 2.88443 2.94201 2.06271 2.06654 2.06882 2.06578 2.06593 2.06784 2.06733 2.88190 2.78177 2.58253 2.03907 2.92782 2.07047 2.06782 1.71006 1.82910 1.82426 2.01864 2.02364 2.00493 1.54346 1.97303 1.91836 2.21637 2.21251 1.69292 2.11765 2.06925 2.05681 1.95551 1.93347 1.98991 2.05009 1.98391 1.47669 1.98368 1.96077 2.02199 2.00380 1.96698 2.07604 2.02136 1.90225 1.50923 1.96278 1.96795 2.33567 2.37751 1.56940 1.93752 1.91968 1.93043 1.89545 1.88511 1.89454 1.95271 1.91508 1.91958 1.89865 1.89079 1.88560 2.19688 2.09966 1.98579 2.18311 2.04864 2.05131 2.07699 2.02878 2.17727 1.91929 2.12049 2.24317 1.99969 2.11013 2.17136 1.99657 1.91657 1.83724 1.91149 1.90392 1.89454 2.22614 1.99896 2.05804 -3.08026 1.12085 -0.99428 0.00884 -3.11156 -0.00339 -3.07994 -1.94619 1.91326 2.54702 -1.43650 0.72069 2.75694 -2.77668 1.48366 -0.77587 -0.19472 -2.21757 1.80608 -0.32711 2.78059 -2.91087 0.19682 2.30651 -2.21525 0.02543 -1.13967 0.62175 2.86243 -0.08756 3.09860 -2.92665 0.25950 -0.11497 3.00848 -3.11369 0.01057 -0.00307 3.07087 -2.89233 0.32098 -0.50780 2.70551 2.22402 0.17015 -1.80547 -2.07454 2.15478 0.17916 0.26661 -1.78725 2.52031 0.89433 2.99257 -1.19804 -0.77488 1.32336 -2.86725 -3.13246 -1.03422 1.05836 -0.89806 1.21101 -3.00027 0.75089 2.85996 -1.35132 3.11699 -1.05713 1.01478 0.81626 -2.28998 2.92094 -0.18530 -1.39169 1.78526 2.19578 -0.92765 -0.98763 2.17213 2.64404 -0.47863 -0.51430 2.64622 -0.01300 3.10549 3.11014 -0.05455 3.12011 -0.03051 0.96019 -2.19043 -1.11106 2.02150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.838018e-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 1 1 1 1 2 2 3 4 5 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 23 24 25 27 27 27 3 6 7 8 25 26 12 19 22 14 27 28 28 17 19 18 22 29 23 24 26 26 30 31 18 20 21 19 32 33 34 35 36 37 38 23 24 25 39 28 40 41 1.754 1.4743 1.4769 1.4757 1.7426 1.7772 1.3829 1.2142 1.2333 1.4021 1.4317 1.2489 1.2698 1.4973 1.3701 1.4335 1.3517 1.0469 1.2894 1.3878 1.3041 1.3684 1.0123 1.0107 1.5804 1.5229 1.5264 1.5568 1.0915 1.0936 1.0948 1.0932 1.0932 1.0943 1.094 1.525 1.472 1.3666 1.079 1.5493 1.0956 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 25 1 14 3 3 17 18 18 22 9 24 26 26 30 12 12 12 18 18 20 13 13 13 17 17 19 4 4 12 17 17 17 33 33 34 17 17 17 36 36 37 5 5 13 14 14 22 15 15 23 2 2 24 2 2 15 9 9 9 28 28 40 10 10 11 1 1 1 1 1 1 2 3 9 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 6 7 8 7 8 8 26 12 27 17 19 19 22 29 29 23 26 30 31 31 18 20 21 20 21 21 17 19 32 19 32 32 12 18 18 33 34 35 34 35 35 36 37 38 37 38 38 13 23 23 22 24 24 23 25 25 24 39 39 15 16 16 28 40 41 40 41 41 11 27 27 97.9792 104.7995 104.5225 115.6595 115.9459 114.8739 88.434 113.0465 109.9141 126.9886 126.7677 96.997 121.3325 118.5592 117.8463 112.0423 110.7799 114.0137 117.4616 113.6696 84.608 113.6564 112.3441 115.8516 114.8092 112.6996 118.9483 115.8154 108.9907 86.4727 112.4588 112.7554 133.8241 136.2214 89.9202 111.0116 109.9898 110.6057 108.6011 108.0091 108.5494 111.8819 109.7261 109.9839 108.7844 108.334 108.0371 125.8721 120.3014 113.7776 125.0829 117.3781 117.5312 119.0027 116.2405 124.7485 109.9675 121.4951 128.5243 114.5737 120.9018 124.4098 114.395 109.8114 105.2663 109.5205 109.0866 108.5492 127.5484 114.5322 117.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 26 26 25 25 1 1 27 14 14 14 3 3 3 19 19 19 3 3 17 17 22 22 22 29 29 29 18 18 29 29 9 9 26 26 24 24 30 30 31 31 12 12 12 20 20 20 21 21 21 12 12 12 18 18 18 21 21 21 12 12 12 18 18 18 20 20 20 13 13 17 17 32 32 5 5 13 13 14 14 22 22 15 15 23 23 9 9 40 40 41 1 1 1 2 2 2 2 3 3 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 3 3 3 25 25 26 26 12 12 14 27 27 27 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 24 24 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 12 12 12 24 39 15 16 17 19 23 28 40 41 18 20 21 18 20 21 4 18 4 18 17 19 32 17 19 32 5 23 5 23 22 24 23 25 2 16 2 15 2 15 13 19 32 13 19 32 13 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 12 4 12 4 12 14 24 14 24 15 25 15 25 2 39 2 39 10 11 10 11 10 -176.4857 64.2203 -56.9681 0.5064 -178.2793 -0.1944 -176.4676 -111.5084 109.622 145.9335 -82.3055 41.2924 157.9608 -159.092 85.0073 -44.4542 -11.1567 -127.0575 103.4811 -18.7417 159.316 -166.7806 11.2771 132.1537 -126.9242 1.4572 -65.2981 35.624 164.0054 -5.0167 177.5363 -167.6846 14.8684 -6.5873 172.3731 -178.4014 0.6056 -0.1757 175.948 -165.718 18.3907 -29.0946 155.0142 127.4269 9.749 -103.4457 -118.8624 123.4597 10.265 15.2757 -102.4022 144.4031 51.2413 171.4616 -68.6424 -44.3974 75.8229 -164.2812 -179.4768 -59.2566 60.6394 -51.455 69.3856 -171.9026 43.0229 163.8635 -77.4247 178.5902 -60.5692 58.1426 46.7686 -131.2061 167.3579 -10.6167 -79.7377 102.2877 125.809 -53.15 -56.587 124.454 151.4919 -27.4241 -29.4674 151.6166 -0.7449 177.9316 178.1981 -3.1254 178.7687 -1.7485 55.0148 -125.5024 -63.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 493 A 493 A 493 923 493 113 113 3092.1579004463 41 41 41 1.00e+00 60 F 0.000000 11.769504 0.000000 1.754047 10.355439 0.000000 4.107581 9.075777 3.064203 0.000000 7.312827 5.225980 6.244961 4.617369 0.000000 1.474273 12.783345 2.442967 4.978725 8.555133 0.000000 1.476906 11.664994 2.565421 4.996812 7.305245 2.498085 0.000000 1.475710 11.915995 2.559799 3.648547 7.109675 2.500990 2.488465 0.000000 7.840957 5.927764 6.365831 4.068228 3.632204 8.651566 8.429740 7.645189 0.000000 7.922517 8.188912 6.269403 5.058451 6.711594 8.131584 8.786491 8.114373 3.608903 0.000000 6.514365 6.950264 4.796621 3.794136 4.816466 7.022612 7.116868 6.795338 2.741441 2.259364 0.000000 2.624517 9.184600 1.382852 2.378019 4.881858 3.702666 3.036574 2.963583 5.406161 6.019812 4.233881 0.000000 5.879024 6.051837 4.468446 3.199350 2.302582 6.898773 6.097117 5.949149 2.831899 4.851556 2.734639 3.258954 0.000000 8.633934 4.565577 7.105551 5.158126 3.450342 9.489988 9.038433 8.575948 1.402059 4.195018 3.155257 6.068222 3.017983 0.000000 9.254592 2.605152 7.909976 6.936593 3.164901 10.310294 9.079242 9.462396 4.682165 7.009971 5.239352 6.716531 3.773805 3.566833 0.000000 10.910437 2.743897 9.667340 9.116659 5.194387 11.963694 10.484417 11.263285 7.020380 9.061661 7.323769 8.532411 5.940852 5.825859 2.364381 0.000000 3.778114 8.062961 2.577921 3.352314 4.137938 4.849758 3.674181 4.286031 5.239924 6.162262 4.056707 1.497295 2.597301 5.559095 5.517332 7.159165 0.000000 4.616930 7.265705 3.420320 2.574401 2.830453 5.772586 4.767999 4.652221 3.970329 5.671973 3.590623 2.072415 1.433539 4.393433 4.833802 6.799584 1.580425 0.000000 3.653665 8.574594 2.461190 1.214156 4.091429 4.694139 4.252114 3.507962 4.259406 5.347046 3.641500 1.370063 2.534282 5.082569 6.251689 8.300090 2.149128 1.556846 0.000000 4.004292 8.509947 3.397589 4.550989 4.591926 5.202431 3.330792 4.570391 6.495728 7.661621 5.511713 2.528079 3.707515 6.673849 5.904796 7.173066 1.522942 2.629850 3.355338 0.000000 4.548700 7.810986 3.074503 4.174492 4.843122 5.267978 4.497117 5.340141 5.325358 5.546913 3.486083 2.511855 2.938668 5.462397 5.379029 6.890206 1.526376 2.617628 3.126512 2.538364 0.000000 7.034778 5.050194 5.737849 4.134761 1.233342 8.141862 7.164517 6.965967 2.696568 5.536115 3.621919 4.456040 1.351671 2.499727 2.926672 5.196290 3.715734 2.428424 3.627945 4.519025 4.121171 0.000000 8.281218 3.993657 6.833901 5.136485 2.396845 9.266538 8.489317 8.267840 2.232755 5.096179 3.540490 5.664177 2.411423 1.289390 2.464506 4.811682 4.918252 3.770474 4.801945 5.824936 4.941204 1.525034 0.000000 9.381212 2.555498 7.954176 6.521541 3.027665 10.395055 9.418518 9.458290 3.602451 6.182161 4.679083 6.767306 3.553284 2.361172 1.387766 3.533297 5.791166 4.832411 6.059219 6.460137 5.685720 2.562814 1.472049 0.000000 10.694777 1.742554 9.238381 7.645779 4.174631 11.681153 10.773156 10.734005 4.243787 6.733087 5.591925 8.073335 4.829149 2.894370 2.338934 3.796327 7.140765 6.145126 7.296438 7.825053 6.973254 3.807766 2.515520 1.366617 0.000000 10.473992 1.777194 9.143664 8.239833 4.310636 11.524060 10.221172 10.718400 5.781453 8.008919 6.373492 7.968878 5.075771 4.541371 1.304119 1.368428 6.712816 6.112830 7.548920 6.974909 6.491740 4.201441 3.585728 2.216030 2.454719 0.000000 8.086881 6.793232 6.528124 4.400371 4.994264 8.675855 8.840762 7.970350 1.431690 2.359419 2.419680 5.824014 3.751568 2.320114 5.718208 7.979308 5.837335 4.797786 4.760698 7.240081 5.674542 3.957228 3.397007 4.639798 5.133505 6.758004 0.000000 7.360347 7.262934 5.689863 4.245468 5.462964 7.782135 8.115506 7.496305 2.506493 1.248859 1.269753 5.202704 3.646042 3.119104 5.911152 8.053614 5.214397 4.563622 4.423773 6.690982 4.739220 4.288902 3.920596 5.093376 5.769023 6.980025 1.549338 0.000000 6.041484 6.219176 4.459229 3.211755 3.199093 6.876869 6.424115 6.197476 2.419437 3.831066 1.690460 3.468962 1.046875 2.711358 4.145252 6.332353 2.996613 2.141468 2.745373 4.322664 2.910562 2.060312 2.517347 3.742604 4.902969 5.405442 2.996812 2.645142 0.000000 10.294189 3.628489 9.149895 8.808542 4.957261 11.377928 9.766678 10.679414 7.167632 9.212214 7.311646 8.020924 5.698240 6.097480 2.541951 1.012263 6.602662 6.371899 7.905284 6.444135 6.415958 5.055884 4.970187 3.884395 4.430975 2.006167 8.175390 8.163510 6.196015 0.000000 11.859299 2.878691 10.647960 10.035171 5.939550 12.936959 11.399620 12.182882 7.815723 9.947678 8.273043 9.493989 6.874099 6.581289 3.213019 1.010679 8.123341 7.728194 9.238352 8.074897 7.891841 6.043668 5.604371 4.244156 4.253801 2.041974 8.794324 8.950159 7.283718 1.693399 0.000000 4.975823 7.279071 4.097451 3.093959 2.377852 6.280505 4.960028 4.816691 4.436239 6.612841 4.566402 2.717787 2.065162 4.791471 4.858029 6.727878 2.237688 1.091541 2.220326 2.694185 3.488343 2.494777 4.003982 4.940764 6.237630 6.089564 5.465522 5.459922 2.995978 6.239210 7.589825 0.000000 3.942119 8.895908 3.684183 4.488720 4.523938 5.304486 3.235206 4.203282 6.728861 8.219813 6.106608 2.738525 4.038519 7.003989 6.315847 7.628582 2.170150 2.787817 3.391889 1.093566 3.488596 4.694362 6.131513 6.815698 8.168201 7.395595 7.579183 7.204277 4.788632 6.881596 8.479361 2.474047 0.000000 5.088833 7.791084 4.389967 5.295887 4.349277 6.245647 4.346913 5.653059 6.589708 7.947653 5.718466 3.459775 3.760880 6.537589 5.205913 6.233522 2.158195 3.008924 4.093845 1.094772 2.782350 4.345221 5.553235 5.951391 7.293252 6.169005 7.426096 6.926361 4.442169 5.452147 7.111127 2.969007 1.777125 0.000000 3.656562 9.397482 3.293288 5.145462 5.676474 4.701102 2.732828 4.509574 7.373519 8.146447 6.082443 2.863239 4.627702 7.580541 6.801649 7.921024 2.164760 3.551754 3.986701 1.093165 2.801862 5.539805 6.785960 7.405346 8.765560 7.823348 7.992126 7.283578 5.105351 7.157178 8.822230 3.728571 1.769205 1.776224 0.000000 4.864546 7.711091 3.184919 3.831496 4.947386 5.433454 5.117150 5.557724 4.658006 4.470177 2.496204 2.731554 2.756715 4.892758 5.443050 7.153860 2.183767 2.775507 3.012707 3.494424 1.093245 4.018368 4.616033 5.503803 6.713274 6.587899 4.795517 3.727246 2.349875 6.820737 8.163695 3.811985 4.331624 3.781446 3.810392 0.000000 4.250178 8.754271 2.936206 4.798164 5.885442 4.764822 4.095363 5.298411 6.333627 6.132814 4.269478 2.837306 4.016648 6.506891 6.339378 7.662164 2.157475 3.536323 3.782151 2.789279 1.094251 5.209250 6.021874 6.722007 7.994046 7.386389 6.561516 5.484669 3.941472 7.134504 8.654163 4.348044 3.789962 3.139764 2.607618 1.778481 0.000000 5.528076 7.022476 4.138549 4.980055 4.630631 6.294680 5.297375 6.298492 5.438588 5.914895 3.784207 3.448539 3.008545 5.292871 4.604434 5.908532 2.160549 3.007284 3.912885 2.774182 1.093982 3.939053 4.620127 5.102714 6.372250 5.619722 5.901972 5.049032 3.077447 5.423744 6.906769 3.722113 3.776122 2.569085 3.135340 1.773243 1.770734 0.000000 11.176510 2.483022 9.695473 7.848911 4.716784 12.125300 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5.696004 1.777806 0.000000 C12H13N5O9S2(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.2864999999999 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0.2723847 0.0762950 0.0655707 1 -2212.43915690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.53D+02 5.64D+00. AX will form 48 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 6.80D+01 1.25D+00. 126 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 8.97D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 4.51D-03 4.90D-03. 123 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.03D-05 3.23D-04. 108 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.43D-08 1.05D-05. 43 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.52D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 1.52D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.09D-15 Solved reduced A of dimension 778 with 126 vectors. Isotropic polarizability for W= 0.000000 295.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 S S O O O O O O O O O N N N N N 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 1.196631 0.221351 -0.499271 -0.531449 -0.574904 -0.594244 -0.596529 -0.599105 -0.404924 -0.629900 -0.620161 -0.183491 -0.529102 -0.226067 -0.515124 -0.628425 0.196921 -0.065650 0.572225 -0.313484 -0.322906 0.566317 0.166022 0.289526 -0.334405 0.281347 -0.030311 0.512837 0.347148 0.301811 0.306285 0.145079 0.108987 0.114116 0.124993 0.123854 0.117278 0.119250 0.154887 0.110828 0.121759 -2.00000 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 S S O O O O O O O O O N N N N N C C C C C C C C C C C C 1.196631 0.221351 -0.499271 -0.531449 -0.574904 -0.594244 -0.596529 -0.599105 -0.404924 -0.629900 -0.620161 -0.183491 -0.181953 -0.226067 -0.515124 -0.020329 0.196921 0.079429 0.572225 0.034611 0.037476 0.566317 0.166022 0.289526 -0.179518 0.281347 0.202275 0.512837 -2.00000 350.684 26.281 329.499 -9.360 22.966 206.314 379.820 23.811 395.607 -14.807 25.984 262.101 -6.6599 -0.0044 -0.0016 0.0006 0.7194 6.3017 15.4820 18.0519 20.5135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6094 17.9206 20.4049 29.2480 37.0956 43.0775 47.6715 66.0263 77.2430 85.4304 98.4874 109.7597 125.7100 143.0151 157.9328 171.0717 187.6238 206.4306 212.3601 231.1076 240.9625 252.0974 262.6329 269.4716 283.0863 290.6750 295.8916 309.5627 330.5794 353.7704 367.6572 384.3016 399.2897 417.4744 453.2198 481.8841 497.2092 500.5579 512.9788 530.3490 558.9010 566.3565 573.3480 587.4882 599.7028 605.2116 629.8586 636.0125 664.3999 673.9669 679.5170 690.8702 703.4576 725.5635 758.1665 793.5695 811.6463 823.2434 870.0010 893.1137 905.2868 944.7891 957.4592 963.6163 972.0237 1000.6955 1012.3622 1027.8512 1030.1586 1058.0685 1069.8816 1085.7820 1135.6753 1143.0158 1165.0908 1196.0921 1233.6073 1235.7327 1249.5954 1266.6347 1278.2488 1279.3466 1315.0335 1333.8538 1340.5647 1343.9579 1362.9957 1376.5630 1410.5492 1417.6878 1431.7694 1448.0394 1485.5626 1488.4203 1505.1079 1515.9393 1556.2272 1581.2939 1645.3766 1652.2615 1657.3461 1700.8064 1733.6332 1843.6439 2961.4990 3048.9285 3053.3088 3054.1535 3116.1804 3123.3820 3125.8378 3127.5343 3136.0747 3138.0909 3290.4974 3573.2979 3686.9138 11.7110 10.6053 8.3589 5.5265 11.7782 8.7496 7.6271 9.8150 7.8398 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