Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 93 93 450 (6D, 7F) 6-31G(d,p) 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] C1[X(C14H12N6O6)] RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)Geom=AllCheckpoint Guess=Read Int=UltraFine Freq=NoRaman Test 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 0 348.18639999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;10;11;12;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7037,-.8183,.4986;3.8413,-.0209,.7767;-6.4714,-2.732,1.6045;7.1925,-.7189,1.6796;-4.262,-2.9489,2.0143;6.3201,.8803,.3482;-5.2513,-2.3541,1.4616;6.1972,-.133,1.1185;-.1277,2.2954,-1.415;1.0183,2.9223,-1.7544;1.9014,4.6659,-2.9628;-.419,4.3732,-2.9932;-3.7511,.3048,-.3403;2.7032,-.7225,1.1968;-2.5402,.9639,-.6914;1.4195,-.3068,.7373;-5.0841,.5519,-.6758;3.1055,-1.7581,2.0413;-.0527,1.2284,-.6051;-1.3041,.5791,-.2638;1.2177,.7508,-.0996;-5.0176,-1.2415,.6626;4.9287,-.6437,1.3759;-5.8818,-.4243,-.0423;4.5121,-1.7072,2.1537;.8011,3.9928,-2.5782;-2.6448,1.824,-1.343;.5978,-.9069,1.1136;-5.4288,1.353,-1.3095;2.4469,-2.4663,2.5178;-1.2426,-.2873,.3863;2.0781,1.3168,-.44;-6.953,-.5291,-.0868;5.1507,-2.3586,2.7266;1.8697,5.4693,-3.5699;2.7967,4.3457,-2.6274;-.5755,5.1653,-3.5955;-1.2042,3.8264,-2.6695; 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=6,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,38=6,53=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=2,14=-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 NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 13 22 14 23 7 8 7 8 22 23 10 19 26 26 35 36 26 37 38 15 17 16 18 20 27 21 28 24 29 25 30 20 21 31 32 24 25 33 34 1.4026 1.3901 1.4015 1.3891 1.2853 1.2841 1.2799 1.2788 1.3895 1.3914 1.3496 1.3416 1.3682 1.3459 1.0075 1.0083 1.3437 1.0073 1.0101 1.4226 1.3966 1.4254 1.3955 1.3634 1.0842 1.3636 1.0849 1.4109 1.078 1.412 1.0781 1.4505 1.4483 1.0849 1.0847 1.3826 1.3818 1.0772 1.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 3 3 5 4 4 6 10 9 26 26 35 26 26 37 1 1 15 2 2 16 13 13 20 14 14 21 13 13 24 14 14 25 9 9 20 15 15 19 16 16 19 1 1 7 2 2 8 17 17 22 18 18 23 10 10 11 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 22 23 5 22 22 6 23 23 19 26 35 36 36 37 38 38 15 17 17 16 18 18 20 27 27 21 28 28 24 29 29 25 30 30 20 21 21 19 31 31 19 32 32 7 24 24 8 25 25 22 33 33 23 34 34 11 12 12 106.4077 106.3755 123.3031 117.3255 119.3714 123.3842 117.281 119.3348 118.2791 112.3396 123.0437 118.1673 118.7887 123.2547 116.9778 119.7668 119.328 108.5145 132.1575 119.2541 108.5901 132.1558 124.303 115.708 119.989 123.8688 114.1377 121.9934 108.0227 125.3009 126.6764 107.9762 125.3665 126.6573 116.7326 121.4667 121.8006 125.5934 117.6902 116.7162 126.8539 118.6793 114.4667 118.0722 110.5267 131.4011 117.9877 110.6015 131.4108 106.5283 127.6629 125.8088 106.4567 127.6669 125.8764 115.6957 123.4777 120.8266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 23 23 14 14 3 3 5 5 4 4 6 6 19 10 10 9 9 35 35 36 36 37 37 38 38 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 9 9 21 21 9 9 20 20 1 1 7 7 2 2 8 8 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 13 13 22 22 14 14 23 23 22 22 22 22 23 23 23 23 10 19 19 26 26 26 26 26 26 26 26 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 15 17 7 24 16 18 8 25 1 24 1 24 2 25 2 25 26 20 21 11 12 10 12 10 12 10 11 10 11 20 27 20 27 24 29 24 29 21 28 21 28 25 30 25 30 19 31 19 31 19 32 19 32 22 33 22 33 23 34 23 34 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 -179.989 0.0065 -179.9976 -0.0096 179.9774 -0.0129 -179.966 0.0093 179.9266 -0.0583 -0.0747 179.9403 179.9842 0.015 -0.0087 -179.9779 -179.8183 -179.9022 0.0382 -179.7873 0.2575 179.8394 -0.2042 0.0311 179.9875 179.6346 -0.3184 -0.0647 179.9823 -0.0451 179.9384 179.9607 -0.0558 -0.0011 179.9939 179.9935 -0.0114 -0.1078 -179.9763 179.8798 0.0113 0.0119 -179.9763 -179.9767 0.0351 179.9194 0.0402 -0.0634 -179.9426 -179.9878 -0.1189 -0.1294 179.7395 -0.0047 -179.9995 -179.9997 0.0056 -0.006 179.9933 179.9819 -0.0187 -0.2408 179.6394 179.8189 -0.3008 179.1902 -0.6834 -0.8723 179.2541 0.009 -179.9962 179.9948 -0.0103 -0.0021 179.9985 179.9688 -0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 450 A 450 A 812 450 2059.7946082704 38 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00242 0.00337 0.00631 0.01019 0.01334 0.01706 0.01793 0.01803 0.01849 0.01904 0.01933 0.01964 0.01981 0.02014 0.02016 0.02040 0.02045 0.02087 0.02143 0.02175 0.02187 0.02200 0.02251 0.02357 0.02476 0.02589 0.02630 0.03069 0.03111 0.03860 0.04206 0.04462 0.10135 0.11270 0.11386 0.14779 0.15017 0.15793 0.15909 0.15971 0.15993 0.16002 0.16007 0.16035 0.16090 0.16431 0.18412 0.20551 0.21859 0.22065 0.22199 0.22862 0.22938 0.23023 0.24722 0.24837 0.24871 0.24965 0.24986 0.25026 0.25044 0.25107 0.25563 0.26121 0.27064 0.30402 0.32024 0.34902 0.35414 0.35473 0.35552 0.35856 0.36234 0.36252 0.36335 0.36366 0.37825 0.39414 0.39918 0.40613 0.40919 0.41434 0.41557 0.41958 0.42871 0.43595 0.44824 0.45586 0.46204 0.46385 0.46814 0.46979 0.47066 0.47273 0.47822 0.47903 0.48630 0.52361 0.53742 0.57798 0.58456 0.59799 0.67531 0.71622 0.72404 0.73264 0.76623 -4.73365413e-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 R36 R37 R38 R39 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 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 2.58727 2.56831 2.58591 2.56625 2.35165 2.34998 2.34540 2.34369 2.65343 2.65713 2.53101 2.50665 2.54431 2.54920 1.90583 1.90694 2.54201 1.90517 1.90998 2.70180 2.62642 2.70639 2.62454 2.56422 2.04950 2.56542 2.05071 2.66164 2.04071 2.66310 2.04084 2.75159 2.74612 2.05038 2.04938 2.59858 2.59746 2.03859 2.03848 1.85792 1.85688 2.17132 2.04058 2.07128 2.17302 2.03967 2.07049 2.05287 1.95054 2.10815 2.03578 2.05060 2.11210 2.01341 2.07254 2.08088 1.90917 2.29314 2.08029 1.91054 2.29235 2.16996 2.01328 2.09994 2.16351 1.98659 2.13309 1.87029 2.19116 2.22174 1.86957 2.19222 2.22140 2.04052 2.12949 2.11317 2.19889 2.05003 2.03427 2.21789 2.07004 1.99525 2.05217 1.94662 2.28439 2.05111 1.94825 2.28383 1.84079 2.24246 2.19994 1.83953 2.24267 2.20098 2.03202 2.16851 2.08264 3.14107 -0.00014 -3.14105 0.00020 3.14062 -0.00016 -3.14096 0.00011 -3.14119 0.00082 0.00042 -3.14075 -3.14126 0.00097 0.00045 -3.14050 3.11914 3.13434 -0.00993 3.06415 -0.08265 2.85493 -0.28172 0.16420 -2.97245 2.87106 -0.27588 0.16654 -2.98041 0.00038 -3.14142 3.14150 -0.00030 0.00004 -3.14147 -3.14112 0.00056 -0.00108 -3.14032 3.13950 0.00026 0.00015 3.14150 -3.14050 0.00084 3.13682 -0.00269 -0.00456 3.13912 3.14151 -0.00296 -0.00263 3.13609 0.00008 3.14154 3.14159 -0.00013 -0.00008 3.14137 -3.14142 0.00003 -0.02416 3.11537 3.12009 -0.02357 3.12160 -0.01721 -0.02278 3.12159 -0.00017 3.14154 3.14102 -0.00045 -0.00002 -3.14148 3.14096 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 2.58727 2.56831 2.58591 2.56625 2.35165 2.34998 2.34540 2.34369 2.65343 2.65713 2.53100 2.50665 2.54431 2.54920 1.90583 1.90694 2.54201 1.90517 1.90998 2.70179 2.62642 2.70639 2.62454 2.56422 2.04950 2.56542 2.05071 2.66164 2.04071 2.66310 2.04084 2.75158 2.74612 2.05038 2.04938 2.59858 2.59746 2.03859 2.03848 1.85791 1.85688 2.17132 2.04058 2.07128 2.17303 2.03967 2.07049 2.05287 1.95054 2.10815 2.03577 2.05060 2.11210 2.01341 2.07254 2.08088 1.90917 2.29313 2.08029 1.91054 2.29235 2.16996 2.01328 2.09994 2.16351 1.98659 2.13308 1.87029 2.19116 2.22174 1.86957 2.19222 2.22140 2.04052 2.12949 2.11318 2.19889 2.05003 2.03426 2.21789 2.07004 1.99525 2.05217 1.94662 2.28439 2.05111 1.94825 2.28383 1.84078 2.24246 2.19994 1.83953 2.24267 2.20098 2.03201 2.16852 2.08264 3.14106 -0.00015 -3.14105 0.00021 3.14062 -0.00017 -3.14096 0.00012 -3.14118 0.00082 0.00042 -3.14076 -3.14127 0.00096 0.00045 -3.14051 3.11914 3.13434 -0.00994 3.06415 -0.08266 2.85493 -0.28172 0.16421 -2.97244 2.87105 -0.27590 0.16655 -2.98040 0.00038 -3.14142 3.14149 -0.00030 0.00004 -3.14147 -3.14111 0.00057 -0.00107 -3.14031 3.13951 0.00027 0.00015 3.14150 -3.14050 0.00085 3.13682 -0.00269 -0.00456 3.13912 3.14152 -0.00295 -0.00262 3.13609 0.00009 3.14154 3.14159 -0.00014 -0.00008 3.14137 -3.14142 0.00003 -0.02416 3.11536 3.12010 -0.02357 3.12160 -0.01722 -0.02280 3.12157 -0.00018 3.14154 3.14101 -0.00045 -0.00003 -3.14148 3.14097 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000033 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.029491e-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 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 13 22 14 23 7 8 7 8 22 23 10 19 26 26 35 36 26 37 38 15 17 16 18 20 27 21 28 24 29 25 30 20 21 31 32 24 25 33 34 1.3691 1.3591 1.3684 1.358 1.2444 1.2436 1.2411 1.2402 1.4041 1.4061 1.3394 1.3265 1.3464 1.349 1.0085 1.0091 1.3452 1.0082 1.0107 1.4297 1.3898 1.4322 1.3888 1.3569 1.0845 1.3576 1.0852 1.4085 1.0799 1.4093 1.08 1.4561 1.4532 1.085 1.0845 1.3751 1.3745 1.0788 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 3 3 5 4 4 6 10 9 26 26 35 26 26 37 1 1 15 2 2 16 13 13 20 14 14 21 13 13 24 14 14 25 9 9 20 15 15 19 16 16 19 1 1 7 2 2 8 17 17 22 18 18 23 10 10 11 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 22 23 5 22 22 6 23 23 19 26 35 36 36 37 38 38 15 17 17 16 18 18 20 27 27 21 28 28 24 29 29 25 30 30 20 21 21 19 31 31 19 32 32 7 24 24 8 25 25 22 33 33 23 34 34 11 12 12 106.4507 106.3915 124.4074 116.9167 118.6759 124.5051 116.8646 118.6303 117.621 111.7575 120.788 116.6414 117.4908 121.0146 115.3601 118.748 119.2257 109.3873 131.387 119.1918 109.4661 131.3421 124.3297 115.3524 120.318 123.9598 113.8232 122.2169 107.1596 125.5443 127.2961 107.1186 125.6048 127.2766 116.9132 122.0106 121.076 125.9869 117.4581 116.5548 127.0759 118.6046 114.3193 117.5809 111.5331 130.886 117.5197 111.6266 130.8537 105.4692 128.4837 126.047 105.3972 128.4956 126.1071 116.4259 124.2467 119.3267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 23 23 14 14 3 3 5 5 4 4 6 6 19 10 10 9 9 35 35 36 36 37 37 38 38 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 9 9 21 21 9 9 20 20 1 1 7 7 2 2 8 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 13 13 22 22 14 14 23 23 22 22 22 22 23 23 23 23 10 19 19 26 26 26 26 26 26 26 26 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 15 17 7 24 16 18 8 25 1 24 1 24 2 25 2 25 26 20 21 11 12 10 12 10 12 10 11 10 11 20 27 20 27 24 29 24 29 21 28 21 28 25 30 25 30 19 31 19 31 19 32 19 32 22 33 22 33 23 34 23 34 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 179.9702 -0.0083 -179.969 0.0115 179.9445 -0.0093 -179.9638 0.0065 -179.9767 0.0473 0.0241 -179.952 -179.9811 0.0554 0.0258 -179.9376 178.7134 179.5845 -0.5692 175.563 -4.7354 163.5755 -16.1416 9.4082 -170.3088 164.4995 -15.807 9.5419 -170.7647 0.0217 -179.99 179.9947 -0.017 0.0023 -179.9931 -179.9727 0.0319 -0.062 -179.927 179.88 0.015 0.0088 179.9946 -179.9376 0.0482 179.7263 -0.1541 -0.2615 179.8581 179.9955 -0.1694 -0.1505 179.6846 0.0045 179.9972 179.9998 -0.0075 -0.0046 179.9873 -179.9901 0.0018 -1.384 178.4973 178.7681 -1.3506 178.8548 -0.9863 -1.3052 178.8537 -0.01 179.9971 179.9672 -0.0257 -0.0011 -179.9933 179.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 7.592138 0.000000 3.541964 10.695194 0.000000 10.960526 3.540245 13.811624 0.000000 2.673724 8.704495 2.257545 11.674357 0.000000 10.167838 2.672107 13.351008 2.256364 11.376253 0.000000 2.383491 9.412137 1.285257 12.552703 1.279911 12.066408 0.000000 9.943927 2.383189 12.941538 1.284066 10.868552 1.278782 11.666978 0.000000 5.113171 5.091266 8.639132 8.499868 7.506996 6.832657 7.492881 7.233214 0.000000 6.431552 4.799750 9.967370 7.948061 8.749578 6.058038 8.802832 6.664019 1.349610 0.000000 8.571692 6.301777 12.070299 8.862514 10.988331 6.694673 10.955143 7.624987 3.483109 2.297876 0.000000 7.066351 7.188141 10.404554 10.281019 9.667324 8.293395 9.404910 8.999185 2.625444 2.388624 2.338914 0.000000 1.402614 7.680998 4.517186 11.175442 4.048730 10.111073 3.545026 10.064164 4.271544 5.621152 7.605661 5.890010 0.000000 6.445531 1.401496 9.400886 4.515260 7.357869 4.046161 8.124381 3.544258 4.893124 4.983245 6.854185 7.298625 6.713809 0.000000 2.438373 6.621829 5.863841 10.157743 5.059148 8.921501 4.795173 8.990046 2.849019 4.198619 6.212247 4.628357 1.422567 5.822553 0.000000 5.154192 2.438968 8.300568 5.863965 6.394561 5.057352 7.015349 4.796041 3.714445 4.098311 6.216925 6.260868 5.316929 1.425431 4.397129 0.000000 2.271994 9.060918 4.231864 12.564964 4.490932 11.454785 3.611234 11.443581 5.305847 6.634828 8.423274 6.460327 1.396618 8.109997 2.577049 6.710470 0.000000 7.044769 2.271269 9.636182 4.232563 7.463133 4.490139 8.398059 3.612597 6.231355 6.377256 8.231537 8.681044 7.545873 1.395515 6.837443 2.578649 8.932415 0.000000 4.328617 4.316605 7.859189 7.842521 6.482998 6.453105 6.643089 6.624584 1.341629 2.310214 4.603626 3.965717 3.821131 3.827220 2.503043 2.515158 5.077159 5.088875 0.000000 2.879587 5.283686 6.415207 8.812144 5.136684 7.654638 5.211588 7.660717 2.377997 3.620208 5.853337 4.756943 2.463497 4.459303 1.363433 3.033904 3.802495 5.497276 1.450547 0.000000 5.199988 2.871686 8.611357 6.405020 6.941382 5.123676 7.343357 5.201940 2.434350 2.737438 4.898316 4.916662 4.994524 2.461262 3.810179 1.363625 6.331181 3.800206 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2.11222 2.11801 2.13476 2.13930 2.14824 2.16219 2.16338 2.17877 2.19857 2.21685 2.21798 2.23477 2.23984 2.24249 2.29192 2.29499 2.31382 2.33173 2.33984 2.34629 2.35824 2.36062 2.36418 2.38780 2.39478 2.40394 2.41224 2.42077 2.42954 2.44963 2.45944 2.46691 2.46906 2.47517 2.48313 2.51125 2.53106 2.53963 2.55934 2.56099 2.56295 2.57081 2.59132 2.60609 2.60778 2.61054 2.62233 2.62775 2.64033 2.65269 2.65741 2.66207 2.67486 2.68458 2.68754 2.69105 2.70295 2.72745 2.73161 2.73523 2.74828 2.77297 2.79805 2.80572 2.82951 2.83462 2.85231 2.86615 2.87309 2.87778 2.87883 2.88967 2.92096 2.92979 2.95251 2.96168 2.97964 3.01402 3.02772 3.05481 3.06891 3.07816 3.08718 3.13090 3.15386 3.18960 3.21698 3.29242 3.29522 3.30360 3.34334 3.34891 3.39089 3.46222 3.48747 3.51682 3.58097 3.62720 3.68267 3.68771 3.68887 3.70931 3.72136 3.82860 3.82876 3.91432 3.97022 4.02163 4.02291 4.04269 4.06847 4.07278 4.09450 4.15605 4.16817 4.21805 4.25567 4.31463 4.34838 4.42608 4.47828 4.50547 4.61869 4.67395 4.68433 4.75033 4.78893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.482258 -0.479237 -0.455762 -0.451897 -0.451804 -0.448016 0.316372 0.318677 -0.377494 -0.395053 -0.616293 -0.612511 0.353689 0.348175 -0.141018 -0.150695 -0.153446 -0.150443 0.254073 -0.098193 -0.088840 0.525848 0.526739 -0.079119 -0.077946 0.715484 0.126684 0.130901 0.143467 0.145819 0.118473 0.127694 0.156541 0.158001 0.311976 0.308835 0.309156 0.313423 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6608 13.9885 0.1511 14.2401 -220.7093 -83.3730 -147.7605 -23.1739 -1.7004 -1.2660 -70.0950 67.2413 2.8538 -23.1739 -1.7004 -1.2660 -301.3375 455.3796 -1.4401 193.7807 334.1445 4.8321 7.1643 -13.0413 -1.9013 -8.1472 -18465.0292 -2836.3112 -135.6376 -494.8147 -12.2005 122.7372 -34.9649 -0.4645 1.7203 -3590.0486 -2345.0468 -1011.3099 -30.9592 -53.5336 46.2065 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1320.3252253 9.215E-9 1.183E-6 -46.8226449,26.1715103,20.6511346,-25.2035955,11.6223454,-22.066619 C01 [X(C14H12N6O6)] -1.6091855 4.2447402 -3.2833663 -0.000000347 0.000000914 0.000000103 -0.000000059 -0.000001541 -0.000000904 -0.000001092 0.000002887 -0.000000036 -0.000001049 -0.000003147 -0.000000652 -0.000001167 0.000001916 -0.000000261 -0.000000252 -0.000002488 -0.000000717 -0.000001694 0.000001797 0.000001576 0.000000911 -0.000003284 -0.000000601 0.000000937 0.000000444 -0.000000489 0.000000070 -0.000000677 -0.000000068 0.000001486 -0.000000521 -0.000000370 0.000001746 0.000000549 -0.000000336 -0.000000016 0.000001366 -0.000000140 -0.000000713 -0.000000899 -0.000000535 -0.000000396 0.000000952 0.000000847 0.000000561 -0.000001194 0.000000565 -0.000000320 0.000002863 0.000001273 -0.000000711 -0.000001695 -0.000000024 -0.000000209 -0.000000025 0.000001327 0.000000647 0.000001358 -0.000000613 -0.000000067 -0.000000809 -0.000000478 -0.000000310 0.000002727 0.000000339 -0.000001009 -0.000001695 0.000000011 -0.000000512 0.000002078 -0.000000102 -0.000000629 -0.000002458 -0.000000976 0.000002040 -0.000000727 0.000001239 0.000000613 0.000001373 0.000000048 -0.000000616 -0.000000165 -0.000000311 0.000000311 0.000002294 0.000000352 -0.000001138 -0.000001267 -0.000000422 -0.000000063 0.000000358 -0.000000080 0.000000189 -0.000000948 -0.000000322 -0.000000581 0.000002961 0.000000551 -0.000001038 -0.000002455 -0.000000604 0.000001594 -0.000000720 0.000000319 0.000001242 -0.000001317 0.000000014 0.000001187 0.000000772 0.000000099 0.000000458 0.000000423 0.000000378 348.18639999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;10;11;12;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6808,-.8162,.486;3.8171,-.0242,.7778;-6.3318,-2.7724,1.6013;7.1211,-.6842,1.6367;-4.168,-2.9479,1.9501;6.2536,.8657,.3416;-5.1575,-2.3892,1.4508;6.1575,-.1156,1.094;-.1346,2.3111,-1.4145;1.0064,2.9349,-1.7353;1.867,4.7221,-2.8818;-.4051,4.2787,-3.1001;-3.7509,.2956,-.3099;2.7039,-.7043,1.1912;-2.545,.9754,-.6674;1.4157,-.2819,.7296;-5.0792,.5519,-.6285;3.0814,-1.7397,2.0364;-.0545,1.2551,-.6156;-1.3049,.5944,-.2693;1.2168,.7692,-.1064;-4.9582,-1.2464,.6597;4.879,-.6349,1.364;-5.8559,-.4427,-.003;4.4856,-1.6937,2.1471;.792,3.9692,-2.5702;-2.6733,1.8475,-1.2991;.5952,-.8806,1.1116;-5.4314,1.367,-1.2431;2.4104,-2.4398,2.5116;-1.2305,-.2836,.3638;2.0791,1.3307,-.4487;-6.927,-.5696,-.0232;5.1356,-2.3388,2.7172;1.8477,5.3473,-3.6729;2.7661,4.3708,-2.5876;-.568,5.1781,-3.5254;-1.1917,3.7719,-2.7181; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 108 C1[X(C14H12N6O6)] 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 0 348.18639999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;10;11;12;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6808,-.8162,.486;3.8171,-.0242,.7778;-6.3318,-2.7724,1.6013;7.1211,-.6842,1.6367;-4.168,-2.9479,1.9501;6.2536,.8657,.3416;-5.1575,-2.3892,1.4508;6.1575,-.1156,1.094;-.1346,2.3111,-1.4145;1.0064,2.9349,-1.7353;1.867,4.7221,-2.8818;-.4051,4.2787,-3.1001;-3.7509,.2956,-.3099;2.7039,-.7043,1.1912;-2.545,.9754,-.6674;1.4157,-.2819,.7296;-5.0792,.5519,-.6285;3.0814,-1.7397,2.0364;-.0545,1.2551,-.6156;-1.3049,.5944,-.2693;1.2168,.7692,-.1064;-4.9582,-1.2464,.6597;4.879,-.6349,1.364;-5.8559,-.4427,-.003;4.4856,-1.6937,2.1471;.792,3.9692,-2.5702;-2.6733,1.8475,-1.2991;.5952,-.8806,1.1116;-5.4314,1.367,-1.2431;2.4104,-2.4398,2.5116;-1.2305,-.2836,.3638;2.0791,1.3307,-.4487;-6.927,-.5696,-.0232;5.1356,-2.3388,2.7172;1.8477,5.3473,-3.6729;2.7661,4.3708,-2.5876;-.568,5.1781,-3.5254;-1.1917,3.7719,-2.7181; NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 13 22 14 23 7 8 7 8 22 23 10 19 26 26 35 36 26 37 38 15 17 16 18 20 27 21 28 24 29 25 30 20 21 31 32 24 25 33 34 1.3691 1.3591 1.3684 1.358 1.2444 1.2436 1.2411 1.2402 1.4041 1.4061 1.3394 1.3265 1.3464 1.349 1.0085 1.0091 1.3452 1.0082 1.0107 1.4297 1.3898 1.4322 1.3888 1.3569 1.0845 1.3576 1.0852 1.4085 1.0799 1.4093 1.08 1.4561 1.4532 1.085 1.0845 1.3751 1.3745 1.0788 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 3 3 5 4 4 6 10 9 26 26 35 26 26 37 1 1 15 2 2 16 13 13 20 14 14 21 13 13 24 14 14 25 9 9 20 15 15 19 16 16 19 1 1 7 2 2 8 17 17 22 18 18 23 10 10 11 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 22 23 5 22 22 6 23 23 19 26 35 36 36 37 38 38 15 17 17 16 18 18 20 27 27 21 28 28 24 29 29 25 30 30 20 21 21 19 31 31 19 32 32 7 24 24 8 25 25 22 33 33 23 34 34 11 12 12 106.4507 106.3915 124.4074 116.9167 118.6759 124.5051 116.8646 118.6303 117.621 111.7575 120.788 116.6414 117.4908 121.0146 115.3601 118.748 119.2257 109.3873 131.387 119.1918 109.4661 131.3421 124.3297 115.3524 120.318 123.9598 113.8232 122.2169 107.1596 125.5443 127.2961 107.1186 125.6048 127.2766 116.9132 122.0106 121.076 125.9869 117.4581 116.5548 127.0759 118.6046 114.3193 117.5809 111.5331 130.886 117.5197 111.6266 130.8537 105.4692 128.4837 126.047 105.3972 128.4956 126.1071 116.4259 124.2467 119.3267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 13 13 23 23 14 14 3 3 5 5 4 4 6 6 19 10 10 9 9 35 35 36 36 37 37 38 38 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 9 9 21 21 9 9 20 20 1 1 7 7 2 2 8 8 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 13 13 22 22 14 14 23 23 22 22 22 22 23 23 23 23 10 19 19 26 26 26 26 26 26 26 26 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 15 17 7 24 16 18 8 25 1 24 1 24 2 25 2 25 26 20 21 11 12 10 12 10 12 10 11 10 11 20 27 20 27 24 29 24 29 21 28 21 28 25 30 25 30 19 31 19 31 19 32 19 32 22 33 22 33 23 34 23 34 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 179.9702 -0.0083 -179.969 0.0115 179.9445 -0.0093 -179.9638 0.0065 -179.9767 0.0473 0.0241 -179.952 -179.9811 0.0554 0.0258 -179.9376 178.7134 179.5845 -0.5692 175.563 -4.7354 163.5755 -16.1416 9.4082 -170.3088 164.4995 -15.807 9.5419 -170.7647 0.0217 -179.99 179.9947 -0.017 0.0023 -179.9931 -179.9727 0.0319 -0.062 -179.927 179.88 0.015 0.0088 179.9946 -179.9376 0.0482 179.7263 -0.1541 -0.2615 179.8581 179.9955 -0.1694 -0.1505 179.6846 0.0045 179.9972 179.9998 -0.0075 -0.0046 179.9873 -179.9901 0.0018 -1.384 178.4973 178.7681 -1.3506 178.8548 -0.9863 -1.3052 178.8537 -0.01 179.9971 179.9672 -0.0257 -0.0011 -179.9933 179.964 -0.0281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00314 0.00376 0.00481 0.00710 0.00714 0.00718 0.00723 0.01033 0.01243 0.01248 0.01305 0.01306 0.01669 0.01718 0.01745 0.01971 0.02099 0.02251 0.02269 0.02330 0.02555 0.02688 0.02714 0.02868 0.03283 0.03964 0.03998 0.04170 0.04391 0.04710 0.04736 0.04756 0.09261 0.09285 0.10299 0.10355 0.10537 0.10829 0.11255 0.11280 0.11562 0.11576 0.12430 0.12633 0.13018 0.13275 0.15469 0.15541 0.16866 0.16947 0.17249 0.17956 0.18599 0.18845 0.20002 0.20830 0.21546 0.22847 0.23797 0.24357 0.25653 0.25772 0.25930 0.26874 0.28272 0.28380 0.31573 0.32063 0.33283 0.34146 0.34255 0.35141 0.35458 0.36254 0.36497 0.36816 0.37856 0.37906 0.38009 0.38172 0.38427 0.39476 0.40450 0.41253 0.41410 0.41870 0.43507 0.43555 0.45227 0.45259 0.45939 0.46726 0.47693 0.48224 0.48387 0.49837 0.51447 0.51549 0.56725 0.56888 0.56917 0.57141 0.57813 0.65307 0.71245 0.71632 0.71742 Angle between quadratic step and forces= 66.31 degrees. 1 2 0.00001918 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 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 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 2.58727 2.56831 2.58591 2.56625 2.35165 2.34998 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0.00021 3.14062 -0.00017 -3.14096 0.00012 -3.14119 0.00083 0.00042 -3.14076 -3.14127 0.00095 0.00045 -3.14052 3.11915 3.13435 -0.00994 3.06416 -0.08265 2.85494 -0.28171 0.16420 -2.97245 2.87107 -0.27588 0.16653 -2.98041 0.00039 -3.14141 3.14150 -0.00030 0.00004 -3.14146 -3.14111 0.00057 -0.00106 -3.14030 3.13952 0.00028 0.00015 3.14150 -3.14050 0.00085 3.13682 -0.00268 -0.00456 3.13912 3.14152 -0.00295 -0.00262 3.13609 0.00009 3.14154 3.14158 -0.00014 -0.00008 3.14137 -3.14142 0.00003 -0.02416 3.11536 3.12010 -0.02357 3.12160 -0.01722 -0.02279 3.12158 -0.00018 3.14154 3.14101 -0.00045 -0.00003 -3.14148 3.14097 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000062 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.180210e-11 6-31G(d,p) (6D, 7F) 450 A 450 A 450 812 450 93 93 2076.4933608298 38 38 38 1.00e+00 60 F 0.000000 7.545201 0.000000 3.478349 10.546640 0.000000 10.863764 3.477042 13.614075 0.000000 2.631502 8.583925 2.198766 11.518068 0.000000 10.076784 2.630373 13.161176 2.198172 11.213413 0.000000 2.363440 9.305323 1.244440 12.397770 1.241134 11.917965 0.000000 9.881882 2.363434 12.778869 1.243557 10.741069 1.240228 11.546653 0.000000 5.095802 5.086718 8.564059 8.421729 7.432701 6.780976 7.451984 7.195172 0.000000 6.401126 4.792887 9.877053 7.864980 8.658128 6.010712 8.745894 6.621477 1.339350 0.000000 8.531864 6.302544 11.978619 8.789179 10.890200 6.671139 10.894288 7.590611 3.460114 2.291098 0.000000 7.039062 7.167942 10.341578 10.183853 9.585771 8.236032 9.367874 8.942429 2.605030 2.379226 2.325249 0.000000 1.369123 7.652397 4.441497 11.088222 3.975103 10.041878 3.505252 10.015758 4.284847 5.623985 7.600606 5.902939 0.000000 6.424498 1.368406 9.278505 4.439603 7.268641 3.973271 8.044143 3.504716 4.892726 4.968875 6.836295 7.274016 6.702058 0.000000 2.414559 6.600223 5.790805 10.074477 4.987684 8.856910 4.757345 8.945656 2.855211 4.194310 6.197344 4.627015 1.429729 5.816034 0.000000 5.130187 2.415642 8.184578 5.791039 6.306745 4.987266 6.940307 4.758668 3.704509 4.073164 6.187480 6.227383 5.301645 1.432161 4.383925 0.000000 2.251548 9.025148 4.194315 12.470206 4.441570 11.378595 3.602735 11.387515 5.306783 6.628583 8.409395 6.468798 1.389840 8.091136 2.569685 6.687547 0.000000 6.998862 2.251247 9.479771 4.194319 7.349962 4.441035 8.285223 3.603856 6.217676 6.354775 8.210808 8.646398 7.505204 1.388847 6.807213 2.570550 8.885338 0.000000 4.319029 4.308978 7.780834 7.766780 6.416318 6.392196 6.602426 6.587120 1.326461 2.280502 4.565884 3.929045 3.831120 3.835735 2.506663 2.516623 5.073707 5.082937 0.000000 2.864411 5.264407 6.332808 8.733003 5.066588 7.588048 5.167470 7.619065 2.372371 3.601298 5.824454 4.732581 2.464459 4.459887 1.356927 3.027770 3.791564 5.477628 1.456077 0.000000 5.181754 2.858753 8.511240 6.325419 6.858679 5.057607 7.282288 5.160788 2.432033 2.718117 4.873530 4.889774 4.994358 2.462968 3.808952 1.357561 6.321366 3.789786 1.453184 2.533041 0.000000 1.359093 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0.2203986 0.0832909 0.0604577 1 -1320.32522529 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.32D-14 1.00D-09 XBig12= 1.44D+03 2.98D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.32D-14 1.00D-09 XBig12= 2.41D+02 4.14D+00. 114 vectors produced by pass 2 Test12= 3.32D-14 1.00D-09 XBig12= 2.25D+00 1.76D-01. 114 vectors produced by pass 3 Test12= 3.32D-14 1.00D-09 XBig12= 1.33D-02 1.31D-02. 114 vectors produced by pass 4 Test12= 3.32D-14 1.00D-09 XBig12= 4.07D-05 5.84D-04. 105 vectors produced by pass 5 Test12= 3.32D-14 1.00D-09 XBig12= 4.37D-08 1.43D-05. 42 vectors produced by pass 6 Test12= 3.32D-14 1.00D-09 XBig12= 3.89D-11 7.08D-07. 2 vectors produced by pass 7 Test12= 3.32D-14 1.00D-09 XBig12= 3.05D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 719 with 117 vectors. Isotropic polarizability for W= 0.000000 503.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT19619.200S 2021-11-12T07:37:40.000 -19.24599 -19.24412 -19.17997 -19.17815 -19.17793 -19.17607 -14.57646 -14.57442 -14.37188 -14.37110 -14.36757 -14.34430 -10.31421 -10.29839 -10.29644 -10.27898 -10.27766 -10.23023 -10.22811 -10.22700 -10.21336 -10.21300 -10.21169 -10.21152 -10.20870 -10.20670 -1.22324 -1.22091 -1.14462 -1.14245 -1.04601 -1.04358 -1.02816 -0.96355 -0.89797 -0.85390 -0.84569 -0.83980 -0.83382 -0.82635 -0.78949 -0.77880 -0.71872 -0.70191 -0.65399 -0.63136 -0.62705 -0.61842 -0.61412 -0.58383 -0.57602 -0.57376 -0.56154 -0.55994 -0.55890 -0.54107 -0.53926 -0.52071 -0.50947 -0.50842 -0.50357 -0.49782 -0.48705 -0.47300 -0.47117 -0.46780 -0.45684 -0.44312 -0.43878 -0.43723 -0.43107 -0.42621 -0.40984 -0.40675 -0.39131 -0.38863 -0.37053 -0.36856 -0.32461 -0.32181 -0.31546 -0.31437 -0.31392 -0.31283 -0.30609 -0.30462 -0.29413 -0.29232 -0.28608 -0.26540 -0.23873 -0.23320 -0.19251 -0.10540 -0.10010 -0.06182 -0.03157 0.02634 0.05088 0.05402 0.07110 0.07188 0.08559 0.09286 0.09401 0.11444 0.11678 0.12270 0.13373 0.13949 0.14242 0.14511 0.15867 0.16140 0.16610 0.17112 0.18670 0.19656 0.20976 0.21733 0.21872 0.24743 0.25093 0.25499 0.26486 0.27395 0.28000 0.28915 0.29481 0.33220 0.33952 0.34813 0.35470 0.37167 0.38893 0.40428 0.42131 0.42946 0.43277 0.43687 0.47173 0.47716 0.49449 0.50210 0.50258 0.51175 0.51751 0.52019 0.53409 0.54024 0.54722 0.54925 0.55228 0.55939 0.56327 0.56767 0.57578 0.57961 0.58089 0.58405 0.58690 0.59218 0.59560 0.60032 0.60226 0.61750 0.62095 0.63024 0.64323 0.64609 0.65275 0.65992 0.67054 0.68784 0.69528 0.70103 0.70207 0.70234 0.72579 0.74888 0.75848 0.75948 0.77188 0.77859 0.77975 0.78926 0.79275 0.79529 0.79811 0.80236 0.80469 0.80887 0.81913 0.82177 0.83543 0.84232 0.84949 0.86190 0.86279 0.86991 0.88124 0.88271 0.89193 0.90916 0.91408 0.91621 0.92547 0.93292 0.94077 0.95660 0.96176 0.98055 0.98109 0.98335 0.98632 1.00332 1.00843 1.01194 1.01371 1.01506 1.01984 1.03786 1.04389 1.05078 1.05769 1.08611 1.10951 1.11839 1.14365 1.15582 1.17541 1.18339 1.21188 1.21321 1.21781 1.21937 1.23560 1.24257 1.25835 1.26146 1.27940 1.28410 1.29152 1.29844 1.29960 1.30267 1.31099 1.31407 1.32346 1.32515 1.32884 1.33659 1.34628 1.36171 1.36555 1.39034 1.39180 1.39637 1.40414 1.42333 1.43116 1.44004 1.46275 1.47284 1.47481 1.47806 1.50806 1.50969 1.54919 1.55875 1.57133 1.57303 1.58788 1.59984 1.63049 1.65652 1.66252 1.67824 1.68155 1.71649 1.71847 1.75986 1.76623 1.77435 1.78805 1.79013 1.80215 1.80466 1.80808 1.81026 1.81108 1.81785 1.82645 1.82994 1.85183 1.86543 1.86978 1.88587 1.89373 1.90160 1.90362 1.90474 1.91805 1.92509 1.93417 1.94867 1.95286 1.96257 1.97201 1.98531 2.01253 2.02308 2.03416 2.05476 2.05561 2.05990 2.07360 2.07586 2.08098 2.08759 2.09140 2.09546 2.09841 2.11222 2.11801 2.13476 2.13930 2.14824 2.16219 2.16338 2.17877 2.19857 2.21685 2.21798 2.23477 2.23984 2.24249 2.29192 2.29499 2.31382 2.33173 2.33984 2.34629 2.35824 2.36062 2.36418 2.38780 2.39478 2.40394 2.41224 2.42077 2.42954 2.44963 2.45944 2.46691 2.46906 2.47517 2.48313 2.51125 2.53106 2.53963 2.55934 2.56099 2.56295 2.57081 2.59132 2.60609 2.60779 2.61054 2.62233 2.62775 2.64033 2.65269 2.65741 2.66207 2.67486 2.68458 2.68754 2.69105 2.70295 2.72745 2.73161 2.73523 2.74828 2.77297 2.79805 2.80572 2.82951 2.83462 2.85231 2.86615 2.87309 2.87778 2.87883 2.88967 2.92096 2.92979 2.95251 2.96168 2.97964 3.01402 3.02772 3.05481 3.06891 3.07816 3.08718 3.13090 3.15386 3.18960 3.21698 3.29242 3.29522 3.30360 3.34334 3.34891 3.39089 3.46222 3.48747 3.51682 3.58097 3.62720 3.68267 3.68771 3.68887 3.70931 3.72136 3.82860 3.82876 3.91432 3.97022 4.02163 4.02291 4.04269 4.06847 4.07278 4.09450 4.15605 4.16817 4.21805 4.25567 4.31463 4.34838 4.42608 4.47828 4.50547 4.61869 4.67395 4.68433 4.75033 4.78893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.482259 -0.479237 -0.455759 -0.451900 -0.451807 -0.448014 0.316372 0.318678 -0.377496 -0.395054 -0.616293 -0.612508 0.353689 0.348175 -0.141014 -0.150694 -0.153448 -0.150443 0.254072 -0.098195 -0.088839 0.525849 0.526739 -0.079118 -0.077947 0.715483 0.126684 0.130901 0.143467 0.145819 0.118473 0.127694 0.156541 0.158001 0.311976 0.308835 0.309155 0.313423 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N N N C C C C C C C C C C C C C C -0.482259 -0.479237 -0.455759 -0.451900 -0.451807 -0.448014 0.316372 0.318678 -0.377496 -0.395054 0.004518 0.010070 0.353689 0.348175 -0.014330 -0.019793 -0.009981 -0.004624 0.254072 0.020278 0.038855 0.525849 0.526739 0.077423 0.080054 0.715483 -0.00000 760.852 50.544 658.719 -0.157 0.064 90.196 828.622 70.595 814.915 0.438 0.762 118.046 -0.0008 -0.0001 0.0005 1.6965 3.9486 4.3395 9.6082 18.5496 25.4425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3365 18.5170 25.4245 38.6864 44.4387 53.9551 63.4288 82.3241 88.5867 118.2343 119.1285 131.8919 158.3868 167.9173 182.6129 205.3885 213.9336 225.0826 242.1172 272.3519 298.2701 308.1121 325.3214 340.2098 377.3528 405.1690 415.8868 444.2122 456.5360 469.5117 484.9280 516.7811 556.8417 565.4580 582.1371 585.4955 587.7637 603.3789 652.3894 661.5682 689.4517 709.5726 723.8390 736.0220 737.7060 778.0579 800.1260 811.1593 813.1143 815.5137 821.6858 880.2823 897.1531 920.0843 921.1276 944.8891 981.4845 983.8771 992.9573 995.4288 996.9726 1008.7624 1023.8910 1043.8638 1045.1769 1069.2936 1104.9668 1192.9339 1195.3158 1232.8791 1241.5328 1256.9612 1271.5374 1279.1186 1284.8275 1295.4887 1317.0895 1323.7779 1374.5772 1380.9592 1389.4276 1426.1575 1432.1344 1442.6775 1514.6300 1514.8303 1527.1521 1557.0011 1559.2728 1570.2251 1600.8152 1602.9189 1630.1078 1656.0848 1659.9108 1679.1523 3199.8347 3209.6844 3217.9244 3220.7748 3277.2764 3279.0238 3299.5234 3300.3923 3587.9279 3605.7614 3720.7825 3732.1687 6.8504 6.9048 9.9172 6.9269 7.4899 4.9538 9.9466 8.7695 7.3866 8.2015 7.4895 6.2674 3.2755 5.1169 5.6509 9.0776 5.0082 2.8752 7.6429 5.3351 1.4787 1.3002 3.4167 2.8568 4.7418 6.9866 4.3653 6.7875 8.2225 1.1151 4.0655 4.1598 6.4787 4.6130 4.7906 4.8667 4.1379 1.1649 4.3456 5.3442 4.8328 5.8990 7.8864 9.5097 8.7654 5.9057 7.4187 1.2888 10.6303 1.3417 6.6438 1.8745 2.0704 1.3761 1.3848 4.0490 9.0790 8.8811 4.7662 1.1126 4.7371 3.7182 1.1480 1.2435 1.2531 1.3786 2.2323 1.6835 1.6036 5.4783 3.1781 7.0312 2.5282 5.0716 2.6617 2.4462 1.4718 1.8034 2.2305 5.7529 10.9318 6.0030 3.6808 3.8777 5.8038 6.3270 1.8953 7.3265 10.7765 4.9365 5.7194 5.8610 1.6483 4.5399 1.8715 5.3472 1.0917 1.0904 1.0867 1.0856 1.0959 1.0953 1.1014 1.1012 1.0457 1.0467 1.1041 1.1047 0.0004 0.0014 0.0038 0.0061 0.0087 0.0085 0.0236 0.0350 0.0342 0.0676 0.0626 0.0642 0.0484 0.0850 0.1110 0.2256 0.1350 0.0858 0.2640 0.2332 0.0775 0.0727 0.2130 0.1948 0.3978 0.6758 0.4449 0.7891 1.0097 0.1448 0.5633 0.6545 1.1836 0.8690 0.9565 0.9830 0.8422 0.2499 1.0897 1.3781 1.3535 1.7499 2.4345 3.0353 2.8105 2.1064 2.7983 0.4996 4.1410 0.5257 2.6429 0.8558 0.9818 0.6864 0.6923 2.1299 5.1529 5.0652 2.7688 0.6495 2.7741 2.2292 0.7091 0.7984 0.8065 0.9287 1.6058 1.4115 1.3499 4.9061 2.8862 6.5452 2.4083 4.8890 2.5888 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