Gaussian 16 GINC-HAMILTON15 APULGAR Optimization binapacryl CONF33 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 85 85 614 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H18N2O6)] C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 304.17029999999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2043,-.1515,.7429;.4208,-3.6736,.9575;-1.2558,-2.7275,.0306;4.8263,.317,-.7121;4.6273,-1.8065,-.6572;-1.7641,.0174,-1.418;-.1159,-2.7313,.4272;4.1778,-.6897,-.5582;.3217,2.2732,.3988;.882,.8813,.2213;1.1,3.0244,1.4884;.3171,3.0138,-.9381;.1031,-.2624,.38;2.223,.7156,-.1039;.4624,4.3496,1.8758;.6792,-1.5268,.2488;2.7669,-.5496,-.2288;2.0176,-1.6926,-.0353;-2.1235,-.0198,-.2698;-3.4607,.0538,.2891;-4.5876,.29,-.4084;-5.8944,.3152,.3123;-4.6917,.5269,-1.8779;-.7121,2.1956,.7413;2.1273,3.1988,1.1561;1.1665,2.3881,2.3744;-.2274,2.4535,-1.6979;-.1667,3.9854,-.8407;1.3313,3.1825,-1.3053;2.8399,1.5904,-.2564;1.0114,4.8124,2.6969;.4547,5.0622,1.0501;-.5693,4.2115,2.2059;2.4478,-2.6796,-.1251;-3.534,-.0977,1.3588;-5.8008,.0607,1.3661;-6.5939,-.3809,-.1559;-6.3469,1.3059,.231;-3.771,.8543,-2.3471;-5.4695,1.2643,-2.0782;-5.0095,-.3971,-2.3679; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500068/Gau-1375368.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500068/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization binapacryl CONF33 water 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3613 1.374 1.2072 1.2069 1.2074 1.208 1.2037 1.4542 1.4556 1.5109 1.5354 1.5283 1.0918 1.3928 1.3898 1.5209 1.0936 1.0928 1.0898 1.0898 1.0917 1.3957 1.3828 1.0813 1.0908 1.0906 1.092 1.3782 1.3804 1.0804 1.4511 1.3462 1.0829 1.4926 1.4921 1.0881 1.0923 1.0923 1.084 1.0904 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 116.992 124.519 117.2177 118.261 124.0947 117.9804 117.9246 110.2466 110.1647 108.8166 112.6577 106.9875 107.8211 122.3892 119.6819 117.9277 113.2358 109.7901 108.7439 109.4032 109.05 106.3835 111.2339 110.8005 111.4904 107.3909 108.0071 107.7428 120.0392 119.6871 120.1557 120.6494 119.1474 120.2031 110.5101 112.2974 111.2747 107.2351 107.555 107.7537 120.8742 117.1671 121.9534 119.3276 118.5649 122.103 117.1568 120.9103 121.9157 120.409 109.7236 129.8674 125.5012 115.8368 118.662 119.0584 126.6185 114.3205 112.8582 110.0577 110.0046 108.736 108.6544 106.3038 114.5221 109.7578 109.1207 108.792 107.9494 106.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 88.828 -95.1137 -1.2689 178.671 -143.653 35.5212 36.8737 -143.952 -0.0324 -179.279 179.79 0.5434 121.9276 -57.65 -113.1227 67.2997 4.8838 -174.6939 -171.0616 66.3419 -49.6765 65.4256 -57.1709 -173.1894 -52.8879 -175.4844 68.4971 55.5409 174.9221 -65.0837 179.0992 -61.5196 58.4746 -63.0773 56.3039 176.2981 -1.8127 -177.8524 177.772 1.7323 177.9043 -1.9366 -1.692 178.4671 176.1738 -64.1355 56.7514 -61.0151 58.6755 179.5624 54.9611 174.6518 -64.4613 3.2007 -175.9335 179.2543 0.1202 -179.4344 -0.2155 0.4049 179.6237 178.8471 0.3221 -1.9882 179.4868 -178.7334 -0.2243 2.042 -179.4489 174.4596 -5.574 -5.6078 174.3585 179.107 -0.2612 -0.8585 179.7733 -4.0918 -125.7604 117.4338 175.3518 53.6832 -63.1227 -21.0915 -143.7805 100.0174 159.5145 36.8255 -79.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 637 A 614 A 972 637 2002.8322630261 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 612 1.00D-06 EigRej= 5.79D-07 NBFU= 612 Berny optimization. local minimum Step number 36 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00241 0.00353 0.00404 0.00455 0.00512 0.00800 0.00868 0.01027 0.01123 0.01538 0.01631 0.01751 0.01933 0.02027 0.02131 0.02243 0.02282 0.02313 0.02335 0.02371 0.03151 0.03564 0.03682 0.04076 0.04830 0.05110 0.05516 0.05540 0.05603 0.05658 0.05937 0.06711 0.06966 0.07111 0.07266 0.07589 0.08530 0.10782 0.11236 0.12265 0.14605 0.15278 0.15729 0.15937 0.15969 0.15990 0.16001 0.16002 0.16007 0.16011 0.16021 0.16061 0.16117 0.16274 0.16359 0.16442 0.18412 0.21507 0.22873 0.23154 0.23470 0.23640 0.24577 0.24765 0.24985 0.25010 0.25021 0.25121 0.25229 0.25567 0.25647 0.26449 0.28110 0.29310 0.30163 0.30941 0.32362 0.32742 0.34021 0.34306 0.34441 0.34490 0.34521 0.34540 0.34586 0.34623 0.34697 0.34723 0.34757 0.34782 0.34866 0.35013 0.35153 0.35575 0.35635 0.35865 0.35955 0.36195 0.36544 0.37484 0.39262 0.40703 0.44136 0.44723 0.45730 0.48242 0.48597 0.49811 0.53085 0.57272 0.66232 0.86185 0.98779 1.00683 1.01069 1.01760 -2.32642134e-09 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 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 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 2.60109 2.64871 2.31963 2.31539 2.32034 2.32101 2.29011 2.77551 2.77618 2.86824 2.92037 2.90714 2.06273 2.64552 2.63774 2.89107 2.07049 2.06942 2.06496 2.06308 2.06741 2.65271 2.62552 2.04318 2.06672 2.06522 2.06904 2.61405 2.61971 2.04064 2.73646 2.55617 2.04601 2.82829 2.83935 2.06117 2.07123 2.07110 2.06514 2.06080 2.06699 2.05460 2.16563 2.04957 2.06783 2.15556 2.06373 2.06389 1.92328 1.92536 1.88727 1.97180 1.86957 1.88343 2.12644 2.10057 2.05616 1.97914 1.90636 1.89037 1.91584 1.90632 1.86202 1.93197 1.92899 1.93923 1.88387 1.89151 1.88657 2.09858 2.08273 2.09860 2.10406 2.09280 2.08631 1.92814 1.95353 1.93654 1.87757 1.88181 1.88355 2.10961 2.04374 2.12984 2.07910 2.06710 2.13698 2.04032 2.11254 2.13014 2.10288 1.91165 2.26865 2.16575 2.02095 2.09648 2.09111 2.16736 2.02471 1.96914 1.91151 1.91240 1.90613 1.90640 1.85475 1.93787 1.93417 1.93041 1.90239 1.85986 1.89714 1.50136 -1.72703 -0.03764 3.10840 -2.52703 0.61494 0.63275 -2.50846 -0.00451 3.13873 3.13580 -0.00414 2.04414 -1.09165 -2.04991 1.09748 0.00604 -3.12976 -2.99824 1.14229 -0.87935 1.12247 -1.02019 -3.04182 -0.94914 -3.09180 1.16975 0.95001 3.03627 -1.15255 3.11134 -1.08559 1.00878 -1.10831 0.97795 3.07232 -0.06763 -3.12162 3.06831 0.01431 3.11694 -0.02081 -0.01908 3.12636 3.06181 -1.12951 0.97573 -1.08395 1.00791 3.11314 0.95188 3.04375 -1.13421 0.09644 -3.04556 -3.13195 0.00924 -3.13929 0.00058 -0.00153 3.13835 3.11405 -0.00746 -0.02715 3.13452 -3.12091 0.00038 0.02239 -3.13951 3.11655 -0.02866 -0.02004 3.11794 3.13375 -0.00473 -0.00408 3.14063 -0.00573 -2.13279 2.12232 3.13300 1.00594 -1.02215 -0.97519 -3.09209 1.08583 2.16941 0.05251 -2.05275 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00003 -0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00005 0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 -0.00000 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00008 0.00007 0.00013 0.00011 0.00007 0.00004 0.00001 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00033 -0.00034 0.00019 0.00019 0.00005 0.00009 0.00006 0.00011 -0.00002 -0.00003 -0.00002 -0.00003 -0.00032 -0.00021 -0.00032 -0.00021 -0.00031 -0.00020 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 0.00007 0.00007 -0.00004 -0.00003 -0.00009 -0.00004 0.00001 0.00007 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00008 0.00003 0.00008 0.00003 -0.00000 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00019 0.00018 0.00020 0.00019 0.00004 -0.00000 0.00005 0.00001 -0.00023 -0.00026 -0.00027 -0.00019 -0.00023 -0.00023 0.00009 0.00012 0.00013 0.00005 0.00008 0.00009 2.60112 2.64866 2.31964 2.31538 2.32034 2.32101 2.29012 2.77551 2.77619 2.86824 2.92038 2.90713 2.06273 2.64551 2.63774 2.89106 2.07049 2.06942 2.06496 2.06308 2.06740 2.65269 2.62552 2.04318 2.06672 2.06522 2.06904 2.61405 2.61970 2.04065 2.73646 2.55617 2.04601 2.82829 2.83935 2.06117 2.07122 2.07111 2.06513 2.06080 2.06699 2.05459 2.16565 2.04956 2.06782 2.15556 2.06373 2.06389 1.92322 1.92541 1.88729 1.97181 1.86958 1.88341 2.12646 2.10057 2.05614 1.97914 1.90633 1.89038 1.91585 1.90632 1.86203 1.93197 1.92898 1.93926 1.88386 1.89151 1.88656 2.09860 2.08269 2.09861 2.10407 2.09281 2.08631 1.92814 1.95353 1.93654 1.87757 1.88181 1.88355 2.10959 2.04375 2.12985 2.07910 2.06709 2.13699 2.04030 2.11254 2.13016 2.10287 1.91167 2.26863 2.16577 2.02094 2.09647 2.09110 2.16738 2.02469 1.96914 1.91154 1.91238 1.90614 1.90638 1.85475 1.93788 1.93415 1.93042 1.90237 1.85988 1.89714 1.50103 -1.72737 -0.03745 3.10859 -2.52698 0.61504 0.63281 -2.50835 -0.00453 3.13870 3.13579 -0.00417 2.04382 -1.09187 -2.05023 1.09727 0.00573 -3.12996 -2.99826 1.14227 -0.87935 1.12241 -1.02024 -3.04186 -0.94917 -3.09182 1.16974 0.95001 3.03625 -1.15257 3.11132 -1.08563 1.00874 -1.10833 0.97791 3.07227 -0.06756 -3.12155 3.06827 0.01428 3.11685 -0.02085 -0.01906 3.12642 3.06187 -1.12945 0.97579 -1.08393 1.00794 3.11317 0.95192 3.04379 -1.13416 0.09652 -3.04552 -3.13188 0.00927 -3.13930 0.00060 -0.00158 3.13831 3.11400 -0.00751 -0.02716 3.13452 -3.12091 0.00038 0.02237 -3.13952 3.11675 -0.02847 -0.01984 3.11813 3.13378 -0.00473 -0.00404 3.14064 -0.00595 -2.13305 2.12205 3.13281 1.00571 -1.02238 -0.97510 -3.09198 1.08596 2.16946 0.05259 -2.05266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000972 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.790373e-09 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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3764 1.4016 1.2275 1.2252 1.2279 1.2282 1.2119 1.4687 1.4691 1.5178 1.5454 1.5384 1.0915 1.3999 1.3958 1.5299 1.0957 1.0951 1.0927 1.0917 1.094 1.4038 1.3894 1.0812 1.0937 1.0929 1.0949 1.3833 1.3863 1.0799 1.4481 1.3527 1.0827 1.4967 1.5025 1.0907 1.096 1.096 1.0928 1.0905 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 117.72 124.0814 117.4318 118.4779 123.5046 118.2431 118.2523 110.1956 110.3149 108.1328 112.9761 107.1185 107.9127 121.8363 120.3538 117.8092 113.3962 109.2266 108.3104 109.7693 109.2239 106.6862 110.6937 110.5233 111.1095 107.9376 108.3753 108.0927 120.2397 119.3314 120.2407 120.5538 119.9088 119.537 110.4745 111.9293 110.9557 107.5767 107.8197 107.9196 120.8716 117.0975 122.0309 119.1238 118.4359 122.4402 116.9017 121.0397 122.0483 120.4859 109.5294 129.9842 124.0885 115.7917 120.1194 119.8118 124.1806 116.0074 112.8232 109.5214 109.5724 109.2133 109.2286 106.2691 111.0319 110.8197 110.6041 108.9988 106.5623 108.6983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 86.0215 -98.9518 -2.1564 178.0982 -144.7883 35.2337 36.2539 -143.724 -0.2582 179.8361 179.6683 -0.2374 117.1206 -62.5471 -117.4513 62.881 0.3459 -179.3218 -171.7865 65.4483 -50.3828 64.3127 -58.4525 -174.2836 -54.3818 -177.147 67.022 54.4313 173.9653 -66.0363 178.2665 -62.1995 57.7989 -63.5013 56.0327 176.0311 -3.8746 -178.8559 175.8011 0.8199 178.5877 -1.1922 -1.0931 179.127 175.4291 -64.716 55.905 -62.106 57.7489 178.3699 54.5389 174.3939 -64.9852 5.5256 -174.4975 -179.4477 0.5291 -179.8683 0.0335 -0.0875 179.8143 178.4219 -0.4274 -1.5558 179.595 -178.8149 0.0218 1.2827 -179.8806 178.5654 -1.6418 -1.1482 178.6445 179.5504 -0.2709 -0.2339 179.9448 -0.328 -122.1997 121.5997 179.5075 57.6359 -58.5647 -55.8745 -177.1639 62.2137 124.298 3.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0443182476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 304.17029999999977 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.2731,-.7877;-.8927,-3.6224,-1.2784;.8976,-2.918,-.2824;-4.8993,.6623,.8437;-4.9234,-1.4812,.5504;1.7654,-.2451,1.3787;-.2551,-2.7681,-.6698;-4.3456,-.3975,.5644;-.1685,2.2495,-.1133;-.8885,.9135,-.0873;-.7815,3.1648,-1.1971;-.1763,2.8877,1.2864;-.2302,-.286,-.3836;-2.246,.8499,.2309;.0124,4.4527,-1.4246;-.9344,-1.5002,-.3729;-2.916,-.3673,.2274;-2.2861,-1.5619,-.0852;2.0731,-.2733,.2069;3.3824,-.3042,-.4109;4.5464,-.284,.2779;5.8481,-.3296,-.4593;4.6396,-.2209,1.7762;.8707,2.0699,-.3946;-1.8133,3.4094,-.9214;-.8316,2.6017,-2.1349;.2362,2.1985,2.0274;.4305,3.7952,1.2967;-1.1923,3.1549,1.592;-2.7845,1.754,.4791;-.4151,5.0242,-2.2533;.0069,5.0969,-.5418;1.0554,4.2309,-1.6734;-2.8135,-2.5043,-.0878;3.3919,-.3494,-1.4926;5.72,-.3832,-1.5412;6.43,-1.1949,-.1218;6.4427,.5565,-.2097;4.0994,.6451,2.1666;5.6801,-.1649,2.0977;4.18,-1.1047,2.228; 0.3415030 0.1711288 0.1282356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 629 629 629 629 629 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.04D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.53D-07 NBFU= 611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 2.87971233e+00 2.56374362e+00 -6.04327623e-01 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002027685 0.000397001 0.014019060 0.013040260 -0.024738768 0.013261470 -0.027414092 -0.001104638 -0.009597670 0.017634730 0.025298029 -0.004327188 0.012788021 -0.027982242 -0.002960040 0.003724174 0.000886290 -0.015970737 0.008038553 0.014925675 -0.001918667 -0.018373635 0.001527614 0.004243725 -0.002944317 -0.000718209 0.000641479 0.000488101 0.002098081 0.000850476 0.002464933 0.000585217 0.002449520 -0.000970024 0.003176077 -0.004556854 0.006913501 0.000558105 -0.001607111 0.001854306 0.005295461 -0.000549962 -0.000967261 0.003697935 0.001396404 0.004162118 0.002637226 -0.000213631 -0.004816397 0.000509489 0.001532813 0.001813743 -0.005211823 -0.001103983 -0.013657928 0.001612728 0.003584329 0.001571539 -0.000679871 0.002089477 -0.002462583 0.000667644 -0.000615958 -0.002856253 -0.000418329 0.002641858 0.000449438 0.001926879 -0.003358402 -0.000448153 -0.001685388 -0.000087925 0.001016588 -0.000072625 -0.000892578 -0.000186599 -0.001332515 0.001096714 -0.001009788 -0.001801057 -0.000963577 -0.000633271 0.001334050 0.000531105 0.002017232 -0.000169659 0.000051061 0.001181804 -0.001291735 -0.000312119 0.001047447 0.000821560 0.001643648 0.000070850 0.000726759 -0.001458796 -0.001949935 -0.000590696 0.000426036 -0.000164710 0.000408017 0.000212913 0.001857638 -0.000189187 0.000266470 0.000456445 -0.000514352 0.001846314 -0.001266974 -0.001399482 -0.001431744 -0.000707779 0.002205657 -0.000566225 0.002696982 -0.000105064 0.000448660 -0.001931623 0.001135002 0.000014961 -0.000499396 -0.002424860 -0.000755326 0.027982242 0.006629864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1143.46996757835 -1143.46996927907 -0.000001700715 -1143.46996928228 -0.000000003214 -1143.46996929524 -0.000000012957 -1143.46996929621 -0.000000000969 -1143.46996929654 -0.000000000328 -1143.46996929673 -0.000000000193 -1143.46996929674 -0.000000000009 -1143.46996930 8 1.138996828700e+03 -6.648810421572e+03 2.377062912317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT256534.100S Tue Oct 8 10:26:43 2024 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 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.134550 -0.053647 -0.036519 -0.070891 -0.059762 -0.243029 -0.112144 -0.139493 0.769011 0.965891 -0.357306 -0.727505 -0.792804 -0.709424 -0.585008 0.335667 -0.034995 0.337960 -1.281449 0.592056 0.558062 -0.686470 -0.859181 0.160871 0.156134 0.158232 0.152689 0.157476 0.171866 0.205431 0.153565 0.145039 0.147078 0.209348 0.173003 0.163866 0.177386 0.183162 0.171960 0.169581 0.199747 -0.00000 -19.19316 -19.18812 -19.18715 -19.18368 -19.18347 -19.13220 -14.58223 -14.57850 -10.32430 -10.28575 -10.26533 -10.25930 -10.22801 -10.21863 -10.21804 -10.21696 -10.18512 -10.17865 -10.16657 -10.16455 -10.16421 -10.15578 -10.15154 -1.26446 -1.26003 -1.13375 -1.08939 -1.08487 -1.04999 -0.92486 -0.85528 -0.84387 -0.83306 -0.78707 -0.75726 -0.74103 -0.72224 -0.71096 -0.70042 -0.66576 -0.64391 -0.62637 -0.60782 -0.59479 -0.57096 -0.56551 -0.56253 -0.55602 -0.55290 -0.54903 -0.54236 -0.52249 -0.51757 -0.49998 -0.47556 -0.46470 -0.45962 -0.45722 -0.45354 -0.43646 -0.43162 -0.42694 -0.41489 -0.40702 -0.39242 -0.38952 -0.38714 -0.38184 -0.37908 -0.36325 -0.36168 -0.35732 -0.35413 -0.34568 -0.34497 -0.34194 -0.33604 -0.32955 -0.32844 -0.32593 -0.32351 -0.30788 -0.29494 -0.28188 -0.27116 -0.12182 -0.11653 -0.06155 -0.03885 -0.01985 0.00357 0.01320 0.01830 0.02450 0.03038 0.03446 0.03548 0.04087 0.04710 0.05036 0.05505 0.05639 0.05960 0.06426 0.06732 0.07173 0.07253 0.07839 0.08040 0.08299 0.09073 0.09268 0.09473 0.09886 0.10450 0.10678 0.10900 0.11122 0.11396 0.11845 0.12132 0.12276 0.12645 0.13031 0.13585 0.13750 0.14159 0.14229 0.14501 0.15256 0.15375 0.15615 0.16257 0.16616 0.16953 0.17166 0.17348 0.17932 0.18367 0.18568 0.18655 0.19084 0.19356 0.19560 0.19926 0.20198 0.20710 0.20786 0.20895 0.21192 0.21454 0.21606 0.21960 0.22162 0.22257 0.23014 0.23202 0.23410 0.23626 0.24111 0.24189 0.24276 0.24592 0.24701 0.25272 0.25581 0.25825 0.25948 0.26485 0.26749 0.26992 0.27319 0.27690 0.27834 0.27900 0.28634 0.28818 0.29258 0.29775 0.29890 0.30060 0.30445 0.30632 0.31182 0.31634 0.31907 0.32031 0.32122 0.33031 0.33113 0.33632 0.34149 0.34814 0.34881 0.35562 0.35866 0.36245 0.36572 0.37025 0.37509 0.37929 0.38566 0.39184 0.39981 0.40102 0.40687 0.41021 0.41369 0.42530 0.43189 0.43238 0.43944 0.44253 0.44458 0.45444 0.45765 0.45885 0.46471 0.47460 0.47826 0.48776 0.48885 0.49192 0.50419 0.51417 0.51708 0.52240 0.53192 0.53942 0.54480 0.56167 0.56689 0.57003 0.58190 0.58910 0.59310 0.59836 0.60281 0.60773 0.61485 0.61885 0.62948 0.63424 0.63560 0.64087 0.64478 0.65059 0.65583 0.65950 0.66283 0.66729 0.67335 0.67414 0.68091 0.68863 0.69176 0.69784 0.70378 0.70533 0.71176 0.71968 0.72168 0.72765 0.73207 0.73548 0.73792 0.74119 0.75151 0.75516 0.76792 0.77682 0.78240 0.79757 0.80123 0.80232 0.81886 0.81992 0.83401 0.83873 0.84281 0.86265 0.87210 0.87754 0.88918 0.89392 0.91487 0.91971 0.92796 0.93521 0.94335 0.94720 0.95582 0.96590 0.96985 0.98118 0.98307 0.99610 1.00696 1.01013 1.02032 1.02826 1.04227 1.04564 1.04650 1.05265 1.06154 1.06691 1.07198 1.08333 1.09759 1.11359 1.12062 1.12849 1.14377 1.15074 1.15749 1.16460 1.17236 1.18103 1.19017 1.20047 1.20969 1.21723 1.22642 1.23359 1.24154 1.25176 1.25718 1.26389 1.27476 1.28692 1.30450 1.31266 1.31873 1.32721 1.34933 1.35569 1.35968 1.36710 1.39619 1.40331 1.42577 1.42982 1.44327 1.44555 1.45801 1.46123 1.47006 1.47425 1.48488 1.48933 1.49838 1.51173 1.52012 1.53486 1.53966 1.54691 1.55306 1.55832 1.56010 1.57022 1.57144 1.58247 1.58920 1.59629 1.60260 1.61177 1.62162 1.62939 1.63916 1.64212 1.65298 1.65810 1.67441 1.68315 1.68949 1.69332 1.69665 1.70519 1.70959 1.72128 1.72240 1.72814 1.73555 1.74740 1.75822 1.76428 1.77189 1.78735 1.79757 1.80684 1.81391 1.82668 1.83409 1.84575 1.86369 1.86493 1.86729 1.87293 1.88299 1.88618 1.89584 1.91072 1.91495 1.91716 1.92955 1.96148 1.96943 1.98731 1.99577 2.00657 2.02226 2.04327 2.05302 2.05379 2.05957 2.06342 2.07954 2.09361 2.11001 2.12882 2.14232 2.14826 2.16014 2.18472 2.19005 2.20134 2.20685 2.23427 2.23764 2.25607 2.26134 2.27132 2.27508 2.28732 2.30997 2.33128 2.34414 2.35537 2.37610 2.38561 2.39473 2.41062 2.43839 2.44474 2.45953 2.46509 2.46612 2.47606 2.49420 2.49883 2.51679 2.52481 2.52954 2.53708 2.54741 2.55037 2.56590 2.58651 2.59089 2.59292 2.60974 2.61308 2.61635 2.62051 2.62869 2.65074 2.65687 2.66407 2.68106 2.69612 2.69862 2.71105 2.71660 2.71977 2.73354 2.74279 2.75480 2.76158 2.76807 2.77875 2.79744 2.80464 2.81203 2.82022 2.83122 2.83541 2.84525 2.85009 2.85685 2.86880 2.87461 2.88123 2.89474 2.89787 2.90268 2.91523 2.92799 2.94147 2.94763 2.96681 2.99295 2.99410 3.00775 3.01784 3.02973 3.05200 3.07226 3.09108 3.09965 3.11231 3.12058 3.15123 3.17520 3.19601 3.21344 3.22131 3.25043 3.26302 3.26551 3.28287 3.31510 3.32188 3.33361 3.34499 3.34725 3.36232 3.38872 3.39946 3.47050 3.47815 3.53674 3.55022 3.59465 3.60508 3.62297 3.66680 3.67102 3.68312 3.71086 3.75355 3.77346 3.78684 3.79868 3.80093 3.80378 3.80712 3.81275 3.82929 3.84785 3.85231 3.86781 3.87115 3.87937 3.94639 4.05665 4.06620 4.11015 4.13749 4.20465 4.22703 4.30126 4.34072 4.38616 4.45090 4.50949 4.52984 4.69772 4.73684 4.83422 4.97217 4.99648 5.02787 5.05023 5.07641 5.10061 5.11315 5.15618 5.18026 5.22138 5.28736 5.43262 5.66253 5.73386 5.75286 5.93397 6.22704 6.24057 23.52983 23.70408 23.85163 23.88520 23.90418 23.91312 23.91921 23.95104 23.98638 23.99022 24.00131 24.02350 24.06587 24.14767 24.18888 35.36886 35.40064 49.86860 49.87715 49.95593 49.97876 49.98125 50.02099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.084218 -0.056898 -0.037397 -0.080350 -0.059341 -0.241569 -0.129083 -0.142761 0.717558 0.860840 -0.368964 -0.747131 -0.428821 -0.453040 -0.589572 0.085078 0.015447 0.073506 -1.160254 0.543056 0.602695 -0.706858 -0.876821 0.169220 0.158510 0.157989 0.157150 0.159898 0.171061 0.208078 0.154519 0.146318 0.147196 0.212320 0.173309 0.165636 0.184070 0.183880 0.184722 0.173784 0.188802 -0.00000 3.04075169e+00 2.53973116e+00 -5.82807083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7288 6.4554 -1.4813 10.1784 -136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221 4.3219 -6.1800 1.8581 -2.6315 3.9767 -5.1221 389.7788 63.2844 -4.6582 -6.1385 4.7222 -27.1336 2.6076 -1.3641 24.7689 4.8828 -7178.4470 -3627.4152 -815.6817 -140.4546 254.2363 -14.8498 -75.3065 -28.5984 3.6720 -1796.9947 -1282.8069 -724.1602 4.6793 -4.0731 -7.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1143.4699693 8.016E-9 3.373E-6 3.4096439,-5.5486924,2.1390485,0.6692498,3.4712309,2.7840822 C01 [X(C15H18N2O6)] -2.7615491 2.7845964 0.8099004 -0.000013799 -0.000002581 -0.000007915 0.000003413 -0.000001702 0.000004988 -0.000003169 0.000001706 0.000000355 0.000000728 -0.000000756 -0.000002002 0.000000782 -0.000002683 -0.000000099 0.000001951 0.000002572 -0.000004785 -0.000004577 -0.000001292 0.000001701 0.000000943 -0.000001104 0.000000142 -0.000000109 -0.000001038 -0.000006961 -0.000004403 -0.000002185 -0.000000483 0.000000413 0.000002789 0.000002317 0.000001454 -0.000001698 0.000002170 0.000009911 0.000003261 -0.000000440 0.000001261 -0.000000749 -0.000001908 0.000002095 0.000000287 -0.000002660 0.000005210 0.000004322 0.000002284 -0.000005610 0.000001285 0.000002194 -0.000003187 -0.000000885 -0.000000023 0.000009747 -0.000003713 0.000019434 -0.000003358 0.000003726 0.000001885 0.000001761 -0.000000796 0.000000769 -0.000000660 -0.000002311 -0.000001064 0.000000078 -0.000003397 0.000001138 -0.000000260 0.000000312 -0.000002325 0.000000934 -0.000000216 -0.000003478 0.000001158 0.000001223 -0.000001472 -0.000000654 -0.000001513 -0.000002219 -0.000000050 -0.000000487 -0.000001828 -0.000000720 -0.000000461 -0.000003328 0.000000088 -0.000001385 -0.000001188 0.000001403 0.000001224 -0.000003196 0.000000477 0.000000536 -0.000003464 0.000000853 0.000001304 -0.000002223 0.000000071 -0.000001292 0.000002235 0.000000534 0.000002444 0.000001468 0.000000170 0.000001740 0.000002688 -0.000000086 0.000002036 0.000002940 0.000000700 0.000002699 0.000002175 -0.000002454 -0.000001258 -0.000000092 -0.000001053 0.000000331 0.000001718 -0.000001987 -0.000000296 0.000000553 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; Gaussian 16 GINC-HAMILTON15 APULGAR Optimization binapacryl CONF33 water EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; Optimization binapacryl CONF33 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3764 1.4016 1.2275 1.2252 1.2279 1.2282 1.2119 1.4687 1.4691 1.5178 1.5454 1.5384 1.0915 1.3999 1.3958 1.5299 1.0957 1.0951 1.0927 1.0917 1.094 1.4038 1.3894 1.0812 1.0937 1.0929 1.0949 1.3833 1.3863 1.0799 1.4481 1.3527 1.0827 1.4967 1.5025 1.0907 1.096 1.096 1.0928 1.0905 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 117.72 124.0814 117.4318 118.4779 123.5046 118.2431 118.2523 110.1956 110.3149 108.1328 112.9761 107.1185 107.9127 121.8363 120.3538 117.8092 113.3962 109.2266 108.3104 109.7693 109.2239 106.6862 110.6937 110.5233 111.1095 107.9376 108.3753 108.0927 120.2397 119.3314 120.2407 120.5538 119.9088 119.537 110.4745 111.9293 110.9557 107.5767 107.8197 107.9196 120.8716 117.0975 122.0309 119.1238 118.4359 122.4402 116.9017 121.0397 122.0483 120.4859 109.5294 129.9842 124.0885 115.7917 120.1194 119.8118 124.1806 116.0074 112.8232 109.5214 109.5724 109.2133 109.2286 106.2691 111.0319 110.8197 110.6041 108.9988 106.5623 108.6983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 86.0215 -98.9518 -2.1564 178.0982 -144.7883 35.2337 36.2539 -143.724 -0.2582 179.8361 179.6683 -0.2374 117.1206 -62.5471 -117.4513 62.881 0.3459 -179.3218 -171.7865 65.4483 -50.3828 64.3127 -58.4525 -174.2836 -54.3818 -177.147 67.022 54.4313 173.9653 -66.0363 178.2665 -62.1995 57.7989 -63.5013 56.0327 176.0311 -3.8746 -178.8559 175.8011 0.8199 178.5877 -1.1922 -1.0931 179.127 175.4291 -64.716 55.905 -62.106 57.7489 178.3699 54.5389 174.3939 -64.9852 5.5256 -174.4975 -179.4477 0.5291 -179.8683 0.0335 -0.0875 179.8143 178.4219 -0.4274 -1.5558 179.595 -178.8149 0.0218 1.2827 -179.8806 178.5654 -1.6418 -1.1482 178.6445 179.5504 -0.2709 -0.2339 179.9448 -0.328 -122.1997 121.5997 179.5075 57.6359 -58.5647 -55.8745 -177.1639 62.2137 124.298 3.0087 -117.6138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00091 0.00193 0.00240 0.00299 0.00306 0.00407 0.00457 0.00597 0.00814 0.01203 0.01563 0.01659 0.01717 0.01818 0.01873 0.01945 0.02050 0.02491 0.02691 0.02753 0.02824 0.03313 0.03709 0.03834 0.04352 0.04468 0.04507 0.04552 0.04742 0.05016 0.05150 0.05262 0.05422 0.05468 0.05672 0.06779 0.07340 0.10862 0.10881 0.11076 0.11386 0.11955 0.11963 0.12089 0.12127 0.12301 0.12597 0.13412 0.13417 0.13940 0.14505 0.14779 0.15045 0.15290 0.15439 0.15781 0.16734 0.16805 0.17400 0.17530 0.18163 0.18814 0.19632 0.20795 0.20828 0.21889 0.22212 0.22609 0.22966 0.23868 0.24043 0.25944 0.27251 0.27608 0.28892 0.29435 0.30236 0.31754 0.32331 0.32409 0.32723 0.32793 0.32940 0.33176 0.33214 0.33290 0.33311 0.33479 0.33773 0.33913 0.34113 0.34146 0.34364 0.34433 0.34533 0.34693 0.35837 0.36222 0.36672 0.37492 0.37802 0.39765 0.40407 0.40752 0.42889 0.46133 0.47388 0.49383 0.51680 0.52434 0.53025 0.53849 0.59650 0.75076 0.75891 0.80606 Angle between quadratic step and forces= 73.60 degrees. 1 2 0.00030876 0.00000007 0.00000003 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 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 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 2.60109 2.64871 2.31963 2.31539 2.32034 2.32101 2.29011 2.77551 2.77618 2.86824 2.92037 2.90714 2.06273 2.64552 2.63774 2.89107 2.07049 2.06942 2.06496 2.06308 2.06741 2.65271 2.62552 2.04318 2.06672 2.06522 2.06904 2.61405 2.61971 2.04064 2.73646 2.55617 2.04601 2.82829 2.83935 2.06117 2.07123 2.07110 2.06514 2.06080 2.06699 2.05460 2.16563 2.04957 2.06783 2.15556 2.06373 2.06389 1.92328 1.92536 1.88727 1.97180 1.86957 1.88343 2.12644 2.10057 2.05616 1.97914 1.90636 1.89037 1.91584 1.90632 1.86202 1.93197 1.92899 1.93923 1.88387 1.89151 1.88657 2.09858 2.08273 2.09860 2.10406 2.09280 2.08631 1.92814 1.95353 1.93654 1.87757 1.88181 1.88355 2.10961 2.04374 2.12984 2.07910 2.06710 2.13698 2.04032 2.11254 2.13014 2.10288 1.91165 2.26865 2.16575 2.02095 2.09648 2.09111 2.16736 2.02471 1.96914 1.91151 1.91240 1.90613 1.90640 1.85475 1.93787 1.93417 1.93041 1.90239 1.85986 1.89714 1.50136 -1.72703 -0.03764 3.10840 -2.52703 0.61494 0.63275 -2.50846 -0.00451 3.13873 3.13580 -0.00414 2.04414 -1.09165 -2.04991 1.09748 0.00604 -3.12976 -2.99824 1.14229 -0.87935 1.12247 -1.02019 -3.04182 -0.94914 -3.09180 1.16975 0.95001 3.03627 -1.15255 3.11134 -1.08559 1.00878 -1.10831 0.97795 3.07232 -0.06763 -3.12162 3.06831 0.01431 3.11694 -0.02081 -0.01908 3.12636 3.06181 -1.12951 0.97573 -1.08395 1.00791 3.11314 0.95188 3.04375 -1.13421 0.09644 -3.04556 -3.13195 0.00924 -3.13929 0.00058 -0.00153 3.13835 3.11405 -0.00746 -0.02715 3.13452 -3.12091 0.00038 0.02239 -3.13951 3.11655 -0.02866 -0.02004 3.11794 3.13375 -0.00473 -0.00408 3.14063 -0.00573 -2.13279 2.12232 3.13300 1.00594 -1.02215 -0.97519 -3.09209 1.08583 2.16941 0.05251 -2.05275 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00044 -0.00045 0.00020 0.00021 0.00015 0.00022 0.00018 0.00024 -0.00029 -0.00030 -0.00028 -0.00029 -0.00036 -0.00024 -0.00036 -0.00024 -0.00034 -0.00022 0.00003 0.00003 0.00005 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00005 0.00008 -0.00006 -0.00004 -0.00012 -0.00006 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00015 0.00008 0.00013 0.00006 0.00002 0.00004 -0.00004 -0.00003 -0.00010 -0.00009 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00030 0.00028 0.00031 0.00029 0.00005 0.00000 0.00006 0.00002 -0.00020 -0.00024 -0.00025 -0.00016 -0.00020 -0.00021 -0.00013 -0.00009 -0.00010 -0.00017 -0.00013 -0.00014 0.00003 -0.00007 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00044 -0.00045 0.00020 0.00021 0.00015 0.00022 0.00018 0.00024 -0.00029 -0.00030 -0.00028 -0.00029 -0.00036 -0.00024 -0.00036 -0.00024 -0.00034 -0.00022 0.00003 0.00003 0.00005 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00005 0.00008 -0.00006 -0.00004 -0.00012 -0.00006 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00015 0.00008 0.00013 0.00006 0.00002 0.00004 -0.00004 -0.00003 -0.00010 -0.00009 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00030 0.00028 0.00031 0.00029 0.00005 0.00000 0.00006 0.00002 -0.00020 -0.00024 -0.00025 -0.00016 -0.00020 -0.00021 -0.00013 -0.00009 -0.00010 -0.00017 -0.00013 -0.00014 2.60112 2.64864 2.31963 2.31538 2.32034 2.32101 2.29012 2.77553 2.77619 2.86823 2.92039 2.90712 2.06273 2.64550 2.63775 2.89106 2.07049 2.06942 2.06496 2.06308 2.06741 2.65269 2.62551 2.04318 2.06672 2.06522 2.06904 2.61404 2.61971 2.04065 2.73647 2.55617 2.04601 2.82829 2.83935 2.06118 2.07122 2.07111 2.06513 2.06080 2.06699 2.05461 2.16565 2.04957 2.06781 2.15556 2.06373 2.06389 1.92322 1.92542 1.88729 1.97180 1.86958 1.88341 2.12646 2.10057 2.05614 1.97915 1.90633 1.89038 1.91585 1.90632 1.86203 1.93197 1.92898 1.93926 1.88386 1.89150 1.88656 2.09862 2.08267 2.09861 2.10406 2.09281 2.08631 1.92814 1.95354 1.93654 1.87757 1.88181 1.88355 2.10958 2.04375 2.12986 2.07910 2.06709 2.13699 2.04030 2.11255 2.13015 2.10288 1.91167 2.26862 2.16577 2.02094 2.09647 2.09110 2.16739 2.02469 1.96914 1.91154 1.91237 1.90614 1.90638 1.85475 1.93787 1.93416 1.93044 1.90236 1.85987 1.89714 1.50092 -1.72749 -0.03743 3.10861 -2.52688 0.61516 0.63293 -2.50821 -0.00479 3.13843 3.13552 -0.00444 2.04378 -1.09189 -2.05027 1.09724 0.00569 -3.12998 -2.99821 1.14232 -0.87930 1.12247 -1.02019 -3.04181 -0.94912 -3.09178 1.16979 0.95003 3.03627 -1.15255 3.11133 -1.08562 1.00875 -1.10832 0.97792 3.07228 -0.06757 -3.12155 3.06825 0.01427 3.11682 -0.02086 -0.01908 3.12641 3.06187 -1.12945 0.97578 -1.08393 1.00794 3.11317 0.95192 3.04379 -1.13416 0.09659 -3.04548 -3.13182 0.00930 -3.13927 0.00062 -0.00157 3.13832 3.11395 -0.00755 -0.02718 3.13450 -3.12091 0.00037 0.02237 -3.13954 3.11685 -0.02838 -0.01973 3.11823 3.13379 -0.00473 -0.00402 3.14065 -0.00593 -2.13303 2.12206 3.13283 1.00573 -1.02236 -0.97532 -3.09218 1.08573 2.16924 0.05238 -2.05289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001077 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.675857e-09 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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3764 1.4016 1.2275 1.2252 1.2279 1.2282 1.2119 1.4687 1.4691 1.5178 1.5454 1.5384 1.0915 1.3999 1.3958 1.5299 1.0957 1.0951 1.0927 1.0917 1.094 1.4038 1.3894 1.0812 1.0937 1.0929 1.0949 1.3833 1.3863 1.0799 1.4481 1.3527 1.0827 1.4967 1.5025 1.0907 1.096 1.096 1.0928 1.0905 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 117.72 124.0814 117.4318 118.4779 123.5046 118.2431 118.2523 110.1956 110.3149 108.1328 112.9761 107.1185 107.9127 121.8363 120.3538 117.8092 113.3962 109.2266 108.3104 109.7693 109.2239 106.6862 110.6937 110.5233 111.1095 107.9376 108.3753 108.0927 120.2397 119.3314 120.2407 120.5538 119.9088 119.537 110.4745 111.9293 110.9557 107.5767 107.8197 107.9196 120.8716 117.0975 122.0309 119.1238 118.4359 122.4402 116.9017 121.0397 122.0483 120.4859 109.5294 129.9842 124.0885 115.7917 120.1194 119.8118 124.1806 116.0074 112.8232 109.5214 109.5724 109.2133 109.2286 106.2691 111.0319 110.8197 110.6041 108.9988 106.5623 108.6983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 86.0215 -98.9518 -2.1564 178.0982 -144.7883 35.2337 36.2539 -143.724 -0.2582 179.8361 179.6683 -0.2374 117.1206 -62.5471 -117.4513 62.881 0.3459 -179.3218 -171.7865 65.4483 -50.3828 64.3127 -58.4525 -174.2836 -54.3818 -177.147 67.022 54.4313 173.9653 -66.0363 178.2665 -62.1995 57.7989 -63.5013 56.0327 176.0311 -3.8746 -178.8559 175.8011 0.8199 178.5877 -1.1922 -1.0931 179.127 175.4291 -64.716 55.905 -62.106 57.7489 178.3699 54.5389 174.3939 -64.9852 5.5256 -174.4975 -179.4477 0.5291 -179.8683 0.0335 -0.0875 179.8143 178.4219 -0.4274 -1.5558 179.595 -178.8149 0.0218 1.2827 -179.8806 178.5654 -1.6418 -1.1482 178.6445 179.5504 -0.2709 -0.2339 179.9448 -0.328 -122.1997 121.5997 179.5075 57.6359 -58.5647 -55.8745 -177.1639 62.2137 124.298 3.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 1989.3043554179 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444207154 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.920649 0.000000 2.699240 2.166462 0.000000 6.273309 6.238087 6.905808 0.000000 6.273564 4.916854 6.053299 2.163602 0.000000 2.270838 5.052926 3.264450 6.747455 6.852402 0.000000 2.834779 1.227495 1.225249 5.968827 4.993858 3.826813 0.000000 5.598292 5.071285 5.878878 1.227873 1.228226 6.166957 4.886262 0.000000 2.896731 6.029940 5.278990 5.080839 6.080093 3.491327 5.049082 4.991349 0.000000 2.407349 4.689643 4.231835 4.125113 4.735231 3.245763 3.780846 3.754372 1.517807 0.000000 3.933580 6.788597 6.376274 5.232949 6.464913 4.974896 5.979557 5.338156 1.545394 2.512272 0.000000 3.985639 7.033650 6.109034 5.239713 6.493387 3.686934 5.985072 5.356914 1.538392 2.508327 2.571172 0.000000 1.376439 3.517251 2.865257 4.919940 4.932292 2.662739 2.498709 4.224663 2.550547 1.399949 3.588000 3.586654 0.000000 3.660350 4.910238 4.933859 2.729536 3.564350 4.313788 4.226728 2.464825 2.528497 1.395830 3.089164 3.090386 2.394050 0.000000 4.887784 8.126908 7.510977 6.605836 7.967067 5.744663 7.265049 6.817079 2.570301 3.889163 1.529887 3.136033 4.857695 4.563032 0.000000 2.399605 2.307613 2.318312 4.677234 4.094500 3.454396 1.468739 3.705486 3.835917 2.431018 4.739801 4.752044 1.403754 2.758264 6.118807 0.000000 4.129359 4.117854 4.616248 2.317998 2.318403 4.822499 3.694545 1.469091 3.809451 2.418753 4.365896 4.384289 2.755640 1.389364 5.876779 2.360216 0.000000 3.677260 2.758697 3.466069 3.555109 2.714066 4.504674 2.433434 2.453480 4.360225 2.842742 5.083548 5.111907 2.437993 2.432792 6.576666 1.383295 1.386289 0.000000 1.401635 4.713639 2.935216 7.063608 7.108332 1.211872 3.523209 6.429834 3.389935 3.204029 4.684076 4.027043 2.377806 4.462850 5.407674 3.299497 4.990015 4.555023 0.000000 2.327765 5.480809 3.608663 8.431719 8.443699 2.412640 4.401010 7.789842 4.383915 4.452816 5.476323 5.072828 3.612720 5.781264 5.917093 4.479599 6.330960 5.815445 1.448072 0.000000 3.621197 6.568901 4.534885 9.509770 9.549077 2.991144 5.488415 8.897311 5.366718 5.577160 6.515830 5.777601 4.822148 6.886569 6.774299 5.651715 7.463008 6.960411 2.474326 1.352668 0.000000 4.774200 7.546612 5.589089 10.871405 10.879856 4.478119 6.575622 10.245186 6.555240 6.860379 7.530405 7.049296 6.078902 8.208693 7.606398 6.883330 8.791031 8.235476 3.833753 2.466310 1.496666 0.000000 4.382673 7.176835 5.051164 9.624956 9.723317 2.901607 6.035627 9.068275 5.726343 5.942980 7.049246 5.752958 5.327652 7.137705 7.314254 6.109416 7.714101 7.295770 3.008716 2.524063 1.502517 2.543556 0.000000 2.385476 6.024339 4.989212 6.066953 6.861189 3.050330 4.974886 5.849614 1.091548 2.127546 2.138406 2.142680 2.600438 3.404998 2.734095 4.000626 4.545998 4.821977 2.701474 3.456135 4.416242 5.525926 4.915725 0.000000 4.688525 7.100737 6.913271 4.492826 5.979722 5.608374 6.375978 4.807551 2.168841 2.789367 1.095654 2.797608 4.056016 2.840086 2.162158 5.017760 4.098644 5.063291 5.471700 6.406769 7.451515 8.537627 7.880131 3.045658 0.000000 3.708789 6.283010 6.073644 5.401794 6.373686 5.214891 5.595882 5.350657 2.156575 2.654418 1.095089 3.495288 3.430370 3.265950 2.154771 4.465570 4.328970 4.863394 4.710324 5.401325 6.562902 7.484581 7.293715 2.491919 1.757468 0.000000 3.841259 6.788623 5.652532 5.489483 6.507244 2.954781 5.673065 5.465598 2.179167 2.718097 3.516593 1.092728 3.493300 3.347808 4.128836 4.562076 4.445185 4.996617 3.577442 4.701830 5.272672 6.638401 5.030579 2.506997 3.789734 4.315955 0.000000 4.617912 7.962525 6.912168 6.198933 7.553937 4.255900 6.885768 6.397336 2.176275 3.458203 2.843462 1.091737 4.462704 4.120018 2.830692 5.717686 5.446865 6.163452 4.520854 5.332387 5.883697 7.031922 5.837406 2.455796 3.178640 3.846245 1.766569 0.000000 4.754232 7.366106 6.690314 4.529316 6.041499 4.511481 6.409029 4.859898 2.185369 2.817103 2.819191 1.094025 4.082644 2.876789 3.497952 5.059364 4.151944 5.124218 4.932881 6.074887 6.817970 8.118895 6.740970 3.062650 2.601506 3.784988 1.773320 1.769358 0.000000 4.548795 5.964317 5.997125 2.407693 3.879012 5.050545 5.307331 2.659554 2.727605 2.149966 2.968544 2.956277 3.380894 1.081202 4.327804 3.839128 2.140197 3.400360 5.270708 6.561937 7.611561 8.929957 7.791038 3.771493 2.375945 3.371307 3.423367 3.895014 2.395008 0.000000 5.697533 8.714485 8.287737 6.980408 8.396827 6.761091 7.953227 7.265229 3.512793 4.670502 2.169603 4.141433 5.632774 5.191204 1.093663 6.809886 6.440244 7.181846 6.348804 6.797587 7.694149 8.432643 8.324531 3.719700 2.517266 2.460949 5.170345 3.850720 4.345664 4.875935 0.000000 5.482798 8.796428 8.068385 6.756949 8.292941 5.942902 7.870405 7.096234 2.884839 4.302207 2.187179 2.873468 5.390402 4.869283 1.092869 6.666097 6.244374 7.057363 5.802457 6.370444 7.087477 7.973281 7.423876 3.151280 2.510980 3.076868 3.879914 2.292207 3.124565 4.473188 1.764182 0.000000 4.590435 8.100954 7.284711 7.384367 8.562705 5.463959 7.191052 7.456579 2.803231 4.159261 2.176578 3.475925 4.870182 5.094802 1.094889 6.204606 6.366183 6.873501 4.985924 5.251319 6.031515 6.726298 6.675723 2.517841 3.077293 2.535395 4.300828 3.066249 4.107635 5.051065 1.768550 1.769032 0.000000 4.546416 2.521287 3.739134 3.904510 2.430198 5.312332 2.636995 2.685376 5.440049 3.922595 6.123568 6.157593 3.417834 3.416704 7.627021 2.149436 2.162548 1.079862 5.379811 6.582789 7.696128 8.938081 8.014753 5.881358 6.055289 5.847153 5.990887 7.219619 6.121722 4.295936 8.192673 8.120232 7.927476 0.000000 2.412890 5.395917 3.779365 8.673261 8.637101 3.301665 4.452793 8.006405 4.618817 4.678819 5.463942 5.561877 3.788593 6.016250 5.872450 4.614682 6.538228 5.974139 2.152553 1.082701 2.114656 2.664762 3.501191 3.662651 6.445879 5.192291 5.370361 5.807583 6.542912 6.816188 6.629330 6.482628 5.145089 6.717385 0.000000 4.696570 7.368105 5.591496 10.933836 10.902393 4.917640 6.492158 10.283443 6.606362 6.889581 7.414566 7.311659 6.062483 8.253360 7.481649 6.847895 8.815216 8.222283 4.045689 2.597696 2.167052 1.090726 3.492605 5.554018 8.456836 7.223944 7.033576 7.313728 8.373390 8.998635 8.208896 7.979263 6.562478 8.912383 2.328816 0.000000 5.464128 7.800807 5.796723 11.521023 11.376927 4.991174 6.889511 10.826842 7.443433 7.616212 8.495277 7.892699 6.727038 8.920743 8.647449 7.375037 9.389084 8.723884 4.465450 3.188270 2.130175 1.096047 2.785039 6.452827 9.475856 8.437928 7.382245 7.931415 8.941872 9.693549 9.490873 9.001088 7.793238 9.335800 3.438641 1.782649 0.000000 5.451751 8.509610 6.544101 11.391256 11.572328 5.004223 7.491643 10.858012 6.825205 7.340845 7.743830 7.175242 6.728096 8.704835 7.616051 7.660201 9.414319 8.983019 4.467162 3.185402 2.130772 1.095981 2.792690 5.776756 8.763958 7.797746 6.798585 6.993160 8.263780 9.330039 8.435962 7.883154 6.683331 9.749842 3.431325 1.782764 1.753724 0.000000 4.319164 7.416294 5.380059 9.095457 9.409895 2.619318 6.217496 8.658698 5.097797 5.480099 6.441044 4.907758 5.110427 6.637345 6.640651 6.032542 7.348607 7.121577 2.964818 2.838861 2.151836 3.302056 1.092823 4.360544 7.220670 6.829868 4.166177 4.913309 5.884836 7.173995 7.687199 6.625912 6.072087 7.923970 3.857454 4.175087 3.748889 3.338488 0.000000 5.426617 8.158124 6.009738 10.685537 10.796431 3.980976 7.047174 10.144984 6.702589 7.005990 7.980957 6.653923 6.411227 8.206058 8.114925 7.186070 8.799587 8.377210 4.074047 3.404776 2.147457 2.567883 1.090526 5.859719 8.834187 8.244557 5.935236 6.624374 7.648961 8.829069 9.110986 8.175518 7.411706 9.076915 4.261565 3.645693 2.559222 2.535000 1.777486 0.000000 4.400233 6.660804 4.512668 9.352669 9.264428 2.700066 5.552859 8.715179 5.970095 5.926507 7.387615 5.983616 5.190468 7.007392 7.848244 5.751412 7.409454 6.882638 3.035662 2.870685 2.147246 3.256482 1.093805 5.282747 8.137337 7.608498 5.148345 6.239789 6.885503 7.728895 8.874718 7.971607 7.311181 7.498713 3.877437 4.135031 3.254505 3.717718 1.752755 1.774953 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.2731,-.7877;-.8927,-3.6224,-1.2784;.8976,-2.918,-.2824;-4.8993,.6623,.8437;-4.9234,-1.4812,.5504;1.7654,-.2451,1.3787;-.2551,-2.7681,-.6698;-4.3456,-.3975,.5644;-.1685,2.2495,-.1133;-.8885,.9135,-.0873;-.7815,3.1648,-1.1971;-.1763,2.8877,1.2864;-.2302,-.286,-.3836;-2.246,.8499,.2309;.0124,4.4527,-1.4246;-.9344,-1.5002,-.3729;-2.916,-.3673,.2274;-2.2861,-1.5619,-.0852;2.0731,-.2733,.2069;3.3824,-.3042,-.4109;4.5464,-.284,.2779;5.8481,-.3296,-.4593;4.6396,-.2209,1.7762;.8707,2.0699,-.3946;-1.8133,3.4094,-.9214;-.8316,2.6017,-2.1349;.2362,2.1985,2.0274;.4305,3.7952,1.2967;-1.1923,3.1549,1.592;-2.7845,1.754,.4791;-.4151,5.0242,-2.2533;.0069,5.0969,-.5418;1.0554,4.2309,-1.6734;-2.8135,-2.5043,-.0878;3.3919,-.3494,-1.4926;5.72,-.3832,-1.5412;6.43,-1.1949,-.1218;6.4427,.5565,-.2097;4.0994,.6451,2.1666;5.6801,-.1649,2.0977;4.18,-1.1047,2.228; 0.3415030 0.1711288 0.1282356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.04D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.53D-07 NBFU= 611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46996929669 -1143.46996929674 -0.000000000043 -1143.46996930 2 1.138996827349e+03 -6.648810414378e+03 2.377062906475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 3.55D+02 8.26D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 9.55D+01 2.65D+00. 123 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 5.88D-01 6.91D-02. 123 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 3.29D-03 4.17D-03. 123 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 1.23D-05 3.23D-04. 106 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 2.55D-08 1.34D-05. 51 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 4.31D-11 4.91D-07. 3 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 6.17D-14 2.21D-08. 1 vectors produced by pass 8 Test12= 4.47D-14 1.00D-09 XBig12= 9.67D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 776 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.613 -0.855 333.917 -9.627 21.904 242.340 428.684 2.121 356.558 -6.184 27.982 256.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74523.300S Tue Oct 8 16:04:34 2024 -19.19316 -19.18812 -19.18715 -19.18368 -19.18347 -19.13220 -14.58223 -14.57850 -10.32430 -10.28575 -10.26533 -10.25930 -10.22801 -10.21863 -10.21804 -10.21696 -10.18512 -10.17865 -10.16657 -10.16455 -10.16421 -10.15578 -10.15154 -1.26446 -1.26003 -1.13375 -1.08939 -1.08487 -1.04999 -0.92486 -0.85528 -0.84387 -0.83306 -0.78707 -0.75726 -0.74103 -0.72224 -0.71096 -0.70042 -0.66576 -0.64391 -0.62637 -0.60782 -0.59479 -0.57096 -0.56551 -0.56253 -0.55602 -0.55290 -0.54903 -0.54236 -0.52249 -0.51757 -0.49998 -0.47556 -0.46470 -0.45962 -0.45722 -0.45354 -0.43646 -0.43162 -0.42694 -0.41489 -0.40702 -0.39242 -0.38952 -0.38714 -0.38184 -0.37908 -0.36325 -0.36168 -0.35732 -0.35413 -0.34568 -0.34497 -0.34194 -0.33604 -0.32955 -0.32844 -0.32593 -0.32351 -0.30788 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2.55037 2.56590 2.58651 2.59089 2.59292 2.60974 2.61308 2.61635 2.62051 2.62869 2.65074 2.65687 2.66407 2.68106 2.69612 2.69862 2.71105 2.71660 2.71977 2.73354 2.74279 2.75480 2.76158 2.76807 2.77875 2.79744 2.80464 2.81203 2.82022 2.83122 2.83541 2.84525 2.85009 2.85685 2.86880 2.87461 2.88123 2.89474 2.89787 2.90268 2.91523 2.92799 2.94147 2.94763 2.96681 2.99295 2.99410 3.00775 3.01784 3.02973 3.05200 3.07226 3.09108 3.09965 3.11231 3.12058 3.15123 3.17520 3.19601 3.21344 3.22131 3.25043 3.26302 3.26551 3.28287 3.31510 3.32188 3.33361 3.34499 3.34725 3.36232 3.38872 3.39946 3.47050 3.47815 3.53674 3.55022 3.59465 3.60508 3.62297 3.66680 3.67102 3.68312 3.71086 3.75355 3.77346 3.78684 3.79868 3.80093 3.80378 3.80712 3.81275 3.82929 3.84785 3.85231 3.86781 3.87115 3.87937 3.94639 4.05665 4.06620 4.11015 4.13749 4.20465 4.22703 4.30126 4.34072 4.38616 4.45090 4.50949 4.52984 4.69772 4.73684 4.83422 4.97217 4.99648 5.02787 5.05023 5.07641 5.10061 5.11315 5.15618 5.18026 5.22138 5.28736 5.43262 5.66253 5.73386 5.75286 5.93397 6.22704 6.24057 23.52983 23.70408 23.85163 23.88520 23.90418 23.91312 23.91921 23.95104 23.98638 23.99022 24.00131 24.02350 24.06587 24.14767 24.18888 35.36886 35.40064 49.86860 49.87715 49.95593 49.97876 49.98125 50.02099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.084218 -0.056898 -0.037397 -0.080350 -0.059341 -0.241569 -0.129083 -0.142760 0.717558 0.860840 -0.368964 -0.747131 -0.428820 -0.453040 -0.589572 0.085078 0.015447 0.073506 -1.160254 0.543056 0.602695 -0.706858 -0.876821 0.169220 0.158510 0.157989 0.157150 0.159898 0.171061 0.208078 0.154519 0.146318 0.147196 0.212320 0.173309 0.165636 0.184070 0.183880 0.184722 0.173784 0.188802 -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 O O O O O O N N C C C C C C C C C C C C C C C 0.084218 -0.056898 -0.037397 -0.080350 -0.059341 -0.241569 -0.129083 -0.142760 0.886779 0.860840 -0.052465 -0.259022 -0.428820 -0.244962 -0.141538 0.085078 0.015447 0.285826 -1.160254 0.716365 0.602695 -0.173273 -0.329513 -0.00000 3.04075177e+00 2.53973156e+00 -5.82806576e-01 4.25612930e+02 -8.55315599e-01 3.33917081e+02 -9.62738691e+00 2.19039878e+01 2.42340334e+02 -13.6170 -5.5786 -0.0010 -0.0007 -0.0005 8.8738 23.4192 26.1674 28.4786 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 23.0763 26.1462 28.2545 33.1252 39.4831 56.1653 63.8716 75.7754 83.9182 115.5373 117.0704 139.7528 155.9326 158.3041 166.1335 201.6801 224.7907 233.3252 246.2936 253.3505 272.9004 297.8580 312.1525 319.7304 354.4656 358.7884 385.4042 390.2488 441.4612 454.3709 492.3282 504.1747 518.3480 539.8903 567.7528 610.6495 667.0965 706.7373 718.3474 733.0512 747.1158 769.1907 781.6789 806.5178 813.5978 822.1537 849.3465 852.7966 864.6306 926.8580 932.6881 946.1694 956.3139 966.1848 972.0671 986.6417 999.4603 1003.5351 1039.9732 1074.8768 1092.3873 1097.2178 1112.5773 1134.4199 1138.4069 1178.4139 1206.3817 1219.8822 1242.5756 1281.0298 1301.2887 1322.5511 1341.9661 1350.7203 1368.7265 1372.2921 1374.2979 1391.1510 1400.5172 1402.1058 1407.5261 1413.0245 1444.1396 1453.6681 1461.5981 1463.2911 1470.9543 1471.9046 1477.7820 1480.2582 1487.0404 1492.0242 1497.5593 1511.9945 1529.5145 1624.6442 1639.8726 1644.6481 1725.7040 3016.7757 3018.3996 3021.3683 3030.0557 3036.5334 3049.7616 3065.5503 3074.5685 3082.3592 3091.5062 3092.1107 3098.0920 3108.0470 3115.9097 3121.7589 3192.5847 3225.0716 3241.9383 4.3268 14.1332 5.9277 2.6605 3.1408 4.8192 3.8628 3.4249 2.5234 4.1958 1.8084 4.5234 4.3630 7.3446 2.3376 4.6619 1.2869 1.1317 3.3505 4.4173 1.3652 4.5284 3.3954 4.3929 10.7888 5.4857 4.4180 5.0452 4.7058 2.7084 2.2925 4.3677 5.0415 6.7639 5.0581 4.2642 5.5552 5.3135 8.0082 3.1193 7.6313 7.0319 2.0123 2.8701 4.3296 5.5916 1.6629 2.3282 4.5144 1.7043 2.6655 7.3299 1.5997 1.2449 5.6748 1.5347 1.4570 1.4285 2.7058 1.8427 1.7778 1.8223 2.3768 2.2384 2.1408 2.1116 3.0383 3.2821 2.6788 1.8242 1.3378 2.3072 12.7482 1.3068 6.6248 1.8504 1.3188 1.1981 1.4920 1.5041 1.3792 1.2781 3.5009 1.0464 1.1107 1.0627 1.0613 1.1107 2.2171 1.1668 1.1121 1.1016 1.0569 9.7749 6.6827 6.8950 7.6348 6.8341 10.4596 1.0374 1.0562 1.0396 1.0368 1.0370 1.1001 1.0986 1.0884 1.1008 1.0989 1.1021 1.1004 1.1012 1.1030 1.1035 1.0912 1.0918 1.0935 0.0014 0.0057 0.0028 0.0017 0.0029 0.0090 0.0093 0.0116 0.0105 0.0330 0.0146 0.0521 0.0625 0.1084 0.0380 0.1117 0.0383 0.0363 0.1197 0.1671 0.0599 0.2367 0.1949 0.2646 0.7987 0.4161 0.3866 0.4527 0.5403 0.3295 0.3274 0.6541 0.7981 1.1616 0.9606 0.9369 1.4566 1.5637 2.4348 0.9876 2.5097 2.4513 0.7244 1.1000 1.6886 2.2269 0.7068 0.9976 1.9884 0.8626 1.3662 3.8662 0.8620 0.6847 3.1593 0.8802 0.8575 0.8476 1.7242 1.2543 1.2499 1.2925 1.7334 1.6972 1.6346 1.7277 2.6053 2.8776 2.4369 1.7637 1.3347 2.3777 13.5264 1.4047 7.3124 2.0530 1.4676 1.3661 1.7242 1.7421 1.6099 1.5035 4.3018 1.3028 1.3980 1.3407 1.3529 1.4177 2.8527 1.5064 1.4488 1.4448 1.3965 13.1663 9.2111 10.7227 12.0967 10.8912 18.3527 5.5624 5.6695 5.5913 5.6083 5.6334 6.0287 6.0831 6.0621 6.1620 6.1881 6.2083 6.2226 6.2673 6.3095 6.3361 6.5531 6.6904 6.7713 1.2602 0.0657 0.9588 1.1838 0.1060 2.5067 0.0952 1.6527 0.3291 3.1905 3.6367 6.0295 7.3949 4.7791 0.1321 4.1262 2.0747 0.2115 2.1784 8.0575 0.3682 1.3433 2.4568 1.6708 0.3474 0.9168 0.6113 9.6253 0.4530 1.0704 16.9051 8.2443 9.8524 9.7780 1.4223 4.3596 3.9267 10.4465 39.1082 9.7357 34.9101 12.6527 10.0547 38.4656 93.0687 22.0667 51.0568 33.2426 8.0611 28.9311 9.8466 44.5646 17.4974 4.0125 423.2828 3.7312 105.3229 2.2822 6.4827 295.6077 14.7179 50.2577 836.0994 19.8296 523.0295 24.1951 63.0712 209.7739 56.8550 10.3987 6.9834 93.3354 982.1180 1.8254 363.8451 94.1651 26.6168 6.9370 17.6070 61.8657 4.4954 10.0566 134.0919 5.0305 83.8190 38.3221 0.6999 13.2844 128.5801 64.5305 17.4004 13.5050 10.9557 532.8622 894.3675 144.2844 250.1341 436.2581 536.3392 7.9915 62.6293 31.0324 31.4309 6.4731 17.5006 11.4198 7.3631 71.2487 8.6247 85.3036 68.9962 49.7414 26.5082 39.8997 2.3649 13.0939 41.1307 -0.01 -0.09 0.01 -0.08 -0.04 -0.01 -0.08 -0.09 0.03 0.01 0.05 -0.01 -0.06 0.06 -0.07 0.01 -0.04 0.00 -0.07 -0.06 0.01 -0.02 0.04 -0.03 0.06 -0.07 0.05 0.02 -0.05 0.03 0.11 -0.05 0.04 0.05 -0.07 0.05 -0.01 -0.06 0.02 0.02 -0.02 0.02 0.15 -0.07 0.06 -0.04 -0.04 0.00 -0.02 0.00 -0.01 -0.05 -0.01 -0.01 -0.00 -0.04 -0.00 -0.01 0.01 -0.02 0.00 0.15 -0.03 -0.00 0.22 -0.05 0.02 0.25 -0.04 0.06 -0.09 0.07 0.11 -0.02 0.02 0.11 -0.05 0.04 0.01 -0.08 0.06 0.07 -0.09 0.06 0.05 -0.04 0.03 0.04 -0.00 0.02 0.18 -0.06 0.05 0.15 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0.000000556 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction binapacryl CONF33 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 1989.3043554179 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444207154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.920649 0.000000 2.699240 2.166462 0.000000 6.273309 6.238087 6.905808 0.000000 6.273564 4.916854 6.053299 2.163602 0.000000 2.270838 5.052926 3.264450 6.747455 6.852402 0.000000 2.834779 1.227495 1.225249 5.968827 4.993858 3.826813 0.000000 5.598292 5.071285 5.878878 1.227873 1.228226 6.166957 4.886262 0.000000 2.896731 6.029940 5.278990 5.080839 6.080093 3.491327 5.049082 4.991349 0.000000 2.407349 4.689643 4.231835 4.125113 4.735231 3.245763 3.780846 3.754372 1.517807 0.000000 3.933580 6.788597 6.376274 5.232949 6.464913 4.974896 5.979557 5.338156 1.545394 2.512272 0.000000 3.985639 7.033650 6.109034 5.239713 6.493387 3.686934 5.985072 5.356914 1.538392 2.508327 2.571172 0.000000 1.376439 3.517251 2.865257 4.919940 4.932292 2.662739 2.498709 4.224663 2.550547 1.399949 3.588000 3.586654 0.000000 3.660350 4.910238 4.933859 2.729536 3.564350 4.313788 4.226728 2.464825 2.528497 1.395830 3.089164 3.090386 2.394050 0.000000 4.887784 8.126908 7.510977 6.605836 7.967067 5.744663 7.265049 6.817079 2.570301 3.889163 1.529887 3.136033 4.857695 4.563032 0.000000 2.399605 2.307613 2.318312 4.677234 4.094500 3.454396 1.468739 3.705486 3.835917 2.431018 4.739801 4.752044 1.403754 2.758264 6.118807 0.000000 4.129359 4.117854 4.616248 2.317998 2.318403 4.822499 3.694545 1.469091 3.809451 2.418753 4.365896 4.384289 2.755640 1.389364 5.876779 2.360216 0.000000 3.677260 2.758697 3.466069 3.555109 2.714066 4.504674 2.433434 2.453480 4.360225 2.842742 5.083548 5.111907 2.437993 2.432792 6.576666 1.383295 1.386289 0.000000 1.401635 4.713639 2.935216 7.063608 7.108332 1.211872 3.523209 6.429834 3.389935 3.204029 4.684076 4.027043 2.377806 4.462850 5.407674 3.299497 4.990015 4.555023 0.000000 2.327765 5.480809 3.608663 8.431719 8.443699 2.412640 4.401010 7.789842 4.383915 4.452816 5.476323 5.072828 3.612720 5.781264 5.917093 4.479599 6.330960 5.815445 1.448072 0.000000 3.621197 6.568901 4.534885 9.509770 9.549077 2.991144 5.488415 8.897311 5.366718 5.577160 6.515830 5.777601 4.822148 6.886569 6.774299 5.651715 7.463008 6.960411 2.474326 1.352668 0.000000 4.774200 7.546612 5.589089 10.871405 10.879856 4.478119 6.575622 10.245186 6.555240 6.860379 7.530405 7.049296 6.078902 8.208693 7.606398 6.883330 8.791031 8.235476 3.833753 2.466310 1.496666 0.000000 4.382673 7.176835 5.051164 9.624956 9.723317 2.901607 6.035627 9.068275 5.726343 5.942980 7.049246 5.752958 5.327652 7.137705 7.314254 6.109416 7.714101 7.295770 3.008716 2.524063 1.502517 2.543556 0.000000 2.385476 6.024339 4.989212 6.066953 6.861189 3.050330 4.974886 5.849614 1.091548 2.127546 2.138406 2.142680 2.600438 3.404998 2.734095 4.000626 4.545998 4.821977 2.701474 3.456135 4.416242 5.525926 4.915725 0.000000 4.688525 7.100737 6.913271 4.492826 5.979722 5.608374 6.375978 4.807551 2.168841 2.789367 1.095654 2.797608 4.056016 2.840086 2.162158 5.017760 4.098644 5.063291 5.471700 6.406769 7.451515 8.537627 7.880131 3.045658 0.000000 3.708789 6.283010 6.073644 5.401794 6.373686 5.214891 5.595882 5.350657 2.156575 2.654418 1.095089 3.495288 3.430370 3.265950 2.154771 4.465570 4.328970 4.863394 4.710324 5.401325 6.562902 7.484581 7.293715 2.491919 1.757468 0.000000 3.841259 6.788623 5.652532 5.489483 6.507244 2.954781 5.673065 5.465598 2.179167 2.718097 3.516593 1.092728 3.493300 3.347808 4.128836 4.562076 4.445185 4.996617 3.577442 4.701830 5.272672 6.638401 5.030579 2.506997 3.789734 4.315955 0.000000 4.617912 7.962525 6.912168 6.198933 7.553937 4.255900 6.885768 6.397336 2.176275 3.458203 2.843462 1.091737 4.462704 4.120018 2.830692 5.717686 5.446865 6.163452 4.520854 5.332387 5.883697 7.031922 5.837406 2.455796 3.178640 3.846245 1.766569 0.000000 4.754232 7.366106 6.690314 4.529316 6.041499 4.511481 6.409029 4.859898 2.185369 2.817103 2.819191 1.094025 4.082644 2.876789 3.497952 5.059364 4.151944 5.124218 4.932881 6.074887 6.817970 8.118895 6.740970 3.062650 2.601506 3.784988 1.773320 1.769358 0.000000 4.548795 5.964317 5.997125 2.407693 3.879012 5.050545 5.307331 2.659554 2.727605 2.149966 2.968544 2.956277 3.380894 1.081202 4.327804 3.839128 2.140197 3.400360 5.270708 6.561937 7.611561 8.929957 7.791038 3.771493 2.375945 3.371307 3.423367 3.895014 2.395008 0.000000 5.697533 8.714485 8.287737 6.980408 8.396827 6.761091 7.953227 7.265229 3.512793 4.670502 2.169603 4.141433 5.632774 5.191204 1.093663 6.809886 6.440244 7.181846 6.348804 6.797587 7.694149 8.432643 8.324531 3.719700 2.517266 2.460949 5.170345 3.850720 4.345664 4.875935 0.000000 5.482798 8.796428 8.068385 6.756949 8.292941 5.942902 7.870405 7.096234 2.884839 4.302207 2.187179 2.873468 5.390402 4.869283 1.092869 6.666097 6.244374 7.057363 5.802457 6.370444 7.087477 7.973281 7.423876 3.151280 2.510980 3.076868 3.879914 2.292207 3.124565 4.473188 1.764182 0.000000 4.590435 8.100954 7.284711 7.384367 8.562705 5.463959 7.191052 7.456579 2.803231 4.159261 2.176578 3.475925 4.870182 5.094802 1.094889 6.204606 6.366183 6.873501 4.985924 5.251319 6.031515 6.726298 6.675723 2.517841 3.077293 2.535395 4.300828 3.066249 4.107635 5.051065 1.768550 1.769032 0.000000 4.546416 2.521287 3.739134 3.904510 2.430198 5.312332 2.636995 2.685376 5.440049 3.922595 6.123568 6.157593 3.417834 3.416704 7.627021 2.149436 2.162548 1.079862 5.379811 6.582789 7.696128 8.938081 8.014753 5.881358 6.055289 5.847153 5.990887 7.219619 6.121722 4.295936 8.192673 8.120232 7.927476 0.000000 2.412890 5.395917 3.779365 8.673261 8.637101 3.301665 4.452793 8.006405 4.618817 4.678819 5.463942 5.561877 3.788593 6.016250 5.872450 4.614682 6.538228 5.974139 2.152553 1.082701 2.114656 2.664762 3.501191 3.662651 6.445879 5.192291 5.370361 5.807583 6.542912 6.816188 6.629330 6.482628 5.145089 6.717385 0.000000 4.696570 7.368105 5.591496 10.933836 10.902393 4.917640 6.492158 10.283443 6.606362 6.889581 7.414566 7.311659 6.062483 8.253360 7.481649 6.847895 8.815216 8.222283 4.045689 2.597696 2.167052 1.090726 3.492605 5.554018 8.456836 7.223944 7.033576 7.313728 8.373390 8.998635 8.208896 7.979263 6.562478 8.912383 2.328816 0.000000 5.464128 7.800807 5.796723 11.521023 11.376927 4.991174 6.889511 10.826842 7.443433 7.616212 8.495277 7.892699 6.727038 8.920743 8.647449 7.375037 9.389084 8.723884 4.465450 3.188270 2.130175 1.096047 2.785039 6.452827 9.475856 8.437928 7.382245 7.931415 8.941872 9.693549 9.490873 9.001088 7.793238 9.335800 3.438641 1.782649 0.000000 5.451751 8.509610 6.544101 11.391256 11.572328 5.004223 7.491643 10.858012 6.825205 7.340845 7.743830 7.175242 6.728096 8.704835 7.616051 7.660201 9.414319 8.983019 4.467162 3.185402 2.130772 1.095981 2.792690 5.776756 8.763958 7.797746 6.798585 6.993160 8.263780 9.330039 8.435962 7.883154 6.683331 9.749842 3.431325 1.782764 1.753724 0.000000 4.319164 7.416294 5.380059 9.095457 9.409895 2.619318 6.217496 8.658698 5.097797 5.480099 6.441044 4.907758 5.110427 6.637345 6.640651 6.032542 7.348607 7.121577 2.964818 2.838861 2.151836 3.302056 1.092823 4.360544 7.220670 6.829868 4.166177 4.913309 5.884836 7.173995 7.687199 6.625912 6.072087 7.923970 3.857454 4.175087 3.748889 3.338488 0.000000 5.426617 8.158124 6.009738 10.685537 10.796431 3.980976 7.047174 10.144984 6.702589 7.005990 7.980957 6.653923 6.411227 8.206058 8.114925 7.186070 8.799587 8.377210 4.074047 3.404776 2.147457 2.567883 1.090526 5.859719 8.834187 8.244557 5.935236 6.624374 7.648961 8.829069 9.110986 8.175518 7.411706 9.076915 4.261565 3.645693 2.559222 2.535000 1.777486 0.000000 4.400233 6.660804 4.512668 9.352669 9.264428 2.700066 5.552859 8.715179 5.970095 5.926507 7.387615 5.983616 5.190468 7.007392 7.848244 5.751412 7.409454 6.882638 3.035662 2.870685 2.147246 3.256482 1.093805 5.282747 8.137337 7.608498 5.148345 6.239789 6.885503 7.728895 8.874718 7.971607 7.311181 7.498713 3.877437 4.135031 3.254505 3.717718 1.752755 1.774953 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.2731,-.7877;-.8927,-3.6224,-1.2784;.8976,-2.918,-.2824;-4.8993,.6623,.8437;-4.9234,-1.4812,.5504;1.7654,-.2451,1.3787;-.2551,-2.7681,-.6698;-4.3456,-.3975,.5644;-.1685,2.2495,-.1133;-.8885,.9135,-.0873;-.7815,3.1648,-1.1971;-.1763,2.8877,1.2864;-.2302,-.286,-.3836;-2.246,.8499,.2309;.0124,4.4527,-1.4246;-.9344,-1.5002,-.3729;-2.916,-.3673,.2274;-2.2861,-1.5619,-.0852;2.0731,-.2733,.2069;3.3824,-.3042,-.4109;4.5464,-.284,.2779;5.8481,-.3296,-.4593;4.6396,-.2209,1.7762;.8707,2.0699,-.3946;-1.8133,3.4094,-.9214;-.8316,2.6017,-2.1349;.2362,2.1985,2.0274;.4305,3.7952,1.2967;-1.1923,3.1549,1.592;-2.7845,1.754,.4791;-.4151,5.0242,-2.2533;.0069,5.0969,-.5418;1.0554,4.2309,-1.6734;-2.8135,-2.5043,-.0878;3.3919,-.3494,-1.4926;5.72,-.3832,-1.5412;6.43,-1.1949,-.1218;6.4427,.5565,-.2097;4.0994,.6451,2.1666;5.6801,-.1649,2.0977;4.18,-1.1047,2.228; 0.3415030 0.1711288 0.1282356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.04D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.53D-07 NBFU= 611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46996929673 -1143.46996930 1 1.138996827918e+03 -6.648810415644e+03 2.377062907171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT795.100S Tue Oct 8 16:08:12 2024 -19.19316 -19.18812 -19.18715 -19.18368 -19.18348 -19.13220 -14.58223 -14.57850 -10.32430 -10.28575 -10.26533 -10.25930 -10.22801 -10.21863 -10.21804 -10.21696 -10.18512 -10.17865 -10.16657 -10.16455 -10.16421 -10.15578 -10.15154 -1.26446 -1.26003 -1.13375 -1.08939 -1.08487 -1.04999 -0.92486 -0.85528 -0.84387 -0.83306 -0.78707 -0.75726 -0.74103 -0.72224 -0.71096 -0.70042 -0.66576 -0.64391 -0.62637 -0.60782 -0.59479 -0.57096 -0.56551 -0.56253 -0.55602 -0.55290 -0.54903 -0.54236 -0.52249 -0.51757 -0.49998 -0.47556 -0.46470 -0.45962 -0.45722 -0.45354 -0.43646 -0.43162 -0.42694 -0.41489 -0.40702 -0.39242 -0.38952 -0.38714 -0.38184 -0.37908 -0.36325 -0.36168 -0.35732 -0.35413 -0.34568 -0.34497 -0.34194 -0.33604 -0.32955 -0.32844 -0.32593 -0.32351 -0.30788 -0.29494 -0.28188 -0.27116 -0.12182 -0.11653 -0.06155 -0.03885 -0.01985 0.00357 0.01320 0.01830 0.02450 0.03038 0.03446 0.03548 0.04087 0.04710 0.05036 0.05505 0.05639 0.05960 0.06426 0.06732 0.07173 0.07253 0.07839 0.08040 0.08299 0.09073 0.09268 0.09473 0.09886 0.10450 0.10678 0.10900 0.11122 0.11396 0.11845 0.12132 0.12276 0.12645 0.13031 0.13585 0.13750 0.14159 0.14229 0.14501 0.15256 0.15375 0.15615 0.16257 0.16616 0.16953 0.17166 0.17348 0.17932 0.18367 0.18568 0.18655 0.19084 0.19356 0.19560 0.19926 0.20198 0.20710 0.20786 0.20895 0.21192 0.21454 0.21606 0.21960 0.22162 0.22257 0.23014 0.23202 0.23410 0.23626 0.24111 0.24189 0.24276 0.24592 0.24701 0.25272 0.25581 0.25825 0.25948 0.26485 0.26749 0.26992 0.27319 0.27690 0.27834 0.27900 0.28634 0.28818 0.29258 0.29775 0.29890 0.30060 0.30445 0.30632 0.31182 0.31634 0.31907 0.32031 0.32122 0.33031 0.33113 0.33632 0.34149 0.34814 0.34881 0.35562 0.35866 0.36245 0.36572 0.37025 0.37509 0.37929 0.38566 0.39184 0.39981 0.40102 0.40687 0.41021 0.41369 0.42530 0.43189 0.43238 0.43944 0.44253 0.44458 0.45444 0.45765 0.45885 0.46471 0.47460 0.47826 0.48776 0.48885 0.49192 0.50419 0.51417 0.51708 0.52240 0.53192 0.53942 0.54480 0.56167 0.56689 0.57003 0.58190 0.58910 0.59310 0.59836 0.60281 0.60773 0.61485 0.61885 0.62948 0.63424 0.63560 0.64087 0.64478 0.65059 0.65583 0.65950 0.66283 0.66729 0.67335 0.67414 0.68091 0.68863 0.69176 0.69784 0.70378 0.70533 0.71176 0.71968 0.72168 0.72765 0.73207 0.73548 0.73792 0.74119 0.75151 0.75516 0.76792 0.77682 0.78240 0.79757 0.80123 0.80232 0.81886 0.81992 0.83401 0.83873 0.84281 0.86265 0.87210 0.87754 0.88918 0.89392 0.91487 0.91971 0.92796 0.93521 0.94335 0.94720 0.95582 0.96590 0.96985 0.98118 0.98307 0.99610 1.00696 1.01013 1.02032 1.02826 1.04227 1.04564 1.04650 1.05265 1.06154 1.06691 1.07198 1.08333 1.09759 1.11359 1.12062 1.12849 1.14377 1.15074 1.15749 1.16460 1.17236 1.18103 1.19017 1.20047 1.20969 1.21723 1.22642 1.23359 1.24154 1.25176 1.25718 1.26389 1.27476 1.28692 1.30450 1.31266 1.31873 1.32721 1.34933 1.35569 1.35968 1.36710 1.39619 1.40331 1.42577 1.42982 1.44327 1.44555 1.45801 1.46123 1.47006 1.47425 1.48488 1.48933 1.49838 1.51173 1.52012 1.53486 1.53966 1.54691 1.55306 1.55832 1.56010 1.57022 1.57144 1.58247 1.58920 1.59629 1.60260 1.61177 1.62162 1.62939 1.63916 1.64212 1.65298 1.65810 1.67441 1.68315 1.68949 1.69332 1.69665 1.70519 1.70959 1.72128 1.72240 1.72814 1.73555 1.74740 1.75822 1.76428 1.77189 1.78735 1.79757 1.80684 1.81391 1.82668 1.83409 1.84575 1.86369 1.86493 1.86729 1.87293 1.88299 1.88618 1.89584 1.91072 1.91495 1.91716 1.92955 1.96148 1.96943 1.98731 1.99577 2.00657 2.02226 2.04327 2.05302 2.05379 2.05957 2.06342 2.07954 2.09361 2.11001 2.12882 2.14232 2.14826 2.16014 2.18472 2.19005 2.20134 2.20685 2.23427 2.23764 2.25607 2.26134 2.27132 2.27508 2.28732 2.30997 2.33128 2.34414 2.35537 2.37610 2.38561 2.39473 2.41062 2.43839 2.44474 2.45953 2.46509 2.46612 2.47606 2.49420 2.49883 2.51679 2.52481 2.52954 2.53708 2.54741 2.55037 2.56590 2.58651 2.59089 2.59292 2.60974 2.61308 2.61635 2.62051 2.62869 2.65074 2.65687 2.66407 2.68106 2.69612 2.69862 2.71105 2.71660 2.71977 2.73354 2.74279 2.75480 2.76158 2.76807 2.77875 2.79744 2.80464 2.81203 2.82022 2.83122 2.83541 2.84525 2.85009 2.85685 2.86880 2.87461 2.88123 2.89474 2.89787 2.90268 2.91523 2.92799 2.94147 2.94763 2.96681 2.99295 2.99410 3.00775 3.01784 3.02973 3.05200 3.07226 3.09108 3.09965 3.11231 3.12058 3.15123 3.17520 3.19601 3.21344 3.22131 3.25043 3.26302 3.26551 3.28287 3.31510 3.32188 3.33361 3.34499 3.34725 3.36232 3.38872 3.39946 3.47050 3.47815 3.53674 3.55022 3.59465 3.60508 3.62297 3.66680 3.67102 3.68312 3.71086 3.75355 3.77346 3.78684 3.79868 3.80093 3.80378 3.80712 3.81275 3.82929 3.84785 3.85231 3.86781 3.87115 3.87937 3.94639 4.05665 4.06620 4.11015 4.13749 4.20465 4.22703 4.30126 4.34072 4.38616 4.45090 4.50949 4.52984 4.69772 4.73684 4.83422 4.97217 4.99648 5.02787 5.05023 5.07641 5.10061 5.11315 5.15618 5.18026 5.22138 5.28736 5.43262 5.66253 5.73386 5.75286 5.93397 6.22704 6.24057 23.52983 23.70408 23.85163 23.88520 23.90418 23.91312 23.91921 23.95104 23.98638 23.99022 24.00131 24.02350 24.06587 24.14767 24.18888 35.36886 35.40064 49.86860 49.87715 49.95593 49.97876 49.98125 50.02099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.084218 -0.056898 -0.037397 -0.080350 -0.059341 -0.241569 -0.129083 -0.142761 0.717558 0.860840 -0.368964 -0.747131 -0.428821 -0.453040 -0.589572 0.085078 0.015447 0.073506 -1.160254 0.543056 0.602695 -0.706858 -0.876821 0.169220 0.158510 0.157989 0.157150 0.159898 0.171061 0.208078 0.154519 0.146318 0.147196 0.212320 0.173309 0.165636 0.184070 0.183880 0.184722 0.173784 0.188802 -0.00000 7.7288 6.4554 -1.4813 10.1784 -136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221 4.3219 -6.1800 1.8581 -2.6315 3.9767 -5.1221 389.7788 63.2844 -4.6582 -6.1385 4.7223 -27.1335 2.6076 -1.3641 24.7689 4.8828 -7178.4469 -3627.4151 -815.6817 -140.4549 254.2363 -14.8498 -75.3065 -28.5984 3.6720 -1796.9947 -1282.8069 -724.1602 4.6794 -4.0731 -7.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction binapacryl CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4699693 RMSD=7.396e-09 Dipole=-2.7615487,2.7845974,0.8099 Quadrupole=3.409646,-5.5486944,2.1390484,0.669257,3.4712315,2.7840803 PG=C01 [X(C15H18N2O6)] 0 -1.1987325861 -0.1547070959 0.7459426807 0 0.3989358913 -3.7311536544 0.9132070516 0 -1.2858063009 -2.7409288069 -0.0220229606 0 4.8824768511 0.2822006314 -0.731353441 0 4.6708734006 -1.8696933807 -0.6555397225 0 -1.8294448006 0.1621568466 -1.4124138931 0 -0.1314583284 -2.7564539788 0.3884339143 0 4.2129973342 -0.7335958405 -0.5651401682 0 0.3315579417 2.2711216509 0.340211631 0 0.9043998856 0.8740737354 0.1857861508 0 1.0179671486 3.0022290379 1.516037935 0 0.43501068 3.0406104769 -0.9878822396 0 0.1156304501 -0.2702313954 0.3539111716 0 2.2532661152 0.6952350257 -0.1255311602 0 0.3624997317 4.3396843716 1.8655110472 0 0.6856318943 -1.5467337604 0.2267725598 0 2.7886045015 -0.5818098905 -0.2391134517 0 2.0282044359 -1.7260686456 -0.0540196245 0 -2.1610685735 0.051288705 -0.2520834508 0 -3.4778960314 0.1016273547 0.3482038817 0 -4.6193795213 0.3165469774 -0.3450021794 0 -5.9325759387 0.3396067318 0.3726283164 0 -4.6761459586 0.537935482 -1.8300353302 0 -0.7262600471 2.1785068336 0.593036316 0 2.075240141 3.1593710568 1.2753355429 0 0.9891509089 2.3465905243 2.3926954584 0 -0.034589497 2.4774348754 -1.798044196 0 -0.0706743853 4.0051715966 -0.9117683835 0 1.479503735 3.2248213223 -1.2561949983 0 2.8903369897 1.5556372507 -0.2766850923 0 0.8326273953 4.7762458792 2.751227016 0 0.4542347199 5.0640010607 1.0522993998 0 -0.7028554472 4.2090100756 2.081670811 0 2.4513171546 -2.7156843285 -0.1419913567 0 -3.5132546166 -0.0495596031 1.4197142795 0 -5.8320096037 0.1652411471 1.4446203296 0 -6.597279946 -0.4194785452 -0.055479936 0 -6.4237180924 1.3055445332 0.208563192 0 -4.0387085597 1.3746263971 -2.1264869924 0 -5.6982037227 0.7383758068 -2.1532528528 0 -4.3053291488 -0.3412701443 -2.364733083 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum binapacryl CONF33 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 1989.3043554179 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444207154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.920649 0.000000 2.699240 2.166462 0.000000 6.273309 6.238087 6.905808 0.000000 6.273564 4.916854 6.053299 2.163602 0.000000 2.270838 5.052926 3.264450 6.747455 6.852402 0.000000 2.834779 1.227495 1.225249 5.968827 4.993858 3.826813 0.000000 5.598292 5.071285 5.878878 1.227873 1.228226 6.166957 4.886262 0.000000 2.896731 6.029940 5.278990 5.080839 6.080093 3.491327 5.049082 4.991349 0.000000 2.407349 4.689643 4.231835 4.125113 4.735231 3.245763 3.780846 3.754372 1.517807 0.000000 3.933580 6.788597 6.376274 5.232949 6.464913 4.974896 5.979557 5.338156 1.545394 2.512272 0.000000 3.985639 7.033650 6.109034 5.239713 6.493387 3.686934 5.985072 5.356914 1.538392 2.508327 2.571172 0.000000 1.376439 3.517251 2.865257 4.919940 4.932292 2.662739 2.498709 4.224663 2.550547 1.399949 3.588000 3.586654 0.000000 3.660350 4.910238 4.933859 2.729536 3.564350 4.313788 4.226728 2.464825 2.528497 1.395830 3.089164 3.090386 2.394050 0.000000 4.887784 8.126908 7.510977 6.605836 7.967067 5.744663 7.265049 6.817079 2.570301 3.889163 1.529887 3.136033 4.857695 4.563032 0.000000 2.399605 2.307613 2.318312 4.677234 4.094500 3.454396 1.468739 3.705486 3.835917 2.431018 4.739801 4.752044 1.403754 2.758264 6.118807 0.000000 4.129359 4.117854 4.616248 2.317998 2.318403 4.822499 3.694545 1.469091 3.809451 2.418753 4.365896 4.384289 2.755640 1.389364 5.876779 2.360216 0.000000 3.677260 2.758697 3.466069 3.555109 2.714066 4.504674 2.433434 2.453480 4.360225 2.842742 5.083548 5.111907 2.437993 2.432792 6.576666 1.383295 1.386289 0.000000 1.401635 4.713639 2.935216 7.063608 7.108332 1.211872 3.523209 6.429834 3.389935 3.204029 4.684076 4.027043 2.377806 4.462850 5.407674 3.299497 4.990015 4.555023 0.000000 2.327765 5.480809 3.608663 8.431719 8.443699 2.412640 4.401010 7.789842 4.383915 4.452816 5.476323 5.072828 3.612720 5.781264 5.917093 4.479599 6.330960 5.815445 1.448072 0.000000 3.621197 6.568901 4.534885 9.509770 9.549077 2.991144 5.488415 8.897311 5.366718 5.577160 6.515830 5.777601 4.822148 6.886569 6.774299 5.651715 7.463008 6.960411 2.474326 1.352668 0.000000 4.774200 7.546612 5.589089 10.871405 10.879856 4.478119 6.575622 10.245186 6.555240 6.860379 7.530405 7.049296 6.078902 8.208693 7.606398 6.883330 8.791031 8.235476 3.833753 2.466310 1.496666 0.000000 4.382673 7.176835 5.051164 9.624956 9.723317 2.901607 6.035627 9.068275 5.726343 5.942980 7.049246 5.752958 5.327652 7.137705 7.314254 6.109416 7.714101 7.295770 3.008716 2.524063 1.502517 2.543556 0.000000 2.385476 6.024339 4.989212 6.066953 6.861189 3.050330 4.974886 5.849614 1.091548 2.127546 2.138406 2.142680 2.600438 3.404998 2.734095 4.000626 4.545998 4.821977 2.701474 3.456135 4.416242 5.525926 4.915725 0.000000 4.688525 7.100737 6.913271 4.492826 5.979722 5.608374 6.375978 4.807551 2.168841 2.789367 1.095654 2.797608 4.056016 2.840086 2.162158 5.017760 4.098644 5.063291 5.471700 6.406769 7.451515 8.537627 7.880131 3.045658 0.000000 3.708789 6.283010 6.073644 5.401794 6.373686 5.214891 5.595882 5.350657 2.156575 2.654418 1.095089 3.495288 3.430370 3.265950 2.154771 4.465570 4.328970 4.863394 4.710324 5.401325 6.562902 7.484581 7.293715 2.491919 1.757468 0.000000 3.841259 6.788623 5.652532 5.489483 6.507244 2.954781 5.673065 5.465598 2.179167 2.718097 3.516593 1.092728 3.493300 3.347808 4.128836 4.562076 4.445185 4.996617 3.577442 4.701830 5.272672 6.638401 5.030579 2.506997 3.789734 4.315955 0.000000 4.617912 7.962525 6.912168 6.198933 7.553937 4.255900 6.885768 6.397336 2.176275 3.458203 2.843462 1.091737 4.462704 4.120018 2.830692 5.717686 5.446865 6.163452 4.520854 5.332387 5.883697 7.031922 5.837406 2.455796 3.178640 3.846245 1.766569 0.000000 4.754232 7.366106 6.690314 4.529316 6.041499 4.511481 6.409029 4.859898 2.185369 2.817103 2.819191 1.094025 4.082644 2.876789 3.497952 5.059364 4.151944 5.124218 4.932881 6.074887 6.817970 8.118895 6.740970 3.062650 2.601506 3.784988 1.773320 1.769358 0.000000 4.548795 5.964317 5.997125 2.407693 3.879012 5.050545 5.307331 2.659554 2.727605 2.149966 2.968544 2.956277 3.380894 1.081202 4.327804 3.839128 2.140197 3.400360 5.270708 6.561937 7.611561 8.929957 7.791038 3.771493 2.375945 3.371307 3.423367 3.895014 2.395008 0.000000 5.697533 8.714485 8.287737 6.980408 8.396827 6.761091 7.953227 7.265229 3.512793 4.670502 2.169603 4.141433 5.632774 5.191204 1.093663 6.809886 6.440244 7.181846 6.348804 6.797587 7.694149 8.432643 8.324531 3.719700 2.517266 2.460949 5.170345 3.850720 4.345664 4.875935 0.000000 5.482798 8.796428 8.068385 6.756949 8.292941 5.942902 7.870405 7.096234 2.884839 4.302207 2.187179 2.873468 5.390402 4.869283 1.092869 6.666097 6.244374 7.057363 5.802457 6.370444 7.087477 7.973281 7.423876 3.151280 2.510980 3.076868 3.879914 2.292207 3.124565 4.473188 1.764182 0.000000 4.590435 8.100954 7.284711 7.384367 8.562705 5.463959 7.191052 7.456579 2.803231 4.159261 2.176578 3.475925 4.870182 5.094802 1.094889 6.204606 6.366183 6.873501 4.985924 5.251319 6.031515 6.726298 6.675723 2.517841 3.077293 2.535395 4.300828 3.066249 4.107635 5.051065 1.768550 1.769032 0.000000 4.546416 2.521287 3.739134 3.904510 2.430198 5.312332 2.636995 2.685376 5.440049 3.922595 6.123568 6.157593 3.417834 3.416704 7.627021 2.149436 2.162548 1.079862 5.379811 6.582789 7.696128 8.938081 8.014753 5.881358 6.055289 5.847153 5.990887 7.219619 6.121722 4.295936 8.192673 8.120232 7.927476 0.000000 2.412890 5.395917 3.779365 8.673261 8.637101 3.301665 4.452793 8.006405 4.618817 4.678819 5.463942 5.561877 3.788593 6.016250 5.872450 4.614682 6.538228 5.974139 2.152553 1.082701 2.114656 2.664762 3.501191 3.662651 6.445879 5.192291 5.370361 5.807583 6.542912 6.816188 6.629330 6.482628 5.145089 6.717385 0.000000 4.696570 7.368105 5.591496 10.933836 10.902393 4.917640 6.492158 10.283443 6.606362 6.889581 7.414566 7.311659 6.062483 8.253360 7.481649 6.847895 8.815216 8.222283 4.045689 2.597696 2.167052 1.090726 3.492605 5.554018 8.456836 7.223944 7.033576 7.313728 8.373390 8.998635 8.208896 7.979263 6.562478 8.912383 2.328816 0.000000 5.464128 7.800807 5.796723 11.521023 11.376927 4.991174 6.889511 10.826842 7.443433 7.616212 8.495277 7.892699 6.727038 8.920743 8.647449 7.375037 9.389084 8.723884 4.465450 3.188270 2.130175 1.096047 2.785039 6.452827 9.475856 8.437928 7.382245 7.931415 8.941872 9.693549 9.490873 9.001088 7.793238 9.335800 3.438641 1.782649 0.000000 5.451751 8.509610 6.544101 11.391256 11.572328 5.004223 7.491643 10.858012 6.825205 7.340845 7.743830 7.175242 6.728096 8.704835 7.616051 7.660201 9.414319 8.983019 4.467162 3.185402 2.130772 1.095981 2.792690 5.776756 8.763958 7.797746 6.798585 6.993160 8.263780 9.330039 8.435962 7.883154 6.683331 9.749842 3.431325 1.782764 1.753724 0.000000 4.319164 7.416294 5.380059 9.095457 9.409895 2.619318 6.217496 8.658698 5.097797 5.480099 6.441044 4.907758 5.110427 6.637345 6.640651 6.032542 7.348607 7.121577 2.964818 2.838861 2.151836 3.302056 1.092823 4.360544 7.220670 6.829868 4.166177 4.913309 5.884836 7.173995 7.687199 6.625912 6.072087 7.923970 3.857454 4.175087 3.748889 3.338488 0.000000 5.426617 8.158124 6.009738 10.685537 10.796431 3.980976 7.047174 10.144984 6.702589 7.005990 7.980957 6.653923 6.411227 8.206058 8.114925 7.186070 8.799587 8.377210 4.074047 3.404776 2.147457 2.567883 1.090526 5.859719 8.834187 8.244557 5.935236 6.624374 7.648961 8.829069 9.110986 8.175518 7.411706 9.076915 4.261565 3.645693 2.559222 2.535000 1.777486 0.000000 4.400233 6.660804 4.512668 9.352669 9.264428 2.700066 5.552859 8.715179 5.970095 5.926507 7.387615 5.983616 5.190468 7.007392 7.848244 5.751412 7.409454 6.882638 3.035662 2.870685 2.147246 3.256482 1.093805 5.282747 8.137337 7.608498 5.148345 6.239789 6.885503 7.728895 8.874718 7.971607 7.311181 7.498713 3.877437 4.135031 3.254505 3.717718 1.752755 1.774953 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0855,-.2731,-.7877;-.8927,-3.6224,-1.2784;.8976,-2.918,-.2824;-4.8993,.6623,.8437;-4.9234,-1.4812,.5504;1.7654,-.2451,1.3787;-.2551,-2.7681,-.6698;-4.3456,-.3975,.5644;-.1685,2.2495,-.1133;-.8885,.9135,-.0873;-.7815,3.1648,-1.1971;-.1763,2.8877,1.2864;-.2302,-.286,-.3836;-2.246,.8499,.2309;.0124,4.4527,-1.4246;-.9344,-1.5002,-.3729;-2.916,-.3673,.2274;-2.2861,-1.5619,-.0852;2.0731,-.2733,.2069;3.3824,-.3042,-.4109;4.5464,-.284,.2779;5.8481,-.3296,-.4593;4.6396,-.2209,1.7762;.8707,2.0699,-.3946;-1.8133,3.4094,-.9214;-.8316,2.6017,-2.1349;.2362,2.1985,2.0274;.4305,3.7952,1.2967;-1.1923,3.1549,1.592;-2.7845,1.754,.4791;-.4151,5.0242,-2.2533;.0069,5.0969,-.5418;1.0554,4.2309,-1.6734;-2.8135,-2.5043,-.0878;3.3919,-.3494,-1.4926;5.72,-.3832,-1.5412;6.43,-1.1949,-.1218;6.4427,.5565,-.2097;4.0994,.6451,2.1666;5.6801,-.1649,2.0977;4.18,-1.1047,2.228; 0.3415030 0.1711288 0.1282356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.04D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.53D-07 NBFU= 611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46996929673 -1143.46996929682 -0.000000000093 -1143.46996930 2 1.138996827655e+03 -6.648810416119e+03 2.377062907910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5194 352.29 0.0088 0.000 85 86 0.59204 85 87 -0.38076 -1143.34063550 2 Singlet-A 3.6717 337.68 0.0602 0.000 83 86 0.13751 84 86 0.60544 84 87 -0.26779 3 Singlet-A 3.7207 333.23 0.0033 0.000 83 87 0.16423 84 86 0.13793 85 86 0.34915 85 87 0.54448 4 Singlet-A 3.7360 331.87 0.0162 0.000 77 86 0.13204 77 87 -0.21740 78 87 -0.15390 82 87 0.10100 83 86 -0.18365 83 87 0.40406 84 86 0.15846 84 87 0.26809 85 86 -0.12439 85 87 -0.22435 5 Singlet-A 3.8357 323.24 0.0001 0.000 78 86 0.12616 80 86 0.45179 80 87 0.25511 81 86 -0.37560 81 87 -0.20396 6 Singlet-A 3.8667 320.64 0.0404 0.000 77 87 0.12144 83 86 0.17276 83 87 -0.22260 84 86 0.20160 84 87 0.58212 7 Singlet-A 4.1532 298.53 0.2304 0.000 82 86 -0.12182 82 87 0.15214 83 86 0.61116 83 87 0.22080 84 86 -0.14696 8 Singlet-A 4.3422 285.53 0.1004 0.000 77 87 0.14533 78 87 0.12721 79 86 0.10058 79 87 -0.16640 82 86 0.39127 82 87 -0.27312 83 87 0.36485 9 Singlet-A 4.4014 281.69 0.0089 0.000 72 86 0.13625 72 87 -0.21455 74 87 0.14488 75 87 0.19229 76 87 0.14415 78 87 -0.10618 79 86 -0.27194 79 87 0.35075 82 86 0.26881 82 87 -0.17250 10 Singlet-A 4.4482 278.73 0.0042 0.000 72 86 0.19019 72 87 0.13343 73 86 -0.22784 73 87 -0.13654 74 86 0.15515 75 86 0.22894 75 87 0.10756 76 86 0.39545 76 87 0.18622 77 86 -0.19493 77 87 -0.12828 78 86 -0.10131 PT26688.200S Tue Oct 8 18:02:39 2024 -19.19316 -19.18812 -19.18715 -19.18368 -19.18347 -19.13220 -14.58223 -14.57850 -10.32430 -10.28575 -10.26533 -10.25930 -10.22801 -10.21863 -10.21804 -10.21696 -10.18512 -10.17865 -10.16657 -10.16455 -10.16421 -10.15578 -10.15154 -1.26446 -1.26003 -1.13375 -1.08939 -1.08487 -1.04999 -0.92486 -0.85528 -0.84387 -0.83306 -0.78707 -0.75726 -0.74103 -0.72224 -0.71096 -0.70042 -0.66576 -0.64391 -0.62637 -0.60782 -0.59479 -0.57096 -0.56551 -0.56253 -0.55602 -0.55290 -0.54903 -0.54236 -0.52249 -0.51757 -0.49998 -0.47556 -0.46470 -0.45962 -0.45722 -0.45354 -0.43646 -0.43162 -0.42694 -0.41489 -0.40702 -0.39242 -0.38952 -0.38714 -0.38184 -0.37908 -0.36325 -0.36168 -0.35732 -0.35413 -0.34568 -0.34497 -0.34194 -0.33604 -0.32955 -0.32844 -0.32593 -0.32351 -0.30788 -0.29494 -0.28188 -0.27116 -0.12182 -0.11653 -0.06155 -0.03885 -0.01985 0.00357 0.01320 0.01830 0.02450 0.03038 0.03446 0.03548 0.04087 0.04710 0.05036 0.05505 0.05639 0.05960 0.06426 0.06732 0.07173 0.07253 0.07839 0.08040 0.08299 0.09073 0.09268 0.09473 0.09886 0.10450 0.10678 0.10900 0.11122 0.11396 0.11845 0.12132 0.12276 0.12645 0.13031 0.13585 0.13750 0.14159 0.14229 0.14501 0.15256 0.15375 0.15615 0.16257 0.16616 0.16953 0.17166 0.17348 0.17932 0.18367 0.18568 0.18655 0.19084 0.19356 0.19560 0.19926 0.20198 0.20710 0.20786 0.20895 0.21192 0.21454 0.21606 0.21960 0.22162 0.22257 0.23014 0.23202 0.23410 0.23626 0.24111 0.24189 0.24276 0.24592 0.24701 0.25272 0.25581 0.25825 0.25948 0.26485 0.26749 0.26992 0.27319 0.27690 0.27834 0.27900 0.28634 0.28818 0.29258 0.29775 0.29890 0.30060 0.30445 0.30632 0.31182 0.31634 0.31907 0.32031 0.32122 0.33031 0.33113 0.33632 0.34149 0.34814 0.34881 0.35562 0.35866 0.36245 0.36572 0.37025 0.37509 0.37929 0.38566 0.39184 0.39981 0.40102 0.40687 0.41021 0.41369 0.42530 0.43189 0.43238 0.43944 0.44253 0.44458 0.45444 0.45765 0.45885 0.46471 0.47460 0.47826 0.48776 0.48885 0.49192 0.50419 0.51417 0.51708 0.52240 0.53192 0.53942 0.54480 0.56167 0.56689 0.57003 0.58190 0.58910 0.59310 0.59836 0.60281 0.60773 0.61485 0.61885 0.62948 0.63424 0.63560 0.64087 0.64478 0.65059 0.65583 0.65950 0.66283 0.66729 0.67335 0.67414 0.68091 0.68863 0.69176 0.69784 0.70378 0.70533 0.71176 0.71968 0.72168 0.72765 0.73207 0.73548 0.73792 0.74119 0.75151 0.75516 0.76792 0.77682 0.78240 0.79757 0.80123 0.80232 0.81886 0.81992 0.83401 0.83873 0.84281 0.86265 0.87210 0.87754 0.88918 0.89392 0.91487 0.91971 0.92796 0.93521 0.94335 0.94720 0.95582 0.96590 0.96985 0.98118 0.98307 0.99610 1.00696 1.01013 1.02032 1.02826 1.04227 1.04564 1.04650 1.05265 1.06154 1.06691 1.07198 1.08333 1.09759 1.11359 1.12062 1.12849 1.14377 1.15074 1.15749 1.16460 1.17236 1.18103 1.19017 1.20047 1.20969 1.21723 1.22642 1.23359 1.24154 1.25176 1.25718 1.26389 1.27476 1.28692 1.30450 1.31266 1.31873 1.32721 1.34933 1.35569 1.35968 1.36710 1.39619 1.40331 1.42577 1.42982 1.44327 1.44555 1.45801 1.46123 1.47006 1.47425 1.48488 1.48933 1.49838 1.51173 1.52012 1.53486 1.53966 1.54691 1.55306 1.55832 1.56010 1.57022 1.57144 1.58247 1.58920 1.59629 1.60260 1.61177 1.62162 1.62939 1.63916 1.64212 1.65298 1.65810 1.67441 1.68315 1.68949 1.69332 1.69665 1.70519 1.70959 1.72128 1.72240 1.72814 1.73555 1.74740 1.75822 1.76428 1.77189 1.78735 1.79757 1.80684 1.81391 1.82668 1.83409 1.84575 1.86369 1.86493 1.86729 1.87293 1.88299 1.88618 1.89584 1.91072 1.91495 1.91716 1.92955 1.96148 1.96943 1.98731 1.99577 2.00657 2.02226 2.04327 2.05302 2.05379 2.05957 2.06342 2.07954 2.09361 2.11001 2.12882 2.14232 2.14826 2.16014 2.18472 2.19005 2.20134 2.20685 2.23427 2.23764 2.25607 2.26134 2.27132 2.27508 2.28732 2.30997 2.33128 2.34414 2.35537 2.37610 2.38561 2.39473 2.41062 2.43839 2.44474 2.45953 2.46509 2.46612 2.47606 2.49420 2.49883 2.51679 2.52481 2.52954 2.53708 2.54741 2.55037 2.56590 2.58651 2.59089 2.59292 2.60974 2.61308 2.61635 2.62051 2.62869 2.65074 2.65687 2.66407 2.68106 2.69612 2.69862 2.71105 2.71660 2.71977 2.73354 2.74279 2.75480 2.76158 2.76807 2.77875 2.79744 2.80464 2.81203 2.82022 2.83122 2.83541 2.84525 2.85009 2.85685 2.86880 2.87461 2.88123 2.89474 2.89787 2.90268 2.91523 2.92799 2.94147 2.94763 2.96681 2.99295 2.99410 3.00775 3.01784 3.02973 3.05200 3.07226 3.09108 3.09965 3.11231 3.12058 3.15123 3.17520 3.19601 3.21344 3.22131 3.25043 3.26302 3.26551 3.28287 3.31510 3.32188 3.33361 3.34499 3.34725 3.36232 3.38872 3.39946 3.47050 3.47815 3.53674 3.55022 3.59465 3.60508 3.62297 3.66680 3.67102 3.68312 3.71086 3.75355 3.77346 3.78684 3.79868 3.80093 3.80378 3.80712 3.81275 3.82929 3.84785 3.85231 3.86781 3.87115 3.87937 3.94639 4.05665 4.06620 4.11015 4.13749 4.20465 4.22703 4.30126 4.34072 4.38616 4.45090 4.50949 4.52984 4.69772 4.73684 4.83422 4.97217 4.99648 5.02787 5.05023 5.07641 5.10061 5.11315 5.15618 5.18026 5.22138 5.28736 5.43262 5.66253 5.73386 5.75286 5.93397 6.22704 6.24057 23.52983 23.70408 23.85163 23.88520 23.90418 23.91312 23.91921 23.95104 23.98638 23.99022 24.00131 24.02350 24.06587 24.14767 24.18888 35.36886 35.40064 49.86860 49.87715 49.95593 49.97876 49.98125 50.02099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.084218 -0.056898 -0.037397 -0.080350 -0.059341 -0.241569 -0.129083 -0.142761 0.717558 0.860840 -0.368964 -0.747131 -0.428820 -0.453040 -0.589572 0.085078 0.015447 0.073506 -1.160254 0.543056 0.602695 -0.706858 -0.876821 0.169220 0.158510 0.157989 0.157150 0.159898 0.171061 0.208078 0.154519 0.146318 0.147196 0.212320 0.173309 0.165636 0.184070 0.183880 0.184722 0.173784 0.188802 -0.00000 7.7288 6.4554 -1.4813 10.1784 -136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221 4.3219 -6.1800 1.8581 -2.6315 3.9767 -5.1221 389.7788 63.2844 -4.6582 -6.1385 4.7222 -27.1335 2.6076 -1.3641 24.7689 4.8828 -7178.4468 -3627.4152 -815.6817 -140.4547 254.2363 -14.8498 -75.3065 -28.5984 3.6720 -1796.9947 -1282.8069 -724.1602 4.6793 -4.0731 -7.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum binapacryl CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4699693 RMSD=1.521e-09 PG=C01 [X(C15H18N2O6)] 0 -1.1987325861 -0.1547070959 0.7459426807 0 0.3989358913 -3.7311536544 0.9132070516 0 -1.2858063009 -2.7409288069 -0.0220229606 0 4.8824768511 0.2822006314 -0.731353441 0 4.6708734006 -1.8696933807 -0.6555397225 0 -1.8294448006 0.1621568466 -1.4124138931 0 -0.1314583284 -2.7564539788 0.3884339143 0 4.2129973342 -0.7335958405 -0.5651401682 0 0.3315579417 2.2711216509 0.340211631 0 0.9043998856 0.8740737354 0.1857861508 0 1.0179671486 3.0022290379 1.516037935 0 0.43501068 3.0406104769 -0.9878822396 0 0.1156304501 -0.2702313954 0.3539111716 0 2.2532661152 0.6952350257 -0.1255311602 0 0.3624997317 4.3396843716 1.8655110472 0 0.6856318943 -1.5467337604 0.2267725598 0 2.7886045015 -0.5818098905 -0.2391134517 0 2.0282044359 -1.7260686456 -0.0540196245 0 -2.1610685735 0.051288705 -0.2520834508 0 -3.4778960314 0.1016273547 0.3482038817 0 -4.6193795213 0.3165469774 -0.3450021794 0 -5.9325759387 0.3396067318 0.3726283164 0 -4.6761459586 0.537935482 -1.8300353302 0 -0.7262600471 2.1785068336 0.593036316 0 2.075240141 3.1593710568 1.2753355429 0 0.9891509089 2.3465905243 2.3926954584 0 -0.034589497 2.4774348754 -1.798044196 0 -0.0706743853 4.0051715966 -0.9117683835 0 1.479503735 3.2248213223 -1.2561949983 0 2.8903369897 1.5556372507 -0.2766850923 0 0.8326273953 4.7762458792 2.751227016 0 0.4542347199 5.0640010607 1.0522993998 0 -0.7028554472 4.2090100756 2.081670811 0 2.4513171546 -2.7156843285 -0.1419913567 0 -3.5132546166 -0.0495596031 1.4197142795 0 -5.8320096037 0.1652411471 1.4446203296 0 -6.597279946 -0.4194785452 -0.055479936 0 -6.4237180924 1.3055445332 0.208563192 0 -4.0387085597 1.3746263971 -2.1264869924 0 -5.6982037227 0.7383758068 -2.1532528528 0 -4.3053291488 -0.3412701443 -2.364733083 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1987,-.1547,.7459;.3989,-3.7312,.9132;-1.2858,-2.7409,-.022;4.8825,.2822,-.7314;4.6709,-1.8697,-.6555;-1.8294,.1622,-1.4124;-.1315,-2.7565,.3884;4.213,-.7336,-.5651;.3316,2.2711,.3402;.9044,.8741,.1858;1.018,3.0022,1.516;.435,3.0406,-.9879;.1156,-.2702,.3539;2.2533,.6952,-.1255;.3625,4.3397,1.8655;.6856,-1.5467,.2268;2.7886,-.5818,-.2391;2.0282,-1.7261,-.054;-2.1611,.0513,-.2521;-3.4779,.1016,.3482;-4.6194,.3165,-.345;-5.9326,.3396,.3726;-4.6761,.5379,-1.83;-.7263,2.1785,.593;2.0752,3.1594,1.2753;.9892,2.3466,2.3927;-.0346,2.4774,-1.798;-.0707,4.0052,-.9118;1.4795,3.2248,-1.2562;2.8903,1.5556,-.2767;.8326,4.7762,2.7512;.4542,5.064,1.0523;-.7029,4.209,2.0817;2.4513,-2.7157,-.142;-3.5133,-.0496,1.4197;-5.832,.1652,1.4446;-6.5973,-.4195,-.0555;-6.4237,1.3055,.2086;-4.0387,1.3746,-2.1265;-5.6982,.7384,-2.1533;-4.3053,-.3413,-2.3647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point binapacryl CONF33 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1059 A 1059 1532 1197 85 85 1989.3043554179 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444207154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.920649 0.000000 2.699240 2.166462 0.000000 6.273309 6.238087 6.905808 0.000000 6.273564 4.916854 6.053299 2.163602 0.000000 2.270838 5.052926 3.264450 6.747455 6.852402 0.000000 2.834779 1.227495 1.225249 5.968827 4.993858 3.826813 0.000000 5.598292 5.071285 5.878878 1.227873 1.228226 6.166957 4.886262 0.000000 2.896731 6.029940 5.278990 5.080839 6.080093 3.491327 5.049082 4.991349 0.000000 2.407349 4.689643 4.231835 4.125113 4.735231 3.245763 3.780846 3.754372 1.517807 0.000000 3.933580 6.788597 6.376274 5.232949 6.464913 4.974896 5.979557 5.338156 1.545394 2.512272 0.000000 3.985639 7.033650 6.109034 5.239713 6.493387 3.686934 5.985072 5.356914 1.538392 2.508327 2.571172 0.000000 1.376439 3.517251 2.865257 4.919940 4.932292 2.662739 2.498709 4.224663 2.550547 1.399949 3.588000 3.586654 0.000000 3.660350 4.910238 4.933859 2.729536 3.564350 4.313788 4.226728 2.464825 2.528497 1.395830 3.089164 3.090386 2.394050 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0.3415030 0.1711288 0.1282356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1059 RedAO= T EigKep= 1.28D-06 NBF= 1059 NBsUse= 1053 1.00D-06 EigRej= 9.12D-07 NBFU= 1053 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1163 1163 1163 1163 1163 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.47480104244 -1143.54653014557 -0.071729103131 -1143.54636669440 0.000163451172 -1143.54695704601 -0.000590351614 -1143.54699986707 -0.000042821056 -1143.54700233614 -0.000002469074 -1143.54700269140 -0.000000355257 -1143.54700275819 -0.000000066790 -1143.54700277558 -0.000000017392 -1143.54700277600 -0.000000000417 -1143.54700277602 -0.000000000020 -1143.54700277626 -0.000000000242 -1143.54700278 12 1.138603115769e+03 -6.648987439827e+03 2.377556610023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691488 LenY= 1411257482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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8.47873 8.51303 8.54428 8.56290 8.61147 8.67202 8.71770 8.94038 9.36435 10.30311 10.33285 10.36948 10.39312 10.72923 10.75671 11.18198 11.19015 11.21675 11.26229 14.28125 14.28306 14.30203 14.32740 14.33697 14.34307 14.34813 14.37739 14.42844 14.45399 14.50812 14.53016 14.56900 14.57909 14.58768 14.59168 14.62790 14.65203 14.65938 14.70049 14.82717 14.85560 14.86648 14.94880 14.96304 14.97938 15.12087 15.20089 15.41224 15.42032 24.16474 24.28005 24.31652 24.38556 24.46159 24.49481 24.54859 24.58458 24.95208 24.97905 25.15030 25.35945 25.40509 25.66917 25.77711 36.12244 36.13456 50.26561 50.31444 50.33201 50.49271 50.50498 50.50891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.558567 -0.434044 -0.404451 -0.466285 -0.447440 -0.732062 -0.036815 -0.000611 -0.182420 1.094794 -0.097005 -0.575582 0.474016 -0.357181 -0.573818 0.428634 0.573894 -0.209246 0.232573 -0.237281 0.589845 -0.540418 -0.559973 0.170285 0.168560 0.150828 0.156072 0.161402 0.168077 0.183834 0.148201 0.158797 0.156712 0.204026 0.150537 0.151021 0.184644 0.184748 0.186023 0.146268 0.189413 -0.00000 7.6899 6.3426 -1.5836 10.0932 -135.8762 -146.4777 -138.6527 -2.6819 3.7510 -4.9105 4.4594 -6.1422 1.6828 -2.6819 3.7510 -4.9105 382.7907 59.3182 -5.0589 -7.6122 3.6658 -27.0684 1.8303 -1.9622 24.1764 4.4129 -7137.4819 -3615.8808 -813.9987 -137.8804 244.8828 -11.9500 -69.8164 -29.0004 4.9243 -1783.1702 -1280.9056 -721.6757 6.0150 -3.7488 -7.2581 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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) GINC-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Single Point binapacryl CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.5470028 RMSD=3.987e-09 Dipole=-2.7518837,2.7350688,0.8455815 Quadrupole=3.5260351,-5.5020104,1.9759753,0.7182375,3.296356,2.6646852 PG=C01 [X(C15H18N2O6)] 0 -1.1987325861 -0.1547070959 0.7459426807 0 0.3989358913 -3.7311536544 0.9132070516 0 -1.2858063009 -2.7409288069 -0.0220229606 0 4.8824768511 0.2822006314 -0.731353441 0 4.6708734006 -1.8696933807 -0.6555397225 0 -1.8294448006 0.1621568466 -1.4124138931 0 -0.1314583284 -2.7564539788 0.3884339143 0 4.2129973342 -0.7335958405 -0.5651401682 0 0.3315579417 2.2711216509 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