Gaussian 16 GINC-BERON03 GRUFOR coments ES64L-G16RevC.02 23-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 75 75 379 (5D, 7F) def2SVP 108 108 108 108 108 108 108 108 108 108 108 108 108 108 C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] C1[X(C17H17NO3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC)gfprint gfinput 266.18679999999995 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7645,-2.173,-.4716;-1.5873,-1.0914,-.1303;-2.8126,-1.3169,.483;-3.1705,-2.647,.763;-2.3338,-3.7098,.4345;-1.1002,-3.4818,-.2012;.3784,-.3153,-1.0449;-3.485,-.4968,.7349;-4.1284,-2.8432,1.2489;-2.6355,-4.733,.6658;-.4344,-4.2996,-.4802;.6271,.0684,-2.0504;1.3034,.1345,-.1263;2.6411,.299,-.5786;3.3553,1.2,.4173;3.457,-.9867,-.4537;2.639,.6969,-1.6073;3.6998,.213,1.5296;2.7246,2.0367,.7442;4.2674,1.6035,-.0463;4.3082,-.9589,-1.1583;2.8514,-1.8776,-.6734;4.6027,.4976,2.0908;2.8641,.1209,2.2463;3.9214,-1.0317,.8831;.3454,-1.7273,-1.1253;-.9459,.0554,-.5894;-1.2458,1.3959,-.2807;-.939,2.3983,-1.2118;-1.8198,1.7534,.9453;-1.2055,3.7327,-.9183;-.4944,2.1317,-2.1725;-2.1037,3.0903,1.2213;-2.0281,.9887,1.6943;-1.7973,4.0864,.2954;-.9584,4.5023,-1.6528;-2.5555,3.3533,2.1803;-2.0145,5.1327,.5186; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=S_3.log chk=S_3.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 coments 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4012 1.378 1.363 1.3887 1.3918 1.4056 1.09 1.392 1.0919 1.4063 1.0916 1.0908 1.1046 1.379 1.4147 1.4487 1.4216 1.5211 1.5279 1.1029 1.5264 1.0976 1.0998 1.1053 1.0994 1.4158 1.1005 1.1048 1.42 1.4079 1.4021 1.4001 1.392 1.0917 1.3943 1.0905 1.3959 1.0922 1.394 1.0922 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 122.8429 110.0344 127.088 120.0215 106.5626 133.3233 117.7978 121.6101 120.59 121.4947 118.8217 119.6836 120.6776 119.9641 119.3576 117.1518 120.8809 121.9652 110.0063 107.4694 113.7752 112.2723 108.6793 104.5918 117.1899 107.5811 112.2764 109.6767 101.1952 113.4438 112.3869 101.5404 112.1254 109.3092 113.9287 110.9342 108.8095 109.751 111.8038 106.2063 108.4929 110.4933 110.0934 112.9212 110.8509 105.6778 108.1444 109.3179 109.896 110.5382 108.5479 108.3103 127.8797 120.4815 119.2411 121.4992 119.2481 120.228 119.927 119.8442 120.1117 120.0399 119.8379 120.4902 119.369 120.1366 120.5875 119.2695 120.1356 119.3175 120.3276 120.3545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 7 4 8 4 8 7 28 7 28 5 9 5 9 6 10 6 10 1 11 1 11 14 14 14 1 1 1 2 28 2 28 2 28 15 16 17 18 19 20 18 19 20 18 19 20 21 22 25 21 22 25 21 22 25 23 24 25 23 24 25 23 24 25 18 18 18 16 16 16 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 -1.3783 -178.3273 176.6185 -0.3305 0.596 -179.9192 -177.0445 2.4403 9.0545 -173.0554 1.1795 -178.2985 177.1583 -2.3198 -8.3035 -167.4297 175.3285 16.2022 -0.2947 179.7433 179.1889 -0.7731 -0.4676 179.841 179.4941 -0.1973 0.3194 -179.1595 -179.9874 0.5338 -33.3755 86.2516 -158.5442 -134.8627 104.041 -13.6205 130.4363 -68.6104 -106.6366 54.3167 13.458 174.4113 161.958 -87.5614 38.1418 80.4614 -41.5368 -162.284 -37.4479 -159.4461 79.8066 -158.0456 79.9562 -40.791 157.089 36.65 -83.4564 -88.4656 151.0954 30.9889 32.8765 -87.5625 152.3311 151.6719 -86.8038 32.2176 -87.5872 33.9372 152.9586 35.603 157.1274 -83.8512 -11.3472 107.6209 -132.5583 -13.3181 -135.1234 106.3342 -152.1564 29.0875 50.9549 -127.8012 -178.8963 1.4255 -0.1119 -179.7901 179.9417 1.1206 1.1856 -177.6354 -0.9107 179.8357 178.7678 -0.4858 -1.2544 179.7342 177.5691 -1.4424 0.8505 -179.3763 -179.9017 -0.1285 0.2322 -179.5409 179.2351 -0.5381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 400 A 379 A 644 400 1675.7724719510 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00177 0.00646 0.00830 0.01231 0.01499 0.01730 0.01951 0.02030 0.02051 0.02073 0.02099 0.02110 0.02121 0.02137 0.02139 0.02155 0.02157 0.02164 0.02168 0.02177 0.02192 0.02213 0.02238 0.02558 0.02909 0.03561 0.05031 0.05284 0.05538 0.05898 0.06130 0.06174 0.06635 0.06799 0.07248 0.07962 0.08779 0.09483 0.10854 0.11150 0.11196 0.11606 0.13388 0.15761 0.15948 0.15983 0.15999 0.15999 0.16000 0.16000 0.16013 0.16051 0.16301 0.19954 0.21733 0.21929 0.21998 0.22007 0.22373 0.22653 0.23656 0.23747 0.24675 0.25333 0.25534 0.28040 0.28957 0.29254 0.30470 0.33117 0.33164 0.33191 0.33373 0.33631 0.33701 0.33905 0.33966 0.34557 0.34565 0.34595 0.34616 0.34627 0.34718 0.34749 0.34784 0.35203 0.35615 0.39845 0.40281 0.41547 0.41713 0.41983 0.42071 0.42479 0.42999 0.44435 0.44497 0.45880 0.45951 0.46250 0.46498 0.46801 0.46876 0.48282 0.48861 0.50256 0.51070 -4.60243854e-08 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.64787 2.60396 2.57568 2.62437 2.63043 2.65611 2.05982 2.63048 2.06336 2.65749 2.06286 2.06135 2.08747 2.60578 2.67348 2.73778 2.68647 2.87464 2.88753 2.08417 2.88452 2.07415 2.07849 2.08866 2.07764 2.67553 2.07965 2.08781 2.68316 2.66060 2.64972 2.64591 2.63046 2.06283 2.63490 2.06074 2.63788 2.06388 2.63433 2.06399 2.06303 2.14413 1.92046 2.21799 2.09461 1.86007 2.32691 2.05603 2.12255 2.10457 2.12047 2.07387 2.08884 2.10620 2.09378 2.08319 2.04469 2.10976 2.12870 1.92022 1.87496 1.98650 1.95969 1.89618 1.82569 2.04536 1.87820 1.95807 1.91472 1.76661 1.97990 1.96158 1.77193 1.95695 1.90791 1.98853 1.93609 1.89923 1.91637 1.95013 1.85381 1.89360 1.92803 1.92209 1.97105 1.93450 1.84421 1.88751 1.90777 1.91843 1.92943 1.89440 1.88999 2.23164 2.10282 2.08126 2.12058 2.08114 2.09844 2.09313 2.09160 2.09640 2.09511 2.09148 2.10300 2.08334 2.09677 2.10468 2.08158 2.09679 2.08240 2.10012 2.10065 -0.02416 -3.11271 3.08262 -0.00593 0.01056 -3.14003 -3.09003 0.04256 0.15834 -3.01991 0.02053 -3.11211 3.09221 -0.04043 -0.14496 -2.92030 3.05978 0.28445 -0.00498 3.13715 3.12776 -0.01330 -0.00828 3.13870 3.13277 -0.00344 0.00553 -3.12696 -3.14141 0.00928 -0.59359 1.49365 -2.77887 -2.35478 1.81495 -0.23809 2.27641 -1.19945 -1.86093 0.94640 0.23512 3.04245 2.81369 -1.54119 0.65209 1.40346 -0.72575 -2.83344 -0.65316 -2.78236 1.39313 -2.75829 1.39569 -0.71200 2.73864 0.63674 -1.45965 -1.54684 2.63445 0.53805 0.57118 -1.53071 2.65608 2.64897 -1.51318 0.56436 -1.52703 0.59401 2.67154 0.62325 2.74428 -1.46137 -0.19368 1.88358 -2.30818 -0.23653 -2.36245 1.85163 -2.65865 0.50468 0.88854 -2.23131 -3.12219 0.02543 -0.00184 -3.13741 3.14042 0.01971 0.02057 -3.10014 -0.01585 3.13876 3.11972 -0.00885 -0.02192 3.13700 3.09883 -0.02543 0.01465 -3.13070 -3.14006 -0.00224 0.00423 -3.13359 3.12835 -0.00948 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.64787 2.60396 2.57568 2.62437 2.63043 2.65611 2.05982 2.63048 2.06336 2.65749 2.06286 2.06135 2.08747 2.60578 2.67348 2.73778 2.68647 2.87464 2.88753 2.08417 2.88452 2.07415 2.07849 2.08866 2.07764 2.67553 2.07965 2.08781 2.68316 2.66060 2.64972 2.64591 2.63046 2.06283 2.63490 2.06074 2.63788 2.06388 2.63433 2.06399 2.06303 2.14413 1.92046 2.21799 2.09461 1.86007 2.32691 2.05603 2.12255 2.10457 2.12047 2.07387 2.08884 2.10620 2.09378 2.08319 2.04469 2.10976 2.12870 1.92022 1.87496 1.98650 1.95970 1.89618 1.82569 2.04536 1.87820 1.95807 1.91472 1.76661 1.97990 1.96159 1.77193 1.95695 1.90791 1.98853 1.93609 1.89923 1.91636 1.95014 1.85381 1.89360 1.92803 1.92209 1.97105 1.93450 1.84421 1.88751 1.90777 1.91843 1.92943 1.89441 1.88999 2.23164 2.10282 2.08126 2.12058 2.08114 2.09844 2.09313 2.09160 2.09640 2.09511 2.09148 2.10300 2.08334 2.09677 2.10468 2.08158 2.09679 2.08240 2.10012 2.10065 -0.02416 -3.11271 3.08262 -0.00593 0.01056 -3.14003 -3.09003 0.04256 0.15833 -3.01992 0.02053 -3.11211 3.09221 -0.04042 -0.14495 -2.92030 3.05979 0.28445 -0.00498 3.13715 3.12775 -0.01330 -0.00828 3.13870 3.13277 -0.00344 0.00553 -3.12696 -3.14141 0.00928 -0.59357 1.49367 -2.77885 -2.35476 1.81497 -0.23807 2.27639 -1.19946 -1.86095 0.94638 0.23510 3.04243 2.81373 -1.54114 0.65214 1.40346 -0.72575 -2.83344 -0.65316 -2.78237 1.39313 -2.75829 1.39568 -0.71200 2.73865 0.63676 -1.45964 -1.54683 2.63446 0.53806 0.57120 -1.53070 2.65609 2.64896 -1.51319 0.56434 -1.52703 0.59400 2.67153 0.62324 2.74427 -1.46138 -0.19370 1.88355 -2.30821 -0.23650 -2.36243 1.85165 -2.65866 0.50467 0.88852 -2.23133 -3.12219 0.02543 -0.00184 -3.13741 3.14042 0.01971 0.02057 -3.10014 -0.01585 3.13876 3.11972 -0.00885 -0.02192 3.13700 3.09883 -0.02543 0.01465 -3.13070 -3.14006 -0.00224 0.00423 -3.13359 3.12835 -0.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000180 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.458900e-10 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 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4012 1.378 1.363 1.3888 1.392 1.4056 1.09 1.392 1.0919 1.4063 1.0916 1.0908 1.1046 1.3789 1.4147 1.4488 1.4216 1.5212 1.528 1.1029 1.5264 1.0976 1.0999 1.1053 1.0994 1.4158 1.1005 1.1048 1.4199 1.4079 1.4022 1.4002 1.392 1.0916 1.3943 1.0905 1.3959 1.0922 1.394 1.0922 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 122.8497 110.0343 127.0817 120.0121 106.5739 133.322 117.8018 121.6134 120.5828 121.4941 118.8241 119.6819 120.6766 119.9649 119.3577 117.152 120.8803 121.9657 110.0204 107.4276 113.8179 112.2822 108.643 104.6041 117.1903 107.613 112.1889 109.7056 101.2195 113.44 112.3905 101.5238 112.1251 109.3154 113.9343 110.9296 108.8178 109.7997 111.7344 106.2156 108.4953 110.4678 110.1278 112.9331 110.8387 105.6652 108.1462 109.3072 109.9182 110.5484 108.5414 108.2884 127.8636 120.4825 119.2476 121.5003 119.2405 120.2319 119.9274 119.8399 120.1151 120.041 119.8331 120.493 119.3667 120.136 120.5895 119.2656 120.1375 119.313 120.3283 120.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 7 4 8 4 8 7 28 7 28 5 9 5 9 6 10 6 10 1 11 1 11 14 14 14 1 1 1 2 28 2 28 2 28 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0275844066 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999995 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5.186200 4.596444 2.764105 2.039077 2.319977 3.104283 4.472693 3.268085 3.354290 4.707428 4.829018 5.252541 4.028031 2.552369 5.791136 4.610848 4.172558 0.000000 2.239110 1.391962 2.553191 3.752656 4.141628 3.562041 1.448772 2.916628 4.680997 5.230879 4.386557 2.147496 2.297302 3.596896 4.562832 4.526794 3.786330 5.105125 4.377783 5.466395 5.382372 4.259779 6.173926 4.742714 5.199701 2.265838 0.000000 3.606265 2.515073 3.224568 4.597696 5.269034 4.880490 2.480051 3.103055 5.349719 6.355338 5.756429 2.900134 2.846997 4.054847 4.656015 5.275649 4.180757 5.385565 4.146103 5.525747 6.102362 5.257082 6.361117 4.968958 5.819681 3.605708 1.407929 0.000000 4.634839 3.711161 4.493888 5.860719 6.479076 5.969401 3.021010 4.320125 6.611921 7.568161 6.757477 2.931758 3.363768 4.205856 4.739797 5.608497 4.005070 5.799295 4.151532 5.395013 6.246361 5.748946 6.707609 5.595655 6.303339 4.322358 2.424341 1.402170 0.000000 4.304925 3.049497 3.258594 4.605217 5.509693 5.406358 3.615990 2.806073 5.151207 6.542029 6.370091 4.220826 3.676894 4.938474 5.233027 6.102651 5.263631 5.744585 4.562986 6.177396 7.024686 6.121771 6.626353 5.101557 6.366825 4.592482 2.450048 1.400153 2.417543 0.000000 5.939388 4.903332 5.482138 6.884775 7.648830 7.251365 4.348609 5.082156 7.516476 8.731343 8.081609 4.252531 4.454932 5.176441 5.377760 6.658278 4.975750 6.493802 4.573603 5.939988 7.262532 6.935569 7.272859 6.259488 7.218745 5.680172 3.701213 2.422631 1.391979 2.787040 0.000000 4.637738 3.970101 4.932954 6.215957 6.657963 5.982055 2.831990 4.931590 7.049116 7.732895 6.652232 2.353217 3.375011 3.973826 4.723003 5.334338 3.513572 5.902841 4.321167 5.238515 5.823432 5.452647 6.829201 5.882240 6.235933 4.086778 2.649899 2.164471 1.091605 3.408805 2.154376 0.000000 5.688221 4.424465 4.523691 5.852434 6.848137 6.797853 4.785196 3.873826 6.268207 7.859676 7.763906 5.226334 4.706557 5.798765 5.833027 7.091610 6.042864 6.463679 4.967177 6.673535 7.952980 7.257779 7.218144 5.842344 7.290309 5.891922 3.719008 2.421495 2.784835 1.394327 2.407746 3.876365 0.000000 4.034126 2.800434 2.717399 3.920172 4.871452 4.941707 3.872834 2.288391 4.389246 5.842303 5.934111 4.683324 3.891730 5.241839 5.541742 6.202005 5.737865 5.769898 4.972121 6.570014 7.210152 6.113909 6.647227 4.978439 6.318381 4.578023 2.694040 2.162951 3.408559 1.090495 3.877030 4.313988 2.155494 0.000000 6.390211 5.199549 5.501209 6.887835 7.815685 7.616289 5.089875 4.904177 7.373085 8.866664 8.531146 5.248570 5.038920 5.908461 5.903396 7.343887 5.927107 6.813308 4.976338 6.569431 8.065665 7.622214 7.526130 6.384310 7.682247 6.357036 4.214071 2.806382 2.420356 2.421924 1.395907 3.407150 1.394026 3.406720 0.000000 6.782471 5.831854 6.471359 7.865336 8.585352 8.117197 5.036264 6.090405 8.511888 9.669885 8.896037 4.727500 5.147232 5.646946 5.803572 7.157930 5.267631 7.065100 5.013572 6.189067 7.627853 7.509086 7.782389 6.964568 7.795875 6.386918 4.572420 3.408141 2.149761 3.879165 1.092156 2.470748 3.400813 4.969097 2.161521 0.000000 6.385018 5.101279 4.974225 6.193943 7.276999 7.381423 5.698485 4.214768 6.458153 8.224992 8.373678 6.232439 5.528558 6.635696 6.535530 7.861510 6.979932 7.007118 5.635900 7.399006 8.767971 8.030578 7.681523 6.274166 7.906832 6.719595 4.597722 3.406425 3.877013 2.150828 3.401152 4.968561 1.092218 2.470888 2.159896 4.308529 0.000000 7.477715 6.272489 6.499109 7.868908 8.848488 8.692582 6.152523 5.822891 8.283577 9.886099 9.615515 6.265201 6.031845 6.809452 6.652417 8.268255 6.802203 7.581593 5.655862 7.235525 8.953036 8.615211 8.199170 7.161805 8.548859 7.438758 5.305763 3.898090 3.410002 3.411772 2.163195 4.307926 2.161821 4.307640 1.091711 2.495494 2.494178 0.000000 C17H17NO3 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 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7864,-2.1661,-.4739;-1.5975,-1.0762,-.1309;-2.8232,-1.2896,.4862;-3.1932,-2.616,.7681;-2.3676,-3.687,.438;-1.1338,-3.4714,-.2014;.373,-.32,-1.0514;-3.4869,-.4629,.7397;-4.1515,-2.8026,1.2569;-2.6786,-4.7071,.671;-.4768,-4.2958,-.4817;.6235,.06,-2.0579;1.3042,.1212,-.135;2.6453,.2584,-.5863;3.3694,1.1701,.3926;3.4416,-1.0365,-.4314;2.6521,.6343,-1.6232;3.6962,.2018,1.5265;2.7497,2.0224,.6996;4.2887,1.5505,-.0763;4.2938,-1.0384,-1.1352;2.8218,-1.9221,-.6319;4.6003,.486,2.0859;2.8562,.1355,2.2411;3.9044,-1.0584,.9065;.3259,-1.7317,-1.131;-.9464,.0642,-.5925;-1.2314,1.4075,-.2818;-.9153,2.4078,-1.2121;-1.7997,1.7698,.9455;-1.1669,3.7446,-.9166;-.4755,2.1376,-2.174;-2.0687,3.1094,1.2236;-2.0149,1.0065,1.694;-1.7529,4.1032,.2985;-.9127,4.5124,-1.6505;-2.5161,3.376,2.1837;-1.9584,5.1516,.5233; 0.3326778 0.3034427 0.1813662 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= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 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 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= 398 398 398 398 398 MxSgAt= 38 MxSgA2= 38. 1 4.47850768e-02 1.42049342e+00 -6.58381857e-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 6 6 6 6 6 6 6 1 1 1 1 1 8 6 6 6 1 6 1 1 1 1 1 1 8 8 7 6 6 6 6 1 6 1 6 1 1 1 0.000005053 -0.000031191 -0.000006683 0.000019121 0.000010074 -0.000015286 0.000001395 0.000006394 0.000007017 -0.000012324 0.000005518 0.000005946 0.000023287 -0.000002688 -0.000008731 -0.000007302 0.000007495 0.000006938 0.000020239 0.000044782 -0.000009268 -0.000003855 -0.000014916 0.000004146 0.000002325 -0.000002235 0.000000919 0.000001752 -0.000002515 0.000002197 -0.000002285 -0.000001146 0.000001757 0.000015913 -0.000032205 -0.000029506 -0.000023866 -0.000022138 -0.000012178 -0.000006962 0.000017193 -0.000012913 0.000004778 -0.000004198 -0.000004134 0.000002061 -0.000021648 0.000037181 0.000012205 0.000015329 -0.000003366 -0.000003422 -0.000011355 -0.000005946 -0.000003418 0.000007910 0.000001417 0.000013061 0.000001860 -0.000005585 -0.000006745 -0.000008652 0.000003435 -0.000015800 -0.000002619 -0.000006508 0.000004725 0.000003689 -0.000000962 0.000002068 0.000004444 -0.000002275 -0.000009010 0.000020391 -0.000031213 -0.000007837 -0.000043445 0.000021269 -0.000014233 0.000016877 0.000039664 -0.000001016 0.000000853 -0.000002557 0.000024374 0.000022949 -0.000002676 -0.000021383 -0.000003983 0.000007216 0.000001672 -0.000006388 -0.000003711 -0.000025304 0.000006840 0.000018546 -0.000003820 0.000008091 -0.000000810 0.000007700 0.000007281 -0.000001783 0.000007564 0.000002893 0.000006836 -0.000002059 -0.000000082 0.000001263 0.000001400 -0.000000855 0.000001091 -0.000000051 0.000001397 -0.000000749 0.000044782 0.000013820 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -937.482751131509 -937.482755341286 -0.000004209777 -937.482755611959 -0.000000270673 -937.482755619195 -0.000000007236 -937.482755621809 -0.000000002614 -937.482755621960 -0.000000000151 -937.482755621974 -0.000000000015 -937.482755622 7 9.279756903739e+02 -5.531598981851e+03 1.990258610828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145393226 LenY= 3145232785 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT15806.400S 2026-01-23T10:33:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 0.189107 0.185575 -0.132071 -0.039161 -0.040888 -0.121289 0.455801 0.026571 0.036716 0.037811 0.033862 0.049516 -0.362684 -0.037420 -0.056669 0.272612 0.058325 0.205517 0.059239 0.060588 0.035266 0.032844 0.038932 0.030377 -0.466276 -0.338008 -0.323689 0.162059 -0.067643 -0.069649 -0.033538 0.030528 -0.037089 0.031727 -0.029709 0.041958 0.041753 0.039101 -0.00000 -19.30705 -19.28411 -19.25484 -14.48803 -10.45210 -10.36337 -10.36004 -10.35609 -10.35101 -10.34098 -10.34033 -10.31141 -10.31127 -10.31016 -10.31014 -10.30964 -10.30956 -10.30601 -10.30505 -10.30403 -10.30079 -1.22454 -1.15310 -1.12786 -1.05988 -0.96221 -0.95022 -0.89050 -0.86337 -0.84928 -0.84823 -0.83901 -0.82809 -0.76262 -0.73980 -0.72555 -0.70951 -0.68920 -0.68542 -0.67938 -0.64160 -0.63570 -0.62124 -0.61800 -0.59338 -0.58704 -0.56600 -0.55551 -0.54972 -0.53808 -0.53720 -0.52871 -0.52800 -0.52119 -0.51301 -0.50596 -0.49909 -0.47506 -0.47217 -0.46057 -0.45426 -0.45096 -0.44841 -0.44578 -0.43887 -0.43037 -0.42500 -0.41706 -0.40684 -0.37580 -0.34536 -0.34257 -0.33374 -0.32328 -0.27396 0.04135 0.04991 0.06415 0.07920 0.13250 0.14435 0.15285 0.16076 0.17304 0.17965 0.18547 0.19295 0.19542 0.20551 0.20786 0.21353 0.21800 0.21975 0.22326 0.22815 0.23586 0.23798 0.24300 0.24808 0.25076 0.26331 0.26938 0.27500 0.29049 0.31037 0.32101 0.33106 0.33814 0.35432 0.35759 0.35939 0.36496 0.37601 0.37771 0.38589 0.39844 0.40725 0.41263 0.42881 0.44471 0.46759 0.48595 0.48969 0.49174 0.50160 0.51778 0.52253 0.52531 0.53048 0.54081 0.54456 0.54977 0.55307 0.56165 0.56686 0.57212 0.57576 0.58190 0.59207 0.59803 0.60876 0.61667 0.62417 0.62924 0.63453 0.64075 0.64894 0.66354 0.66839 0.67326 0.67700 0.68922 0.69304 0.69844 0.70837 0.71947 0.72233 0.72669 0.72979 0.73354 0.73981 0.74394 0.74689 0.75195 0.75431 0.75730 0.76106 0.76428 0.77629 0.78209 0.78647 0.79329 0.79655 0.79908 0.80391 0.81329 0.82030 0.82514 0.82734 0.83293 0.83571 0.85013 0.86663 0.87194 0.88625 0.89724 0.91264 0.91719 0.92278 0.94617 0.96739 0.99550 1.00588 1.02060 1.02767 1.03518 1.04735 1.07907 1.10684 1.12641 1.14705 1.15627 1.17037 1.19399 1.19658 1.21525 1.24286 1.24662 1.27214 1.27806 1.29019 1.29683 1.30594 1.32521 1.33170 1.34053 1.35119 1.35669 1.36281 1.37223 1.37861 1.39069 1.39392 1.41525 1.42158 1.42905 1.47031 1.47440 1.49507 1.50946 1.57045 1.57195 1.57758 1.60859 1.62592 1.63310 1.65332 1.68502 1.70832 1.73054 1.74611 1.75086 1.76721 1.77387 1.78379 1.78644 1.79408 1.79929 1.80979 1.81392 1.81482 1.81928 1.82806 1.82959 1.83428 1.83788 1.84618 1.85539 1.85796 1.86846 1.87128 1.87613 1.88615 1.89237 1.90158 1.90588 1.91355 1.91926 1.92104 1.92304 1.93658 1.94055 1.94496 1.96406 1.97255 1.98664 1.99645 2.00205 2.01789 2.02870 2.03847 2.04637 2.05817 2.06802 2.07122 2.07495 2.08171 2.08886 2.09447 2.10223 2.11860 2.12942 2.15321 2.15971 2.16881 2.18234 2.20109 2.21597 2.22337 2.23113 2.23695 2.24476 2.26087 2.26444 2.29529 2.31373 2.31911 2.32802 2.35031 2.36112 2.36792 2.37766 2.38535 2.38947 2.39655 2.40638 2.40660 2.43261 2.43427 2.45256 2.47323 2.48874 2.53466 2.55851 2.57237 2.60644 2.61224 2.61871 2.66830 2.67011 2.67607 2.69840 2.70362 2.71223 2.72975 2.75744 2.77622 2.80916 2.81243 2.82070 2.82548 2.83641 2.84600 2.85040 2.86954 2.89302 2.89783 2.90656 2.92784 2.94118 2.95922 2.96345 2.97994 3.00063 3.01426 3.03831 3.05051 3.09108 3.10460 3.12544 3.13512 3.14946 3.16330 3.17956 3.19068 3.20183 3.20932 3.26123 3.32137 3.34913 3.38662 3.39754 3.46753 3.51692 3.57001 3.60859 3.64661 3.74468 3.82119 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 0.189172 0.185654 -0.132133 -0.039130 -0.040873 -0.121204 0.455516 0.026617 0.036734 0.037840 0.033861 0.049568 -0.362700 -0.037599 -0.055985 0.273304 0.058084 0.205313 0.059120 0.060606 0.035272 0.032523 0.038969 0.030317 -0.466286 -0.338339 -0.323647 0.162287 -0.067610 -0.069931 -0.033521 0.030517 -0.037057 0.031729 -0.029763 0.041951 0.041739 0.039088 -0.00000 6.17176739e-02 1.40432131e+00 -6.71410039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1569 3.5694 -1.7066 3.9595 -119.9629 -113.5382 -117.1731 7.0487 -11.8160 0.3811 -3.0715 3.3532 -0.2817 7.0487 -11.8160 0.3811 26.0037 7.6412 -6.0190 -13.1552 26.1361 3.2114 15.1655 19.4901 -1.6764 8.8560 -3948.9754 -3269.9319 -643.2674 173.4836 -137.6100 -39.3398 -16.3564 -0.4573 5.0343 -1278.1018 -743.5917 -718.6306 43.1374 -62.8593 -14.7565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -937.4827556 5.306E-9 7.221E-6 -2.375635,2.5956024,-0.2199674,5.2133355,-8.7760549,0.206398 C01 [X(C17H17N1O3)] 0.0482131 1.4064964 -0.6679538 -0.000001245 0.000012874 -0.000001900 -0.000000830 -0.000008492 0.000014496 -0.000003893 0.000000023 -0.000003691 0.000003723 -0.000003042 0.000002561 -0.000006645 0.000003091 0.000004474 -0.000000570 -0.000003407 -0.000001107 0.000019794 -0.000001737 0.000024277 0.000002865 0.000004963 0.000001451 -0.000000140 0.000001799 0.000003730 -0.000000724 0.000001115 0.000002343 -0.000000738 0.000000382 0.000000406 -0.000013900 0.000010272 0.000000258 -0.000019577 0.000032689 -0.000017989 0.000009455 -0.000027914 0.000001143 -0.000002311 0.000002828 0.000001672 -0.000007068 0.000002207 -0.000012742 -0.000004170 -0.000004484 -0.000002544 0.000004453 -0.000007042 -0.000004026 0.000002328 -0.000002192 -0.000003635 -0.000002639 -0.000001026 -0.000002466 0.000000194 0.000004494 -0.000005201 0.000007032 0.000002280 0.000000810 -0.000000010 -0.000001408 -0.000003043 0.000000031 -0.000000470 -0.000001676 0.000006017 -0.000000340 0.000005914 0.000001187 -0.000005845 -0.000002378 -0.000001555 -0.000008533 -0.000016741 0.000000999 0.000003675 0.000013403 -0.000006916 -0.000003048 -0.000000246 0.000005798 -0.000000331 -0.000001110 0.000000765 0.000000637 0.000000405 0.000005219 -0.000001916 -0.000003474 0.000002861 -0.000001879 0.000000251 -0.000001138 -0.000001472 0.000002067 -0.000001364 -0.000000507 0.000000354 -0.000000767 0.000000025 0.000000113 0.000002527 0.000001812 0.000001841 0.000000951 -0.000000080 0.000001999 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7647,-2.172,-.4796;-1.5869,-1.0911,-.1346;-2.8108,-1.3181,.4812;-3.1677,-2.6488,.7597;-2.3314,-3.7107,.4274;-1.0994,-3.4813,-.2106;.3767,-.3131,-1.0518;-3.4828,-.4987,.7362;-4.1245,-2.8461,1.2474;-2.6324,-4.7345,.6578;-.434,-4.2985,-.4924;.624,.0718,-2.0573;1.3028,.1351,-.1338;2.6428,.2867,-.5839;3.3572,1.2031,.3978;3.4518,-1.0006,-.4316;2.6465,.6651,-1.6198;3.6928,.2354,1.5296;2.7288,2.0485,.7064;4.2729,1.5938,-.0696;4.3045,-.9923,-1.1348;2.8409,-1.8919,-.6346;4.5937,.5272,2.0902;2.853,.159,2.2434;3.9139,-1.0212,.9066;.3437,-1.725,-1.135;-.9468,.0568,-.5929;-1.2453,1.3965,-.2791;-.9385,2.4022,-1.2068;-1.8179,1.7502,.9486;-1.2036,3.7356,-.9083;-.4954,2.1387,-2.169;-2.1005,3.0863,1.2298;-2.0261,.983,1.6951;-1.7939,4.0855,.3074;-.9565,4.5077,-1.6401;-2.5511,3.3461,2.1902;-2.0099,5.1313,.5345; Gaussian 16 GINC-BERON03 GRUFOR coments ES64L-G16RevC.02 108 C1[X(C17H17NO3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7647,-2.172,-.4796;-1.5869,-1.0911,-.1346;-2.8108,-1.3181,.4812;-3.1677,-2.6488,.7597;-2.3314,-3.7107,.4274;-1.0994,-3.4813,-.2106;.3767,-.3131,-1.0518;-3.4828,-.4987,.7362;-4.1245,-2.8461,1.2474;-2.6324,-4.7345,.6578;-.434,-4.2985,-.4924;.624,.0718,-2.0573;1.3028,.1351,-.1338;2.6428,.2867,-.5839;3.3572,1.2031,.3978;3.4518,-1.0006,-.4316;2.6465,.6651,-1.6198;3.6928,.2354,1.5296;2.7288,2.0485,.7064;4.2729,1.5938,-.0696;4.3045,-.9923,-1.1348;2.8409,-1.8919,-.6346;4.5937,.5272,2.0902;2.853,.159,2.2434;3.9139,-1.0212,.9066;.3437,-1.725,-1.135;-.9468,.0568,-.5929;-1.2453,1.3965,-.2791;-.9385,2.4022,-1.2068;-1.8179,1.7502,.9486;-1.2036,3.7356,-.9083;-.4954,2.1387,-2.169;-2.1005,3.0863,1.2298;-2.0261,.983,1.6951;-1.7939,4.0855,.3074;-.9565,4.5077,-1.6401;-2.5511,3.3461,2.1902;-2.0099,5.1313,.5345; coments 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "S_3.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 1 2 2 3 3 4 4 5 5 6 7 7 7 7 13 14 14 14 15 15 15 16 16 16 18 18 18 27 28 28 29 29 30 30 31 31 33 33 35 2 6 26 3 27 4 8 5 9 6 10 11 12 13 26 27 14 15 16 17 18 19 20 21 22 25 23 24 25 28 29 30 31 32 33 34 35 36 35 37 38 1.4012 1.378 1.363 1.3888 1.392 1.4056 1.09 1.392 1.0919 1.4063 1.0916 1.0908 1.1046 1.3789 1.4147 1.4488 1.4216 1.5212 1.528 1.1029 1.5264 1.0976 1.0999 1.1053 1.0994 1.4158 1.1005 1.1048 1.4199 1.4079 1.4022 1.4002 1.392 1.0916 1.3943 1.0905 1.3959 1.0922 1.394 1.0922 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 13 13 26 7 13 13 13 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 15 15 15 23 23 24 16 1 2 2 7 27 27 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 6 26 26 3 27 27 4 8 8 5 9 9 6 10 10 5 11 11 13 26 27 26 27 27 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 18 7 7 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 122.8497 110.0343 127.0817 120.0121 106.5739 133.322 117.8018 121.6134 120.5828 121.4941 118.8241 119.6819 120.6766 119.9649 119.3577 117.152 120.8803 121.9657 110.0204 107.4276 113.8179 112.2822 108.643 104.6041 117.1903 107.613 112.1889 109.7056 101.2195 113.44 112.3905 101.5238 112.1251 109.3154 113.9343 110.9296 108.8178 109.7997 111.7344 106.2156 108.4953 110.4678 110.1278 112.9331 110.8387 105.6652 108.1462 109.3072 109.9182 110.5484 108.5414 108.2884 127.8636 120.4825 119.2476 121.5003 119.2405 120.2319 119.9274 119.8399 120.1151 120.041 119.8331 120.493 119.3667 120.136 120.5895 119.2656 120.1375 119.313 120.3283 120.3584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 26 26 2 2 26 26 2 6 1 1 27 27 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 12 26 27 12 13 27 12 12 13 13 26 26 7 7 7 13 13 13 16 16 16 17 17 17 13 13 13 15 15 15 17 17 17 14 14 14 19 19 19 20 20 20 14 21 22 15 23 24 2 2 7 7 27 27 30 30 27 27 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 6 6 6 6 26 26 3 3 3 3 27 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 26 26 26 27 27 27 27 27 27 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 27 3 27 5 11 5 11 7 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-0.1053 -179.7602 179.933 1.1295 1.1786 -177.6249 -0.9083 179.838 178.7469 -0.5068 -1.2559 179.7367 177.5501 -1.4573 0.8396 -179.3761 -179.9124 -0.1282 0.2426 -179.5416 179.2413 -0.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00087 0.00189 0.00359 0.00484 0.00554 0.00699 0.01595 0.01702 0.01760 0.01790 0.01833 0.01915 0.02044 0.02141 0.02330 0.02408 0.02472 0.02499 0.02524 0.02594 0.02638 0.02709 0.03000 0.03052 0.03081 0.03122 0.03996 0.04691 0.04832 0.05192 0.05557 0.05623 0.06035 0.06561 0.07929 0.08319 0.08589 0.09471 0.10111 0.10478 0.10536 0.10646 0.10829 0.10856 0.11088 0.11391 0.11672 0.11845 0.12132 0.12184 0.12531 0.13276 0.15980 0.17614 0.17947 0.19109 0.19232 0.19339 0.19542 0.20406 0.21525 0.22295 0.22947 0.23681 0.24334 0.24770 0.25972 0.27076 0.27540 0.30218 0.30299 0.30685 0.31642 0.32138 0.32509 0.32917 0.33501 0.33740 0.34118 0.34478 0.35094 0.35739 0.36162 0.36357 0.36398 0.36440 0.36504 0.36583 0.36697 0.36816 0.36878 0.37069 0.38098 0.38204 0.39394 0.39790 0.42610 0.42980 0.43914 0.46717 0.47616 0.48451 0.48900 0.49397 0.50037 0.52960 0.53317 Angle between quadratic step and forces= 73.42 degrees. 1 2 0.00131891 0.00000099 0.00000064 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.64787 2.60396 2.57568 2.62437 2.63043 2.65611 2.05982 2.63048 2.06336 2.65749 2.06286 2.06135 2.08747 2.60578 2.67348 2.73778 2.68647 2.87464 2.88753 2.08417 2.88452 2.07415 2.07849 2.08866 2.07764 2.67553 2.07965 2.08781 2.68316 2.66060 2.64972 2.64591 2.63046 2.06283 2.63490 2.06074 2.63788 2.06388 2.63433 2.06399 2.06303 2.14413 1.92046 2.21799 2.09461 1.86007 2.32691 2.05603 2.12255 2.10457 2.12047 2.07387 2.08884 2.10620 2.09378 2.08319 2.04469 2.10976 2.12870 1.92022 1.87496 1.98650 1.95969 1.89618 1.82569 2.04536 1.87820 1.95807 1.91472 1.76661 1.97990 1.96158 1.77193 1.95695 1.90791 1.98853 1.93609 1.89923 1.91637 1.95013 1.85381 1.89360 1.92803 1.92209 1.97105 1.93450 1.84421 1.88751 1.90777 1.91843 1.92943 1.89440 1.88999 2.23164 2.10282 2.08126 2.12058 2.08114 2.09844 2.09313 2.09160 2.09640 2.09511 2.09148 2.10300 2.08334 2.09677 2.10468 2.08158 2.09679 2.08240 2.10012 2.10065 -0.02416 -3.11271 3.08262 -0.00593 0.01056 -3.14003 -3.09003 0.04256 0.15834 -3.01991 0.02053 -3.11211 3.09221 -0.04043 -0.14496 -2.92030 3.05978 0.28445 -0.00498 3.13715 3.12776 -0.01330 -0.00828 3.13870 3.13277 -0.00344 0.00553 -3.12696 -3.14141 0.00928 -0.59359 1.49365 -2.77887 -2.35478 1.81495 -0.23809 2.27641 -1.19945 -1.86093 0.94640 0.23512 3.04245 2.81369 -1.54119 0.65209 1.40346 -0.72575 -2.83344 -0.65316 -2.78236 1.39313 -2.75829 1.39569 -0.71200 2.73864 0.63674 -1.45965 -1.54684 2.63445 0.53805 0.57118 -1.53071 2.65608 2.64897 -1.51318 0.56436 -1.52703 0.59401 2.67154 0.62325 2.74428 -1.46137 -0.19368 1.88358 -2.30818 -0.23653 -2.36245 1.85163 -2.65865 0.50468 0.88854 -2.23131 -3.12219 0.02543 -0.00184 -3.13741 3.14042 0.01971 0.02057 -3.10014 -0.01585 3.13876 3.11972 -0.00885 -0.02192 3.13700 3.09883 -0.02543 0.01465 -3.13070 -3.14006 -0.00224 0.00423 -3.13359 3.12835 -0.00948 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 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-0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00006 -0.00015 0.00005 0.00005 -0.00003 0.00000 -0.00013 0.00032 -0.00009 -0.00005 0.00004 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00018 0.00019 0.00003 0.00000 0.00001 -0.00005 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00002 -0.00018 -0.00021 0.00006 0.00003 -0.00010 -0.00013 0.00006 -0.00007 0.00020 0.00007 -0.00006 -0.00003 -0.00003 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00007 0.00018 0.00021 0.00037 0.00028 0.00021 -0.00019 -0.00008 -0.00023 -0.00012 -0.00016 -0.00005 0.00178 0.00180 0.00188 0.00022 0.00021 0.00023 -0.00006 -0.00007 -0.00005 0.00003 0.00002 0.00004 0.00020 0.00020 0.00014 0.00015 0.00015 0.00008 0.00013 0.00013 0.00007 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00008 -0.00027 -0.00029 0.00003 0.00003 0.00002 0.00023 0.00017 0.00008 0.00002 -0.00008 -0.00015 -0.00002 -0.00009 0.00007 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00008 0.00008 0.00002 0.00000 0.00008 0.00007 0.00003 0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00006 -0.00015 0.00005 0.00005 -0.00003 0.00000 -0.00013 0.00032 -0.00009 -0.00005 0.00004 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00018 0.00019 0.00003 0.00000 0.00001 -0.00005 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00002 -0.00018 -0.00021 0.00006 0.00003 -0.00010 -0.00013 0.00006 -0.00007 0.00020 0.00007 -0.00006 -0.00003 -0.00003 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00007 0.00018 0.00021 0.00037 0.00028 0.00021 -0.00019 -0.00008 -0.00023 -0.00012 -0.00016 -0.00005 0.00178 0.00180 0.00188 0.00022 0.00021 0.00023 -0.00006 -0.00007 -0.00005 0.00003 0.00002 0.00004 0.00020 0.00020 0.00014 0.00015 0.00015 0.00008 0.00013 0.00013 0.00007 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00008 -0.00027 -0.00029 0.00003 0.00003 0.00002 0.00023 0.00017 0.00008 0.00002 -0.00008 -0.00015 -0.00002 -0.00009 0.00007 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00008 0.00008 0.00002 0.00000 0.00008 0.00007 0.00003 0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00002 0.00000 2.64785 2.60397 2.57569 2.62436 2.63041 2.65611 2.05982 2.63047 2.06337 2.65751 2.06286 2.06135 2.08748 2.60572 2.67352 2.73777 2.68649 2.87465 2.88751 2.08418 2.88453 2.07414 2.07848 2.08867 2.07761 2.67556 2.07965 2.08781 2.68315 2.66060 2.64972 2.64589 2.63046 2.06285 2.63489 2.06074 2.63788 2.06388 2.63433 2.06399 2.06303 2.14410 1.92048 2.21801 2.09465 1.86005 2.32687 2.05601 2.12251 2.10463 2.12046 2.07387 2.08885 2.10622 2.09378 2.08318 2.04469 2.10976 2.12870 1.92023 1.87502 1.98635 1.95974 1.89623 1.82566 2.04536 1.87807 1.95838 1.91463 1.76656 1.97994 1.96152 1.77193 1.95694 1.90792 1.98854 1.93609 1.89922 1.91618 1.95032 1.85384 1.89360 1.92804 1.92204 1.97105 1.93449 1.84420 1.88750 1.90779 1.91843 1.92940 1.89443 1.89005 2.23163 2.10281 2.08124 2.12059 2.08116 2.09843 2.09312 2.09161 2.09639 2.09511 2.09150 2.10299 2.08335 2.09677 2.10469 2.08159 2.09678 2.08241 2.10013 2.10064 -0.02418 -3.11261 3.08257 -0.00586 0.01054 -3.14005 -3.09002 0.04258 0.15817 -3.02012 0.02059 -3.11208 3.09212 -0.04056 -0.14491 -2.92037 3.05998 0.28452 -0.00504 3.13712 3.12773 -0.01330 -0.00826 3.13872 3.13276 -0.00344 0.00556 -3.12694 -3.14140 0.00929 -0.59352 1.49384 -2.77866 -2.35442 1.81523 -0.23788 2.27622 -1.19952 -1.86116 0.94627 0.23495 3.04239 2.81546 -1.53939 0.65397 1.40367 -0.72554 -2.83322 -0.65321 -2.78243 1.39308 -2.75826 1.39571 -0.71196 2.73884 0.63694 -1.45952 -1.54669 2.63460 0.53813 0.57132 -1.53058 2.65614 2.64902 -1.51314 0.56439 -1.52698 0.59404 2.67157 0.62329 2.74431 -1.46135 -0.19376 1.88331 -2.30848 -0.23650 -2.36242 1.85165 -2.65842 0.50485 0.88862 -2.23129 -3.12226 0.02528 -0.00186 -3.13750 3.14049 0.01972 0.02058 -3.10019 -0.01585 3.13877 3.11980 -0.00877 -0.02190 3.13700 3.09892 -0.02537 0.01468 -3.13070 -3.14004 -0.00224 0.00420 -3.13360 3.12833 -0.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006534 0.001319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.818063e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 400 A 379 A 379 644 400 75 75 1675.9095087568 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0275837305 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.401193 0.000000 2.416323 1.388756 0.000000 2.745460 2.392715 1.405555 0.000000 2.375929 2.780795 2.440783 1.391988 0.000000 1.377957 2.440648 2.843778 2.431605 1.406285 0.000000 2.255124 2.302637 3.676960 4.615136 4.589749 3.594991 0.000000 3.415576 2.168810 1.090008 2.173173 3.426146 3.933635 4.257592 0.000000 3.837317 3.380732 2.155836 1.091886 2.152927 3.417692 5.653569 2.486653 0.000000 3.368689 3.872349 3.425567 2.155728 1.091617 2.162057 5.614744 4.321031 2.477905 0.000000 2.152108 3.427047 3.934428 3.429668 2.189008 1.090818 4.105272 5.024278 4.330837 2.519103 0.000000 3.074421 3.152289 4.491463 5.451019 5.405164 4.359466 1.104642 4.999466 6.479415 6.409017 4.761044 0.000000 3.117172 3.139093 4.405867 5.341694 5.320972 4.342197 1.378920 4.905177 6.344348 6.310663 4.775074 2.040739 0.000000 4.203188 4.471027 5.783671 6.647074 6.460987 5.323596 2.390381 6.315219 7.678772 7.387853 5.522526 2.508506 1.421618 0.000000 5.399200 5.476377 6.663877 7.585664 7.517113 6.494245 3.644708 7.056617 8.549472 8.437845 6.740419 3.844180 2.375657 1.521192 0.000000 4.376498 5.048277 6.336735 6.924874 6.444256 5.188081 3.211538 7.050157 7.976552 7.221196 5.096979 3.433625 2.448793 1.528017 2.356560 0.000000 4.581042 4.817890 6.174928 7.102771 6.936815 5.762887 2.536111 6.668885 8.148394 7.887320 5.949635 2.152720 2.072372 1.102895 2.205710 2.198884 0.000000 5.449936 5.692460 6.768230 7.481835 7.285446 6.309292 4.238054 7.256537 8.407463 8.091186 6.455609 4.723317 2.913539 2.360453 1.526422 2.330627 3.346287 0.000000 5.605718 5.402752 6.486289 7.538985 7.671545 6.787862 3.768470 6.713655 8.439059 8.645998 7.191997 3.996970 2.529969 2.185501 1.097593 3.333904 2.707727 2.212250 0.000000 6.302975 6.445976 7.678659 8.605270 8.485450 7.391810 4.447707 8.073372 9.589804 9.394657 7.553362 4.425186 3.309637 2.151887 1.099887 2.745250 2.431190 2.176967 1.786972 0.000000 5.245725 5.976489 7.303730 7.884575 7.339293 6.020863 3.986964 8.024095 8.953146 8.083106 5.813457 3.940742 3.359004 2.168091 2.840151 1.105272 2.393989 2.996724 3.888393 2.797130 0.000000 3.619825 4.527335 5.789289 6.214548 5.584720 4.269896 2.956188 6.618874 7.278006 6.301378 4.066570 3.285555 2.593241 2.188104 3.303253 1.099440 2.747119 3.151917 4.163829 3.810514 1.789238 0.000000 6.527040 6.765238 7.798751 8.490981 8.287450 7.333001 5.325593 8.253225 9.385980 9.052774 7.431989 5.759144 3.991222 3.318841 2.202314 3.161847 4.192200 1.100503 2.776181 2.430121 3.576754 4.043327 0.000000 5.092774 5.189440 6.112748 6.806928 6.719441 5.907248 4.148927 6.545720 7.662145 7.519956 6.177245 4.844770 2.838057 2.837931 2.179552 2.976361 3.901644 1.104822 2.438790 3.069979 3.852870 3.533996 1.785799 0.000000 5.013543 5.598919 6.744679 7.267755 6.816697 5.695043 4.104735 7.417104 8.250011 7.530220 5.621582 4.561005 3.039246 2.355353 2.348703 1.415831 3.291265 1.419867 3.296583 2.814271 2.078611 2.069942 2.064075 2.074969 0.000000 1.362990 2.264867 3.567633 4.095444 3.679689 2.453848 1.414742 4.432495 5.186200 4.596444 2.764105 2.039077 2.319977 3.104283 4.472693 3.268085 3.354290 4.707428 4.829018 5.252541 4.028031 2.552369 5.791136 4.610848 4.172558 0.000000 2.239110 1.391962 2.553191 3.752656 4.141628 3.562041 1.448772 2.916628 4.680997 5.230879 4.386557 2.147496 2.297302 3.596896 4.562832 4.526794 3.786330 5.105125 4.377783 5.466395 5.382372 4.259779 6.173926 4.742714 5.199701 2.265838 0.000000 3.606265 2.515073 3.224568 4.597696 5.269034 4.880490 2.480051 3.103055 5.349719 6.355338 5.756429 2.900134 2.846997 4.054847 4.656015 5.275649 4.180757 5.385565 4.146103 5.525747 6.102362 5.257082 6.361117 4.968958 5.819681 3.605708 1.407929 0.000000 4.634839 3.711161 4.493888 5.860719 6.479076 5.969401 3.021010 4.320125 6.611921 7.568161 6.757477 2.931758 3.363768 4.205856 4.739797 5.608497 4.005070 5.799295 4.151532 5.395013 6.246361 5.748946 6.707609 5.595655 6.303339 4.322358 2.424341 1.402170 0.000000 4.304925 3.049497 3.258594 4.605217 5.509693 5.406358 3.615990 2.806073 5.151207 6.542029 6.370091 4.220826 3.676894 4.938474 5.233027 6.102651 5.263631 5.744585 4.562986 6.177396 7.024686 6.121771 6.626353 5.101557 6.366825 4.592482 2.450048 1.400153 2.417543 0.000000 5.939388 4.903332 5.482138 6.884775 7.648830 7.251365 4.348609 5.082156 7.516476 8.731343 8.081609 4.252531 4.454932 5.176441 5.377760 6.658278 4.975750 6.493802 4.573603 5.939988 7.262532 6.935569 7.272859 6.259488 7.218745 5.680172 3.701213 2.422631 1.391979 2.787040 0.000000 4.637738 3.970101 4.932954 6.215957 6.657963 5.982055 2.831990 4.931590 7.049116 7.732895 6.652232 2.353217 3.375011 3.973826 4.723003 5.334338 3.513572 5.902841 4.321167 5.238515 5.823432 5.452647 6.829201 5.882240 6.235933 4.086778 2.649899 2.164471 1.091605 3.408805 2.154376 0.000000 5.688221 4.424465 4.523691 5.852434 6.848137 6.797853 4.785196 3.873826 6.268207 7.859676 7.763906 5.226334 4.706557 5.798765 5.833027 7.091610 6.042864 6.463679 4.967177 6.673535 7.952980 7.257779 7.218144 5.842344 7.290309 5.891922 3.719008 2.421495 2.784835 1.394327 2.407746 3.876365 0.000000 4.034126 2.800434 2.717399 3.920172 4.871452 4.941707 3.872834 2.288391 4.389246 5.842303 5.934111 4.683324 3.891730 5.241839 5.541742 6.202005 5.737865 5.769898 4.972121 6.570014 7.210152 6.113909 6.647227 4.978439 6.318381 4.578023 2.694040 2.162951 3.408559 1.090495 3.877030 4.313988 2.155494 0.000000 6.390211 5.199549 5.501209 6.887835 7.815685 7.616289 5.089875 4.904177 7.373085 8.866664 8.531146 5.248570 5.038920 5.908461 5.903396 7.343887 5.927107 6.813308 4.976338 6.569431 8.065665 7.622214 7.526130 6.384310 7.682247 6.357036 4.214071 2.806382 2.420356 2.421924 1.395907 3.407150 1.394026 3.406720 0.000000 6.782471 5.831854 6.471359 7.865336 8.585352 8.117197 5.036264 6.090405 8.511888 9.669885 8.896037 4.727500 5.147232 5.646946 5.803572 7.157930 5.267631 7.065100 5.013572 6.189067 7.627853 7.509086 7.782389 6.964568 7.795875 6.386918 4.572420 3.408141 2.149761 3.879165 1.092156 2.470748 3.400813 4.969097 2.161521 0.000000 6.385018 5.101279 4.974225 6.193943 7.276999 7.381423 5.698485 4.214768 6.458153 8.224992 8.373678 6.232439 5.528558 6.635696 6.535530 7.861510 6.979932 7.007118 5.635900 7.399006 8.767971 8.030578 7.681523 6.274166 7.906832 6.719595 4.597722 3.406425 3.877013 2.150828 3.401152 4.968561 1.092218 2.470888 2.159896 4.308529 0.000000 7.477715 6.272489 6.499109 7.868908 8.848488 8.692582 6.152523 5.822891 8.283577 9.886099 9.615515 6.265201 6.031845 6.809452 6.652417 8.268255 6.802203 7.581593 5.655862 7.235525 8.953036 8.615211 8.199170 7.161805 8.548859 7.438758 5.305763 3.898090 3.410002 3.411772 2.163195 4.307926 2.161821 4.307640 1.091711 2.495494 2.494178 0.000000 C17H17NO3 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 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7864,-2.1661,-.4739;-1.5975,-1.0762,-.1309;-2.8232,-1.2896,.4862;-3.1932,-2.616,.7681;-2.3676,-3.687,.438;-1.1338,-3.4714,-.2014;.373,-.32,-1.0514;-3.4869,-.4629,.7397;-4.1515,-2.8026,1.2569;-2.6786,-4.7071,.671;-.4768,-4.2958,-.4817;.6235,.06,-2.0579;1.3042,.1212,-.135;2.6453,.2584,-.5863;3.3694,1.1701,.3926;3.4416,-1.0365,-.4314;2.6521,.6343,-1.6232;3.6962,.2018,1.5265;2.7497,2.0224,.6996;4.2887,1.5505,-.0763;4.2938,-1.0384,-1.1352;2.8218,-1.9221,-.6319;4.6003,.486,2.0859;2.8562,.1355,2.2411;3.9044,-1.0584,.9065;.3259,-1.7317,-1.131;-.9464,.0642,-.5925;-1.2314,1.4075,-.2818;-.9153,2.4078,-1.2121;-1.7997,1.7698,.9455;-1.1669,3.7446,-.9166;-.4755,2.1376,-2.174;-2.0687,3.1094,1.2236;-2.0149,1.0065,1.694;-1.7529,4.1032,.2985;-.9127,4.5124,-1.6505;-2.5161,3.376,2.1837;-1.9584,5.1516,.5233; 0.3326778 0.3034427 0.1813662 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 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= 398 398 398 398 398 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -937.482755621968 -937.482755622 1 9.279756870350e+02 -5.531598986706e+03 1.990258619023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145393226 LenY= 3145232785 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11465 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D+02 5.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 7.96D+00 5.47D-01. 114 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.29D-01 5.95D-02. 114 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.62D-03 5.35D-03. 114 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.37D-05 3.18D-04. 114 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 6.73D-08 1.71D-05. 104 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.48D-10 1.32D-06. 33 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.63D-12 1.08D-07. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 8.27D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.90D-15 Solved reduced A of dimension 824 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.805 10.822 325.963 -48.548 -6.237 204.702 190.492 2.252 254.366 -40.243 -4.101 185.583 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT11039.300S 2026-01-23T10:41:23.000 -19.30705 -19.28411 -19.25484 -14.48803 -10.45210 -10.36337 -10.36004 -10.35609 -10.35101 -10.34098 -10.34033 -10.31141 -10.31127 -10.31016 -10.31014 -10.30964 -10.30956 -10.30601 -10.30505 -10.30403 -10.30079 -1.22454 -1.15310 -1.12786 -1.05988 -0.96221 -0.95022 -0.89050 -0.86337 -0.84928 -0.84823 -0.83901 -0.82809 -0.76262 -0.73980 -0.72555 -0.70951 -0.68920 -0.68542 -0.67938 -0.64160 -0.63570 -0.62124 -0.61800 -0.59338 -0.58704 -0.56600 -0.55551 -0.54972 -0.53808 -0.53720 -0.52871 -0.52800 -0.52119 -0.51301 -0.50596 -0.49909 -0.47506 -0.47217 -0.46057 -0.45426 -0.45096 -0.44841 -0.44578 -0.43887 -0.43037 -0.42500 -0.41706 -0.40684 -0.37579 -0.34536 -0.34257 -0.33374 -0.32328 -0.27396 0.04135 0.04991 0.06415 0.07920 0.13250 0.14435 0.15285 0.16076 0.17304 0.17965 0.18547 0.19295 0.19542 0.20551 0.20786 0.21353 0.21800 0.21975 0.22326 0.22815 0.23586 0.23798 0.24300 0.24808 0.25076 0.26331 0.26938 0.27500 0.29049 0.31037 0.32101 0.33106 0.33814 0.35432 0.35759 0.35939 0.36496 0.37601 0.37771 0.38589 0.39844 0.40725 0.41263 0.42881 0.44471 0.46759 0.48595 0.48969 0.49174 0.50160 0.51778 0.52253 0.52531 0.53048 0.54081 0.54456 0.54977 0.55307 0.56165 0.56686 0.57212 0.57576 0.58190 0.59207 0.59803 0.60876 0.61667 0.62417 0.62924 0.63453 0.64075 0.64894 0.66354 0.66839 0.67326 0.67700 0.68922 0.69304 0.69844 0.70837 0.71947 0.72233 0.72669 0.72979 0.73354 0.73981 0.74394 0.74689 0.75195 0.75431 0.75730 0.76106 0.76428 0.77629 0.78209 0.78647 0.79329 0.79655 0.79908 0.80391 0.81329 0.82030 0.82514 0.82734 0.83293 0.83571 0.85013 0.86663 0.87194 0.88625 0.89724 0.91264 0.91719 0.92278 0.94617 0.96739 0.99550 1.00588 1.02060 1.02767 1.03518 1.04735 1.07907 1.10684 1.12641 1.14705 1.15627 1.17037 1.19399 1.19658 1.21525 1.24286 1.24662 1.27214 1.27806 1.29019 1.29683 1.30594 1.32521 1.33170 1.34053 1.35119 1.35669 1.36281 1.37223 1.37861 1.39069 1.39392 1.41525 1.42158 1.42905 1.47031 1.47440 1.49507 1.50946 1.57045 1.57195 1.57758 1.60859 1.62592 1.63310 1.65332 1.68502 1.70832 1.73054 1.74611 1.75086 1.76721 1.77387 1.78379 1.78644 1.79408 1.79929 1.80979 1.81392 1.81482 1.81928 1.82806 1.82959 1.83428 1.83788 1.84618 1.85539 1.85796 1.86846 1.87128 1.87613 1.88615 1.89237 1.90158 1.90588 1.91355 1.91926 1.92104 1.92304 1.93658 1.94055 1.94496 1.96406 1.97255 1.98664 1.99645 2.00205 2.01789 2.02870 2.03847 2.04637 2.05817 2.06802 2.07122 2.07495 2.08171 2.08886 2.09447 2.10223 2.11860 2.12942 2.15321 2.15971 2.16881 2.18234 2.20109 2.21597 2.22337 2.23113 2.23695 2.24476 2.26087 2.26444 2.29529 2.31373 2.31911 2.32802 2.35031 2.36112 2.36792 2.37766 2.38535 2.38947 2.39655 2.40638 2.40660 2.43261 2.43427 2.45256 2.47323 2.48874 2.53466 2.55851 2.57237 2.60644 2.61224 2.61871 2.66830 2.67011 2.67607 2.69840 2.70362 2.71223 2.72975 2.75744 2.77622 2.80916 2.81243 2.82070 2.82548 2.83641 2.84600 2.85040 2.86954 2.89302 2.89783 2.90656 2.92784 2.94118 2.95922 2.96345 2.97994 3.00063 3.01426 3.03831 3.05051 3.09108 3.10460 3.12544 3.13512 3.14946 3.16330 3.17956 3.19068 3.20183 3.20932 3.26123 3.32137 3.34913 3.38662 3.39754 3.46753 3.51692 3.57001 3.60859 3.64661 3.74468 3.82119 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 0.189172 0.185654 -0.132133 -0.039130 -0.040873 -0.121204 0.455516 0.026617 0.036734 0.037840 0.033861 0.049568 -0.362699 -0.037599 -0.055985 0.273304 0.058084 0.205313 0.059120 0.060606 0.035273 0.032523 0.038969 0.030317 -0.466286 -0.338340 -0.323647 0.162286 -0.067610 -0.069931 -0.033521 0.030517 -0.037057 0.031729 -0.029763 0.041951 0.041739 0.039088 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 16 18 25 26 27 28 29 30 31 33 35 C C C C C C C O C C C C O O N C C C C C C 0.189172 0.185654 -0.105517 -0.002396 -0.003034 -0.087343 0.505083 -0.362699 0.020485 0.063740 0.341100 0.274599 -0.466286 -0.338340 -0.323647 0.162286 -0.037093 -0.038202 0.008431 0.004682 0.009325 0.00000 6.17181415e-02 1.40432437e+00 -6.71409704e-01 2.24804663e+02 1.08215045e+01 3.25962555e+02 -4.85481672e+01 -6.23717595e+00 2.04701855e+02 -6.2185 -4.7276 -1.1026 -0.0007 -0.0006 0.0008 11.4403 18.0806 32.6587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0309 17.7902 32.6137 43.0448 66.9425 84.4804 103.7953 129.6237 190.8511 223.8468 266.4136 268.5828 284.9833 331.8554 366.3073 391.9689 424.9968 443.9306 473.6013 503.0558 539.7502 589.3300 603.3735 624.5317 633.4208 643.2895 689.7917 719.5815 725.7834 756.4089 763.4686 789.1292 791.0900 824.9755 863.0308 866.3688 871.0916 881.1890 915.7373 944.3481 952.4416 956.1418 960.2030 964.3099 994.3425 1009.0182 1015.5659 1017.7306 1019.2738 1038.5595 1044.1251 1060.9978 1064.9264 1067.0275 1109.3851 1121.0540 1145.0827 1157.9295 1161.1837 1170.6794 1171.5060 1173.8155 1195.3387 1201.7033 1212.4128 1241.1596 1264.3839 1281.9033 1306.1684 1310.4510 1331.9039 1343.9049 1353.3579 1366.0301 1369.8955 1381.9656 1408.2960 1419.8294 1442.9275 1450.4553 1457.7868 1496.0034 1497.7943 1512.2656 1517.0012 1543.7935 1569.8310 1669.7193 1688.9111 1698.1308 1711.6087 3031.8253 3040.5181 3061.8448 3080.7541 3098.7007 3115.5020 3135.5322 3174.0858 3206.8962 3212.2003 3213.9621 3222.9228 3225.0361 3230.3486 3235.7685 3238.1600 3241.5573 4.0311 4.3969 4.4527 5.1574 5.4305 4.4914 4.2934 2.6182 4.4443 3.9994 5.1850 4.0242 5.4745 3.8645 4.0849 3.4798 2.9167 3.0607 4.4196 3.3881 4.1236 3.9987 5.7321 5.5134 6.3415 5.2164 2.9042 4.0486 1.9865 4.1589 1.2956 2.1572 3.9297 3.9871 1.6289 2.3447 2.5043 1.3799 1.9686 1.5968 2.9361 1.5597 2.6587 3.9940 2.1770 1.2952 1.4257 3.5342 2.0417 1.3352 1.8988 2.2509 3.8743 1.5641 1.5121 1.5203 5.4491 2.3553 2.6946 1.1561 1.1725 3.3036 1.1850 1.3982 2.5667 1.3561 1.3294 2.2085 1.5667 1.6464 1.5568 1.6026 2.5273 1.3038 3.0758 1.3941 1.7700 2.0572 1.2984 2.7300 1.1947 1.0952 2.5328 1.1018 2.9772 3.0331 4.7448 6.5089 6.9618 7.1759 7.8204 1.0661 1.0682 1.0879 1.0865 1.0703 1.1004 1.1013 1.1072 1.0867 1.0877 1.0909 1.0952 1.0937 1.0991 1.0969 1.0982 1.0969 0.0003 0.0008 0.0028 0.0056 0.0143 0.0189 0.0273 0.0259 0.0954 0.1181 0.2168 0.1710 0.2620 0.2507 0.3229 0.3150 0.3104 0.3554 0.5841 0.5052 0.7078 0.8182 1.2295 1.2670 1.4991 1.2719 0.8142 1.2351 0.6165 1.4020 0.4450 0.7915 1.4490 1.5988 0.7148 1.0369 1.1196 0.6313 0.9726 0.8390 1.5693 0.8401 1.4442 2.1882 1.2682 0.7769 0.8663 2.1568 1.2497 0.8485 1.2197 1.4929 2.5887 1.0492 1.0965 1.1257 4.2097 1.8607 2.1406 0.9335 0.9481 2.6819 0.9976 1.1897 2.2230 1.2308 1.2522 2.1383 1.5748 1.6658 1.6272 1.7054 2.7273 1.4334 3.4008 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