Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Isoprocarb CONF1 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 52 52 398 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H15NO2)] C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 178.12319999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8601,.6275,-.8659;1.6624,.6089,1.2465;3.0222,.2979,-.5561;-.62,-1.7859,-.2059;-1.1771,-.3845,-.087;-1.4717,-2.6439,-1.1394;-.4938,-2.4368,1.1708;-.4326,.7534,-.3822;-2.491,-.1832,.3388;-.9561,2.0322,-.2692;-3.0347,1.086,.4551;-2.2665,2.2008,.1464;1.8557,.5152,.0502;4.2746,.1584,.147;.3804,-1.7369,-.6401;-2.4752,-2.8034,-.7414;-1.0136,-3.6251,-1.2728;-1.5706,-2.1872,-2.1248;-1.4683,-2.5472,1.6501;.1425,-1.8493,1.8333;-.0546,-3.4319,1.0835;-3.1029,-1.0426,.5852;-.3397,2.8876,-.5159;-4.0589,1.2045,.7835;-2.6821,3.196,.2315;3.0397,.2539,-1.5636;4.8103,-.7154,-.2178;4.0992,.0262,1.2102;4.909,1.0339,.0089; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488761/Gau-2487627.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488761/" 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 Isoprocarb CONF1 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 -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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3861 1.3575 1.2155 1.3325 1.443 1.0086 1.5128 1.5274 1.528 1.0916 1.3915 1.3958 1.0912 1.0911 1.0906 1.0916 1.0904 1.0912 1.3864 1.3857 1.0834 1.3851 1.0827 1.3886 1.082 1.0818 1.088 1.0856 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.1296 123.6327 118.4782 117.8653 111.2852 110.7498 109.0958 110.9391 107.0427 107.5691 122.9465 120.2805 116.7726 111.8395 110.231 111.5631 107.4114 107.9012 107.7073 111.4009 111.4737 110.4638 107.9803 107.5933 107.7639 119.9185 117.6705 122.3451 121.8074 119.1223 119.0703 119.5978 119.6824 120.7172 119.9742 119.815 120.2105 119.5002 119.9343 120.5651 122.7672 110.393 126.8397 109.9737 110.4096 111.455 108.0673 108.421 108.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -86.588 96.2957 -4.9328 175.1711 178.8338 -1.057 0.6491 -179.2417 132.1825 13.0179 -107.5465 -49.6224 -168.787 70.6486 -123.4169 56.8102 112.6833 -67.0896 -5.5298 174.6973 -64.8949 175.6814 56.0651 58.8974 -60.5263 179.8574 175.9844 56.5607 -63.0556 62.7323 -57.9616 -177.7457 -61.3657 177.9405 58.1564 -178.1297 61.1764 -58.6077 3.0058 179.9828 -177.2139 -0.2369 -179.8007 0.1905 0.4128 -179.5961 176.8099 -2.6031 -0.2317 -179.6446 -0.1206 179.6828 179.8882 -0.3084 0.5332 -179.6781 179.9399 -0.2714 -0.3629 179.8497 179.8345 0.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 412 A 398 A 624 412 911.1892468125 29 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= 398 RedAO= T EigKep= 1.04D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Berny optimization. local minimum Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00152 0.00233 0.00401 0.00425 0.01475 0.01780 0.02040 0.02162 0.02214 0.02241 0.02254 0.02268 0.02277 0.02280 0.02317 0.02508 0.04390 0.04982 0.05525 0.05543 0.05641 0.05643 0.05749 0.06964 0.07595 0.07841 0.14134 0.15398 0.15889 0.15927 0.15991 0.16000 0.16001 0.16007 0.16017 0.16019 0.16031 0.16169 0.16200 0.16793 0.16926 0.18191 0.20178 0.21488 0.22146 0.22563 0.24706 0.24882 0.25266 0.26646 0.29445 0.29789 0.31311 0.31779 0.34648 0.34671 0.34694 0.34710 0.34761 0.34783 0.34812 0.35234 0.35355 0.35595 0.35658 0.35753 0.35783 0.36645 0.38777 0.41819 0.43107 0.43946 0.46658 0.47478 0.47725 0.48144 0.49354 0.56115 0.74645 0.93158 -1.40140442e-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 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 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 2.65949 2.59938 2.31585 2.52826 2.75516 1.90748 2.87250 2.90560 2.90681 2.06367 2.63998 2.65050 2.06711 2.06727 2.06656 2.06775 2.06557 2.06743 2.62782 2.63169 2.04877 2.63028 2.04758 2.63775 2.04874 2.04791 2.05646 2.06401 2.06307 2.04529 2.11868 2.06712 2.09616 1.94598 1.93596 1.88684 1.93839 1.87437 1.87920 2.13650 2.11256 2.03408 1.94206 1.92156 1.94070 1.88226 1.88719 1.88812 1.93603 1.93890 1.92361 1.88942 1.88460 1.88965 2.09346 2.04564 2.14287 2.12486 2.07503 2.08329 2.08415 2.07836 2.12068 2.09617 2.09068 2.09634 2.08423 2.09399 2.10496 2.15020 1.93831 2.19467 1.88822 1.93912 1.93497 1.90125 1.90011 1.89952 -1.48009 1.71290 -0.05915 3.08870 -3.13230 0.01575 -0.04405 3.10399 -3.12323 1.07376 -1.04090 0.07259 -2.01361 2.15492 -2.12164 1.03109 1.99143 -1.13902 -0.06516 3.08757 -1.11403 3.08324 0.99087 1.05471 -1.03120 -3.12357 3.10518 1.01927 -1.07310 1.10629 -0.99614 -3.09060 -1.06813 3.11263 1.01817 -3.11566 1.06510 -1.02936 0.06095 -3.13501 -3.09131 -0.00408 3.13482 -0.00542 0.00374 -3.13649 3.08948 -0.05293 0.00086 -3.14156 -0.00022 3.14030 3.14001 -0.00265 0.00285 -3.14081 -3.13790 0.00162 -0.00316 3.14052 3.13950 -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 0.00001 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 -0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -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 -0.00000 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 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00009 0.00010 0.00014 0.00015 0.00016 0.00016 -0.00008 -0.00007 -0.00001 -0.00001 -0.00002 0.00022 0.00022 0.00022 0.00027 0.00023 0.00028 0.00023 0.00027 0.00022 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00006 -0.00004 -0.00005 0.00001 -0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00001 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00017 0.00017 0.00013 0.00011 -0.00009 -0.00012 0.00027 0.00025 -0.00038 -0.00036 -0.00036 -0.00075 -0.00073 -0.00073 0.00032 0.00026 0.00032 0.00026 0.00031 0.00024 0.00004 0.00004 0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00005 -0.00006 0.00001 0.00001 0.00006 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 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 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00026 0.00027 0.00028 0.00025 0.00007 0.00004 0.00020 0.00017 -0.00039 -0.00038 -0.00038 -0.00052 -0.00051 -0.00051 0.00060 0.00048 0.00060 0.00049 0.00057 0.00046 0.00010 0.00009 0.00008 0.00013 0.00011 0.00010 0.00011 0.00010 0.00009 0.00006 0.00004 0.00006 0.00010 0.00008 0.00010 0.00011 0.00009 0.00010 -0.00009 -0.00010 0.00002 0.00001 0.00010 0.00008 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.65949 2.59937 2.31586 2.52827 2.75517 1.90748 2.87249 2.90561 2.90680 2.06367 2.63997 2.65050 2.06711 2.06727 2.06656 2.06775 2.06557 2.06743 2.62782 2.63168 2.04877 2.63028 2.04758 2.63775 2.04874 2.04791 2.05647 2.06400 2.06307 2.04530 2.11867 2.06714 2.09615 1.94592 1.93602 1.88686 1.93840 1.87437 1.87919 2.13652 2.11254 2.03407 1.94203 1.92158 1.94070 1.88228 1.88719 1.88812 1.93606 1.93890 1.92360 1.88942 1.88459 1.88965 2.09349 2.04562 2.14287 2.12487 2.07502 2.08329 2.08415 2.07835 2.12068 2.09617 2.09068 2.09634 2.08423 2.09399 2.10496 2.15020 1.93831 2.19466 1.88822 1.93909 1.93498 1.90125 1.90011 1.89953 -1.47982 1.71317 -0.05887 3.08895 -3.13223 0.01579 -0.04385 3.10417 -3.12362 1.07338 -1.04127 0.07207 -2.01412 2.15441 -2.12104 1.03158 1.99203 -1.13853 -0.06459 3.08803 -1.11394 3.08333 0.99095 1.05483 -1.03109 -3.12347 3.10529 1.01937 -1.07301 1.10635 -0.99610 -3.09055 -1.06803 3.11271 1.01826 -3.11555 1.06519 -1.02926 0.06086 -3.13511 -3.09130 -0.00408 3.13492 -0.00533 0.00374 -3.13652 3.08947 -0.05294 0.00085 -3.14156 -0.00022 3.14030 3.14003 -0.00263 0.00286 -3.14081 -3.13790 0.00162 -0.00316 3.14051 3.13950 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001608 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.807691e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4073 1.3755 1.2255 1.3379 1.458 1.0094 1.5201 1.5376 1.5382 1.092 1.397 1.4026 1.0939 1.094 1.0936 1.0942 1.0931 1.094 1.3906 1.3926 1.0842 1.3919 1.0835 1.3958 1.0841 1.0837 1.0882 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 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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.1865 121.3913 118.4371 120.1009 111.4965 110.9224 108.108 111.0618 107.3935 107.6702 122.4123 121.0408 116.544 111.2721 110.0974 111.1942 107.8457 108.1281 108.1815 110.9265 111.0907 110.2146 108.2556 107.9795 108.2692 119.9465 117.2068 122.7773 121.7457 118.8905 119.3637 119.4131 119.081 121.5059 120.1017 119.787 120.1113 119.4176 119.9769 120.6054 123.1971 111.0567 125.7451 108.1871 111.1036 110.8655 108.9336 108.8682 108.8347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -84.8026 98.1419 -3.3891 176.9694 -179.4673 0.9023 -2.5238 177.8458 -178.9477 61.5222 -59.6389 4.1591 -115.3711 123.4678 -121.561 59.0773 114.1008 -65.2609 -3.7335 176.9048 -63.8295 176.6566 56.7728 60.4303 -59.0836 -178.9674 177.9136 58.3997 -61.4841 63.3855 -57.0747 -177.0785 -61.1994 178.3404 58.3366 -178.514 61.0258 -58.9781 3.4922 -179.6226 -177.1192 -0.234 179.612 -0.3103 0.2144 -179.7079 177.0144 -3.0326 0.0491 -179.9979 -0.0129 179.9262 179.9091 -0.1519 0.1635 -179.9554 -179.7882 0.0928 -0.1812 179.9385 179.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0260955947 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8601,.6275,-.8659;1.6624,.6089,1.2465;3.0222,.2979,-.5561;-.62,-1.7859,-.2059;-1.1771,-.3845,-.087;-1.4717,-2.6439,-1.1394;-.4938,-2.4368,1.1708;-.4326,.7534,-.3822;-2.491,-.1832,.3388;-.9561,2.0323,-.2693;-3.0347,1.086,.4551;-2.2665,2.2008,.1464;1.8557,.5152,.0502;4.2746,.1584,.147;.3804,-1.7369,-.6401;-2.4752,-2.8034,-.7414;-1.0137,-3.6251,-1.2728;-1.5706,-2.1872,-2.1248;-1.4683,-2.5472,1.65;.1425,-1.8493,1.8333;-.0546,-3.4319,1.0835;-3.1029,-1.0426,.5852;-.3397,2.8876,-.5158;-4.0589,1.2045,.7835;-2.6821,3.196,.2315;3.0397,.2539,-1.5636;4.8104,-.7154,-.2178;4.0992,.0262,1.2102;4.909,1.0339,.0089; 0.000000 2.259736 0.000000 2.208858 2.279249 0.000000 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6.324309 7.092793 6.365254 5.603758 7.665763 6.404402 8.285033 7.732812 3.310123 1.088234 5.015682 8.072653 7.126196 7.149602 7.416335 5.852352 6.408864 8.366461 6.151482 9.350356 8.460370 2.310486 0.000000 4.021035 2.882967 2.113142 5.042150 5.502479 6.275424 5.034529 5.062033 6.775838 6.008377 7.521679 7.191501 2.779523 1.092227 4.181649 7.157867 6.276649 6.589949 6.058255 4.395322 5.037308 7.350654 6.004269 8.536378 8.008798 2.849759 1.774415 0.000000 4.015689 2.846889 2.109836 5.879185 5.896214 7.214519 6.056209 5.074185 7.091704 5.652273 7.531247 6.896987 2.763632 1.091729 5.086615 8.057264 7.436238 7.387149 6.996645 5.308702 6.320899 7.856333 5.351204 8.547617 7.528512 2.884908 1.773286 1.776162 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8865,-.6174,-.8994;-1.6903,-.5066,1.2411;-3.0578,-.1997,-.5598;.7071,1.7159,-.1789;1.2189,.287,-.0965;1.5555,2.5637,-1.141;.6461,2.3589,1.2172;.42,-.814,-.4146;2.5292,.011,.321;.878,-2.1246,-.3346;3.0107,-1.2928,.4094;2.1845,-2.3682,.079;-1.8825,-.4402,.0326;-4.2675,.0338,.2198;-.3096,1.6899,-.5766;2.5839,2.6624,-.7814;1.133,3.5689,-1.2286;1.5854,2.1179,-2.1392;1.6454,2.4356,1.6562;.0192,1.772,1.8935;.228,3.3677,1.1508;3.1808,.8372,.582;.2066,-2.934,-.5959;4.0297,-1.4696,.7348;2.5511,-3.3859,.1439;-3.0844,-.1361,-1.5669;-5.0934,.1862,-.4722;-4.1645,.9204,.8494;-4.4928,-.8252,.8547; 0.9719980 0.5125970 0.3890354 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 -7.61469821e-01 5.92856896e-01 -1.31815615e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002269854 -0.000404943 -0.013188057 -0.001286406 0.000774869 0.016866622 0.004432480 -0.001645893 -0.004771356 0.002587840 0.000033259 -0.001235351 0.000137937 -0.002011570 -0.000569146 -0.001987749 -0.003516206 -0.003187881 0.001381044 -0.002481250 0.004283348 -0.009174678 0.001618163 0.002228560 -0.003763210 -0.003400619 0.001595499 0.002070791 0.004447718 -0.001850382 -0.004570420 0.000315189 0.001544418 -0.001923789 0.004844997 0.000802982 0.005221366 -0.000505040 -0.005303888 0.007091660 -0.000793217 0.003908588 0.000685610 0.001892186 -0.000056126 -0.001472486 0.000145474 0.000961708 0.001101594 -0.001896296 0.000070558 -0.000040900 0.001387283 -0.001739809 -0.001947003 0.000247564 0.000304867 0.001075042 0.001644046 0.000898690 0.000835163 -0.001950304 -0.000595588 -0.000029994 -0.000576229 -0.000000757 0.001609604 -0.000344642 -0.000244789 -0.001457019 0.000229205 0.000532229 -0.000511903 0.001366662 0.000086464 -0.002347732 0.000210743 -0.001397370 0.000983843 -0.001819224 -0.001210946 -0.001889230 0.000041029 0.001536760 0.000918692 0.002147047 -0.000269848 0.016866622 0.003321787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.648037206484 -633.648038340999 -0.000001134514 -633.648038349172 -0.000000008173 -633.648038351933 -0.000000002761 -633.648038352709 -0.000000000776 -633.648038352717 -0.000000000008 -633.648038352731 -0.000000000014 -633.648038352678 0.000000000053 -633.648038353 8 6.308908528871e+02 -3.289923265729e+03 1.119111267526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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) PT47951.600S 2024-09-17T02:49:54.000 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.082121 -0.425249 -0.301265 0.502261 1.325357 -0.665725 -0.635889 -1.306282 -0.687597 0.465409 -0.146882 -0.264853 -0.051343 -0.266630 0.144458 0.151318 0.151615 0.151833 0.156024 0.146015 0.149802 0.166751 0.160570 0.161218 0.165570 0.327232 0.163790 0.172503 0.172109 -0.00000 -19.17712 -19.11317 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17739 -10.17712 -10.17604 -10.17549 -10.15251 -10.15197 -1.12233 -1.03343 -0.94051 -0.86648 -0.80421 -0.76171 -0.73843 -0.71146 -0.67949 -0.63513 -0.62966 -0.59239 -0.57549 -0.55709 -0.50701 -0.50039 -0.49019 -0.46502 -0.45852 -0.44676 -0.44010 -0.43088 -0.42696 -0.41395 -0.40726 -0.39608 -0.38270 -0.38169 -0.36893 -0.36260 -0.33912 -0.33826 -0.32548 -0.31783 -0.30616 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02616 0.02852 0.03685 0.04173 0.04284 0.04532 0.05641 0.06003 0.06539 0.06847 0.07286 0.07767 0.08319 0.08933 0.09533 0.09884 0.10587 0.10922 0.11663 0.12035 0.12398 0.12583 0.12954 0.13358 0.14012 0.14615 0.15202 0.15551 0.16325 0.16517 0.17075 0.17781 0.18425 0.18683 0.19161 0.19469 0.19898 0.20489 0.20621 0.20706 0.21184 0.21461 0.21546 0.22509 0.22824 0.23193 0.23341 0.23395 0.23720 0.24271 0.24751 0.25416 0.25523 0.26058 0.26542 0.26717 0.27037 0.27617 0.28253 0.28618 0.28809 0.29357 0.30140 0.30573 0.31028 0.31470 0.31854 0.32724 0.33307 0.33955 0.34762 0.35674 0.36924 0.37745 0.38173 0.39059 0.40514 0.42278 0.42803 0.43545 0.44077 0.45401 0.45752 0.47237 0.47915 0.49586 0.50677 0.51386 0.52361 0.53648 0.53995 0.54431 0.56245 0.56336 0.57114 0.57493 0.58423 0.59135 0.60148 0.61338 0.62214 0.62676 0.63484 0.64644 0.65235 0.66094 0.66618 0.67100 0.67744 0.68452 0.68784 0.69892 0.70889 0.71002 0.71478 0.72010 0.72852 0.73539 0.74676 0.75544 0.76766 0.77805 0.78259 0.78676 0.79505 0.81848 0.83763 0.84525 0.84641 0.86166 0.86824 0.87282 0.90116 0.91118 0.91722 0.92589 0.94319 0.96657 0.98218 1.00598 1.02686 1.03068 1.04373 1.05420 1.06341 1.07424 1.08581 1.09111 1.11593 1.12926 1.13564 1.14738 1.16027 1.20906 1.21055 1.22838 1.23326 1.24655 1.26730 1.28661 1.32054 1.34019 1.34258 1.37739 1.40710 1.42567 1.44058 1.45049 1.46220 1.47861 1.49354 1.49505 1.50557 1.50831 1.52445 1.54030 1.54565 1.54981 1.55904 1.56630 1.56901 1.58022 1.59740 1.61140 1.62041 1.63521 1.64236 1.65390 1.66543 1.67367 1.69005 1.69801 1.70404 1.71603 1.75133 1.75250 1.77075 1.77788 1.78257 1.79635 1.80111 1.81497 1.82940 1.83678 1.85252 1.87202 1.89868 1.90308 1.91576 1.92485 1.93471 1.95345 1.96406 1.97896 1.98770 2.01277 2.02206 2.04431 2.06206 2.06799 2.07283 2.08847 2.10474 2.11769 2.13683 2.15371 2.18106 2.19711 2.22803 2.26394 2.29589 2.30476 2.31454 2.34969 2.37110 2.40430 2.41035 2.41881 2.43052 2.44636 2.48406 2.49244 2.50998 2.52340 2.52627 2.53479 2.54726 2.56416 2.58516 2.59589 2.60518 2.61163 2.61556 2.64886 2.65531 2.66193 2.69404 2.70094 2.70266 2.71778 2.72548 2.74199 2.75732 2.76513 2.78204 2.78911 2.80174 2.81395 2.82847 2.84510 2.85857 2.88025 2.89542 2.89897 2.92058 2.93367 2.95269 2.96966 2.97923 2.99536 2.99694 3.04278 3.06786 3.09209 3.12630 3.13929 3.16241 3.20130 3.23187 3.28114 3.35640 3.37082 3.38928 3.40455 3.42839 3.46588 3.54636 3.56693 3.59625 3.64621 3.68446 3.75762 3.77138 3.79070 3.80304 3.82242 3.84719 3.86419 3.87472 3.94582 4.03956 4.04755 4.09367 4.13637 4.17475 4.20165 4.30027 4.38815 4.82372 4.84490 4.90044 5.08902 5.15893 5.20967 5.43617 5.73736 5.90696 23.57854 23.84678 23.85662 23.93026 23.93843 23.97368 23.97924 23.99521 24.07465 24.09639 24.19237 35.61226 49.94692 50.01795 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.103892 -0.421103 -0.340627 0.502247 1.374189 -0.681210 -0.648846 -1.328697 -0.710914 0.473142 -0.136817 -0.288455 0.003875 -0.285271 0.144499 0.152762 0.152647 0.151702 0.156202 0.147936 0.151523 0.168757 0.163016 0.163677 0.168238 0.343651 0.171820 0.179918 0.176030 -0.00000 -7.57766077e-01 5.23007957e-01 -1.31644456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9260 1.3294 -3.3461 4.0833 -60.8896 -78.1799 -91.0937 -2.3105 10.4455 1.4485 15.8315 -1.4588 -14.3727 -2.3105 10.4455 1.4485 -89.1464 -17.0382 -15.6566 2.3335 -0.5652 -10.3791 -14.2369 5.6911 -2.0568 -2.9754 -1986.9506 -1218.5159 -393.8909 -24.4657 107.9836 -29.9163 4.7970 31.6573 2.1977 -606.5519 -470.7089 -299.6475 -3.9938 7.6563 3.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -633.6480384 3.037E-9 4.068E-6 11.6470286,-1.2234441,-10.4235844,-1.201257,-8.0593212,-1.4405584 C01 [X(C11H15N1O2)] 0.7591814 -0.4947965 -1.3264965 -0.000013933 0.000004973 -0.000003469 -0.000002189 0.000002403 -0.000000151 0.000003876 0.000002166 -0.000005751 0.000004040 -0.000002260 0.000007779 -0.000006695 0.000000341 0.000002027 0.000001345 -0.000002182 -0.000001829 -0.000000605 0.000000668 -0.000006810 0.000018008 -0.000002772 -0.000009963 -0.000001369 -0.000004526 0.000000745 -0.000006934 0.000001258 -0.000000171 -0.000005160 -0.000003373 -0.000000071 0.000001222 0.000001932 -0.000002730 0.000000083 -0.000000598 0.000015574 0.000000275 0.000000459 0.000000911 0.000000824 -0.000000898 0.000001378 -0.000000091 -0.000000713 0.000002004 0.000002959 -0.000002774 0.000000566 0.000001283 -0.000000997 -0.000000615 0.000000302 -0.000001138 0.000002741 0.000001843 0.000001951 0.000002351 0.000002406 -0.000001093 0.000001743 0.000001124 -0.000003115 -0.000000367 -0.000001209 0.000000571 -0.000001659 -0.000001597 -0.000002054 -0.000000701 -0.000002076 -0.000000867 -0.000002358 0.000001563 0.000001655 -0.000002347 0.000002243 0.000003248 -0.000000529 -0.000001239 0.000002063 0.000001131 -0.000000299 0.000005673 0.000000568 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Isoprocarb CONF1 water EM64L-G16RevC.01 81 C1[X(C11H15NO2)] 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; Optimization Isoprocarb CONF1 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 5.6000000 5.6000000 4.5500000 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4073 1.3755 1.2255 1.3379 1.458 1.0094 1.5201 1.5376 1.5382 1.092 1.397 1.4026 1.0939 1.094 1.0936 1.0942 1.0931 1.094 1.3906 1.3926 1.0842 1.3919 1.0835 1.3958 1.0841 1.0837 1.0882 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 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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.1865 121.3913 118.4371 120.1009 111.4965 110.9224 108.108 111.0618 107.3935 107.6702 122.4123 121.0408 116.544 111.2721 110.0974 111.1942 107.8457 108.1281 108.1815 110.9265 111.0907 110.2146 108.2556 107.9795 108.2692 119.9465 117.2068 122.7773 121.7457 118.8905 119.3637 119.4131 119.081 121.5059 120.1017 119.787 120.1113 119.4176 119.9769 120.6054 123.1971 111.0567 125.7451 108.1871 111.1036 110.8655 108.9336 108.8682 108.8347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -84.8026 98.1419 -3.3891 176.9694 -179.4673 0.9023 -2.5238 177.8458 -178.9477 61.5222 -59.6389 4.1591 -115.3711 123.4678 -121.561 59.0773 114.1008 -65.2609 -3.7335 176.9048 -63.8295 176.6566 56.7728 60.4303 -59.0836 -178.9674 177.9136 58.3997 -61.4841 63.3855 -57.0747 -177.0785 -61.1994 178.3404 58.3366 -178.514 61.0258 -58.9781 3.4922 -179.6226 -177.1192 -0.234 179.612 -0.3103 0.2144 -179.7079 177.0144 -3.0326 0.0491 -179.9979 -0.0129 179.9262 179.9091 -0.1519 0.1635 -179.9554 -179.7882 0.0928 -0.1812 179.9385 179.8799 -0.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00109 0.00222 0.00294 0.00344 0.00424 0.01031 0.01682 0.01728 0.01790 0.01954 0.02114 0.02330 0.02475 0.02574 0.02800 0.02967 0.04305 0.04449 0.04504 0.04546 0.04649 0.04817 0.05024 0.05981 0.06050 0.07994 0.10669 0.11367 0.11374 0.11869 0.12056 0.12151 0.12460 0.12954 0.13144 0.13523 0.14454 0.15042 0.16537 0.17049 0.17126 0.18003 0.18489 0.18824 0.19088 0.19443 0.19733 0.21530 0.23010 0.23709 0.27683 0.28009 0.28817 0.31105 0.32197 0.33025 0.33097 0.33105 0.33289 0.33319 0.33559 0.34001 0.34106 0.34624 0.34905 0.35622 0.35769 0.35900 0.35986 0.36497 0.37799 0.41156 0.42375 0.45824 0.46393 0.46740 0.48195 0.51141 0.52199 0.76697 Angle between quadratic step and forces= 83.49 degrees. 1 2 0.00076270 0.00000031 0.00000020 0.00000002 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 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 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 2.65949 2.59938 2.31585 2.52826 2.75516 1.90748 2.87250 2.90560 2.90681 2.06367 2.63998 2.65050 2.06711 2.06727 2.06656 2.06775 2.06557 2.06743 2.62782 2.63169 2.04877 2.63028 2.04758 2.63775 2.04874 2.04791 2.05646 2.06401 2.06307 2.04529 2.11868 2.06712 2.09616 1.94598 1.93596 1.88684 1.93839 1.87437 1.87920 2.13650 2.11256 2.03408 1.94206 1.92156 1.94070 1.88226 1.88719 1.88812 1.93603 1.93890 1.92361 1.88942 1.88460 1.88965 2.09346 2.04564 2.14287 2.12486 2.07503 2.08329 2.08415 2.07836 2.12068 2.09617 2.09068 2.09634 2.08423 2.09399 2.10496 2.15020 1.93831 2.19467 1.88822 1.93912 1.93497 1.90125 1.90011 1.89952 -1.48009 1.71290 -0.05915 3.08870 -3.13230 0.01575 -0.04405 3.10399 -3.12323 1.07376 -1.04090 0.07259 -2.01361 2.15492 -2.12164 1.03109 1.99143 -1.13902 -0.06516 3.08757 -1.11403 3.08324 0.99087 1.05471 -1.03120 -3.12357 3.10518 1.01927 -1.07310 1.10629 -0.99614 -3.09060 -1.06813 3.11263 1.01817 -3.11566 1.06510 -1.02936 0.06095 -3.13501 -3.09131 -0.00408 3.13482 -0.00542 0.00374 -3.13649 3.08948 -0.05293 0.00086 -3.14156 -0.00022 3.14030 3.14001 -0.00265 0.00285 -3.14081 -3.13790 0.00162 -0.00316 3.14052 3.13950 -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 0.00001 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 -0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00013 0.00010 0.00003 0.00001 -0.00000 -0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00000 0.00001 0.00064 0.00065 0.00026 0.00021 -0.00027 -0.00032 0.00062 0.00057 -0.00061 -0.00058 -0.00058 -0.00151 -0.00148 -0.00149 0.00112 0.00090 0.00113 0.00091 0.00106 0.00084 0.00017 0.00014 0.00012 0.00021 0.00019 0.00016 0.00020 0.00018 0.00015 0.00006 0.00004 0.00006 0.00015 0.00012 0.00015 0.00015 0.00013 0.00015 -0.00018 -0.00020 0.00003 0.00001 0.00020 0.00016 -0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00013 0.00010 0.00003 0.00001 -0.00000 -0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00000 0.00001 0.00064 0.00065 0.00026 0.00021 -0.00027 -0.00032 0.00062 0.00057 -0.00061 -0.00058 -0.00058 -0.00151 -0.00148 -0.00149 0.00112 0.00090 0.00113 0.00091 0.00106 0.00084 0.00017 0.00014 0.00012 0.00021 0.00019 0.00016 0.00020 0.00018 0.00015 0.00006 0.00004 0.00006 0.00015 0.00012 0.00015 0.00015 0.00013 0.00015 -0.00018 -0.00020 0.00003 0.00001 0.00020 0.00016 -0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.65946 2.59943 2.31584 2.52827 2.75517 1.90748 2.87251 2.90563 2.90677 2.06366 2.64000 2.65050 2.06711 2.06728 2.06656 2.06775 2.06558 2.06743 2.62783 2.63169 2.04878 2.63028 2.04759 2.63776 2.04874 2.04792 2.05647 2.06400 2.06309 2.04531 2.11867 2.06715 2.09617 1.94585 1.93606 1.88687 1.93840 1.87437 1.87919 2.13654 2.11250 2.03410 1.94200 1.92160 1.94069 1.88230 1.88719 1.88813 1.93609 1.93890 1.92360 1.88941 1.88457 1.88964 2.09354 2.04560 2.14283 2.12487 2.07500 2.08331 2.08417 2.07834 2.12067 2.09616 2.09069 2.09634 2.08423 2.09398 2.10497 2.15019 1.93829 2.19469 1.88822 1.93907 1.93501 1.90125 1.90011 1.89953 -1.47945 1.71355 -0.05889 3.08891 -3.13257 0.01542 -0.04343 3.10456 -3.12383 1.07319 -1.04148 0.07107 -2.01509 2.15343 -2.12052 1.03199 1.99256 -1.13811 -0.06410 3.08841 -1.11387 3.08338 0.99099 1.05492 -1.03102 -3.12341 3.10538 1.01945 -1.07295 1.10635 -0.99611 -3.09054 -1.06798 3.11275 1.01831 -3.11551 1.06523 -1.02921 0.06077 -3.13520 -3.09129 -0.00407 3.13503 -0.00525 0.00374 -3.13654 3.08945 -0.05295 0.00084 -3.14156 -0.00022 3.14030 3.14005 -0.00261 0.00287 -3.14080 -3.13789 0.00162 -0.00317 3.14051 3.13949 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003023 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.384065e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2895383999 29 29 29 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 -0.0260845298 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.289075 0.000000 2.237073 2.281983 0.000000 2.916009 3.564188 4.241409 0.000000 2.427995 3.298822 4.329188 1.520060 0.000000 4.017561 5.063202 5.408944 1.537577 2.527379 0.000000 3.960663 3.697322 4.839729 1.538216 2.519254 2.535781 0.000000 1.407340 2.699860 3.534669 2.557092 1.397017 3.636733 3.575097 0.000000 3.681124 4.349530 5.659909 2.544908 1.402583 3.098655 3.140384 2.381213 0.000000 2.388270 3.420036 4.387053 3.847497 2.447200 4.805138 4.750125 1.390580 2.777958 0.000000 4.166180 4.838297 6.241886 3.834681 2.441740 4.403808 4.424759 2.760401 1.392630 2.407122 0.000000 3.667825 4.453034 5.708909 4.350720 2.830701 5.119269 5.099711 2.402527 2.416120 1.391884 1.395837 0.000000 1.375534 1.225497 1.337898 3.376360 3.188166 4.713853 3.953723 2.375212 4.444096 3.254629 4.981259 4.501100 0.000000 3.620499 2.824370 1.457970 5.266418 5.501337 6.492997 5.526643 4.805655 6.797464 5.607321 7.400553 6.886017 2.438795 0.000000 2.400151 3.167782 3.335221 1.092046 2.129559 2.135554 2.139729 2.613117 3.418043 4.002438 4.570883 4.808124 2.717069 4.363687 0.000000 4.776429 5.692240 6.330029 2.186564 2.824002 1.093865 2.800308 4.111260 2.872021 5.101522 4.152577 5.119245 5.498848 7.406267 3.059368 0.000000 4.659592 5.538936 5.675602 2.171827 3.472772 1.093953 2.771842 4.514547 4.124251 5.768932 5.463048 6.169626 5.172670 6.615095 2.456976 1.768249 0.000000 3.889644 5.389287 5.424500 2.185372 2.767565 1.093577 3.493669 3.595656 3.373783 4.664364 4.489980 5.040276 4.825655 6.645631 2.493171 1.771114 1.771783 0.000000 4.718297 4.467227 5.828902 2.183052 2.805419 2.801557 1.094206 4.043523 2.905650 5.034696 4.161647 5.084730 4.832483 6.541745 3.059955 2.621843 3.141450 3.809105 0.000000 3.785410 2.922318 4.401609 2.184244 2.757602 3.492144 1.093050 3.489322 3.445856 4.570044 4.532566 5.012127 3.460225 4.919151 2.493177 3.811235 3.770496 4.339924 1.772391 0.000000 4.618052 4.324139 5.142883 2.173938 3.468212 2.767909 1.094036 4.469274 4.153526 5.726655 5.478422 6.154404 4.494961 5.673692 2.467361 3.127491 2.553639 3.772088 1.770094 1.772405 0.000000 4.566487 5.095854 6.426426 2.733118 2.147556 2.930998 3.023862 3.367722 1.084164 3.862078 2.143719 3.394131 5.250798 7.500232 3.775180 2.355110 3.864415 3.404430 2.462963 3.548165 3.930130 0.000000 2.579376 3.586715 4.258344 4.695295 3.413012 5.686870 5.612000 2.138328 3.861046 1.083533 3.401089 2.165102 3.313359 5.430509 4.652624 6.083195 6.598920 5.459346 5.997879 5.327083 6.539288 4.945205 0.000000 5.250232 5.822491 7.315785 4.692730 3.417158 5.089952 5.132134 3.844504 2.148224 3.392015 1.084145 2.154555 6.042097 8.447972 5.525526 4.632850 6.134545 5.206245 4.667394 5.285286 6.166480 2.462834 4.304748 0.000000 4.535376 5.242435 6.488948 5.434428 3.914405 6.167632 6.146828 3.386404 3.401563 2.149212 2.159413 1.083709 5.324158 7.628442 5.870813 6.118807 7.229413 6.036357 6.082552 6.006247 7.212609 4.292241 2.499646 2.491477 0.000000 2.346925 3.156766 1.009395 4.442060 4.567195 5.385010 5.281287 3.750768 5.924312 4.601403 6.511053 5.954142 2.023615 2.149584 3.466166 6.370022 5.623817 5.216780 6.274756 5.024602 5.534793 6.694547 4.427333 7.595089 6.726547 0.000000 4.304276 3.872553 2.073731 6.006035 6.324309 7.092793 6.365254 5.603758 7.665763 6.404402 8.285033 7.732812 3.310123 1.088234 5.015682 8.072653 7.126196 7.149602 7.416335 5.852352 6.408864 8.366461 6.151482 9.350356 8.460370 2.310486 0.000000 4.021035 2.882967 2.113142 5.042150 5.502479 6.275424 5.034529 5.062033 6.775838 6.008377 7.521679 7.191501 2.779523 1.092227 4.181649 7.157867 6.276649 6.589949 6.058255 4.395322 5.037308 7.350654 6.004269 8.536378 8.008798 2.849759 1.774415 0.000000 4.015689 2.846889 2.109836 5.879185 5.896214 7.214519 6.056209 5.074185 7.091704 5.652273 7.531247 6.896987 2.763632 1.091729 5.086615 8.057264 7.436238 7.387149 6.996645 5.308702 6.320899 7.856333 5.351204 8.547617 7.528512 2.884908 1.773286 1.776162 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8865,-.6174,-.8994;-1.6903,-.5066,1.2411;-3.0578,-.1997,-.5598;.7071,1.7159,-.1789;1.2189,.287,-.0965;1.5555,2.5637,-1.141;.6461,2.3589,1.2172;.42,-.814,-.4146;2.5292,.011,.321;.878,-2.1246,-.3346;3.0107,-1.2928,.4094;2.1845,-2.3682,.079;-1.8825,-.4402,.0326;-4.2675,.0338,.2198;-.3096,1.6899,-.5766;2.5839,2.6624,-.7814;1.133,3.5689,-1.2286;1.5854,2.1179,-2.1392;1.6454,2.4356,1.6562;.0192,1.772,1.8935;.228,3.3677,1.1508;3.1808,.8372,.582;.2066,-2.934,-.5959;4.0297,-1.4696,.7348;2.5511,-3.3859,.1439;-3.0844,-.1361,-1.5669;-5.0934,.1862,-.4722;-4.1645,.9204,.8494;-4.4928,-.8252,.8547; 0.9719980 0.5125970 0.3890354 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038352689 -633.648038353 1 6.308908518962e+02 -3.289923265666e+03 1.119111268455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 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= 870000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.00D-14 1.11D-09 XBig12= 1.46D+02 5.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.00D-14 1.11D-09 XBig12= 1.87D+01 7.84D-01. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 1.28D-01 3.11D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 3.52D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 6.83D-07 6.79D-05. 71 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 1.01D-09 2.59D-06. 22 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 1.45D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 1.84D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 531 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.661 -9.497 217.265 17.368 1.978 166.743 229.413 -7.061 220.974 23.450 2.142 173.882 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20602.700S 2024-09-17T03:33:10.000 -19.17712 -19.11317 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17739 -10.17712 -10.17604 -10.17549 -10.15251 -10.15197 -1.12233 -1.03343 -0.94051 -0.86648 -0.80421 -0.76171 -0.73843 -0.71146 -0.67949 -0.63513 -0.62966 -0.59239 -0.57549 -0.55709 -0.50701 -0.50039 -0.49019 -0.46502 -0.45852 -0.44676 -0.44010 -0.43088 -0.42696 -0.41395 -0.40726 -0.39608 -0.38270 -0.38169 -0.36893 -0.36260 -0.33912 -0.33826 -0.32548 -0.31783 -0.30616 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02616 0.02852 0.03685 0.04173 0.04284 0.04532 0.05641 0.06003 0.06540 0.06847 0.07286 0.07767 0.08319 0.08933 0.09533 0.09884 0.10587 0.10922 0.11663 0.12035 0.12398 0.12583 0.12954 0.13358 0.14012 0.14615 0.15202 0.15551 0.16325 0.16517 0.17075 0.17781 0.18425 0.18683 0.19161 0.19469 0.19898 0.20489 0.20621 0.20706 0.21184 0.21461 0.21546 0.22509 0.22824 0.23193 0.23341 0.23395 0.23720 0.24271 0.24751 0.25416 0.25523 0.26058 0.26542 0.26717 0.27037 0.27617 0.28253 0.28618 0.28809 0.29357 0.30140 0.30573 0.31028 0.31470 0.31854 0.32724 0.33307 0.33955 0.34762 0.35674 0.36924 0.37745 0.38173 0.39059 0.40514 0.42278 0.42803 0.43545 0.44077 0.45401 0.45752 0.47237 0.47915 0.49586 0.50677 0.51386 0.52361 0.53648 0.53995 0.54431 0.56245 0.56336 0.57114 0.57493 0.58423 0.59135 0.60148 0.61338 0.62214 0.62676 0.63484 0.64644 0.65235 0.66094 0.66618 0.67100 0.67744 0.68452 0.68784 0.69892 0.70889 0.71002 0.71478 0.72010 0.72852 0.73539 0.74676 0.75544 0.76766 0.77805 0.78259 0.78676 0.79505 0.81848 0.83763 0.84525 0.84641 0.86166 0.86824 0.87282 0.90116 0.91118 0.91722 0.92589 0.94319 0.96657 0.98218 1.00598 1.02686 1.03068 1.04373 1.05420 1.06341 1.07424 1.08581 1.09111 1.11593 1.12926 1.13564 1.14738 1.16027 1.20906 1.21055 1.22838 1.23326 1.24655 1.26730 1.28661 1.32054 1.34019 1.34258 1.37739 1.40710 1.42567 1.44058 1.45049 1.46220 1.47861 1.49354 1.49505 1.50557 1.50831 1.52445 1.54030 1.54565 1.54981 1.55904 1.56630 1.56901 1.58022 1.59740 1.61140 1.62041 1.63521 1.64236 1.65390 1.66543 1.67367 1.69005 1.69801 1.70404 1.71603 1.75133 1.75250 1.77075 1.77788 1.78257 1.79635 1.80111 1.81497 1.82940 1.83678 1.85252 1.87202 1.89868 1.90308 1.91576 1.92485 1.93471 1.95345 1.96406 1.97896 1.98770 2.01277 2.02206 2.04431 2.06206 2.06799 2.07283 2.08847 2.10474 2.11769 2.13683 2.15371 2.18106 2.19711 2.22803 2.26394 2.29589 2.30476 2.31454 2.34969 2.37110 2.40430 2.41035 2.41881 2.43052 2.44636 2.48406 2.49244 2.50998 2.52340 2.52627 2.53479 2.54726 2.56416 2.58516 2.59589 2.60518 2.61163 2.61556 2.64886 2.65531 2.66193 2.69404 2.70094 2.70266 2.71778 2.72548 2.74199 2.75732 2.76513 2.78204 2.78911 2.80174 2.81395 2.82847 2.84510 2.85857 2.88025 2.89542 2.89897 2.92058 2.93367 2.95269 2.96966 2.97923 2.99536 2.99694 3.04278 3.06786 3.09209 3.12630 3.13929 3.16241 3.20130 3.23187 3.28114 3.35640 3.37082 3.38928 3.40455 3.42839 3.46588 3.54636 3.56693 3.59625 3.64621 3.68446 3.75762 3.77138 3.79070 3.80304 3.82242 3.84719 3.86419 3.87472 3.94582 4.03956 4.04755 4.09367 4.13637 4.17475 4.20165 4.30027 4.38815 4.82372 4.84490 4.90044 5.08902 5.15893 5.20967 5.43617 5.73736 5.90696 23.57854 23.84678 23.85662 23.93026 23.93843 23.97368 23.97924 23.99521 24.07465 24.09639 24.19237 35.61226 49.94692 50.01795 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.103892 -0.421103 -0.340627 0.502247 1.374189 -0.681210 -0.648846 -1.328697 -0.710914 0.473142 -0.136817 -0.288455 0.003875 -0.285271 0.144499 0.152762 0.152647 0.151702 0.156202 0.147936 0.151523 0.168757 0.163016 0.163677 0.168238 0.343651 0.171820 0.179918 0.176030 -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 O O N C C C C C C C C C C C -0.103892 -0.421103 0.003024 0.646746 1.374189 -0.224099 -0.193185 -1.328697 -0.542157 0.636158 0.026860 -0.120218 0.003875 0.242496 0.00000 -7.57765811e-01 5.23008125e-01 -1.31644463e+00 2.29660602e+02 -9.49718804e+00 2.17265079e+02 1.73683503e+01 1.97828435e+00 1.66743194e+02 -14.1617 -11.3932 -6.5443 -0.0010 -0.0007 -0.0004 30.8195 33.1662 51.1310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1880 32.9307 51.0589 59.0540 82.8159 118.2816 136.5254 209.9490 223.4678 249.6351 267.5031 274.1400 293.1078 358.9092 372.1611 379.7970 423.3069 497.2508 522.9252 567.1112 576.9564 630.4956 700.5178 739.8065 765.9365 768.7339 790.4554 855.7125 889.0949 903.1688 936.1132 944.8508 969.6945 974.6933 1004.5366 1047.3143 1086.9864 1092.6335 1113.0215 1122.7145 1157.1677 1168.9405 1184.6642 1193.5540 1216.3367 1236.1666 1279.2903 1303.6905 1317.6487 1342.0738 1386.5945 1394.7320 1411.6826 1453.5607 1473.4904 1473.8956 1477.2832 1481.0006 1488.0877 1489.5256 1492.5366 1514.4524 1531.7180 1616.5292 1643.4253 1688.6398 3018.5751 3022.2732 3045.9238 3059.8755 3083.0317 3087.6812 3091.5292 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -633.6480384 4.232E-9 4.071E-6 0.2428457 0.2575612 -633.3904772 -633.389533 -633.4486013 11.6470282,-1.2234447,-10.4235835,-1.201256,-8.0593214,-1.4405586 C01 [X(C11H15N1O2)] 0.7591811 -0.4947967 -1.3264966 -2.6263348 0.2215081 -0.1830068 0.2622935 -0.4841354 0.0515246 -0.400853 0.051392 -0.9120613 -1.0712009 0.0581702 0.1320362 0.0782199 -0.5977916 -0.0752038 0.1981131 -0.0937726 -1.877601 -1.7006697 0.1563719 0.3409007 0.141986 -0.6043178 -0.0322382 0.4332882 -0.0626338 -0.8442062 0.2151262 -0.1148341 0.0208444 0.0072202 0.1648361 0.0176954 0.0030524 0.0807831 0.2334741 -0.2090472 -0.1467605 -0.0035815 -0.1725602 0.289363 0.0274053 0.0577314 -0.0138771 -0.1063702 0.0797232 0.0842444 -0.0514452 -0.0067048 0.012852 -0.0350617 -0.0623765 0.0112397 0.0653223 0.1245175 0.0522887 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0.000001744 0.000001130 -0.000003108 -0.000000369 -0.000001207 0.000000574 -0.000001660 -0.000001598 -0.000002052 -0.000000701 -0.000002076 -0.000000866 -0.000002359 0.000001564 0.000001654 -0.000002351 0.000002244 0.000003248 -0.000000530 -0.000001239 0.000002063 0.000001132 -0.000000299 0.000005672 0.000000567 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; 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 Isoprocarb CONF1 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2895383999 29 29 29 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 -0.0260845298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289075 0.000000 2.237073 2.281983 0.000000 2.916009 3.564188 4.241409 0.000000 2.427995 3.298822 4.329188 1.520060 0.000000 4.017561 5.063202 5.408944 1.537577 2.527379 0.000000 3.960663 3.697322 4.839729 1.538216 2.519254 2.535781 0.000000 1.407340 2.699860 3.534669 2.557092 1.397017 3.636733 3.575097 0.000000 3.681124 4.349530 5.659909 2.544908 1.402583 3.098655 3.140384 2.381213 0.000000 2.388270 3.420036 4.387053 3.847497 2.447200 4.805138 4.750125 1.390580 2.777958 0.000000 4.166180 4.838297 6.241886 3.834681 2.441740 4.403808 4.424759 2.760401 1.392630 2.407122 0.000000 3.667825 4.453034 5.708909 4.350720 2.830701 5.119269 5.099711 2.402527 2.416120 1.391884 1.395837 0.000000 1.375534 1.225497 1.337898 3.376360 3.188166 4.713853 3.953723 2.375212 4.444096 3.254629 4.981259 4.501100 0.000000 3.620499 2.824370 1.457970 5.266418 5.501337 6.492997 5.526643 4.805655 6.797464 5.607321 7.400553 6.886017 2.438795 0.000000 2.400151 3.167782 3.335221 1.092046 2.129559 2.135554 2.139729 2.613117 3.418043 4.002438 4.570883 4.808124 2.717069 4.363687 0.000000 4.776429 5.692240 6.330029 2.186564 2.824002 1.093865 2.800308 4.111260 2.872021 5.101522 4.152577 5.119245 5.498848 7.406267 3.059368 0.000000 4.659592 5.538936 5.675602 2.171827 3.472772 1.093953 2.771842 4.514547 4.124251 5.768932 5.463048 6.169626 5.172670 6.615095 2.456976 1.768249 0.000000 3.889644 5.389287 5.424500 2.185372 2.767565 1.093577 3.493669 3.595656 3.373783 4.664364 4.489980 5.040276 4.825655 6.645631 2.493171 1.771114 1.771783 0.000000 4.718297 4.467227 5.828902 2.183052 2.805419 2.801557 1.094206 4.043523 2.905650 5.034696 4.161647 5.084730 4.832483 6.541745 3.059955 2.621843 3.141450 3.809105 0.000000 3.785410 2.922318 4.401609 2.184244 2.757602 3.492144 1.093050 3.489322 3.445856 4.570044 4.532566 5.012127 3.460225 4.919151 2.493177 3.811235 3.770496 4.339924 1.772391 0.000000 4.618052 4.324139 5.142883 2.173938 3.468212 2.767909 1.094036 4.469274 4.153526 5.726655 5.478422 6.154404 4.494961 5.673692 2.467361 3.127491 2.553639 3.772088 1.770094 1.772405 0.000000 4.566487 5.095854 6.426426 2.733118 2.147556 2.930998 3.023862 3.367722 1.084164 3.862078 2.143719 3.394131 5.250798 7.500232 3.775180 2.355110 3.864415 3.404430 2.462963 3.548165 3.930130 0.000000 2.579376 3.586715 4.258344 4.695295 3.413012 5.686870 5.612000 2.138328 3.861046 1.083533 3.401089 2.165102 3.313359 5.430509 4.652624 6.083195 6.598920 5.459346 5.997879 5.327083 6.539288 4.945205 0.000000 5.250232 5.822491 7.315785 4.692730 3.417158 5.089952 5.132134 3.844504 2.148224 3.392015 1.084145 2.154555 6.042097 8.447972 5.525526 4.632850 6.134545 5.206245 4.667394 5.285286 6.166480 2.462834 4.304748 0.000000 4.535376 5.242435 6.488948 5.434428 3.914405 6.167632 6.146828 3.386404 3.401563 2.149212 2.159413 1.083709 5.324158 7.628442 5.870813 6.118807 7.229413 6.036357 6.082552 6.006247 7.212609 4.292241 2.499646 2.491477 0.000000 2.346925 3.156766 1.009395 4.442060 4.567195 5.385010 5.281287 3.750768 5.924312 4.601403 6.511053 5.954142 2.023615 2.149584 3.466166 6.370022 5.623817 5.216780 6.274756 5.024602 5.534793 6.694547 4.427333 7.595089 6.726547 0.000000 4.304276 3.872553 2.073731 6.006035 6.324309 7.092793 6.365254 5.603758 7.665763 6.404402 8.285033 7.732812 3.310123 1.088234 5.015682 8.072653 7.126196 7.149602 7.416335 5.852352 6.408864 8.366461 6.151482 9.350356 8.460370 2.310486 0.000000 4.021035 2.882967 2.113142 5.042150 5.502479 6.275424 5.034529 5.062033 6.775838 6.008377 7.521679 7.191501 2.779523 1.092227 4.181649 7.157867 6.276649 6.589949 6.058255 4.395322 5.037308 7.350654 6.004269 8.536378 8.008798 2.849759 1.774415 0.000000 4.015689 2.846889 2.109836 5.879185 5.896214 7.214519 6.056209 5.074185 7.091704 5.652273 7.531247 6.896987 2.763632 1.091729 5.086615 8.057264 7.436238 7.387149 6.996645 5.308702 6.320899 7.856333 5.351204 8.547617 7.528512 2.884908 1.773286 1.776162 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8865,-.6174,-.8994;-1.6903,-.5066,1.2411;-3.0578,-.1997,-.5598;.7071,1.7159,-.1789;1.2189,.287,-.0965;1.5555,2.5637,-1.141;.6461,2.3589,1.2172;.42,-.814,-.4146;2.5292,.011,.321;.878,-2.1246,-.3346;3.0107,-1.2928,.4094;2.1845,-2.3682,.079;-1.8825,-.4402,.0326;-4.2675,.0338,.2198;-.3096,1.6899,-.5766;2.5839,2.6624,-.7814;1.133,3.5689,-1.2286;1.5854,2.1179,-2.1392;1.6454,2.4356,1.6562;.0192,1.772,1.8935;.228,3.3677,1.1508;3.1808,.8372,.582;.2066,-2.934,-.5959;4.0297,-1.4696,.7348;2.5511,-3.3859,.1439;-3.0844,-.1361,-1.5669;-5.0934,.1862,-.4722;-4.1645,.9204,.8494;-4.4928,-.8252,.8547; 0.9719980 0.5125970 0.3890354 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038352733 -633.648038353 1 6.308908531051e+02 -3.289923265199e+03 1.119111266779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. PT230S 2024-09-17T03:33:41.000 -19.17712 -19.11317 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17739 -10.17712 -10.17604 -10.17549 -10.15251 -10.15197 -1.12233 -1.03343 -0.94051 -0.86648 -0.80421 -0.76171 -0.73843 -0.71146 -0.67949 -0.63513 -0.62966 -0.59239 -0.57549 -0.55709 -0.50701 -0.50039 -0.49019 -0.46502 -0.45852 -0.44676 -0.44010 -0.43088 -0.42696 -0.41395 -0.40726 -0.39608 -0.38270 -0.38169 -0.36893 -0.36260 -0.33912 -0.33826 -0.32548 -0.31783 -0.30616 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02616 0.02852 0.03685 0.04173 0.04284 0.04532 0.05641 0.06003 0.06539 0.06847 0.07286 0.07767 0.08319 0.08933 0.09533 0.09884 0.10587 0.10922 0.11663 0.12035 0.12398 0.12583 0.12954 0.13358 0.14012 0.14615 0.15202 0.15551 0.16325 0.16517 0.17075 0.17781 0.18425 0.18683 0.19161 0.19469 0.19898 0.20489 0.20621 0.20706 0.21184 0.21461 0.21546 0.22509 0.22824 0.23193 0.23341 0.23395 0.23720 0.24271 0.24751 0.25416 0.25523 0.26058 0.26542 0.26717 0.27037 0.27617 0.28253 0.28618 0.28809 0.29357 0.30140 0.30573 0.31028 0.31470 0.31854 0.32724 0.33307 0.33955 0.34762 0.35674 0.36924 0.37745 0.38173 0.39059 0.40514 0.42278 0.42803 0.43545 0.44077 0.45401 0.45752 0.47237 0.47915 0.49586 0.50677 0.51386 0.52361 0.53648 0.53995 0.54431 0.56245 0.56336 0.57114 0.57493 0.58423 0.59135 0.60148 0.61338 0.62214 0.62676 0.63484 0.64644 0.65235 0.66094 0.66618 0.67100 0.67744 0.68452 0.68784 0.69892 0.70889 0.71002 0.71478 0.72010 0.72852 0.73539 0.74676 0.75544 0.76766 0.77805 0.78259 0.78676 0.79505 0.81848 0.83763 0.84525 0.84641 0.86166 0.86824 0.87282 0.90116 0.91118 0.91722 0.92589 0.94319 0.96657 0.98218 1.00598 1.02686 1.03068 1.04373 1.05420 1.06341 1.07424 1.08581 1.09111 1.11593 1.12926 1.13564 1.14738 1.16027 1.20906 1.21055 1.22838 1.23326 1.24655 1.26730 1.28661 1.32054 1.34019 1.34258 1.37739 1.40710 1.42567 1.44058 1.45049 1.46220 1.47861 1.49354 1.49505 1.50557 1.50831 1.52445 1.54030 1.54565 1.54981 1.55904 1.56630 1.56901 1.58022 1.59740 1.61140 1.62041 1.63521 1.64236 1.65390 1.66543 1.67367 1.69005 1.69801 1.70404 1.71603 1.75133 1.75250 1.77075 1.77788 1.78257 1.79635 1.80111 1.81497 1.82940 1.83678 1.85252 1.87202 1.89868 1.90308 1.91576 1.92485 1.93471 1.95345 1.96406 1.97896 1.98770 2.01277 2.02206 2.04431 2.06206 2.06799 2.07283 2.08847 2.10474 2.11769 2.13683 2.15371 2.18106 2.19711 2.22803 2.26394 2.29589 2.30476 2.31454 2.34969 2.37110 2.40430 2.41035 2.41881 2.43052 2.44636 2.48406 2.49244 2.50998 2.52340 2.52627 2.53479 2.54726 2.56416 2.58516 2.59589 2.60518 2.61163 2.61556 2.64886 2.65531 2.66193 2.69404 2.70094 2.70266 2.71778 2.72548 2.74199 2.75732 2.76513 2.78204 2.78911 2.80174 2.81395 2.82847 2.84510 2.85857 2.88025 2.89542 2.89897 2.92058 2.93367 2.95269 2.96966 2.97923 2.99536 2.99694 3.04278 3.06786 3.09209 3.12630 3.13929 3.16241 3.20130 3.23187 3.28114 3.35640 3.37082 3.38928 3.40455 3.42839 3.46588 3.54636 3.56693 3.59625 3.64621 3.68446 3.75762 3.77138 3.79070 3.80304 3.82242 3.84719 3.86419 3.87472 3.94582 4.03956 4.04755 4.09367 4.13637 4.17475 4.20165 4.30027 4.38815 4.82372 4.84490 4.90044 5.08902 5.15893 5.20967 5.43617 5.73736 5.90696 23.57854 23.84678 23.85662 23.93026 23.93843 23.97368 23.97924 23.99521 24.07465 24.09639 24.19237 35.61226 49.94692 50.01795 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.103892 -0.421103 -0.340627 0.502247 1.374189 -0.681210 -0.648846 -1.328697 -0.710914 0.473142 -0.136817 -0.288455 0.003875 -0.285271 0.144499 0.152762 0.152647 0.151702 0.156202 0.147936 0.151523 0.168757 0.163016 0.163677 0.168238 0.343651 0.171820 0.179918 0.176030 -0.00000 -1.9260 1.3294 -3.3461 4.0833 -60.8896 -78.1799 -91.0937 -2.3105 10.4455 1.4485 15.8315 -1.4588 -14.3727 -2.3105 10.4455 1.4485 -89.1464 -17.0382 -15.6566 2.3335 -0.5652 -10.3791 -14.2369 5.6911 -2.0568 -2.9754 -1986.9506 -1218.5159 -393.8909 -24.4657 107.9836 -29.9163 4.7970 31.6573 2.1977 -606.5519 -470.7089 -299.6475 -3.9938 7.6563 3.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isoprocarb CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6480384 RMSD=3.434e-09 Dipole=0.7591816,-0.4947964,-1.3264964 Quadrupole=11.6470285,-1.2234437,-10.4235848,-1.2012575,-8.0593208,-1.4405582 PG=C01 [X(C11H15N1O2)] 0 0.8545486565 0.6165993655 -0.919037157 0 1.6962806228 0.5506362898 1.2086382067 0 3.047322892 0.2965348108 -0.6127797127 0 -0.6228449814 -1.7815829706 -0.164623601 0 -1.1958558272 -0.3762527144 -0.0792477895 0 -1.4480870069 -2.6700712497 -1.1099847793 0 -0.5113612946 -2.4151578711 1.2326102288 0 -0.4515203256 0.757533473 -0.4141338823 0 -2.5102607378 -0.1564751036 0.3581030026 0 -0.9655435922 2.0469829211 -0.3315850299 0 -3.0474350721 1.1251260068 0.4495320119 0 -2.2748133546 2.2344689954 0.1020070426 0 1.8721176955 0.4874913456 -0.0025337938 0 4.2783375741 0.1199203804 0.1481979572 0 0.3853054915 -1.7124942182 -0.5786582758 0 -2.4652484128 -2.8125188562 -0.7336441024 0 -0.9830185755 -3.656086116 -1.2006473714 0 -1.5134268839 -2.2304369181 -2.1091656535 0 -1.4992719252 -2.5339985008 1.6877972382 0 0.0996184257 -1.7982576591 1.8966111411 0 -0.0502405677 -3.4048384217 1.1632208736 0 -3.1205343513 -1.0095198822 0.6324964911 0 -0.334770011 2.8839856006 -0.6065300946 0 -4.0679001392 1.2583146009 0.7905352255 0 -2.6849128371 3.2353396404 0.1691034939 0 3.0607284241 0.2297434838 -1.6198735124 0 5.0991278792 0.0011111804 -0.5563880485 0 4.2246017822 -0.7675420059 0.7826136433 0 4.475518013 0.9907960027 0.776344631 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; 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 Isoprocarb CONF1 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2895383999 29 29 29 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 -0.0260845298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289075 0.000000 2.237073 2.281983 0.000000 2.916009 3.564188 4.241409 0.000000 2.427995 3.298822 4.329188 1.520060 0.000000 4.017561 5.063202 5.408944 1.537577 2.527379 0.000000 3.960663 3.697322 4.839729 1.538216 2.519254 2.535781 0.000000 1.407340 2.699860 3.534669 2.557092 1.397017 3.636733 3.575097 0.000000 3.681124 4.349530 5.659909 2.544908 1.402583 3.098655 3.140384 2.381213 0.000000 2.388270 3.420036 4.387053 3.847497 2.447200 4.805138 4.750125 1.390580 2.777958 0.000000 4.166180 4.838297 6.241886 3.834681 2.441740 4.403808 4.424759 2.760401 1.392630 2.407122 0.000000 3.667825 4.453034 5.708909 4.350720 2.830701 5.119269 5.099711 2.402527 2.416120 1.391884 1.395837 0.000000 1.375534 1.225497 1.337898 3.376360 3.188166 4.713853 3.953723 2.375212 4.444096 3.254629 4.981259 4.501100 0.000000 3.620499 2.824370 1.457970 5.266418 5.501337 6.492997 5.526643 4.805655 6.797464 5.607321 7.400553 6.886017 2.438795 0.000000 2.400151 3.167782 3.335221 1.092046 2.129559 2.135554 2.139729 2.613117 3.418043 4.002438 4.570883 4.808124 2.717069 4.363687 0.000000 4.776429 5.692240 6.330029 2.186564 2.824002 1.093865 2.800308 4.111260 2.872021 5.101522 4.152577 5.119245 5.498848 7.406267 3.059368 0.000000 4.659592 5.538936 5.675602 2.171827 3.472772 1.093953 2.771842 4.514547 4.124251 5.768932 5.463048 6.169626 5.172670 6.615095 2.456976 1.768249 0.000000 3.889644 5.389287 5.424500 2.185372 2.767565 1.093577 3.493669 3.595656 3.373783 4.664364 4.489980 5.040276 4.825655 6.645631 2.493171 1.771114 1.771783 0.000000 4.718297 4.467227 5.828902 2.183052 2.805419 2.801557 1.094206 4.043523 2.905650 5.034696 4.161647 5.084730 4.832483 6.541745 3.059955 2.621843 3.141450 3.809105 0.000000 3.785410 2.922318 4.401609 2.184244 2.757602 3.492144 1.093050 3.489322 3.445856 4.570044 4.532566 5.012127 3.460225 4.919151 2.493177 3.811235 3.770496 4.339924 1.772391 0.000000 4.618052 4.324139 5.142883 2.173938 3.468212 2.767909 1.094036 4.469274 4.153526 5.726655 5.478422 6.154404 4.494961 5.673692 2.467361 3.127491 2.553639 3.772088 1.770094 1.772405 0.000000 4.566487 5.095854 6.426426 2.733118 2.147556 2.930998 3.023862 3.367722 1.084164 3.862078 2.143719 3.394131 5.250798 7.500232 3.775180 2.355110 3.864415 3.404430 2.462963 3.548165 3.930130 0.000000 2.579376 3.586715 4.258344 4.695295 3.413012 5.686870 5.612000 2.138328 3.861046 1.083533 3.401089 2.165102 3.313359 5.430509 4.652624 6.083195 6.598920 5.459346 5.997879 5.327083 6.539288 4.945205 0.000000 5.250232 5.822491 7.315785 4.692730 3.417158 5.089952 5.132134 3.844504 2.148224 3.392015 1.084145 2.154555 6.042097 8.447972 5.525526 4.632850 6.134545 5.206245 4.667394 5.285286 6.166480 2.462834 4.304748 0.000000 4.535376 5.242435 6.488948 5.434428 3.914405 6.167632 6.146828 3.386404 3.401563 2.149212 2.159413 1.083709 5.324158 7.628442 5.870813 6.118807 7.229413 6.036357 6.082552 6.006247 7.212609 4.292241 2.499646 2.491477 0.000000 2.346925 3.156766 1.009395 4.442060 4.567195 5.385010 5.281287 3.750768 5.924312 4.601403 6.511053 5.954142 2.023615 2.149584 3.466166 6.370022 5.623817 5.216780 6.274756 5.024602 5.534793 6.694547 4.427333 7.595089 6.726547 0.000000 4.304276 3.872553 2.073731 6.006035 6.324309 7.092793 6.365254 5.603758 7.665763 6.404402 8.285033 7.732812 3.310123 1.088234 5.015682 8.072653 7.126196 7.149602 7.416335 5.852352 6.408864 8.366461 6.151482 9.350356 8.460370 2.310486 0.000000 4.021035 2.882967 2.113142 5.042150 5.502479 6.275424 5.034529 5.062033 6.775838 6.008377 7.521679 7.191501 2.779523 1.092227 4.181649 7.157867 6.276649 6.589949 6.058255 4.395322 5.037308 7.350654 6.004269 8.536378 8.008798 2.849759 1.774415 0.000000 4.015689 2.846889 2.109836 5.879185 5.896214 7.214519 6.056209 5.074185 7.091704 5.652273 7.531247 6.896987 2.763632 1.091729 5.086615 8.057264 7.436238 7.387149 6.996645 5.308702 6.320899 7.856333 5.351204 8.547617 7.528512 2.884908 1.773286 1.776162 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8865,-.6174,-.8994;-1.6903,-.5066,1.2411;-3.0578,-.1997,-.5598;.7071,1.7159,-.1789;1.2189,.287,-.0965;1.5555,2.5637,-1.141;.6461,2.3589,1.2172;.42,-.814,-.4146;2.5292,.011,.321;.878,-2.1246,-.3346;3.0107,-1.2928,.4094;2.1845,-2.3682,.079;-1.8825,-.4402,.0326;-4.2675,.0338,.2198;-.3096,1.6899,-.5766;2.5839,2.6624,-.7814;1.133,3.5689,-1.2286;1.5854,2.1179,-2.1392;1.6454,2.4356,1.6562;.0192,1.772,1.8935;.228,3.3677,1.1508;3.1808,.8372,.582;.2066,-2.934,-.5959;4.0297,-1.4696,.7348;2.5511,-3.3859,.1439;-3.0844,-.1361,-1.5669;-5.0934,.1862,-.4722;-4.1645,.9204,.8494;-4.4928,-.8252,.8547; 0.9719980 0.5125970 0.3890354 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038352732 -633.648038353 1 6.308908531051e+02 -3.289923265199e+03 1.119111266779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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 5.2707 235.23 0.0058 0.000 51 53 0.23106 51 54 -0.38268 52 53 0.49454 52 54 0.22926 -633.454343314 2 Singlet-A 5.8560 211.72 0.0264 0.000 51 53 0.42733 51 54 0.16032 52 53 -0.28535 52 54 0.45278 3 Singlet-A 6.2228 199.24 0.0134 0.000 50 53 0.67720 50 54 0.12619 4 Singlet-A 6.2829 197.34 0.0031 0.000 52 55 0.66228 52 56 0.20029 5 Singlet-A 6.3287 195.91 0.0348 0.000 50 53 -0.13527 50 54 0.65946 51 54 0.15849 6 Singlet-A 6.4590 191.96 0.0642 0.000 51 53 -0.13068 51 55 0.61371 51 56 0.20352 52 54 0.11596 7 Singlet-A 6.5119 190.40 0.6118 0.000 50 53 -0.11627 51 53 0.41111 51 54 0.20814 51 55 0.20006 51 59 0.11774 52 53 0.13535 52 54 -0.37105 52 58 0.11058 8 Singlet-A 6.5195 190.17 0.7113 0.000 50 54 -0.18659 51 53 -0.19102 51 54 0.44280 52 53 0.33423 52 54 0.23561 52 58 0.11363 9 Singlet-A 6.5924 188.07 0.0128 0.000 52 55 -0.20186 52 56 0.62422 52 57 0.22514 10 Singlet-A 6.6215 187.25 0.0084 0.000 50 55 0.63069 50 56 -0.22013 51 56 -0.17829 PT10650S 2024-09-17T03:55:59.000 -19.17712 -19.11317 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17739 -10.17712 -10.17604 -10.17549 -10.15251 -10.15197 -1.12233 -1.03343 -0.94051 -0.86648 -0.80421 -0.76171 -0.73843 -0.71146 -0.67949 -0.63513 -0.62966 -0.59239 -0.57549 -0.55709 -0.50701 -0.50039 -0.49019 -0.46502 -0.45852 -0.44676 -0.44010 -0.43088 -0.42696 -0.41395 -0.40726 -0.39608 -0.38270 -0.38169 -0.36893 -0.36260 -0.33912 -0.33826 -0.32548 -0.31783 -0.30616 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02616 0.02852 0.03685 0.04173 0.04284 0.04532 0.05641 0.06003 0.06539 0.06847 0.07286 0.07767 0.08319 0.08933 0.09533 0.09884 0.10587 0.10922 0.11663 0.12035 0.12398 0.12583 0.12954 0.13358 0.14012 0.14615 0.15202 0.15551 0.16325 0.16517 0.17075 0.17781 0.18425 0.18683 0.19161 0.19469 0.19898 0.20489 0.20621 0.20706 0.21184 0.21461 0.21546 0.22509 0.22824 0.23193 0.23341 0.23395 0.23720 0.24271 0.24751 0.25416 0.25523 0.26058 0.26542 0.26717 0.27037 0.27617 0.28253 0.28618 0.28809 0.29357 0.30140 0.30573 0.31028 0.31470 0.31854 0.32724 0.33307 0.33955 0.34762 0.35674 0.36924 0.37745 0.38173 0.39059 0.40514 0.42278 0.42803 0.43545 0.44077 0.45401 0.45752 0.47237 0.47915 0.49586 0.50677 0.51386 0.52361 0.53648 0.53995 0.54431 0.56245 0.56336 0.57114 0.57493 0.58423 0.59135 0.60148 0.61338 0.62214 0.62676 0.63484 0.64644 0.65235 0.66094 0.66618 0.67100 0.67744 0.68452 0.68784 0.69892 0.70889 0.71002 0.71478 0.72010 0.72852 0.73539 0.74676 0.75544 0.76766 0.77805 0.78259 0.78676 0.79505 0.81848 0.83763 0.84525 0.84641 0.86166 0.86824 0.87282 0.90116 0.91118 0.91722 0.92589 0.94319 0.96657 0.98218 1.00598 1.02686 1.03068 1.04373 1.05420 1.06341 1.07424 1.08581 1.09111 1.11593 1.12926 1.13564 1.14738 1.16027 1.20906 1.21055 1.22838 1.23326 1.24655 1.26730 1.28661 1.32054 1.34019 1.34258 1.37739 1.40710 1.42567 1.44058 1.45049 1.46220 1.47861 1.49354 1.49505 1.50557 1.50831 1.52445 1.54030 1.54565 1.54981 1.55904 1.56630 1.56901 1.58022 1.59740 1.61140 1.62041 1.63521 1.64236 1.65390 1.66543 1.67367 1.69005 1.69801 1.70404 1.71603 1.75133 1.75250 1.77075 1.77788 1.78257 1.79635 1.80111 1.81497 1.82940 1.83678 1.85252 1.87202 1.89868 1.90308 1.91576 1.92485 1.93471 1.95345 1.96406 1.97896 1.98770 2.01277 2.02206 2.04431 2.06206 2.06799 2.07283 2.08847 2.10474 2.11769 2.13683 2.15371 2.18106 2.19711 2.22803 2.26394 2.29589 2.30476 2.31454 2.34969 2.37110 2.40430 2.41035 2.41881 2.43052 2.44636 2.48406 2.49244 2.50998 2.52340 2.52627 2.53479 2.54726 2.56416 2.58516 2.59589 2.60518 2.61163 2.61556 2.64886 2.65531 2.66193 2.69404 2.70094 2.70266 2.71778 2.72548 2.74199 2.75732 2.76513 2.78204 2.78911 2.80174 2.81395 2.82847 2.84510 2.85857 2.88025 2.89542 2.89897 2.92058 2.93367 2.95269 2.96966 2.97923 2.99536 2.99694 3.04278 3.06786 3.09209 3.12630 3.13929 3.16241 3.20130 3.23187 3.28114 3.35640 3.37082 3.38928 3.40455 3.42839 3.46588 3.54636 3.56693 3.59625 3.64621 3.68446 3.75762 3.77138 3.79070 3.80304 3.82242 3.84719 3.86419 3.87472 3.94582 4.03956 4.04755 4.09367 4.13637 4.17475 4.20165 4.30027 4.38815 4.82372 4.84490 4.90044 5.08902 5.15893 5.20967 5.43617 5.73736 5.90696 23.57854 23.84678 23.85662 23.93026 23.93843 23.97368 23.97924 23.99521 24.07465 24.09639 24.19237 35.61226 49.94692 50.01795 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.103892 -0.421103 -0.340627 0.502247 1.374189 -0.681210 -0.648846 -1.328697 -0.710914 0.473142 -0.136817 -0.288455 0.003875 -0.285271 0.144499 0.152762 0.152647 0.151702 0.156202 0.147936 0.151523 0.168757 0.163016 0.163677 0.168238 0.343651 0.171820 0.179918 0.176030 -0.00000 -1.9260 1.3294 -3.3461 4.0833 -60.8896 -78.1799 -91.0937 -2.3105 10.4455 1.4485 15.8315 -1.4588 -14.3727 -2.3105 10.4455 1.4485 -89.1464 -17.0382 -15.6566 2.3335 -0.5652 -10.3791 -14.2369 5.6911 -2.0568 -2.9754 -1986.9506 -1218.5159 -393.8909 -24.4657 107.9836 -29.9163 4.7970 31.6573 2.1977 -606.5519 -470.7089 -299.6475 -3.9938 7.6563 3.5020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isoprocarb CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6480384 RMSD=4.218e-09 PG=C01 [X(C11H15N1O2)] 0 0.8545486565 0.6165993655 -0.919037157 0 1.6962806228 0.5506362898 1.2086382067 0 3.047322892 0.2965348108 -0.6127797127 0 -0.6228449814 -1.7815829706 -0.164623601 0 -1.1958558272 -0.3762527144 -0.0792477895 0 -1.4480870069 -2.6700712497 -1.1099847793 0 -0.5113612946 -2.4151578711 1.2326102288 0 -0.4515203256 0.757533473 -0.4141338823 0 -2.5102607378 -0.1564751036 0.3581030026 0 -0.9655435922 2.0469829211 -0.3315850299 0 -3.0474350721 1.1251260068 0.4495320119 0 -2.2748133546 2.2344689954 0.1020070426 0 1.8721176955 0.4874913456 -0.0025337938 0 4.2783375741 0.1199203804 0.1481979572 0 0.3853054915 -1.7124942182 -0.5786582758 0 -2.4652484128 -2.8125188562 -0.7336441024 0 -0.9830185755 -3.656086116 -1.2006473714 0 -1.5134268839 -2.2304369181 -2.1091656535 0 -1.4992719252 -2.5339985008 1.6877972382 0 0.0996184257 -1.7982576591 1.8966111411 0 -0.0502405677 -3.4048384217 1.1632208736 0 -3.1205343513 -1.0095198822 0.6324964911 0 -0.334770011 2.8839856006 -0.6065300946 0 -4.0679001392 1.2583146009 0.7905352255 0 -2.6849128371 3.2353396404 0.1691034939 0 3.0607284241 0.2297434838 -1.6198735124 0 5.0991278792 0.0011111804 -0.5563880485 0 4.2246017822 -0.7675420059 0.7826136433 0 4.475518013 0.9907960027 0.776344631 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8545,.6166,-.919;1.6963,.5506,1.2086;3.0473,.2965,-.6128;-.6228,-1.7816,-.1646;-1.1959,-.3763,-.0792;-1.4481,-2.6701,-1.11;-.5114,-2.4152,1.2326;-.4515,.7575,-.4141;-2.5103,-.1565,.3581;-.9655,2.047,-.3316;-3.0474,1.1251,.4495;-2.2748,2.2345,.102;1.8721,.4875,-.0025;4.2783,.1199,.1482;.3853,-1.7125,-.5787;-2.4652,-2.8125,-.7336;-.983,-3.6561,-1.2006;-1.5134,-2.2304,-2.1092;-1.4993,-2.534,1.6878;.0996,-1.7983,1.8966;-.0502,-3.4048,1.1632;-3.1205,-1.0095,.6325;-.3348,2.884,-.6065;-4.0679,1.2583,.7905;-2.6849,3.2353,.1691;3.0607,.2297,-1.6199;5.0991,.0011,-.5564;4.2246,-.7675,.7826;4.4755,.9908,.7763; 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 Isoprocarb CONF1 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 681 A 681 977 765 52 52 906.2895383999 29 29 29 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 -0.0260845298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289075 0.000000 2.237073 2.281983 0.000000 2.916009 3.564188 4.241409 0.000000 2.427995 3.298822 4.329188 1.520060 0.000000 4.017561 5.063202 5.408944 1.537577 2.527379 0.000000 3.960663 3.697322 4.839729 1.538216 2.519254 2.535781 0.000000 1.407340 2.699860 3.534669 2.557092 1.397017 3.636733 3.575097 0.000000 3.681124 4.349530 5.659909 2.544908 1.402583 3.098655 3.140384 2.381213 0.000000 2.388270 3.420036 4.387053 3.847497 2.447200 4.805138 4.750125 1.390580 2.777958 0.000000 4.166180 4.838297 6.241886 3.834681 2.441740 4.403808 4.424759 2.760401 1.392630 2.407122 0.000000 3.667825 4.453034 5.708909 4.350720 2.830701 5.119269 5.099711 2.402527 2.416120 1.391884 1.395837 0.000000 1.375534 1.225497 1.337898 3.376360 3.188166 4.713853 3.953723 2.375212 4.444096 3.254629 4.981259 4.501100 0.000000 3.620499 2.824370 1.457970 5.266418 5.501337 6.492997 5.526643 4.805655 6.797464 5.607321 7.400553 6.886017 2.438795 0.000000 2.400151 3.167782 3.335221 1.092046 2.129559 2.135554 2.139729 2.613117 3.418043 4.002438 4.570883 4.808124 2.717069 4.363687 0.000000 4.776429 5.692240 6.330029 2.186564 2.824002 1.093865 2.800308 4.111260 2.872021 5.101522 4.152577 5.119245 5.498848 7.406267 3.059368 0.000000 4.659592 5.538936 5.675602 2.171827 3.472772 1.093953 2.771842 4.514547 4.124251 5.768932 5.463048 6.169626 5.172670 6.615095 2.456976 1.768249 0.000000 3.889644 5.389287 5.424500 2.185372 2.767565 1.093577 3.493669 3.595656 3.373783 4.664364 4.489980 5.040276 4.825655 6.645631 2.493171 1.771114 1.771783 0.000000 4.718297 4.467227 5.828902 2.183052 2.805419 2.801557 1.094206 4.043523 2.905650 5.034696 4.161647 5.084730 4.832483 6.541745 3.059955 2.621843 3.141450 3.809105 0.000000 3.785410 2.922318 4.401609 2.184244 2.757602 3.492144 1.093050 3.489322 3.445856 4.570044 4.532566 5.012127 3.460225 4.919151 2.493177 3.811235 3.770496 4.339924 1.772391 0.000000 4.618052 4.324139 5.142883 2.173938 3.468212 2.767909 1.094036 4.469274 4.153526 5.726655 5.478422 6.154404 4.494961 5.673692 2.467361 3.127491 2.553639 3.772088 1.770094 1.772405 0.000000 4.566487 5.095854 6.426426 2.733118 2.147556 2.930998 3.023862 3.367722 1.084164 3.862078 2.143719 3.394131 5.250798 7.500232 3.775180 2.355110 3.864415 3.404430 2.462963 3.548165 3.930130 0.000000 2.579376 3.586715 4.258344 4.695295 3.413012 5.686870 5.612000 2.138328 3.861046 1.083533 3.401089 2.165102 3.313359 5.430509 4.652624 6.083195 6.598920 5.459346 5.997879 5.327083 6.539288 4.945205 0.000000 5.250232 5.822491 7.315785 4.692730 3.417158 5.089952 5.132134 3.844504 2.148224 3.392015 1.084145 2.154555 6.042097 8.447972 5.525526 4.632850 6.134545 5.206245 4.667394 5.285286 6.166480 2.462834 4.304748 0.000000 4.535376 5.242435 6.488948 5.434428 3.914405 6.167632 6.146828 3.386404 3.401563 2.149212 2.159413 1.083709 5.324158 7.628442 5.870813 6.118807 7.229413 6.036357 6.082552 6.006247 7.212609 4.292241 2.499646 2.491477 0.000000 2.346925 3.156766 1.009395 4.442060 4.567195 5.385010 5.281287 3.750768 5.924312 4.601403 6.511053 5.954142 2.023615 2.149584 3.466166 6.370022 5.623817 5.216780 6.274756 5.024602 5.534793 6.694547 4.427333 7.595089 6.726547 0.000000 4.304276 3.872553 2.073731 6.006035 6.324309 7.092793 6.365254 5.603758 7.665763 6.404402 8.285033 7.732812 3.310123 1.088234 5.015682 8.072653 7.126196 7.149602 7.416335 5.852352 6.408864 8.366461 6.151482 9.350356 8.460370 2.310486 0.000000 4.021035 2.882967 2.113142 5.042150 5.502479 6.275424 5.034529 5.062033 6.775838 6.008377 7.521679 7.191501 2.779523 1.092227 4.181649 7.157867 6.276649 6.589949 6.058255 4.395322 5.037308 7.350654 6.004269 8.536378 8.008798 2.849759 1.774415 0.000000 4.015689 2.846889 2.109836 5.879185 5.896214 7.214519 6.056209 5.074185 7.091704 5.652273 7.531247 6.896987 2.763632 1.091729 5.086615 8.057264 7.436238 7.387149 6.996645 5.308702 6.320899 7.856333 5.351204 8.547617 7.528512 2.884908 1.773286 1.776162 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8865,-.6174,-.8994;-1.6903,-.5066,1.2411;-3.0578,-.1997,-.5598;.7071,1.7159,-.1789;1.2189,.287,-.0965;1.5555,2.5637,-1.141;.6461,2.3589,1.2172;.42,-.814,-.4146;2.5292,.011,.321;.878,-2.1246,-.3346;3.0107,-1.2928,.4094;2.1845,-2.3682,.079;-1.8825,-.4402,.0326;-4.2675,.0338,.2198;-.3096,1.6899,-.5766;2.5839,2.6624,-.7814;1.133,3.5689,-1.2286;1.5854,2.1179,-2.1392;1.6454,2.4356,1.6562;.0192,1.772,1.8935;.228,3.3677,1.1508;3.1808,.8372,.582;.2066,-2.934,-.5959;4.0297,-1.4696,.7348;2.5511,-3.3859,.1439;-3.0844,-.1361,-1.5669;-5.0934,.1862,-.4722;-4.1645,.9204,.8494;-4.4928,-.8252,.8547; 0.9719980 0.5125970 0.3890354 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= 681 RedAO= T EigKep= 1.14D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 9.95D-07 NBFU= 679 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= 762 762 762 762 762 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.652371988272 -633.690849407774 -0.038477419502 -633.690863821938 -0.000014414164 -633.691022668465 -0.000158846527 -633.691030435291 -0.000007766826 -633.691032750924 -0.000002315633 -633.691032858149 -0.000000107225 -633.691032869209 -0.000000011059 -633.691032869800 -0.000000000591 -633.691032869881 -0.000000000082 -633.691032869900 -0.000000000019 -633.691032870 11 6.307129871927e+02 -3.289950362602e+03 1.119273235577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414393826 LenY= 1413807836 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. PT7654.100S 2024-09-17T04:12:00.000 -19.17623 -19.11137 -14.34619 -10.32971 -10.23646 -10.19695 -10.18546 -10.17720 -10.17590 -10.17586 -10.17449 -10.17393 -10.15133 -10.15080 -1.11832 -1.02961 -0.93808 -0.86437 -0.80294 -0.75946 -0.73692 -0.70976 -0.67901 -0.63325 -0.62801 -0.59052 -0.57387 -0.55561 -0.50565 -0.49897 -0.48874 -0.46391 -0.45708 -0.44556 -0.43893 -0.43003 -0.42588 -0.41306 -0.40671 -0.39520 -0.38240 -0.38067 -0.36787 -0.36217 -0.33850 -0.33776 -0.32480 -0.31682 -0.30498 -0.27260 -0.25838 -0.25135 -0.02056 -0.01441 0.00316 0.01500 0.02032 0.02609 0.02909 0.03570 0.04095 0.04118 0.04373 0.05504 0.05864 0.06386 0.06754 0.07134 0.07754 0.08142 0.08753 0.09408 0.09640 0.10387 0.10723 0.11501 0.12179 0.12292 0.12401 0.12712 0.13075 0.13842 0.14438 0.14914 0.15373 0.15960 0.16384 0.16656 0.17324 0.18008 0.18392 0.18691 0.19113 0.19460 0.19823 0.20076 0.20255 0.20624 0.20930 0.21107 0.21835 0.22156 0.22460 0.22583 0.23075 0.23453 0.23785 0.23905 0.24475 0.24855 0.25349 0.25679 0.25947 0.26449 0.27010 0.27345 0.27389 0.28122 0.28338 0.28924 0.29977 0.30207 0.30429 0.31123 0.31794 0.31860 0.33191 0.33458 0.34014 0.34669 0.35164 0.35466 0.35597 0.36269 0.36683 0.37965 0.38431 0.38857 0.39851 0.40067 0.40510 0.40905 0.41768 0.42414 0.42915 0.43152 0.43721 0.44814 0.45331 0.45853 0.46372 0.47100 0.47680 0.48138 0.48820 0.49047 0.49586 0.50192 0.50482 0.52200 0.53271 0.53743 0.54218 0.54554 0.55213 0.55477 0.56041 0.56468 0.57395 0.58114 0.58209 0.58926 0.59234 0.59376 0.60219 0.61014 0.61273 0.62077 0.62539 0.62888 0.63271 0.63965 0.64862 0.65378 0.65611 0.66100 0.66811 0.67068 0.67925 0.68358 0.68736 0.69739 0.70334 0.70931 0.71459 0.71828 0.72700 0.73436 0.73878 0.74886 0.75349 0.75634 0.76940 0.77392 0.77900 0.78388 0.78682 0.80146 0.81148 0.81656 0.82129 0.83029 0.84487 0.84639 0.86103 0.87065 0.87538 0.88088 0.88522 0.89282 0.89575 0.90693 0.92299 0.92982 0.94049 0.94695 0.95909 0.97279 0.99331 1.00051 1.00287 1.01980 1.02905 1.03418 1.03547 1.04148 1.05026 1.05678 1.06166 1.06494 1.07499 1.08100 1.08163 1.09839 1.10739 1.11068 1.12212 1.12770 1.13514 1.14616 1.15058 1.15305 1.15883 1.16626 1.17300 1.18274 1.18711 1.19607 1.19789 1.21366 1.22234 1.22978 1.23668 1.24139 1.24550 1.24882 1.25807 1.26619 1.26995 1.27948 1.28503 1.28801 1.29670 1.30524 1.31072 1.31096 1.31941 1.32527 1.33418 1.34555 1.35313 1.35856 1.36528 1.37357 1.37861 1.39008 1.39673 1.40385 1.41424 1.42204 1.42590 1.43624 1.43957 1.44197 1.45124 1.46004 1.46471 1.47209 1.48093 1.48758 1.50384 1.50794 1.51207 1.51579 1.51838 1.52776 1.53757 1.54656 1.55822 1.57008 1.58015 1.58475 1.59791 1.61973 1.62661 1.64390 1.64950 1.66521 1.68780 1.69746 1.71261 1.71473 1.72032 1.74870 1.75514 1.77579 1.78241 1.81477 1.82824 1.84367 1.85702 1.86905 1.88296 1.89363 1.90599 1.92310 1.92684 1.94107 1.96416 1.97415 1.99135 2.00055 2.02844 2.04264 2.05329 2.06223 2.06754 2.08024 2.09299 2.10330 2.11873 2.12715 2.14015 2.14113 2.15497 2.16586 2.18226 2.18790 2.21710 2.24798 2.26562 2.28180 2.29447 2.30570 2.32885 2.36156 2.36972 2.40423 2.41563 2.42454 2.43998 2.44242 2.46158 2.48132 2.49580 2.50824 2.52903 2.55440 2.56531 2.57997 2.64627 2.66414 2.67691 2.71061 2.73748 2.73970 2.76838 2.77516 2.77981 2.78995 2.79750 2.80264 2.81013 2.82882 2.84499 2.85177 2.86298 2.86956 2.87091 2.88336 2.89934 2.90267 2.90886 2.91624 2.92588 2.93026 2.94043 2.95395 2.97268 2.98552 2.99280 3.02148 3.03245 3.04290 3.05451 3.05826 3.07713 3.08232 3.10035 3.11077 3.13326 3.14578 3.15061 3.16383 3.17631 3.18379 3.19617 3.20544 3.22763 3.23242 3.25601 3.26083 3.26592 3.27186 3.27673 3.28301 3.29078 3.30315 3.32144 3.32460 3.33144 3.34947 3.36089 3.37878 3.38891 3.39427 3.40352 3.42140 3.42533 3.43841 3.45790 3.46743 3.48393 3.48626 3.49784 3.51620 3.55618 3.56163 3.57830 3.57974 3.59567 3.60687 3.61721 3.63316 3.63978 3.67730 3.68874 3.69879 3.70837 3.73718 3.74846 3.75526 3.76236 3.77624 3.77920 3.79887 3.81169 3.82076 3.83106 3.83826 3.86103 3.86926 3.89558 3.92125 3.93310 3.94878 3.96648 3.97621 4.02130 4.02871 4.07016 4.09107 4.10148 4.11204 4.13718 4.16358 4.18005 4.18744 4.20366 4.23249 4.23596 4.24491 4.24791 4.26574 4.28669 4.30082 4.30956 4.31830 4.32712 4.33925 4.34525 4.35259 4.35640 4.38003 4.38735 4.39552 4.39965 4.41354 4.42155 4.43050 4.43768 4.45683 4.47415 4.48256 4.49548 4.53870 4.55735 4.56902 4.57065 4.58206 4.59320 4.60511 4.62520 4.63230 4.64014 4.65557 4.67447 4.69859 4.70976 4.71580 4.73238 4.75599 4.76813 4.77502 4.79085 4.79757 4.84026 4.87163 4.92708 4.95577 4.98196 4.99995 5.03588 5.10779 5.13226 5.18955 5.24824 5.25509 5.29547 5.33053 5.35835 5.39331 5.43483 5.47294 5.49735 5.54897 5.55900 5.58437 5.62397 5.65441 5.71164 5.76074 5.77418 5.78405 5.79562 5.80954 5.82385 5.83238 5.83979 5.87123 5.91879 5.92849 5.96919 6.00094 6.07440 6.13531 6.18254 6.24610 6.28406 6.38189 6.61773 6.64909 6.78502 7.00320 7.08850 7.09941 7.13771 7.16273 7.17351 7.18840 7.26353 7.27866 7.28864 7.30562 7.31606 7.31989 7.33594 7.34153 7.34960 7.38651 7.39645 7.42048 7.43953 7.45642 7.47381 7.51510 7.52599 7.57253 7.58901 7.63039 7.65143 7.67867 7.70353 7.73409 7.81352 7.81480 7.87530 7.91489 7.94268 7.94955 7.96330 7.98800 7.99626 8.00874 8.05059 8.06084 8.10568 8.17088 8.17824 8.24763 8.29811 8.32383 8.35180 8.40540 8.49764 8.51425 8.58995 8.60677 8.89534 9.38134 10.36588 10.60910 10.79440 11.18938 11.34131 14.41545 14.44737 14.46943 14.47767 14.61969 14.68361 14.82968 14.96875 15.12807 15.18536 24.07076 24.33893 24.36478 24.39544 24.54341 24.95821 24.98614 25.20741 25.37055 25.41716 25.79380 36.16771 50.25013 50.47935 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.727887 -0.806670 -0.851485 0.100838 0.641182 -0.525053 -0.540089 0.411110 -0.306183 -0.231559 -0.483535 -0.173550 1.105959 -0.085934 0.140938 0.166656 0.155350 0.155783 0.165288 0.155791 0.156385 0.151384 0.155861 0.155940 0.156534 0.273133 0.156623 0.166229 0.160965 -0.00000 -1.9503 1.3270 -3.4330 4.1653 -61.3223 -78.2538 -90.7036 -2.1941 10.4864 1.4885 15.4376 -1.4939 -13.9437 -2.1941 10.4864 1.4885 -88.7175 -16.8495 -15.8284 1.7143 -0.4897 -11.1038 -14.2127 5.3714 -2.1523 -2.9244 -1997.9578 -1221.2843 -392.7950 -22.3300 108.6661 -28.7478 4.8592 31.7904 2.3921 -606.9495 -470.7655 -299.2501 -3.5840 7.7346 3.4800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isoprocarb CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6910329 RMSD=4.299e-09 Dipole=0.7681142,-0.4935871,-1.3608612 Quadrupole=11.3462935,-1.242689,-10.1036044,-1.1274453,-8.0789411,-1.4713086 PG=C01 [X(C11H15N1O2)] 0 0.8545486565 0.6165993655 -0.919037157 0 1.6962806228 0.5506362898 1.2086382067 0 3.047322892 0.2965348108 -0.6127797127 0 -0.6228449814 -1.7815829706 -0.164623601 0 -1.1958558272 -0.3762527144 -0.0792477895 0 -1.4480870069 -2.6700712497 -1.1099847793 0 -0.5113612946 -2.4151578711 1.2326102288 0 -0.4515203256 0.757533473 -0.4141338823 0 -2.5102607378 -0.1564751036 0.3581030026 0 -0.9655435922 2.0469829211 -0.3315850299 0 -3.0474350721 1.1251260068 0.4495320119 0 -2.2748133546 2.2344689954 0.1020070426 0 1.8721176955 0.4874913456 -0.0025337938 0 4.2783375741 0.1199203804 0.1481979572 0 0.3853054915 -1.7124942182 -0.5786582758 0 -2.4652484128 -2.8125188562 -0.7336441024 0 -0.9830185755 -3.656086116 -1.2006473714 0 -1.5134268839 -2.2304369181 -2.1091656535 0 -1.4992719252 -2.5339985008 1.6877972382 0 0.0996184257 -1.7982576591 1.8966111411 0 -0.0502405677 -3.4048384217 1.1632208736 0 -3.1205343513 -1.0095198822 0.6324964911 0 -0.334770011 2.8839856006 -0.6065300946 0 -4.0679001392 1.2583146009 0.7905352255 0 -2.6849128371 3.2353396404 0.1691034939 0 3.0607284241 0.2297434838 -1.6198735124 0 5.0991278792 0.0011111804 -0.5563880485 0 4.2246017822 -0.7675420059 0.7826136433 0 4.475518013 0.9907960027 0.776344631