Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization Isoprocarb CONF14 gas 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 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:.8911,.4275,.7761;1.6383,.7623,-1.3341;3.0529,.2381,.3766;-.6688,-1.8235,-.0386;-1.2135,-.4121,-.0053;-1.389,-2.7262,-1.0351;-.7017,-2.4344,1.3646;-.413,.6588,.3853;-2.5411,-.1246,-.3098;-.8961,1.9528,.4564;-3.045,1.165,-.238;-2.2211,2.2097,.1463;1.8531,.5025,-.1822;4.2819,.2407,-.3707;.3742,-1.7805,-.3616;-.8757,-3.6858,-1.104;-1.4103,-2.2877,-2.0328;-2.4166,-2.9379,-.7349;-1.7284,-2.5133,1.7265;-.1432,-1.8319,2.0802;-.2708,-3.4371,1.3617;-3.2014,-.9238,-.6191;-.2336,2.7531,.7596;-4.082,1.3508,-.4841;-2.6029,3.2203,.2013;3.0821,.0394,1.3611;4.0641,.459,-1.4121;4.7771,-.7301,-.3221;4.9723,1.0003,-.0006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488755/Gau-520880.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488755/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF14 gas 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 1.3808 1.36 1.2001 1.3497 1.4383 1.0048 1.5132 1.5253 1.5308 1.0927 1.393 1.3921 1.0904 1.0901 1.0912 1.0914 1.0895 1.0914 1.3831 1.3864 1.0819 1.3848 1.0823 1.3848 1.0819 1.0817 1.0861 1.091 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 117.3439 122.9605 118.0523 118.9849 113.3545 110.1388 108.267 110.6377 106.3137 107.889 121.0872 122.0845 116.783 109.866 111.6587 112.3207 107.7781 106.8549 108.1444 110.674 111.7333 110.8353 107.7248 107.8141 107.9026 119.5581 118.1695 122.2044 121.8319 119.4719 118.6945 119.754 119.4981 120.7471 119.9891 119.7569 120.2539 119.4337 119.9725 120.5933 124.1729 109.0414 126.7856 109.0994 111.2917 111.4498 108.2181 108.1883 108.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.8417 -91.0907 0.4113 -179.4604 -179.8107 0.3218 -0.3731 179.7594 -1.3298 -120.6725 118.0735 179.2376 59.8949 -61.3591 -153.7051 28.8218 81.7356 -95.7375 -36.0125 146.5144 172.9557 53.4309 -68.2538 -62.7555 177.7197 56.0349 54.1319 -65.3929 172.9224 62.9049 -57.1427 -177.5259 -63.2026 176.7497 56.3665 -179.1136 60.8387 -59.5445 -1.3957 -178.3405 176.2062 -0.7386 177.9921 -2.4935 0.4161 179.9305 -176.2897 3.387 0.6957 -179.6276 -0.056 179.8741 -179.5741 0.356 -0.3 179.9649 -179.9725 0.2923 -0.0102 179.7233 -179.9399 -0.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 412 909.7627720358 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= 1.36D-06 NBF= 398 NBsUse= 397 1.00D-06 EigRej= 9.76D-07 NBFU= 397 Berny optimization. local minimum Step number 27 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00287 0.00292 0.00370 0.00431 0.00491 0.01069 0.01574 0.02216 0.02247 0.02264 0.02285 0.02287 0.02292 0.02298 0.02311 0.02464 0.04171 0.04925 0.05455 0.05532 0.05599 0.05689 0.05904 0.07482 0.07703 0.08106 0.13747 0.15445 0.15879 0.15973 0.15996 0.16000 0.16000 0.16003 0.16004 0.16017 0.16036 0.16131 0.16446 0.16669 0.17365 0.18509 0.21650 0.22003 0.22631 0.23250 0.24440 0.25030 0.25812 0.28275 0.29651 0.30233 0.31688 0.33642 0.34501 0.34628 0.34658 0.34682 0.34734 0.34791 0.34801 0.35112 0.35255 0.35685 0.35766 0.35810 0.35923 0.36859 0.39596 0.43455 0.43601 0.46747 0.47375 0.47860 0.48746 0.49448 0.50727 0.52082 0.54885 1.04794 -2.83096566e-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 2.64886 2.60323 2.28321 2.56555 2.74670 1.90411 2.87449 2.89786 2.91367 2.06754 2.64484 2.64343 2.06584 2.06516 2.06779 2.06804 2.06293 2.06788 2.62121 2.63507 2.04604 2.63139 2.04717 2.63047 2.04870 2.04794 2.05840 2.06230 2.06982 2.05372 2.12351 2.04444 2.09320 1.98645 1.92362 1.86804 1.93325 1.86574 1.88179 2.09978 2.14872 2.03428 1.91595 1.94622 1.95075 1.88668 1.87126 1.89032 1.92669 1.93897 1.92983 1.88833 1.88691 1.89163 2.08977 2.05081 2.14106 2.12441 2.08423 2.07452 2.08641 2.07532 2.12145 2.09733 2.08883 2.09702 2.08287 2.09497 2.10534 2.17249 1.90483 2.20566 1.89619 1.91179 1.95613 1.90245 1.89207 1.90447 1.47915 -1.72066 -0.00113 -3.12196 -3.04340 0.11945 -0.12606 3.03679 -0.52817 -2.60459 1.56217 2.84381 0.76739 -1.34904 -2.77354 0.39987 1.32559 -1.78418 -0.71627 2.45714 3.02286 0.93244 -1.18631 -1.08142 3.11135 0.99259 0.96426 -1.12615 3.03828 1.11597 -0.97891 -3.08002 -1.09810 3.09020 0.98909 -3.13391 1.05440 -1.04671 -0.03507 -3.11530 3.07673 -0.00350 3.11137 -0.03602 0.00048 3.13628 -3.07704 0.06572 0.00449 -3.13594 0.00150 3.14001 -3.13433 0.00418 -0.00233 -3.14015 3.13807 0.00024 -0.00057 3.13724 -3.13906 -0.00126 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00012 0.00013 -0.00005 -0.00004 -0.00008 -0.00007 -0.00004 -0.00003 0.00040 0.00041 0.00041 0.00035 0.00036 0.00036 -0.00021 -0.00024 -0.00021 -0.00024 -0.00023 -0.00026 0.00007 0.00008 0.00007 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00009 0.00008 0.00007 0.00007 0.00006 0.00005 0.00009 0.00008 0.00007 0.00002 0.00001 0.00005 0.00004 0.00002 0.00003 -0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00003 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -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 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00019 0.00013 0.00004 0.00001 -0.00011 -0.00014 0.00024 0.00021 0.00017 0.00015 0.00016 -0.00017 -0.00019 -0.00019 -0.00004 0.00006 -0.00006 0.00003 -0.00003 0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 0.00002 -0.00013 -0.00007 -0.00002 -0.00004 0.00007 0.00005 0.00009 0.00008 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00031 0.00026 -0.00001 -0.00003 -0.00019 -0.00020 0.00020 0.00018 0.00057 0.00057 0.00057 0.00018 0.00017 0.00018 -0.00025 -0.00019 -0.00027 -0.00021 -0.00026 -0.00020 0.00003 0.00003 0.00003 0.00007 0.00006 0.00006 0.00005 0.00005 0.00005 0.00007 0.00007 0.00006 0.00003 0.00004 0.00003 0.00005 0.00005 0.00005 -0.00002 0.00003 -0.00008 -0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00000 -0.00001 0.00002 -0.00002 0.00001 2.64884 2.60324 2.28321 2.56555 2.74670 1.90411 2.87450 2.89787 2.91367 2.06754 2.64486 2.64342 2.06584 2.06516 2.06779 2.06804 2.06293 2.06788 2.62121 2.63508 2.04604 2.63140 2.04717 2.63046 2.04870 2.04794 2.05841 2.06230 2.06982 2.05373 2.12355 2.04446 2.09323 1.98647 1.92364 1.86802 1.93324 1.86573 1.88178 2.09976 2.14874 2.03428 1.91596 1.94624 1.95074 1.88668 1.87125 1.89031 1.92668 1.93898 1.92983 1.88833 1.88691 1.89163 2.08976 2.05082 2.14105 2.12442 2.08424 2.07451 2.08642 2.07532 2.12144 2.09733 2.08883 2.09702 2.08287 2.09496 2.10535 2.17251 1.90481 2.20565 1.89621 1.91181 1.95611 1.90244 1.89206 1.90446 1.47946 -1.72041 -0.00114 -3.12199 -3.04359 0.11925 -0.12586 3.03697 -0.52759 -2.60403 1.56274 2.84399 0.76756 -1.34886 -2.77379 0.39968 1.32532 -1.78439 -0.71653 2.45694 3.02289 0.93247 -1.18628 -1.08135 3.11141 0.99266 0.96431 -1.12611 3.03832 1.11604 -0.97884 -3.07995 -1.09807 3.09024 0.98912 -3.13386 1.05445 -1.04666 -0.03509 -3.11527 3.07665 -0.00353 3.11136 -0.03603 0.00053 3.13633 -3.07700 0.06576 0.00448 -3.13595 0.00146 3.13999 -3.13436 0.00416 -0.00230 -3.14015 3.13809 0.00024 -0.00057 3.13726 -3.13908 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001505 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.150807e-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 1.4017 1.3776 1.2082 1.3576 1.4535 1.0076 1.5211 1.5335 1.5418 1.0941 1.3996 1.3988 1.0932 1.0928 1.0942 1.0944 1.0917 1.0943 1.3871 1.3944 1.0827 1.3925 1.0833 1.392 1.0841 1.0837 1.0893 1.0913 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 117.6697 121.6684 117.1378 119.9318 113.815 110.2151 107.0309 110.767 106.8989 107.8184 120.3085 123.1127 116.5554 109.776 111.5105 111.7695 108.0989 107.215 108.3071 110.3912 111.0945 110.5711 108.1934 108.112 108.3823 119.7351 117.5025 122.6735 121.72 119.4177 118.8615 119.5427 118.9069 121.5504 120.1681 119.6813 120.1503 119.3398 120.0327 120.6271 124.4744 109.1385 126.3751 108.6438 109.5376 112.078 109.0022 108.4075 109.1179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.7492 -98.5868 -0.0648 -178.875 -174.3742 6.844 -7.2229 173.9952 -30.2617 -149.2321 89.5057 162.9385 43.9681 -77.294 -158.9123 22.9107 75.9508 -102.2261 -41.0395 140.7835 173.197 53.425 -67.9708 -61.9608 178.2672 56.8714 55.2481 -64.5238 174.0804 63.9404 -56.0874 -176.472 -62.9167 177.0555 56.6709 -179.5598 60.4125 -59.9721 -2.0091 -178.4936 176.2839 -0.2006 178.2681 -2.064 0.0276 179.6955 -176.3014 3.7655 0.2572 -179.676 0.0858 179.9093 -179.5839 0.2396 -0.1334 -179.9175 179.798 0.0138 -0.0324 179.7504 -179.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257882566 0 0 0 0 0 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 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5.476198 6.087216 5.803809 4.914022 6.712222 5.740368 7.354031 6.933736 2.581243 1.089261 4.122578 6.100921 6.044220 7.118319 6.853307 5.481890 5.897322 7.357242 5.657240 8.365987 7.693906 2.976832 0.000000 4.295284 3.805037 2.089156 5.787735 6.230972 6.871672 5.971790 5.581401 7.584081 6.450405 8.261416 7.768243 3.292754 1.091321 4.813141 6.773496 7.082915 7.833725 7.029024 5.436436 5.930223 8.254832 6.252840 9.326254 8.531119 2.432204 1.775271 0.000000 4.105808 3.308911 2.123466 6.163002 6.188223 7.327628 6.597824 5.267587 7.419098 5.800662 7.823637 7.109236 2.998482 1.095302 5.241947 7.467708 7.363655 8.275483 7.588252 6.009833 6.826420 8.230490 5.394002 8.862544 7.708302 2.647643 1.771907 1.781471 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:-.8881,-.516,.7937;-1.6658,-.5182,-1.3596;-3.0528,-.1368,.4235;.7084,1.7133,-.0349;1.2455,.2902,-.0234;1.5008,2.6669,-.9373;.6263,2.2633,1.4032;.4231,-.772,.3693;2.5652,-.0313,-.3578;.8705,-2.0837,.4273;3.0368,-1.3424,-.3032;2.1897,-2.3747,.0897;-1.8637,-.4082,-.1728;-4.2924,-.0865,-.3339;-.3089,1.6686,-.4349;.992,3.6329,-.9917;1.5926,2.2739,-1.9529;2.5066,2.852,-.5482;1.6262,2.333,1.8425;.0196,1.6146,2.0379;.1823,3.2635,1.4075;3.2404,.7543,-.6729;.1797,-2.8595,.7348;4.0657,-1.5544,-.5711;2.5473,-3.3969,.1309;-3.0797,-.1673,1.4303;-4.068,.243,-1.3476;-4.9744,.6286,.1293;-4.7814,-1.065,-.3886; 0.9724803 0.5100674 0.3885609 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= 1.01D-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 -5.42634559e-01 4.19429310e-01 7.74012452e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.002120280 -0.003639193 0.012261848 -0.001587888 0.002865623 -0.015416915 0.003658518 -0.001590482 0.004209469 0.001922693 -0.000330971 -0.001653013 0.000488311 -0.001858861 -0.000283272 -0.001166144 -0.003253732 -0.003081867 0.001004926 -0.001956315 0.004379089 -0.008021965 0.001965795 -0.001395350 -0.004216999 -0.003591254 -0.002000124 0.002526369 0.004334156 0.002134059 -0.004998455 0.000590535 -0.000948737 -0.001741872 0.005227853 0.000004025 0.004724184 -0.000868441 0.003764731 0.007264177 0.000001250 -0.004210303 0.001511111 0.002037835 0.000570176 0.001096895 -0.001926128 0.000034963 -0.000151612 0.001190573 -0.001565761 -0.001630833 -0.000044943 0.000822746 -0.002127054 0.000069941 0.000240969 0.001172845 0.001902333 0.000630591 0.000819191 -0.002013689 -0.000313849 -0.000322832 -0.000534171 -0.000116644 0.001632428 -0.000231562 0.000164290 -0.001523889 0.000311621 -0.000395736 -0.000509084 0.001459847 0.000093550 -0.002038999 -0.000195865 0.002462984 -0.001743653 0.000523593 -0.001672698 0.000721615 -0.002192642 0.000279470 0.001117735 0.001747295 0.001001311 0.015416915 0.003169059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.635163889234 -633.635165060938 -0.000001171704 -633.635165040247 0.000000020691 -633.635165082555 -0.000000042308 -633.635165083767 -0.000000001212 -633.635165083940 -0.000000000173 -633.635165083899 0.000000000041 -633.635165083988 -0.000000000090 -633.635165083977 0.000000000011 -633.635165084 9 6.309263337970e+02 -3.290573823260e+03 1.119038881002e+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) PT55727.700S 2024-09-17T02:58:13.000 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 -0.045792 -0.253531 -0.313742 0.093294 1.176746 -0.516090 -0.564145 -0.506546 -0.468456 0.092619 -0.373330 -0.126150 -0.140369 -0.237379 0.146123 0.138686 0.153132 0.125417 0.139850 0.146068 0.134196 0.115699 0.116094 0.120837 0.124347 0.264510 0.176228 0.139560 0.142126 -0.00000 -19.17062 -19.10112 -14.34997 -10.32493 -10.23409 -10.21263 -10.18499 -10.18170 -10.17752 -10.17688 -10.17556 -10.17497 -10.15937 -10.15833 -1.11672 -1.02871 -0.94107 -0.86422 -0.80658 -0.76167 -0.73976 -0.71617 -0.68664 -0.63760 -0.62906 -0.59343 -0.57556 -0.55878 -0.50069 -0.49823 -0.49227 -0.46721 -0.46002 -0.45161 -0.44063 -0.43920 -0.42456 -0.42069 -0.40727 -0.40341 -0.39018 -0.38058 -0.36522 -0.36241 -0.34488 -0.34236 -0.33114 -0.31142 -0.29186 -0.27207 -0.25535 -0.24671 -0.01539 -0.01431 -0.00455 0.00769 0.01476 0.01923 0.02818 0.03393 0.03471 0.03706 0.04348 0.05220 0.05500 0.05851 0.06316 0.06900 0.07618 0.08035 0.08704 0.09014 0.09459 0.09929 0.10496 0.11116 0.11719 0.11938 0.12479 0.12919 0.13286 0.13604 0.14043 0.14903 0.15357 0.15956 0.16284 0.17020 0.17384 0.17610 0.17998 0.18405 0.19303 0.19621 0.19841 0.20280 0.20509 0.20819 0.20905 0.21259 0.21377 0.22069 0.22355 0.22863 0.23317 0.23486 0.24120 0.24207 0.24473 0.24936 0.25715 0.25957 0.26250 0.27160 0.27542 0.27859 0.28431 0.28776 0.28926 0.29601 0.30704 0.31637 0.32168 0.32885 0.33107 0.33956 0.34599 0.35129 0.36299 0.36589 0.36908 0.38703 0.39646 0.39999 0.40769 0.42045 0.43222 0.43559 0.45033 0.46190 0.46882 0.48372 0.49010 0.50670 0.51465 0.51924 0.52699 0.53886 0.54543 0.55329 0.55707 0.56876 0.58042 0.58278 0.59061 0.60470 0.60683 0.61026 0.62507 0.63514 0.63925 0.65056 0.65919 0.66455 0.67094 0.67759 0.68525 0.69125 0.69391 0.70491 0.70969 0.71688 0.71970 0.72532 0.73211 0.73860 0.75162 0.76368 0.77085 0.78090 0.79029 0.79669 0.81760 0.83319 0.84238 0.84893 0.86303 0.87842 0.88117 0.88701 0.90491 0.92108 0.93230 0.93877 0.94458 0.98392 1.00223 1.01413 1.02943 1.04220 1.05399 1.05924 1.08558 1.09449 1.11271 1.11623 1.13460 1.13845 1.16482 1.17593 1.19914 1.22310 1.24048 1.25709 1.26513 1.28238 1.29631 1.33941 1.35281 1.35957 1.38269 1.39678 1.44199 1.44365 1.44837 1.46392 1.47389 1.48487 1.49814 1.50453 1.50734 1.52638 1.52851 1.53501 1.55201 1.55516 1.56430 1.56910 1.57321 1.58033 1.59924 1.60604 1.62943 1.63712 1.65311 1.65550 1.66824 1.68901 1.69840 1.71685 1.72783 1.73510 1.74815 1.75786 1.76989 1.77620 1.78593 1.79760 1.81654 1.83227 1.84802 1.86014 1.86367 1.88970 1.90175 1.92529 1.93031 1.94398 1.95820 1.96188 1.97654 1.98909 2.00789 2.02203 2.04149 2.04360 2.04948 2.06540 2.07562 2.11520 2.12387 2.13626 2.16286 2.18404 2.20722 2.24179 2.25586 2.29979 2.30978 2.32780 2.34238 2.37052 2.39090 2.39678 2.40507 2.42637 2.43119 2.45078 2.47090 2.49143 2.50997 2.52289 2.53814 2.54389 2.55062 2.56268 2.57362 2.59565 2.61552 2.62716 2.65433 2.66834 2.69295 2.69796 2.70408 2.71250 2.72254 2.72752 2.74053 2.76120 2.76867 2.77578 2.78681 2.79140 2.80020 2.82230 2.83428 2.84982 2.87058 2.88847 2.89993 2.90702 2.91861 2.92257 2.94492 2.96280 2.97717 3.03364 3.04253 3.08144 3.09438 3.13773 3.15181 3.18895 3.21349 3.23425 3.29379 3.34573 3.36665 3.41051 3.41478 3.42438 3.46074 3.54431 3.57610 3.60383 3.63811 3.68333 3.75338 3.77610 3.78670 3.81201 3.81635 3.84404 3.84587 3.86581 3.95236 4.02350 4.03992 4.09651 4.12142 4.17975 4.22438 4.28521 4.42920 4.80511 4.84931 4.90696 5.10694 5.18549 5.23176 5.45879 5.75726 5.91228 23.58917 23.84825 23.86454 23.91728 23.94633 23.97057 23.98161 23.99070 24.08319 24.09964 24.19769 35.59681 49.95791 50.04150 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 -0.040308 -0.250537 -0.312680 0.193268 1.716159 -0.515102 -0.571325 -1.222652 -0.979709 0.606620 -0.154000 -0.307143 -0.147522 -0.240549 0.159379 0.141193 0.154301 0.127259 0.138471 0.149091 0.134928 0.122233 0.117183 0.122613 0.126030 0.269684 0.173925 0.136049 0.153139 -0.00000 -5.98065841e-01 2.04953724e-01 7.73985348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5201 0.5209 1.9673 2.5401 -68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983 11.3270 -0.6577 -10.6693 -1.0118 -6.3267 -2.4983 -68.1907 -16.4063 7.0435 -1.5524 -4.7066 2.7691 -13.0937 5.0080 1.9237 3.3171 -2190.5045 -1255.1462 -397.0609 -10.7716 -47.1281 -22.4957 -12.4856 -19.5827 -7.0073 -618.5578 -484.9606 -299.8771 2.7406 -0.4361 5.0340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -633.6351651 3.094E-9 3.788E-6 8.4707788,-0.7181759,-7.7526029,-0.6870311,4.5980864,2.3195917 C01 [X(C11H15N1O2)] 0.6049645 -0.2211764 0.764095 -0.000007733 0.000000054 0.000001404 0.000005263 -0.000000057 -0.000005897 0.000006904 0.000003769 -0.000000555 0.000002547 -0.000001488 0.000004172 -0.000011780 -0.000002326 -0.000009823 -0.000000660 -0.000002845 -0.000001088 0.000001611 -0.000000273 -0.000003396 0.000018171 0.000006461 0.000006114 0.000004457 -0.000005031 0.000002949 0.000002560 -0.000003773 0.000000762 -0.000000131 0.000006904 0.000000917 -0.000004566 -0.000002071 -0.000002129 -0.000008169 0.000001999 0.000004417 -0.000003296 -0.000002526 0.000000167 -0.000003535 -0.000000789 0.000000284 0.000000112 -0.000000839 0.000000195 -0.000000267 0.000000480 -0.000000610 -0.000000283 0.000000612 0.000000584 -0.000001146 0.000000326 0.000000481 0.000000948 0.000001781 0.000001427 0.000000555 -0.000000452 -0.000000011 -0.000000191 0.000000867 0.000001231 0.000000379 0.000000817 -0.000000179 -0.000000041 -0.000000232 -0.000000195 0.000001076 0.000000415 0.000000829 -0.000003366 -0.000001340 0.000003317 0.000002457 -0.000000813 -0.000006150 -0.000001137 -0.000000533 0.000000408 -0.000000737 0.000000905 0.000000374 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization Isoprocarb CONF14 gas 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; Optimization Isoprocarb CONF14 gas 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 1.4017 1.3776 1.2082 1.3576 1.4535 1.0076 1.5211 1.5335 1.5418 1.0941 1.3996 1.3988 1.0932 1.0928 1.0942 1.0944 1.0917 1.0943 1.3871 1.3944 1.0827 1.3925 1.0833 1.392 1.0841 1.0837 1.0893 1.0913 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 117.6697 121.6684 117.1378 119.9318 113.815 110.2151 107.0309 110.767 106.8989 107.8184 120.3085 123.1127 116.5554 109.776 111.5105 111.7695 108.0989 107.215 108.3071 110.3912 111.0945 110.5711 108.1934 108.112 108.3823 119.7351 117.5025 122.6735 121.72 119.4177 118.8615 119.5427 118.9069 121.5504 120.1681 119.6813 120.1503 119.3398 120.0327 120.6271 124.4744 109.1385 126.3751 108.6438 109.5376 112.078 109.0022 108.4075 109.1179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 84.7492 -98.5868 -0.0648 -178.875 -174.3742 6.844 -7.2229 173.9952 -30.2617 -149.2321 89.5057 162.9385 43.9681 -77.294 -158.9123 22.9107 75.9508 -102.2261 -41.0395 140.7835 173.197 53.425 -67.9708 -61.9608 178.2672 56.8714 55.2481 -64.5238 174.0804 63.9404 -56.0874 -176.472 -62.9167 177.0555 56.6709 -179.5598 60.4125 -59.9721 -2.0091 -178.4936 176.2839 -0.2006 178.2681 -2.064 0.0276 179.6955 -176.3014 3.7655 0.2572 -179.676 0.0858 179.9093 -179.5839 0.2396 -0.1334 -179.9175 179.798 0.0138 -0.0324 179.7504 -179.8551 -0.0723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00231 0.00270 0.00345 0.00426 0.00544 0.00881 0.01688 0.01717 0.01737 0.01836 0.02083 0.02361 0.02448 0.02640 0.02779 0.02932 0.03967 0.04466 0.04566 0.04622 0.04670 0.04751 0.05381 0.06098 0.06197 0.07956 0.10880 0.11479 0.11571 0.11912 0.12137 0.12281 0.12403 0.13013 0.13408 0.13868 0.14586 0.15200 0.17083 0.17357 0.17894 0.18134 0.18942 0.19190 0.19436 0.19518 0.19935 0.22231 0.22933 0.24277 0.27989 0.28555 0.28646 0.30843 0.32414 0.32495 0.32925 0.33036 0.33234 0.33424 0.33763 0.34097 0.34126 0.34306 0.34568 0.35315 0.35608 0.35709 0.36223 0.36961 0.37706 0.40978 0.42321 0.44764 0.46637 0.47392 0.48429 0.50419 0.51252 0.84935 Angle between quadratic step and forces= 79.62 degrees. 1 2 0.00037164 0.00000013 0.00000012 0.00000001 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 2.64886 2.60323 2.28321 2.56555 2.74670 1.90411 2.87449 2.89786 2.91367 2.06754 2.64484 2.64343 2.06584 2.06516 2.06779 2.06804 2.06293 2.06788 2.62121 2.63507 2.04604 2.63139 2.04717 2.63047 2.04870 2.04794 2.05840 2.06230 2.06982 2.05372 2.12351 2.04444 2.09320 1.98645 1.92362 1.86804 1.93325 1.86574 1.88179 2.09978 2.14872 2.03428 1.91595 1.94622 1.95075 1.88668 1.87126 1.89032 1.92669 1.93897 1.92983 1.88833 1.88691 1.89163 2.08977 2.05081 2.14106 2.12441 2.08423 2.07452 2.08641 2.07532 2.12145 2.09733 2.08883 2.09702 2.08287 2.09497 2.10534 2.17249 1.90483 2.20566 1.89619 1.91179 1.95613 1.90245 1.89207 1.90447 1.47915 -1.72066 -0.00113 -3.12196 -3.04340 0.11945 -0.12606 3.03679 -0.52817 -2.60459 1.56217 2.84381 0.76739 -1.34904 -2.77354 0.39987 1.32559 -1.78418 -0.71627 2.45714 3.02286 0.93244 -1.18631 -1.08142 3.11135 0.99259 0.96426 -1.12615 3.03828 1.11597 -0.97891 -3.08002 -1.09810 3.09020 0.98909 -3.13391 1.05440 -1.04671 -0.03507 -3.11530 3.07673 -0.00350 3.11137 -0.03602 0.00048 3.13628 -3.07704 0.06572 0.00449 -3.13594 0.00150 3.14001 -3.13433 0.00418 -0.00233 -3.14015 3.13807 0.00024 -0.00057 3.13724 -3.13906 -0.00126 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00000 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00032 0.00029 0.00001 -0.00001 -0.00023 -0.00025 0.00032 0.00029 0.00083 0.00082 0.00082 0.00028 0.00026 0.00027 -0.00025 -0.00023 -0.00025 -0.00023 -0.00025 -0.00023 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00006 -0.00002 -0.00007 -0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00000 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00032 0.00029 0.00001 -0.00001 -0.00023 -0.00025 0.00032 0.00029 0.00083 0.00082 0.00082 0.00028 0.00026 0.00027 -0.00025 -0.00023 -0.00025 -0.00023 -0.00025 -0.00023 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00006 -0.00002 -0.00007 -0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 2.64882 2.60323 2.28322 2.56555 2.74669 1.90411 2.87451 2.89787 2.91367 2.06754 2.64487 2.64341 2.06584 2.06516 2.06780 2.06804 2.06293 2.06788 2.62120 2.63509 2.04604 2.63140 2.04717 2.63045 2.04870 2.04794 2.05842 2.06230 2.06982 2.05374 2.12357 2.04444 2.09325 1.98645 1.92364 1.86802 1.93323 1.86574 1.88179 2.09974 2.14875 2.03428 1.91595 1.94623 1.95073 1.88668 1.87126 1.89031 1.92668 1.93898 1.92983 1.88833 1.88691 1.89163 2.08976 2.05083 2.14104 2.12441 2.08424 2.07452 2.08642 2.07532 2.12144 2.09733 2.08883 2.09703 2.08288 2.09495 2.10535 2.17251 1.90481 2.20566 1.89621 1.91181 1.95610 1.90245 1.89207 1.90446 1.47948 -1.72037 -0.00112 -3.12197 -3.04363 0.11920 -0.12575 3.03708 -0.52733 -2.60378 1.56299 2.84409 0.76765 -1.34877 -2.77379 0.39964 1.32534 -1.78442 -0.71653 2.45690 3.02291 0.93249 -1.18626 -1.08134 3.11142 0.99267 0.96434 -1.12609 3.03835 1.11604 -0.97883 -3.07995 -1.09805 3.09026 0.98914 -3.13385 1.05446 -1.04666 -0.03512 -3.11532 3.07666 -0.00354 3.11140 -0.03600 0.00053 3.13632 -3.07700 0.06576 0.00449 -3.13593 0.00147 3.13999 -3.13435 0.00417 -0.00231 -3.14015 3.13808 0.00024 -0.00058 3.13725 -3.13908 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001919 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.419090e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.9996308643 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 -0.0261874870 0.000000 2.289486 0.000000 2.228717 2.290986 0.000000 2.864417 3.517295 4.216619 0.000000 2.422755 3.303763 4.342570 1.521115 0.000000 4.339761 4.511118 5.517922 1.533481 2.559119 0.000000 3.223209 4.541289 4.500662 1.541850 2.512356 2.530918 0.000000 1.401716 2.723467 3.533930 2.534046 1.399587 3.833352 3.212998 0.000000 3.672347 4.375221 5.673112 2.568137 1.398841 2.957841 3.482204 2.380361 0.000000 2.384224 3.475157 4.379857 3.828401 2.445185 4.982679 4.461893 1.387086 2.775042 0.000000 4.158233 4.889802 6.250246 3.851020 2.439727 4.340000 4.660871 2.758472 1.394421 2.403349 0.000000 3.663765 4.518033 5.710015 4.349835 2.829446 5.191025 5.067604 2.401605 2.415139 1.392472 1.391984 0.000000 1.377569 1.208224 1.357631 3.337030 3.190232 4.621750 3.977537 2.378209 4.448829 3.262414 4.990508 4.512935 0.000000 3.611855 2.852567 1.453493 5.323221 5.559380 6.442486 5.721195 4.816672 6.857874 5.587811 7.436090 6.887179 2.455155 0.000000 2.572397 2.734634 3.394866 1.094095 2.117949 2.126973 2.146334 2.671926 3.340097 4.026657 4.503039 4.781908 2.607537 4.354118 0.000000 4.892416 4.942760 5.707351 2.163571 3.489399 1.093197 2.783004 4.645374 4.037721 5.891337 5.423007 6.220566 5.015632 6.495469 2.420955 0.000000 4.634733 4.331835 5.747896 2.185136 2.788982 1.092836 3.492442 4.004716 2.967138 5.017445 4.228987 5.112517 4.723197 6.544101 2.507293 1.769645 0.000000 4.966655 5.424537 6.386233 2.189416 2.903232 1.094230 2.773069 4.279758 2.890171 5.290511 4.234891 5.275023 5.465317 7.409887 3.056204 1.760817 1.772812 0.000000 3.941843 5.405545 5.477819 2.179623 2.792803 2.802564 1.094360 3.641284 3.363492 4.699089 4.483627 5.054950 4.873922 6.754247 3.061437 3.181895 3.795975 2.599931 0.000000 2.628923 4.351142 3.887617 2.186455 2.739704 3.486114 1.091657 2.939885 3.863738 4.122569 4.829939 4.941585 3.539191 5.206960 2.495093 3.767979 4.339968 3.795253 1.770692 0.000000 3.975744 5.037174 4.795396 2.181834 3.466764 2.755450 1.094273 4.173833 4.432827 5.479646 5.682327 6.128219 4.490509 5.854676 2.485815 2.558980 3.776317 3.065327 1.771897 1.772731 0.000000 4.561676 5.114897 6.449895 2.781653 2.148687 2.598886 3.663459 3.369440 1.082720 3.857595 2.138739 3.387640 5.258711 7.587160 3.672939 3.666545 2.581243 2.225881 3.380127 4.296749 4.469456 0.000000 2.575980 3.643380 4.237887 4.667105 3.410429 5.922967 5.185485 2.133144 3.857859 1.083315 3.397342 2.165911 3.317855 5.369499 4.702165 6.766962 5.964129 6.299323 5.502874 4.662762 6.159796 4.940518 0.000000 5.242220 5.877583 7.326158 4.715550 3.414064 4.952984 5.504779 3.842541 2.148690 3.389138 1.084123 2.151482 6.052333 8.489328 5.435408 6.044245 4.762461 4.674191 5.185477 5.763727 6.496747 2.453886 4.302247 0.000000 4.532179 5.315935 6.486572 5.433468 3.913162 6.245439 6.111219 3.385120 3.400971 2.150345 2.156179 1.083724 5.336826 7.612897 5.842715 7.286806 6.116460 6.285846 6.050640 5.927984 7.182153 4.284734 2.501757 2.488614 0.000000 2.308708 3.147306 1.007611 4.475827 4.585851 5.883749 4.431999 3.709584 5.922920 4.503651 6.465126 5.868286 2.026422 2.142302 3.811343 6.073387 6.263806 6.651074 5.344772 3.626293 4.734018 6.724324 4.284368 7.548951 6.616803 0.000000 3.908074 2.519848 2.076391 5.167094 5.476198 6.087216 5.803809 4.914022 6.712222 5.740368 7.354031 6.933736 2.581243 1.089261 4.122578 6.100921 6.044220 7.118319 6.853307 5.481890 5.897322 7.357242 5.657240 8.365987 7.693906 2.976832 0.000000 4.295284 3.805037 2.089156 5.787735 6.230972 6.871672 5.971790 5.581401 7.584081 6.450405 8.261416 7.768243 3.292754 1.091321 4.813141 6.773496 7.082915 7.833725 7.029024 5.436436 5.930223 8.254832 6.252840 9.326254 8.531119 2.432204 1.775271 0.000000 4.105808 3.308911 2.123466 6.163002 6.188223 7.327628 6.597824 5.267587 7.419098 5.800662 7.823637 7.109236 2.998482 1.095302 5.241947 7.467708 7.363655 8.275483 7.588252 6.009833 6.826420 8.230490 5.394002 8.862544 7.708302 2.647643 1.771907 1.781471 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:-.8881,-.516,.7937;-1.6658,-.5182,-1.3596;-3.0528,-.1368,.4235;.7084,1.7133,-.0349;1.2455,.2902,-.0234;1.5008,2.6669,-.9373;.6263,2.2633,1.4032;.4231,-.772,.3693;2.5652,-.0313,-.3578;.8705,-2.0837,.4273;3.0368,-1.3424,-.3032;2.1897,-2.3747,.0897;-1.8637,-.4082,-.1728;-4.2924,-.0865,-.3339;-.3089,1.6686,-.4349;.992,3.6329,-.9917;1.5926,2.2739,-1.9529;2.5066,2.852,-.5482;1.6262,2.333,1.8425;.0196,1.6146,2.0379;.1823,3.2635,1.4075;3.2404,.7543,-.6729;.1797,-2.8595,.7348;4.0657,-1.5544,-.5711;2.5473,-3.3969,.1309;-3.0797,-.1673,1.4303;-4.068,.243,-1.3476;-4.9744,.6286,.1293;-4.7814,-1.065,-.3886; 0.9724803 0.5100674 0.3885609 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= 1.01D-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 -633.635165084003 -633.635165083993 0.000000000010 -633.635165084 2 6.309263339174e+02 -3.290573822659e+03 1.119038880280e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.74% of shell-pairs survive, threshold= 0.20 IRatSp=86. 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= 1.50D+02 5.45D+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= 3.44D+01 1.31D+00. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 2.48D-01 5.15D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 1.03D-03 4.08D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 2.00D-06 1.66D-04. 72 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 2.43D-09 4.29D-06. 20 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 2.61D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 3.00D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 530 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.479 -8.620 151.707 -10.322 -1.964 109.164 233.371 -9.100 220.054 -22.618 -5.134 173.583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22153.800S 2024-09-17T03:44:42.000 -19.17062 -19.10112 -14.34997 -10.32493 -10.23409 -10.21263 -10.18499 -10.18170 -10.17752 -10.17688 -10.17556 -10.17497 -10.15937 -10.15833 -1.11672 -1.02871 -0.94107 -0.86422 -0.80658 -0.76167 -0.73976 -0.71617 -0.68664 -0.63760 -0.62906 -0.59343 -0.57556 -0.55878 -0.50069 -0.49823 -0.49227 -0.46721 -0.46002 -0.45161 -0.44063 -0.43920 -0.42456 -0.42069 -0.40727 -0.40341 -0.39018 -0.38058 -0.36522 -0.36241 -0.34488 -0.34236 -0.33114 -0.31142 -0.29186 -0.27207 -0.25535 -0.24671 -0.01539 -0.01431 -0.00455 0.00769 0.01476 0.01923 0.02818 0.03393 0.03471 0.03706 0.04348 0.05220 0.05500 0.05851 0.06316 0.06900 0.07618 0.08035 0.08704 0.09014 0.09459 0.09929 0.10496 0.11116 0.11719 0.11938 0.12479 0.12919 0.13286 0.13604 0.14043 0.14903 0.15357 0.15956 0.16284 0.17020 0.17384 0.17610 0.17998 0.18405 0.19303 0.19621 0.19841 0.20280 0.20509 0.20819 0.20905 0.21259 0.21377 0.22069 0.22355 0.22863 0.23317 0.23486 0.24120 0.24207 0.24473 0.24936 0.25715 0.25957 0.26250 0.27160 0.27542 0.27859 0.28431 0.28776 0.28926 0.29601 0.30704 0.31637 0.32168 0.32885 0.33107 0.33956 0.34599 0.35129 0.36299 0.36589 0.36908 0.38703 0.39646 0.39999 0.40769 0.42045 0.43222 0.43559 0.45033 0.46190 0.46882 0.48372 0.49010 0.50670 0.51465 0.51924 0.52699 0.53886 0.54543 0.55329 0.55707 0.56876 0.58042 0.58278 0.59061 0.60470 0.60683 0.61026 0.62507 0.63514 0.63925 0.65056 0.65919 0.66455 0.67094 0.67759 0.68525 0.69125 0.69391 0.70491 0.70969 0.71688 0.71970 0.72532 0.73211 0.73860 0.75162 0.76368 0.77085 0.78090 0.79029 0.79669 0.81760 0.83319 0.84238 0.84893 0.86303 0.87842 0.88117 0.88701 0.90491 0.92108 0.93230 0.93877 0.94458 0.98392 1.00223 1.01413 1.02943 1.04220 1.05399 1.05924 1.08558 1.09449 1.11271 1.11623 1.13460 1.13845 1.16482 1.17593 1.19914 1.22310 1.24048 1.25709 1.26513 1.28238 1.29631 1.33941 1.35281 1.35957 1.38269 1.39678 1.44199 1.44365 1.44837 1.46392 1.47389 1.48487 1.49814 1.50453 1.50734 1.52638 1.52851 1.53501 1.55201 1.55516 1.56430 1.56910 1.57321 1.58033 1.59924 1.60604 1.62943 1.63712 1.65311 1.65550 1.66824 1.68901 1.69840 1.71685 1.72783 1.73510 1.74815 1.75786 1.76989 1.77620 1.78593 1.79760 1.81654 1.83227 1.84802 1.86014 1.86367 1.88970 1.90175 1.92529 1.93031 1.94398 1.95820 1.96188 1.97654 1.98909 2.00789 2.02203 2.04149 2.04360 2.04948 2.06540 2.07562 2.11520 2.12387 2.13626 2.16286 2.18404 2.20722 2.24179 2.25586 2.29979 2.30978 2.32780 2.34238 2.37052 2.39090 2.39678 2.40507 2.42637 2.43119 2.45078 2.47090 2.49143 2.50997 2.52289 2.53814 2.54389 2.55062 2.56268 2.57362 2.59565 2.61552 2.62716 2.65433 2.66834 2.69295 2.69796 2.70408 2.71250 2.72254 2.72752 2.74053 2.76120 2.76867 2.77578 2.78681 2.79140 2.80020 2.82230 2.83428 2.84982 2.87058 2.88847 2.89993 2.90702 2.91861 2.92257 2.94492 2.96280 2.97717 3.03364 3.04253 3.08144 3.09438 3.13773 3.15181 3.18895 3.21349 3.23425 3.29379 3.34573 3.36665 3.41051 3.41478 3.42438 3.46074 3.54431 3.57610 3.60383 3.63811 3.68333 3.75338 3.77610 3.78670 3.81201 3.81635 3.84404 3.84587 3.86581 3.95236 4.02350 4.03992 4.09651 4.12142 4.17975 4.22438 4.28521 4.42920 4.80511 4.84931 4.90696 5.10694 5.18549 5.23176 5.45879 5.75726 5.91228 23.58917 23.84825 23.86454 23.91728 23.94633 23.97057 23.98161 23.99070 24.08319 24.09964 24.19769 35.59681 49.95791 50.04150 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 -0.040308 -0.250537 -0.312680 0.193268 1.716159 -0.515102 -0.571325 -1.222652 -0.979709 0.606620 -0.154000 -0.307143 -0.147522 -0.240549 0.159379 0.141193 0.154301 0.127259 0.138471 0.149091 0.134928 0.122233 0.117183 0.122613 0.126030 0.269684 0.173925 0.136049 0.153139 -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 -0.040308 -0.250537 -0.042996 0.352647 1.716159 -0.092348 -0.148834 -1.222652 -0.857476 0.723803 -0.031387 -0.181113 -0.147522 0.222564 -0.00000 -5.98065891e-01 2.04953833e-01 7.73985227e-01 1.69479350e+02 -8.62004929e+00 1.51707188e+02 -1.03216180e+01 -1.96441369e+00 1.09163692e+02 -3.9789 -0.0004 0.0002 0.0005 2.7966 3.5222 39.3320 42.2094 55.6903 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 39.3312 42.2082 55.6897 63.3188 84.6885 119.6996 127.5042 206.3895 230.3569 254.5382 284.6826 299.8399 307.9618 348.0096 380.1111 413.7166 468.2450 487.3063 522.7007 550.0016 584.4431 631.6668 700.2365 734.3362 762.1997 768.3930 787.6818 845.7341 878.3164 904.4697 939.1797 944.4425 962.7897 975.1778 991.8434 1056.0654 1091.8669 1099.6927 1114.4824 1139.4016 1148.8924 1172.4502 1186.0440 1192.8759 1205.4014 1231.7268 1255.9465 1305.9345 1321.1398 1331.0379 1393.3207 1402.6759 1422.8104 1456.3497 1480.0554 1489.8537 1492.0422 1493.7366 1505.9988 1509.7138 1515.6886 1520.2949 1557.2951 1619.4939 1647.9611 1801.9580 3017.4309 3017.6614 3022.6316 3039.5921 3077.8478 3087.0765 3087.8266 3095.3309 3104.2727 3135.7171 3164.5738 3178.7926 3190.4561 3195.9524 3641.2446 4.0107 3.1297 2.6355 1.3547 4.0449 3.5537 3.6151 2.9966 3.3461 1.2378 1.7373 1.6520 2.9880 3.5775 3.8539 2.8602 1.1541 3.5844 4.2362 3.6994 3.1940 6.6693 4.1110 3.9371 1.7802 5.8746 2.5255 4.4801 1.6213 2.5741 2.4289 1.2862 1.5950 1.4713 1.2940 2.2661 2.1305 2.1447 3.6581 2.3113 1.2906 1.5497 1.6596 1.2326 2.5729 2.1772 2.4683 1.6297 3.1882 1.5778 1.3528 1.2695 1.2227 1.1504 2.0847 1.1273 1.0992 1.0624 1.1584 1.0656 1.1345 1.7737 1.6631 5.8062 6.3585 10.7018 1.0361 1.0443 1.0366 1.0830 1.1021 1.0996 1.0933 1.1025 1.1004 1.1018 1.0860 1.0901 1.0925 1.0967 1.0774 0.0037 0.0033 0.0048 0.0032 0.0171 0.0300 0.0346 0.0752 0.1046 0.0473 0.0830 0.0875 0.1670 0.2553 0.3281 0.2884 0.1491 0.5015 0.6819 0.6593 0.6428 1.5678 1.1876 1.2509 0.6093 2.0436 0.9232 1.8880 0.7369 1.2407 1.2623 0.6760 0.8711 0.8244 0.7500 1.4891 1.4965 1.5281 2.6770 1.7679 1.0037 1.2551 1.3755 1.0334 2.2026 1.9461 2.2940 1.6375 3.2786 1.6470 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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) 0 1-A -633.6351651 1.257E-9 3.789E-6 0.2435722 0.2581019 -633.3770632 -633.376119 -633.4342803 8.470779,-0.718176,-7.752603,-0.6870315,4.5980866,2.3195918 C01 [X(C11H15N1O2)] 0.6049645 -0.2211765 0.7640948 -2.0970341 0.1156444 0.2247861 0.1832796 -0.3239893 -0.0081187 0.4656627 0.0203567 -0.5950822 -0.8562037 0.0220149 -0.0756326 0.0328015 -0.3654802 0.1203884 -0.0463052 0.1276654 -1.0905757 -1.4475523 0.0519471 -0.1883779 0.272596 -0.45248 0.1021712 -0.1962954 0.0688827 -0.4273191 0.100304 0.0219846 0.025611 0.0238441 0.1750245 0.0295091 -0.0275044 0.1125663 0.1716659 -0.1580704 -0.1258824 -0.0156725 -0.107743 0.1965476 -0.055585 -0.0874631 -0.0129306 -0.0899129 0.0873078 0.0215322 -0.0405392 -0.0194526 0.0076843 -0.0246124 -0.0428813 -0.0190221 0.0258745 0.1008012 0.0077955 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-0.000000192 0.000000866 0.000001230 0.000000381 0.000000819 -0.000000177 -0.000000040 -0.000000232 -0.000000195 0.000001076 0.000000417 0.000000830 -0.000003367 -0.000001340 0.000003317 0.000002458 -0.000000813 -0.000006149 -0.000001138 -0.000000532 0.000000408 -0.000000737 0.000000904 0.000000374 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; 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 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Isoprocarb CONF14 gas 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 52 906.9996308643 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 -0.0261874870 0.000000 2.289486 0.000000 2.228717 2.290986 0.000000 2.864417 3.517295 4.216619 0.000000 2.422755 3.303763 4.342570 1.521115 0.000000 4.339761 4.511118 5.517922 1.533481 2.559119 0.000000 3.223209 4.541289 4.500662 1.541850 2.512356 2.530918 0.000000 1.401716 2.723467 3.533930 2.534046 1.399587 3.833352 3.212998 0.000000 3.672347 4.375221 5.673112 2.568137 1.398841 2.957841 3.482204 2.380361 0.000000 2.384224 3.475157 4.379857 3.828401 2.445185 4.982679 4.461893 1.387086 2.775042 0.000000 4.158233 4.889802 6.250246 3.851020 2.439727 4.340000 4.660871 2.758472 1.394421 2.403349 0.000000 3.663765 4.518033 5.710015 4.349835 2.829446 5.191025 5.067604 2.401605 2.415139 1.392472 1.391984 0.000000 1.377569 1.208224 1.357631 3.337030 3.190232 4.621750 3.977537 2.378209 4.448829 3.262414 4.990508 4.512935 0.000000 3.611855 2.852567 1.453493 5.323221 5.559380 6.442486 5.721195 4.816672 6.857874 5.587811 7.436090 6.887179 2.455155 0.000000 2.572397 2.734634 3.394866 1.094095 2.117949 2.126973 2.146334 2.671926 3.340097 4.026657 4.503039 4.781908 2.607537 4.354118 0.000000 4.892416 4.942760 5.707351 2.163571 3.489399 1.093197 2.783004 4.645374 4.037721 5.891337 5.423007 6.220566 5.015632 6.495469 2.420955 0.000000 4.634733 4.331835 5.747896 2.185136 2.788982 1.092836 3.492442 4.004716 2.967138 5.017445 4.228987 5.112517 4.723197 6.544101 2.507293 1.769645 0.000000 4.966655 5.424537 6.386233 2.189416 2.903232 1.094230 2.773069 4.279758 2.890171 5.290511 4.234891 5.275023 5.465317 7.409887 3.056204 1.760817 1.772812 0.000000 3.941843 5.405545 5.477819 2.179623 2.792803 2.802564 1.094360 3.641284 3.363492 4.699089 4.483627 5.054950 4.873922 6.754247 3.061437 3.181895 3.795975 2.599931 0.000000 2.628923 4.351142 3.887617 2.186455 2.739704 3.486114 1.091657 2.939885 3.863738 4.122569 4.829939 4.941585 3.539191 5.206960 2.495093 3.767979 4.339968 3.795253 1.770692 0.000000 3.975744 5.037174 4.795396 2.181834 3.466764 2.755450 1.094273 4.173833 4.432827 5.479646 5.682327 6.128219 4.490509 5.854676 2.485815 2.558980 3.776317 3.065327 1.771897 1.772731 0.000000 4.561676 5.114897 6.449895 2.781653 2.148687 2.598886 3.663459 3.369440 1.082720 3.857595 2.138739 3.387640 5.258711 7.587160 3.672939 3.666545 2.581243 2.225881 3.380127 4.296749 4.469456 0.000000 2.575980 3.643380 4.237887 4.667105 3.410429 5.922967 5.185485 2.133144 3.857859 1.083315 3.397342 2.165911 3.317855 5.369499 4.702165 6.766962 5.964129 6.299323 5.502874 4.662762 6.159796 4.940518 0.000000 5.242220 5.877583 7.326158 4.715550 3.414064 4.952984 5.504779 3.842541 2.148690 3.389138 1.084123 2.151482 6.052333 8.489328 5.435408 6.044245 4.762461 4.674191 5.185477 5.763727 6.496747 2.453886 4.302247 0.000000 4.532179 5.315935 6.486572 5.433468 3.913162 6.245439 6.111219 3.385120 3.400971 2.150345 2.156179 1.083724 5.336826 7.612897 5.842715 7.286806 6.116460 6.285846 6.050640 5.927984 7.182153 4.284734 2.501757 2.488614 0.000000 2.308708 3.147306 1.007611 4.475827 4.585851 5.883749 4.431999 3.709584 5.922920 4.503651 6.465126 5.868286 2.026422 2.142302 3.811343 6.073387 6.263806 6.651074 5.344772 3.626293 4.734018 6.724324 4.284368 7.548951 6.616803 0.000000 3.908074 2.519848 2.076391 5.167094 5.476198 6.087216 5.803809 4.914022 6.712222 5.740368 7.354031 6.933736 2.581243 1.089261 4.122578 6.100921 6.044220 7.118319 6.853307 5.481890 5.897322 7.357242 5.657240 8.365987 7.693906 2.976832 0.000000 4.295284 3.805037 2.089156 5.787735 6.230972 6.871672 5.971790 5.581401 7.584081 6.450405 8.261416 7.768243 3.292754 1.091321 4.813141 6.773496 7.082915 7.833725 7.029024 5.436436 5.930223 8.254832 6.252840 9.326254 8.531119 2.432204 1.775271 0.000000 4.105808 3.308911 2.123466 6.163002 6.188223 7.327628 6.597824 5.267587 7.419098 5.800662 7.823637 7.109236 2.998482 1.095302 5.241947 7.467708 7.363655 8.275483 7.588252 6.009833 6.826420 8.230490 5.394002 8.862544 7.708302 2.647643 1.771907 1.781471 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:-.8881,-.516,.7937;-1.6658,-.5182,-1.3596;-3.0528,-.1368,.4235;.7084,1.7133,-.0349;1.2455,.2902,-.0234;1.5008,2.6669,-.9373;.6263,2.2633,1.4032;.4231,-.772,.3693;2.5652,-.0313,-.3578;.8705,-2.0837,.4273;3.0368,-1.3424,-.3032;2.1897,-2.3747,.0897;-1.8637,-.4082,-.1728;-4.2924,-.0865,-.3339;-.3089,1.6686,-.4349;.992,3.6329,-.9917;1.5926,2.2739,-1.9529;2.5066,2.852,-.5482;1.6262,2.333,1.8425;.0196,1.6146,2.0379;.1823,3.2635,1.4075;3.2404,.7543,-.6729;.1797,-2.8595,.7348;4.0657,-1.5544,-.5711;2.5473,-3.3969,.1309;-3.0797,-.1673,1.4303;-4.068,.243,-1.3476;-4.9744,.6286,.1293;-4.7814,-1.065,-.3886; 0.9724803 0.5100674 0.3885609 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= 1.01D-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 -633.635165084031 -633.635165084 1 6.309263339011e+02 -3.290573822557e+03 1.119038880195e+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. PT178.600S 2024-09-17T03:45:05.000 -19.17062 -19.10112 -14.34997 -10.32493 -10.23409 -10.21263 -10.18499 -10.18170 -10.17752 -10.17688 -10.17556 -10.17497 -10.15937 -10.15833 -1.11672 -1.02871 -0.94107 -0.86422 -0.80658 -0.76167 -0.73976 -0.71617 -0.68664 -0.63760 -0.62906 -0.59343 -0.57556 -0.55878 -0.50069 -0.49823 -0.49227 -0.46721 -0.46002 -0.45161 -0.44063 -0.43920 -0.42456 -0.42069 -0.40727 -0.40341 -0.39018 -0.38058 -0.36522 -0.36241 -0.34488 -0.34236 -0.33114 -0.31142 -0.29186 -0.27207 -0.25535 -0.24671 -0.01539 -0.01431 -0.00455 0.00769 0.01476 0.01923 0.02818 0.03393 0.03471 0.03706 0.04348 0.05220 0.05500 0.05851 0.06316 0.06900 0.07618 0.08035 0.08704 0.09014 0.09459 0.09929 0.10496 0.11116 0.11719 0.11938 0.12479 0.12919 0.13286 0.13604 0.14043 0.14903 0.15357 0.15956 0.16284 0.17020 0.17384 0.17610 0.17998 0.18405 0.19303 0.19621 0.19841 0.20280 0.20509 0.20819 0.20905 0.21259 0.21377 0.22069 0.22355 0.22863 0.23317 0.23486 0.24120 0.24207 0.24473 0.24936 0.25715 0.25957 0.26250 0.27160 0.27542 0.27859 0.28431 0.28776 0.28926 0.29601 0.30704 0.31637 0.32168 0.32885 0.33107 0.33956 0.34599 0.35129 0.36299 0.36589 0.36908 0.38703 0.39646 0.39999 0.40769 0.42045 0.43222 0.43559 0.45033 0.46190 0.46882 0.48372 0.49010 0.50670 0.51465 0.51924 0.52699 0.53886 0.54543 0.55329 0.55707 0.56876 0.58042 0.58278 0.59061 0.60470 0.60683 0.61026 0.62507 0.63514 0.63925 0.65056 0.65919 0.66455 0.67094 0.67759 0.68525 0.69125 0.69391 0.70491 0.70969 0.71688 0.71970 0.72532 0.73211 0.73860 0.75162 0.76368 0.77085 0.78090 0.79029 0.79669 0.81760 0.83319 0.84238 0.84893 0.86303 0.87842 0.88117 0.88701 0.90491 0.92108 0.93230 0.93877 0.94458 0.98392 1.00223 1.01413 1.02943 1.04220 1.05399 1.05924 1.08558 1.09449 1.11271 1.11623 1.13460 1.13845 1.16482 1.17593 1.19914 1.22310 1.24048 1.25709 1.26513 1.28238 1.29631 1.33941 1.35281 1.35957 1.38269 1.39678 1.44199 1.44365 1.44837 1.46392 1.47389 1.48487 1.49814 1.50453 1.50734 1.52638 1.52851 1.53501 1.55201 1.55516 1.56430 1.56910 1.57321 1.58033 1.59924 1.60604 1.62943 1.63712 1.65311 1.65550 1.66824 1.68901 1.69840 1.71685 1.72783 1.73510 1.74815 1.75786 1.76989 1.77620 1.78593 1.79760 1.81654 1.83227 1.84802 1.86014 1.86367 1.88970 1.90175 1.92529 1.93031 1.94398 1.95820 1.96188 1.97654 1.98909 2.00789 2.02203 2.04149 2.04360 2.04948 2.06540 2.07562 2.11520 2.12387 2.13626 2.16286 2.18404 2.20722 2.24179 2.25586 2.29979 2.30978 2.32780 2.34238 2.37052 2.39090 2.39678 2.40507 2.42637 2.43119 2.45078 2.47090 2.49143 2.50997 2.52289 2.53814 2.54389 2.55062 2.56268 2.57362 2.59565 2.61552 2.62716 2.65433 2.66834 2.69295 2.69796 2.70408 2.71250 2.72254 2.72752 2.74053 2.76120 2.76867 2.77578 2.78681 2.79140 2.80020 2.82230 2.83428 2.84982 2.87058 2.88847 2.89993 2.90702 2.91861 2.92257 2.94492 2.96280 2.97717 3.03364 3.04253 3.08144 3.09438 3.13773 3.15181 3.18895 3.21349 3.23425 3.29379 3.34573 3.36665 3.41051 3.41478 3.42438 3.46074 3.54431 3.57610 3.60383 3.63811 3.68333 3.75338 3.77610 3.78670 3.81201 3.81635 3.84404 3.84587 3.86581 3.95236 4.02350 4.03992 4.09651 4.12142 4.17975 4.22438 4.28521 4.42920 4.80511 4.84931 4.90696 5.10694 5.18549 5.23176 5.45879 5.75726 5.91228 23.58917 23.84825 23.86454 23.91728 23.94633 23.97057 23.98161 23.99070 24.08319 24.09964 24.19769 35.59681 49.95791 50.04150 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 -0.040308 -0.250537 -0.312680 0.193268 1.716159 -0.515102 -0.571325 -1.222652 -0.979709 0.606620 -0.154000 -0.307143 -0.147522 -0.240549 0.159379 0.141193 0.154301 0.127259 0.138471 0.149091 0.134928 0.122233 0.117183 0.122613 0.126030 0.269684 0.173925 0.136049 0.153139 0.00000 -1.5201 0.5209 1.9673 2.5401 -68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983 11.3270 -0.6577 -10.6693 -1.0118 -6.3267 -2.4983 -68.1907 -16.4063 7.0435 -1.5524 -4.7066 2.7691 -13.0937 5.0080 1.9237 3.3171 -2190.5045 -1255.1462 -397.0609 -10.7716 -47.1281 -22.4957 -12.4856 -19.5827 -7.0073 -618.5578 -484.9606 -299.8771 2.7406 -0.4361 5.0340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isoprocarb CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6351651 RMSD=5.284e-09 Dipole=0.6049644,-0.2211766,0.7640948 Quadrupole=8.4707796,-0.7181765,-7.7526031,-0.6870313,4.5980867,2.3195916 PG=C01 [X(C11H15N1O2)] 0 0.86671019 0.446974236 0.81650094 0 1.6411924424 0.568187001 -1.334598675 0 3.0413661741 0.1495480095 0.4297342506 0 -0.6635292954 -1.7899984951 -0.1104329888 0 -1.2429077385 -0.3855337302 -0.0356633653 0 -1.4282061577 -2.7258175691 -1.0544015306 0 -0.5630196108 -2.4007459182 1.3017233227 0 -0.4520845232 0.6822716739 0.4039209814 0 -2.5720762286 -0.0891880528 -0.3554243331 0 -0.9384205528 1.9760931243 0.5201563077 0 -3.0825809017 1.2035077791 -0.242584232 0 -2.2662142719 2.2421990089 0.1959180879 0 1.8438856214 0.4115358702 -0.1538439562 0 4.2808440232 0.170108221 -0.3291564643 0 0.3515128913 -1.6971601992 -0.5080692363 0 -0.8908368923 -3.6728340151 -1.1517315521 0 -1.5331017638 -2.2909600337 -2.051489933 0 -2.4274927021 -2.9581200988 -0.6738740691 0 -1.5597900022 -2.5198439488 1.7374843325 0 0.0248197044 -1.763041966 1.9646661293 0 -0.0893312202 -3.3863610978 1.2615439474 0 -3.2239060261 -0.8798289279 -0.705121809 0 -0.270748509 2.7577757333 0.8618532483 0 -4.1177033931 1.3963354153 -0.5007721161 0 -2.6541263317 3.2504056855 0.2825305477 0 3.0686577248 0.1360370327 1.4368852555 0 4.0650005343 -0.1205129492 -1.3565022904 0 4.9845296753 -0.5440977762 0.1017940503 0 4.7403482437 1.1643015848 -0.3402293619 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 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF14 gas 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 52 906.9996308643 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 -0.0261874870 0.000000 2.289486 0.000000 2.228717 2.290986 0.000000 2.864417 3.517295 4.216619 0.000000 2.422755 3.303763 4.342570 1.521115 0.000000 4.339761 4.511118 5.517922 1.533481 2.559119 0.000000 3.223209 4.541289 4.500662 1.541850 2.512356 2.530918 0.000000 1.401716 2.723467 3.533930 2.534046 1.399587 3.833352 3.212998 0.000000 3.672347 4.375221 5.673112 2.568137 1.398841 2.957841 3.482204 2.380361 0.000000 2.384224 3.475157 4.379857 3.828401 2.445185 4.982679 4.461893 1.387086 2.775042 0.000000 4.158233 4.889802 6.250246 3.851020 2.439727 4.340000 4.660871 2.758472 1.394421 2.403349 0.000000 3.663765 4.518033 5.710015 4.349835 2.829446 5.191025 5.067604 2.401605 2.415139 1.392472 1.391984 0.000000 1.377569 1.208224 1.357631 3.337030 3.190232 4.621750 3.977537 2.378209 4.448829 3.262414 4.990508 4.512935 0.000000 3.611855 2.852567 1.453493 5.323221 5.559380 6.442486 5.721195 4.816672 6.857874 5.587811 7.436090 6.887179 2.455155 0.000000 2.572397 2.734634 3.394866 1.094095 2.117949 2.126973 2.146334 2.671926 3.340097 4.026657 4.503039 4.781908 2.607537 4.354118 0.000000 4.892416 4.942760 5.707351 2.163571 3.489399 1.093197 2.783004 4.645374 4.037721 5.891337 5.423007 6.220566 5.015632 6.495469 2.420955 0.000000 4.634733 4.331835 5.747896 2.185136 2.788982 1.092836 3.492442 4.004716 2.967138 5.017445 4.228987 5.112517 4.723197 6.544101 2.507293 1.769645 0.000000 4.966655 5.424537 6.386233 2.189416 2.903232 1.094230 2.773069 4.279758 2.890171 5.290511 4.234891 5.275023 5.465317 7.409887 3.056204 1.760817 1.772812 0.000000 3.941843 5.405545 5.477819 2.179623 2.792803 2.802564 1.094360 3.641284 3.363492 4.699089 4.483627 5.054950 4.873922 6.754247 3.061437 3.181895 3.795975 2.599931 0.000000 2.628923 4.351142 3.887617 2.186455 2.739704 3.486114 1.091657 2.939885 3.863738 4.122569 4.829939 4.941585 3.539191 5.206960 2.495093 3.767979 4.339968 3.795253 1.770692 0.000000 3.975744 5.037174 4.795396 2.181834 3.466764 2.755450 1.094273 4.173833 4.432827 5.479646 5.682327 6.128219 4.490509 5.854676 2.485815 2.558980 3.776317 3.065327 1.771897 1.772731 0.000000 4.561676 5.114897 6.449895 2.781653 2.148687 2.598886 3.663459 3.369440 1.082720 3.857595 2.138739 3.387640 5.258711 7.587160 3.672939 3.666545 2.581243 2.225881 3.380127 4.296749 4.469456 0.000000 2.575980 3.643380 4.237887 4.667105 3.410429 5.922967 5.185485 2.133144 3.857859 1.083315 3.397342 2.165911 3.317855 5.369499 4.702165 6.766962 5.964129 6.299323 5.502874 4.662762 6.159796 4.940518 0.000000 5.242220 5.877583 7.326158 4.715550 3.414064 4.952984 5.504779 3.842541 2.148690 3.389138 1.084123 2.151482 6.052333 8.489328 5.435408 6.044245 4.762461 4.674191 5.185477 5.763727 6.496747 2.453886 4.302247 0.000000 4.532179 5.315935 6.486572 5.433468 3.913162 6.245439 6.111219 3.385120 3.400971 2.150345 2.156179 1.083724 5.336826 7.612897 5.842715 7.286806 6.116460 6.285846 6.050640 5.927984 7.182153 4.284734 2.501757 2.488614 0.000000 2.308708 3.147306 1.007611 4.475827 4.585851 5.883749 4.431999 3.709584 5.922920 4.503651 6.465126 5.868286 2.026422 2.142302 3.811343 6.073387 6.263806 6.651074 5.344772 3.626293 4.734018 6.724324 4.284368 7.548951 6.616803 0.000000 3.908074 2.519848 2.076391 5.167094 5.476198 6.087216 5.803809 4.914022 6.712222 5.740368 7.354031 6.933736 2.581243 1.089261 4.122578 6.100921 6.044220 7.118319 6.853307 5.481890 5.897322 7.357242 5.657240 8.365987 7.693906 2.976832 0.000000 4.295284 3.805037 2.089156 5.787735 6.230972 6.871672 5.971790 5.581401 7.584081 6.450405 8.261416 7.768243 3.292754 1.091321 4.813141 6.773496 7.082915 7.833725 7.029024 5.436436 5.930223 8.254832 6.252840 9.326254 8.531119 2.432204 1.775271 0.000000 4.105808 3.308911 2.123466 6.163002 6.188223 7.327628 6.597824 5.267587 7.419098 5.800662 7.823637 7.109236 2.998482 1.095302 5.241947 7.467708 7.363655 8.275483 7.588252 6.009833 6.826420 8.230490 5.394002 8.862544 7.708302 2.647643 1.771907 1.781471 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:-.8881,-.516,.7937;-1.6658,-.5182,-1.3596;-3.0528,-.1368,.4235;.7084,1.7133,-.0349;1.2455,.2902,-.0234;1.5008,2.6669,-.9373;.6263,2.2633,1.4032;.4231,-.772,.3693;2.5652,-.0313,-.3578;.8705,-2.0837,.4273;3.0368,-1.3424,-.3032;2.1897,-2.3747,.0897;-1.8637,-.4082,-.1728;-4.2924,-.0865,-.3339;-.3089,1.6686,-.4349;.992,3.6329,-.9917;1.5926,2.2739,-1.9529;2.5066,2.852,-.5482;1.6262,2.333,1.8425;.0196,1.6146,2.0379;.1823,3.2635,1.4075;3.2404,.7543,-.6729;.1797,-2.8595,.7348;4.0657,-1.5544,-.5711;2.5473,-3.3969,.1309;-3.0797,-.1673,1.4303;-4.068,.243,-1.3476;-4.9744,.6286,.1293;-4.7814,-1.065,-.3886; 0.9724803 0.5100674 0.3885609 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= 1.01D-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 -633.635165084029 -633.635165084003 0.000000000026 -633.635165084 2 6.309263339014e+02 -3.290573822507e+03 1.119038880144e+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 5.2604 235.69 0.0037 0.000 51 53 0.15407 51 54 -0.39688 51 55 0.14606 52 53 0.50862 52 54 0.18643 -633.441850102 2 Singlet-A 5.8135 213.27 0.0252 0.000 51 53 0.31955 51 54 0.12456 52 53 -0.20996 52 54 0.56130 52 55 0.11609 3 Singlet-A 6.0010 206.61 0.0031 0.000 51 53 -0.25294 52 55 0.61742 52 56 0.16839 4 Singlet-A 6.1541 201.47 0.0135 0.000 50 54 0.38641 50 55 0.30866 51 54 -0.20998 51 55 -0.35170 52 56 0.20252 5 Singlet-A 6.2116 199.60 0.0070 0.000 51 54 0.11453 51 55 0.13556 52 55 -0.15621 52 56 0.58961 52 57 0.25486 6 Singlet-A 6.2357 198.83 0.0105 0.000 50 53 -0.11605 50 54 0.36006 50 55 0.25385 51 54 0.20052 51 55 0.42152 51 56 0.21381 7 Singlet-A 6.3314 195.82 0.0241 0.000 50 53 0.62146 50 54 0.22704 52 53 -0.11007 8 Singlet-A 6.4246 192.98 0.0068 0.000 50 54 -0.23563 50 55 0.20899 51 54 -0.10321 51 55 -0.15000 51 56 0.54098 51 57 0.20479 52 57 -0.12251 9 Singlet-A 6.4320 192.76 0.0734 0.000 50 53 0.20386 50 54 -0.24952 50 55 0.47090 51 53 -0.19943 51 54 0.12224 51 56 -0.24717 51 57 -0.12075 52 54 0.10686 10 Singlet-A 6.4608 191.90 0.0271 0.000 51 55 -0.11125 51 56 0.11231 52 56 -0.24336 52 57 0.60369 PT11391.200S 2024-09-17T04:08:57.000 -19.17062 -19.10112 -14.34997 -10.32493 -10.23409 -10.21263 -10.18499 -10.18170 -10.17752 -10.17688 -10.17556 -10.17497 -10.15937 -10.15833 -1.11672 -1.02871 -0.94107 -0.86422 -0.80658 -0.76167 -0.73976 -0.71617 -0.68664 -0.63760 -0.62906 -0.59343 -0.57556 -0.55878 -0.50069 -0.49823 -0.49227 -0.46721 -0.46002 -0.45161 -0.44063 -0.43920 -0.42456 -0.42069 -0.40727 -0.40341 -0.39018 -0.38058 -0.36522 -0.36241 -0.34488 -0.34236 -0.33114 -0.31142 -0.29186 -0.27207 -0.25535 -0.24671 -0.01539 -0.01431 -0.00455 0.00769 0.01476 0.01923 0.02818 0.03393 0.03471 0.03706 0.04348 0.05220 0.05500 0.05851 0.06316 0.06900 0.07618 0.08035 0.08704 0.09014 0.09459 0.09929 0.10496 0.11116 0.11719 0.11938 0.12479 0.12919 0.13286 0.13604 0.14043 0.14903 0.15357 0.15956 0.16284 0.17020 0.17384 0.17610 0.17998 0.18405 0.19303 0.19621 0.19841 0.20280 0.20509 0.20819 0.20905 0.21259 0.21377 0.22069 0.22355 0.22863 0.23317 0.23486 0.24120 0.24207 0.24473 0.24936 0.25715 0.25957 0.26250 0.27160 0.27542 0.27859 0.28431 0.28776 0.28926 0.29601 0.30704 0.31637 0.32168 0.32885 0.33107 0.33956 0.34599 0.35129 0.36299 0.36589 0.36908 0.38703 0.39646 0.39999 0.40769 0.42045 0.43222 0.43559 0.45033 0.46190 0.46882 0.48372 0.49010 0.50670 0.51465 0.51924 0.52699 0.53886 0.54543 0.55329 0.55707 0.56876 0.58042 0.58278 0.59061 0.60470 0.60683 0.61026 0.62507 0.63514 0.63925 0.65056 0.65919 0.66455 0.67094 0.67759 0.68525 0.69125 0.69391 0.70491 0.70969 0.71688 0.71970 0.72532 0.73211 0.73860 0.75162 0.76368 0.77085 0.78090 0.79029 0.79669 0.81760 0.83319 0.84238 0.84893 0.86303 0.87842 0.88117 0.88701 0.90491 0.92108 0.93230 0.93877 0.94458 0.98392 1.00223 1.01413 1.02943 1.04220 1.05399 1.05924 1.08558 1.09449 1.11271 1.11623 1.13460 1.13845 1.16482 1.17593 1.19914 1.22310 1.24048 1.25709 1.26513 1.28238 1.29631 1.33941 1.35281 1.35957 1.38269 1.39678 1.44199 1.44365 1.44837 1.46392 1.47389 1.48487 1.49814 1.50453 1.50734 1.52638 1.52851 1.53501 1.55201 1.55516 1.56430 1.56910 1.57321 1.58033 1.59924 1.60604 1.62943 1.63712 1.65311 1.65550 1.66824 1.68901 1.69840 1.71685 1.72783 1.73510 1.74815 1.75786 1.76989 1.77620 1.78593 1.79760 1.81654 1.83227 1.84802 1.86014 1.86367 1.88970 1.90175 1.92529 1.93031 1.94398 1.95820 1.96188 1.97654 1.98909 2.00789 2.02203 2.04149 2.04360 2.04948 2.06540 2.07562 2.11520 2.12387 2.13626 2.16286 2.18404 2.20722 2.24179 2.25586 2.29979 2.30978 2.32780 2.34238 2.37052 2.39090 2.39678 2.40507 2.42637 2.43119 2.45078 2.47090 2.49143 2.50997 2.52289 2.53814 2.54389 2.55062 2.56268 2.57362 2.59565 2.61552 2.62716 2.65433 2.66834 2.69295 2.69796 2.70408 2.71250 2.72254 2.72752 2.74053 2.76120 2.76867 2.77578 2.78681 2.79140 2.80020 2.82230 2.83428 2.84982 2.87058 2.88847 2.89993 2.90702 2.91861 2.92257 2.94492 2.96280 2.97717 3.03364 3.04253 3.08144 3.09438 3.13773 3.15181 3.18895 3.21349 3.23425 3.29379 3.34573 3.36665 3.41051 3.41478 3.42438 3.46074 3.54431 3.57610 3.60383 3.63811 3.68333 3.75338 3.77610 3.78670 3.81201 3.81635 3.84404 3.84587 3.86581 3.95236 4.02350 4.03992 4.09651 4.12142 4.17975 4.22438 4.28521 4.42920 4.80511 4.84931 4.90696 5.10694 5.18549 5.23176 5.45879 5.75726 5.91228 23.58917 23.84825 23.86454 23.91728 23.94633 23.97057 23.98161 23.99070 24.08319 24.09964 24.19769 35.59681 49.95791 50.04150 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 -0.040308 -0.250537 -0.312680 0.193268 1.716159 -0.515102 -0.571325 -1.222652 -0.979709 0.606620 -0.154000 -0.307143 -0.147522 -0.240549 0.159379 0.141193 0.154301 0.127259 0.138471 0.149091 0.134928 0.122233 0.117183 0.122613 0.126030 0.269684 0.173925 0.136049 0.153139 0.00000 -1.5201 0.5209 1.9673 2.5401 -68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983 11.3270 -0.6577 -10.6693 -1.0118 -6.3267 -2.4983 -68.1907 -16.4063 7.0435 -1.5524 -4.7066 2.7691 -13.0937 5.0080 1.9237 3.3171 -2190.5045 -1255.1462 -397.0609 -10.7716 -47.1281 -22.4957 -12.4856 -19.5827 -7.0073 -618.5578 -484.9606 -299.8771 2.7406 -0.4361 5.0340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isoprocarb CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6351651 RMSD=2.017e-10 PG=C01 [X(C11H15N1O2)] 0 0.86671019 0.446974236 0.81650094 0 1.6411924424 0.568187001 -1.334598675 0 3.0413661741 0.1495480095 0.4297342506 0 -0.6635292954 -1.7899984951 -0.1104329888 0 -1.2429077385 -0.3855337302 -0.0356633653 0 -1.4282061577 -2.7258175691 -1.0544015306 0 -0.5630196108 -2.4007459182 1.3017233227 0 -0.4520845232 0.6822716739 0.4039209814 0 -2.5720762286 -0.0891880528 -0.3554243331 0 -0.9384205528 1.9760931243 0.5201563077 0 -3.0825809017 1.2035077791 -0.242584232 0 -2.2662142719 2.2421990089 0.1959180879 0 1.8438856214 0.4115358702 -0.1538439562 0 4.2808440232 0.170108221 -0.3291564643 0 0.3515128913 -1.6971601992 -0.5080692363 0 -0.8908368923 -3.6728340151 -1.1517315521 0 -1.5331017638 -2.2909600337 -2.051489933 0 -2.4274927021 -2.9581200988 -0.6738740691 0 -1.5597900022 -2.5198439488 1.7374843325 0 0.0248197044 -1.763041966 1.9646661293 0 -0.0893312202 -3.3863610978 1.2615439474 0 -3.2239060261 -0.8798289279 -0.705121809 0 -0.270748509 2.7577757333 0.8618532483 0 -4.1177033931 1.3963354153 -0.5007721161 0 -2.6541263317 3.2504056855 0.2825305477 0 3.0686577248 0.1360370327 1.4368852555 0 4.0650005343 -0.1205129492 -1.3565022904 0 4.9845296753 -0.5440977762 0.1017940503 0 4.7403482437 1.1643015848 -0.3402293619 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 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:.8667,.447,.8165;1.6412,.5682,-1.3346;3.0414,.1495,.4297;-.6635,-1.79,-.1104;-1.2429,-.3855,-.0357;-1.4282,-2.7258,-1.0544;-.563,-2.4007,1.3017;-.4521,.6823,.4039;-2.5721,-.0892,-.3554;-.9384,1.9761,.5202;-3.0826,1.2035,-.2426;-2.2662,2.2422,.1959;1.8439,.4115,-.1538;4.2808,.1701,-.3292;.3515,-1.6972,-.5081;-.8908,-3.6728,-1.1517;-1.5331,-2.291,-2.0515;-2.4275,-2.9581,-.6739;-1.5598,-2.5198,1.7375;.0248,-1.763,1.9647;-.0893,-3.3864,1.2615;-3.2239,-.8798,-.7051;-.2707,2.7578,.8619;-4.1177,1.3963,-.5008;-2.6541,3.2504,.2825;3.0687,.136,1.4369;4.065,-.1205,-1.3565;4.9845,-.5441,.1018;4.7403,1.1643,-.3402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Isoprocarb CONF14 gas 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 52 906.9996308643 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 -0.0261874870 0.000000 2.289486 0.000000 2.228717 2.290986 0.000000 2.864417 3.517295 4.216619 0.000000 2.422755 3.303763 4.342570 1.521115 0.000000 4.339761 4.511118 5.517922 1.533481 2.559119 0.000000 3.223209 4.541289 4.500662 1.541850 2.512356 2.530918 0.000000 1.401716 2.723467 3.533930 2.534046 1.399587 3.833352 3.212998 0.000000 3.672347 4.375221 5.673112 2.568137 1.398841 2.957841 3.482204 2.380361 0.000000 2.384224 3.475157 4.379857 3.828401 2.445185 4.982679 4.461893 1.387086 2.775042 0.000000 4.158233 4.889802 6.250246 3.851020 2.439727 4.340000 4.660871 2.758472 1.394421 2.403349 0.000000 3.663765 4.518033 5.710015 4.349835 2.829446 5.191025 5.067604 2.401605 2.415139 1.392472 1.391984 0.000000 1.377569 1.208224 1.357631 3.337030 3.190232 4.621750 3.977537 2.378209 4.448829 3.262414 4.990508 4.512935 0.000000 3.611855 2.852567 1.453493 5.323221 5.559380 6.442486 5.721195 4.816672 6.857874 5.587811 7.436090 6.887179 2.455155 0.000000 2.572397 2.734634 3.394866 1.094095 2.117949 2.126973 2.146334 2.671926 3.340097 4.026657 4.503039 4.781908 2.607537 4.354118 0.000000 4.892416 4.942760 5.707351 2.163571 3.489399 1.093197 2.783004 4.645374 4.037721 5.891337 5.423007 6.220566 5.015632 6.495469 2.420955 0.000000 4.634733 4.331835 5.747896 2.185136 2.788982 1.092836 3.492442 4.004716 2.967138 5.017445 4.228987 5.112517 4.723197 6.544101 2.507293 1.769645 0.000000 4.966655 5.424537 6.386233 2.189416 2.903232 1.094230 2.773069 4.279758 2.890171 5.290511 4.234891 5.275023 5.465317 7.409887 3.056204 1.760817 1.772812 0.000000 3.941843 5.405545 5.477819 2.179623 2.792803 2.802564 1.094360 3.641284 3.363492 4.699089 4.483627 5.054950 4.873922 6.754247 3.061437 3.181895 3.795975 2.599931 0.000000 2.628923 4.351142 3.887617 2.186455 2.739704 3.486114 1.091657 2.939885 3.863738 4.122569 4.829939 4.941585 3.539191 5.206960 2.495093 3.767979 4.339968 3.795253 1.770692 0.000000 3.975744 5.037174 4.795396 2.181834 3.466764 2.755450 1.094273 4.173833 4.432827 5.479646 5.682327 6.128219 4.490509 5.854676 2.485815 2.558980 3.776317 3.065327 1.771897 1.772731 0.000000 4.561676 5.114897 6.449895 2.781653 2.148687 2.598886 3.663459 3.369440 1.082720 3.857595 2.138739 3.387640 5.258711 7.587160 3.672939 3.666545 2.581243 2.225881 3.380127 4.296749 4.469456 0.000000 2.575980 3.643380 4.237887 4.667105 3.410429 5.922967 5.185485 2.133144 3.857859 1.083315 3.397342 2.165911 3.317855 5.369499 4.702165 6.766962 5.964129 6.299323 5.502874 4.662762 6.159796 4.940518 0.000000 5.242220 5.877583 7.326158 4.715550 3.414064 4.952984 5.504779 3.842541 2.148690 3.389138 1.084123 2.151482 6.052333 8.489328 5.435408 6.044245 4.762461 4.674191 5.185477 5.763727 6.496747 2.453886 4.302247 0.000000 4.532179 5.315935 6.486572 5.433468 3.913162 6.245439 6.111219 3.385120 3.400971 2.150345 2.156179 1.083724 5.336826 7.612897 5.842715 7.286806 6.116460 6.285846 6.050640 5.927984 7.182153 4.284734 2.501757 2.488614 0.000000 2.308708 3.147306 1.007611 4.475827 4.585851 5.883749 4.431999 3.709584 5.922920 4.503651 6.465126 5.868286 2.026422 2.142302 3.811343 6.073387 6.263806 6.651074 5.344772 3.626293 4.734018 6.724324 4.284368 7.548951 6.616803 0.000000 3.908074 2.519848 2.076391 5.167094 5.476198 6.087216 5.803809 4.914022 6.712222 5.740368 7.354031 6.933736 2.581243 1.089261 4.122578 6.100921 6.044220 7.118319 6.853307 5.481890 5.897322 7.357242 5.657240 8.365987 7.693906 2.976832 0.000000 4.295284 3.805037 2.089156 5.787735 6.230972 6.871672 5.971790 5.581401 7.584081 6.450405 8.261416 7.768243 3.292754 1.091321 4.813141 6.773496 7.082915 7.833725 7.029024 5.436436 5.930223 8.254832 6.252840 9.326254 8.531119 2.432204 1.775271 0.000000 4.105808 3.308911 2.123466 6.163002 6.188223 7.327628 6.597824 5.267587 7.419098 5.800662 7.823637 7.109236 2.998482 1.095302 5.241947 7.467708 7.363655 8.275483 7.588252 6.009833 6.826420 8.230490 5.394002 8.862544 7.708302 2.647643 1.771907 1.781471 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:-.8881,-.516,.7937;-1.6658,-.5182,-1.3596;-3.0528,-.1368,.4235;.7084,1.7133,-.0349;1.2455,.2902,-.0234;1.5008,2.6669,-.9373;.6263,2.2633,1.4032;.4231,-.772,.3693;2.5652,-.0313,-.3578;.8705,-2.0837,.4273;3.0368,-1.3424,-.3032;2.1897,-2.3747,.0897;-1.8637,-.4082,-.1728;-4.2924,-.0865,-.3339;-.3089,1.6686,-.4349;.992,3.6329,-.9917;1.5926,2.2739,-1.9529;2.5066,2.852,-.5482;1.6262,2.333,1.8425;.0196,1.6146,2.0379;.1823,3.2635,1.4075;3.2404,.7543,-.6729;.1797,-2.8595,.7348;4.0657,-1.5544,-.5711;2.5473,-3.3969,.1309;-3.0797,-.1673,1.4303;-4.068,.243,-1.3476;-4.9744,.6286,.1293;-4.7814,-1.065,-.3886; 0.9724803 0.5100674 0.3885609 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= 2.04D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.61D-07 NBFU= 678 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 -633.639425036737 -633.679018460989 -0.039593424253 -633.678999618616 0.000018842373 -633.679190190183 -0.000190571567 -633.679206393643 -0.000016203460 -633.679211120466 -0.000004726823 -633.679211326895 -0.000000206428 -633.679211347141 -0.000000020247 -633.679211348902 -0.000000001761 -633.679211349269 -0.000000000367 -633.679211349362 -0.000000000093 -633.679211349 11 6.307444591170e+02 -3.290599325065e+03 1.119202211222e+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. PT8896.600S 2024-09-17T04:27:35.000 -19.17056 -19.09959 -14.34881 -10.32174 -10.23248 -10.21061 -10.18379 -10.18062 -10.17604 -10.17549 -10.17421 -10.17355 -10.15808 -10.15757 -1.11324 -1.02511 -0.93897 -0.86244 -0.80550 -0.75966 -0.73839 -0.71455 -0.68625 -0.63594 -0.62761 -0.59170 -0.57422 -0.55740 -0.49974 -0.49716 -0.49096 -0.46635 -0.45890 -0.45062 -0.43975 -0.43836 -0.42376 -0.41976 -0.40647 -0.40256 -0.38977 -0.37975 -0.36460 -0.36203 -0.34430 -0.34220 -0.33057 -0.31089 -0.29111 -0.27203 -0.25526 -0.24650 -0.01597 -0.01473 -0.00560 0.00678 0.01342 0.01833 0.02768 0.03306 0.03392 0.03733 0.04188 0.05084 0.05395 0.05707 0.06194 0.06830 0.07495 0.07912 0.08494 0.08837 0.09273 0.09722 0.10304 0.11203 0.11487 0.11956 0.12318 0.12668 0.13022 0.13368 0.13866 0.14694 0.15060 0.15833 0.15990 0.16691 0.17116 0.17308 0.17741 0.17933 0.18893 0.18909 0.19436 0.19522 0.20054 0.20222 0.20393 0.20699 0.20853 0.21508 0.21895 0.22329 0.22631 0.23137 0.23417 0.23917 0.23994 0.24101 0.24828 0.25414 0.25667 0.26467 0.26884 0.27424 0.27693 0.28056 0.28286 0.28990 0.30382 0.30803 0.31655 0.31806 0.31954 0.32555 0.33293 0.33573 0.33949 0.34206 0.34957 0.35271 0.36174 0.36981 0.37349 0.37444 0.37975 0.38942 0.39838 0.39932 0.39984 0.41409 0.42269 0.43204 0.43908 0.44052 0.44673 0.45043 0.45660 0.45772 0.46197 0.46269 0.47414 0.47681 0.48240 0.49657 0.50131 0.50439 0.51806 0.52738 0.53310 0.53731 0.54509 0.55307 0.55594 0.56014 0.56728 0.56908 0.57279 0.57982 0.58309 0.58425 0.59211 0.60236 0.60589 0.60719 0.61101 0.61827 0.62166 0.63481 0.63944 0.64441 0.64749 0.65706 0.66165 0.66662 0.67211 0.67540 0.67675 0.68538 0.68916 0.69998 0.70903 0.71231 0.71560 0.72461 0.72951 0.73046 0.73927 0.75259 0.75693 0.76490 0.77023 0.77879 0.78413 0.78990 0.79802 0.80792 0.81081 0.82620 0.83312 0.84328 0.85208 0.85393 0.86051 0.86285 0.87684 0.88294 0.89286 0.90318 0.91207 0.92239 0.93479 0.94946 0.95639 0.96415 0.96956 0.98531 0.99476 0.99855 1.00410 1.02040 1.02754 1.03556 1.04412 1.04537 1.05189 1.06585 1.08166 1.08611 1.08886 1.09622 1.09949 1.10778 1.12139 1.12981 1.13542 1.13798 1.14521 1.15724 1.16472 1.16773 1.17446 1.17934 1.18370 1.18585 1.19479 1.20533 1.21079 1.21355 1.21861 1.22342 1.23219 1.23518 1.24007 1.24612 1.25889 1.26776 1.27224 1.27527 1.28569 1.28830 1.29660 1.30281 1.30826 1.31784 1.32618 1.33061 1.33700 1.34230 1.34644 1.36652 1.37532 1.38226 1.38855 1.40014 1.40775 1.41060 1.41734 1.42697 1.43083 1.43509 1.43879 1.44520 1.45121 1.46320 1.46984 1.47692 1.48715 1.49143 1.49789 1.50501 1.51397 1.52000 1.52452 1.53565 1.55404 1.55973 1.56571 1.57692 1.58013 1.60035 1.61540 1.62344 1.62635 1.64727 1.66553 1.68077 1.68974 1.71199 1.72541 1.73548 1.74829 1.75952 1.77731 1.79955 1.80519 1.83475 1.83727 1.87262 1.88276 1.89596 1.90394 1.91687 1.91910 1.92705 1.95437 1.95938 1.97948 1.98290 2.00239 2.02453 2.03464 2.04084 2.04816 2.05458 2.06335 2.08037 2.08832 2.10635 2.11602 2.12351 2.13800 2.14817 2.15989 2.17202 2.19951 2.20548 2.22492 2.26683 2.28587 2.30183 2.31931 2.33004 2.34616 2.35936 2.39909 2.41020 2.41405 2.43356 2.45030 2.47060 2.47148 2.48720 2.52543 2.53620 2.56342 2.56896 2.60669 2.63676 2.64934 2.66610 2.67439 2.69117 2.73077 2.74439 2.76511 2.77099 2.78548 2.79475 2.80090 2.81586 2.82096 2.82709 2.84972 2.86026 2.87088 2.87465 2.88216 2.89152 2.90442 2.90982 2.91458 2.92749 2.92858 2.96795 2.97048 2.97669 2.97973 2.99760 3.02258 3.02696 3.03440 3.04977 3.06521 3.07773 3.08494 3.09435 3.10561 3.11952 3.14879 3.16863 3.17532 3.18672 3.19800 3.20114 3.20679 3.22125 3.22667 3.23049 3.25193 3.26853 3.27466 3.28152 3.28707 3.29340 3.30384 3.30996 3.32148 3.33426 3.33755 3.35140 3.36607 3.37389 3.38476 3.40282 3.42864 3.43760 3.44969 3.45477 3.46163 3.48476 3.48888 3.50714 3.51806 3.54547 3.54955 3.55460 3.56930 3.57847 3.61964 3.62708 3.63721 3.64859 3.66441 3.67678 3.69147 3.71196 3.71795 3.73787 3.74534 3.76506 3.78225 3.78703 3.80937 3.81312 3.82618 3.83038 3.85418 3.86967 3.88753 3.90156 3.90784 3.93650 3.94862 3.96281 4.00189 4.01284 4.04438 4.07354 4.07769 4.11563 4.11988 4.12183 4.16458 4.16636 4.18397 4.19067 4.21059 4.22215 4.25176 4.25626 4.26348 4.26975 4.29091 4.29871 4.31272 4.33030 4.33912 4.34220 4.35547 4.35897 4.37066 4.38433 4.38601 4.39268 4.40008 4.41654 4.43060 4.43997 4.44962 4.46256 4.48143 4.50878 4.51391 4.53260 4.54704 4.55186 4.56517 4.57508 4.59775 4.60761 4.61962 4.63864 4.64934 4.67931 4.70103 4.71475 4.73733 4.74578 4.74906 4.77902 4.79470 4.81354 4.83913 4.85442 4.86806 4.88131 4.96068 4.98809 4.99299 5.02949 5.11736 5.14395 5.19480 5.25095 5.29000 5.30974 5.35039 5.35824 5.41430 5.44202 5.47609 5.50798 5.55024 5.55340 5.61301 5.65015 5.68493 5.71480 5.74122 5.77427 5.78349 5.79979 5.80913 5.81411 5.82818 5.84877 5.88508 5.91832 5.92508 5.98301 6.01222 6.10467 6.13068 6.19062 6.26693 6.29423 6.42746 6.60426 6.65137 6.76584 6.99673 7.09589 7.10791 7.13938 7.15842 7.17666 7.19259 7.25842 7.26767 7.29058 7.30090 7.30883 7.31991 7.32892 7.33918 7.34631 7.36321 7.39754 7.40906 7.43734 7.46380 7.46642 7.51003 7.52831 7.55680 7.59827 7.63008 7.66420 7.67190 7.71241 7.74358 7.80788 7.82553 7.87394 7.89284 7.94027 7.95129 7.96675 7.98872 7.99502 8.01762 8.03130 8.03145 8.10815 8.17034 8.19183 8.26349 8.30333 8.32395 8.35665 8.41514 8.45669 8.50340 8.59147 8.63633 8.89910 9.38717 10.35595 10.60360 10.78840 11.19587 11.30999 14.42885 14.45983 14.47653 14.48761 14.63324 14.71636 14.86144 14.99179 15.14980 15.19621 24.07236 24.32559 24.35051 24.40209 24.53675 24.97076 24.99263 25.22616 25.37996 25.42791 25.80446 36.11741 50.26434 50.52302 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 -0.651915 -0.707495 -0.835158 -0.040477 0.776232 -0.520487 -0.522629 0.483795 -0.323202 -0.295316 -0.424728 -0.151773 1.030809 -0.082240 0.171533 0.140290 0.158572 0.156527 0.145309 0.158110 0.144941 0.130818 0.130605 0.130362 0.131640 0.225238 0.164618 0.138545 0.137473 -0.00000 -1.5155 0.5417 1.9964 2.5643 -69.0820 -80.5828 -90.1399 -0.9297 -6.2921 -2.4494 10.8529 -0.6479 -10.2050 -0.9297 -6.2921 -2.4494 -67.3948 -15.8484 6.9929 -2.1287 -4.2537 3.2793 -12.9054 4.7360 1.8280 3.3107 -2205.4302 -1257.5775 -395.8717 -9.4070 -46.8386 -20.5599 -11.8565 -19.3841 -7.0376 -618.9758 -484.9236 -299.2129 2.6624 -0.2835 5.0502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isoprocarb CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6792113 RMSD=5.492e-09 Dipole=0.603392,-0.2299077,0.7751718 Quadrupole=8.1149179,-0.7036074,-7.4113105,-0.6359704,4.5766623,2.2676283 PG=C01 [X(C11H15N1O2)] 0 0.86671019 0.446974236 0.81650094 0 1.6411924424 0.568187001 -1.334598675 0 3.0413661741 0.1495480095 0.4297342506 0 -0.6635292954 -1.7899984951 -0.1104329888 0 -1.2429077385 -0.3855337302 -0.0356633653 0 -1.4282061577 -2.7258175691 -1.0544015306 0 -0.5630196108 -2.4007459182 1.3017233227 0 -0.4520845232 0.6822716739 0.4039209814 0 -2.5720762286 -0.0891880528 -0.3554243331 0 -0.9384205528 1.9760931243 0.5201563077 0 -3.0825809017 1.2035077791 -0.242584232 0 -2.2662142719 2.2421990089 0.1959180879 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