Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization Isoprocarb CONF10 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:.8643,.1563,.7385;1.7185,1.2216,-1.0691;3.0486,.1306,.4263;-.8309,-1.8943,-.22;-1.2961,-.4641,-.0499;-1.6424,-2.6756,-1.2484;-.8366,-2.6191,1.1287;-.4239,.521,.4067;-2.611,-.0773,-.2957;-.8263,1.832,.5941;-3.0329,1.2298,-.1107;-2.1383,2.189,.3349;1.8744,.5695,-.0742;4.3111,.3775,-.2177;.2005,-1.8724,-.5829;-1.6903,-2.156,-2.2057;-2.6644,-2.861,-.9127;-1.1846,-3.6501,-1.421;-.213,-2.1104,1.8629;-.4648,-3.6399,1.0225;-1.8491,-2.673,1.5328;-3.3243,-.8091,-.6507;-.1153,2.5684,.9444;-4.061,1.4969,-.3163;-2.4564,3.213,.4777;3.0284,-.4305,1.2597;4.7356,-.5332,-.6445;5.0296,.7964,.4874;4.1675,1.0935,-1.0218; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488754/Gau-1096268.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488754/" 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 CONF10 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 1.3794 1.3607 1.1997 1.3497 1.4386 1.0049 1.5136 1.5253 1.5311 1.0936 1.3927 1.3925 1.0903 1.0915 1.0904 1.0893 1.0916 1.0915 1.3841 1.3859 1.0818 1.3842 1.0819 1.3853 1.0819 1.0817 1.0917 1.0904 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 117.9902 122.7953 118.1393 118.9935 113.3458 110.3112 107.9519 110.4534 106.759 107.776 120.8472 122.2027 116.9176 111.7879 112.1994 109.9444 108.0476 107.7778 106.8626 111.7503 110.8331 110.6663 107.8962 107.7321 107.8055 118.4733 119.2991 122.1596 121.7328 119.5073 118.7565 119.6372 119.8329 120.5296 119.9596 119.7851 120.2553 119.5878 119.877 120.5348 124.3241 108.9977 126.678 111.9075 110.7799 109.1774 108.4849 108.169 108.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 109.5804 -73.352 -0.6872 179.1553 178.6816 -1.4805 1.8008 -178.3614 -109.666 129.1283 10.0501 67.1894 -54.0163 -173.0945 -154.8228 27.3141 80.7335 -97.1296 -36.7904 145.3465 53.07 -68.4955 172.7295 177.4365 55.871 -62.904 -65.6526 172.7819 54.0069 -57.3689 -177.7539 62.6941 176.5429 56.1579 -63.3941 60.2636 -60.1215 -179.6734 -1.8848 -178.864 176.0873 -0.8918 178.6689 -2.0054 0.7264 -179.9479 -176.373 3.4436 0.5821 -179.6014 -0.258 179.6763 -179.5885 0.3458 -0.0718 -179.8502 -179.887 0.3346 -0.085 179.6919 179.981 -0.242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 412 905.6714174113 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= 1.00D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Berny optimization. local minimum Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00273 0.00292 0.00370 0.00438 0.00576 0.00703 0.01809 0.01988 0.02229 0.02264 0.02284 0.02287 0.02295 0.02305 0.02339 0.02458 0.04225 0.04939 0.05446 0.05524 0.05596 0.05689 0.06152 0.07487 0.07896 0.09027 0.14120 0.15399 0.15736 0.15904 0.15969 0.15985 0.16000 0.16003 0.16009 0.16030 0.16079 0.16159 0.16168 0.17330 0.18590 0.19190 0.21904 0.22229 0.22249 0.23392 0.25443 0.25483 0.26578 0.29212 0.29744 0.30262 0.32819 0.33762 0.34636 0.34647 0.34688 0.34761 0.34776 0.34833 0.34949 0.35420 0.35641 0.35758 0.35941 0.35997 0.36841 0.37201 0.40710 0.42070 0.43081 0.45453 0.47002 0.47495 0.48189 0.50203 0.51995 0.55250 0.56528 1.02589 -1.79047071e-10 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 2.64881 2.60344 2.28344 2.56461 2.74612 1.90389 2.87439 2.89787 2.91365 2.06762 2.64468 2.64343 2.06511 2.06777 2.06589 2.06307 2.06801 2.06799 2.62126 2.63504 2.04607 2.63136 2.04717 2.63053 2.04869 2.04794 2.06979 2.06260 2.05833 2.05349 2.12727 2.04643 2.09580 1.98655 1.92373 1.86705 1.93318 1.86580 1.88259 2.09952 2.14878 2.03449 1.94604 1.95068 1.91621 1.89030 1.88673 1.87122 1.93913 1.93027 1.92663 1.89223 1.88754 1.88652 2.08929 2.05126 2.14106 2.12420 2.08438 2.07459 2.08625 2.07525 2.12169 2.09735 2.08882 2.09701 2.08301 2.09490 2.10527 2.17200 1.90464 2.20654 1.95479 1.91431 1.89507 1.90391 1.89298 1.90202 1.49533 -1.70475 -0.03232 3.10550 3.05189 -0.09357 0.08732 -3.05814 -1.61625 2.55037 0.47366 1.34343 -0.77314 -2.84985 -2.77057 0.40201 1.32850 -1.78211 -0.71382 2.45876 0.93239 -1.18618 3.02291 3.11146 0.99290 -1.08120 -1.12509 3.03954 0.96544 -0.97638 -3.07865 1.11758 3.09257 0.99030 -1.09665 1.05626 -1.04601 -3.13296 -0.03671 -3.11669 3.07587 -0.00411 3.11278 -0.03506 0.00110 3.13644 -3.07671 0.06595 0.00453 -3.13600 0.00143 3.13976 -3.13395 0.00438 -0.00179 -3.14011 3.13870 0.00038 -0.00109 3.13721 -3.13940 -0.00110 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.64880 2.60345 2.28344 2.56461 2.74612 1.90389 2.87439 2.89787 2.91365 2.06763 2.64468 2.64343 2.06511 2.06777 2.06589 2.06308 2.06801 2.06799 2.62126 2.63504 2.04607 2.63136 2.04717 2.63053 2.04870 2.04794 2.06979 2.06260 2.05833 2.05349 2.12726 2.04643 2.09580 1.98655 1.92372 1.86706 1.93318 1.86580 1.88258 2.09952 2.14878 2.03450 1.94604 1.95068 1.91621 1.89030 1.88673 1.87122 1.93912 1.93028 1.92664 1.89223 1.88754 1.88652 2.08929 2.05127 2.14106 2.12420 2.08438 2.07459 2.08625 2.07525 2.12169 2.09735 2.08882 2.09701 2.08301 2.09490 2.10527 2.17200 1.90464 2.20654 1.95479 1.91431 1.89508 1.90391 1.89298 1.90202 1.49535 -1.70473 -0.03228 3.10554 3.05188 -0.09358 0.08736 -3.05810 -1.61614 2.55048 0.47377 1.34349 -0.77308 -2.84979 -2.77054 0.40205 1.32853 -1.78207 -0.71378 2.45881 0.93237 -1.18619 3.02290 3.11144 0.99288 -1.08122 -1.12511 3.03952 0.96542 -0.97639 -3.07865 1.11757 3.09257 0.99030 -1.09666 1.05626 -1.04601 -3.13297 -0.03671 -3.11668 3.07586 -0.00411 3.11277 -0.03508 0.00110 3.13644 -3.07671 0.06595 0.00453 -3.13600 0.00143 3.13976 -3.13395 0.00438 -0.00179 -3.14011 3.13871 0.00039 -0.00109 3.13721 -3.13940 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000335 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.632425e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 1.3777 1.2083 1.3571 1.4532 1.0075 1.5211 1.5335 1.5418 1.0941 1.3995 1.3988 1.0928 1.0942 1.0932 1.0917 1.0943 1.0943 1.3871 1.3944 1.0827 1.3925 1.0833 1.392 1.0841 1.0837 1.0953 1.0915 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 117.6563 121.8835 117.2517 120.0806 113.8207 110.2213 106.9743 110.7629 106.9025 107.8644 120.2937 123.1161 116.5679 111.4998 111.7658 109.7906 108.3064 108.1017 107.2131 111.1039 110.5964 110.388 108.4168 108.1482 108.0895 119.7077 117.5288 122.6738 121.7079 119.4261 118.865 119.533 118.9033 121.5637 120.1693 119.6807 120.1497 119.3476 120.0291 120.6231 124.4466 109.1278 126.4252 112.0015 109.6818 108.5798 109.0858 108.4597 108.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 85.676 -97.6751 -1.8519 177.9318 174.8606 -5.3611 5.0029 -175.2188 -92.6041 146.1255 27.1387 76.973 -44.2974 -163.2842 -158.7419 23.0333 76.1174 -102.1074 -40.8987 140.8765 53.4218 -67.9629 173.2001 178.2735 56.8888 -61.9483 -64.4627 174.1526 55.3155 -55.9424 -176.3935 64.0327 177.1914 56.7403 -62.8335 60.5194 -59.9318 -179.5055 -2.1036 -178.5731 176.2341 -0.2354 178.3492 -2.0089 0.0629 179.7048 -176.2826 3.7785 0.2595 -179.6793 0.0819 179.8949 -179.5619 0.251 -0.1027 -179.9152 179.8345 0.022 -0.0624 179.7489 -179.8745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0254990647 0 0 0 0 0 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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5.778694 6.176999 5.549951 5.295180 7.114379 6.270735 7.883154 7.520119 3.020552 1.095286 4.187881 6.333023 7.181521 6.030856 5.171410 5.461049 6.633081 7.708748 6.214766 8.926293 8.343725 2.646115 0.000000 4.290655 3.793774 2.090808 6.220019 6.420563 7.396877 6.470312 5.570737 7.726613 6.235800 8.236390 7.580667 3.284852 1.091483 5.288498 7.546225 8.338949 7.431684 5.846897 6.579881 7.486600 8.497704 5.874097 9.299309 8.238679 2.437806 1.781234 0.000000 3.901396 2.505967 2.075284 5.486258 5.616463 6.478066 6.144294 4.902898 6.816531 5.578216 7.332942 6.792155 2.571375 1.089221 4.488279 6.400797 7.484623 6.584823 5.752729 6.333800 7.163707 7.535812 5.378863 8.343805 7.477307 2.977267 1.772443 1.775100 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:.8825,-.532,-.7923;1.6605,-.5408,1.3608;3.0641,-.2612,-.4283;-.6882,1.7165,.0299;-1.2419,.2999,.0217;-1.4679,2.681,.9319;-.6017,2.2633,-1.4092;-.4313,-.7727,-.3671;-2.5654,-.0054,.3562;-.8932,-2.0795,-.4206;-3.0515,-1.3113,.3062;-2.2157,-2.3545,-.0823;1.8622,-.4506,.1729;4.2769,-.0273,.3373;.3289,1.6597,.429;-1.5627,2.2907,1.9482;-2.4721,2.8771,.544;-.9479,3.6412,.9839;-.0057,1.6052,-2.0445;-.1448,3.2576,-1.4164;-1.6015,2.3455,-1.8465;-3.2319,.7888,.6682;-.211,-2.864,-.7252;-4.0828,-1.5109,.5742;-2.5846,-3.3728,-.1199;3.0649,-.1321,-1.4275;4.4705,1.0408,.4831;5.1284,-.4774,-.1763;4.1656,-.4943,1.315; 0.9714897 0.5104839 0.3886979 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 4.60043916e-01 6.79321518e-01 -6.93168160e-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 0.001692317 -0.007933819 0.010346620 -0.000750026 0.008404412 -0.013543566 0.003544109 -0.002589267 0.003988293 0.001766824 -0.000316021 -0.001561223 0.000345656 -0.002191944 -0.000557312 -0.001520825 -0.002847522 -0.003374758 0.001145681 -0.002281498 0.004132723 -0.007778652 0.002682965 -0.001188345 -0.004381827 -0.003186241 -0.002119278 0.002711053 0.003854583 0.002650537 -0.005044348 0.000999274 -0.000712306 -0.001477079 0.005385307 0.000424855 0.004117306 -0.002274779 0.003324201 0.007570571 0.001515921 -0.003400082 0.001445176 0.001728712 0.000695584 -0.000102801 0.001258499 -0.001426805 -0.001487303 -0.000059083 0.000817285 0.001021329 -0.001946283 -0.000132238 0.001293593 0.001821347 0.000726333 0.000655999 -0.001976161 -0.000519185 -0.002073475 0.000164466 0.000283354 -0.000343608 -0.000457454 -0.000152960 0.001763439 -0.000512386 -0.000109030 -0.001499531 0.000445320 -0.000316119 -0.000417796 0.001468334 0.000241180 -0.002202807 -0.001042142 0.001996391 0.000410306 -0.002144392 -0.000909681 0.001222746 0.000794771 0.001709107 -0.001626028 0.001235078 -0.001313574 0.013543566 0.003181128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.635110387525 -633.635115369984 -0.000004982458 -633.635115415009 -0.000000045025 -633.635115420827 -0.000000005818 -633.635115422919 -0.000000002091 -633.635115422990 -0.000000000071 -633.635115423054 -0.000000000064 -633.635115423000 0.000000000054 -633.635115423 8 6.309260046218e+02 -3.290416590476e+03 1.118953341556e+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) PT48672.500S 2024-09-17T02:42:56.000 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 -0.046348 -0.268270 -0.318469 0.230068 1.843989 -0.548651 -0.542216 -1.286888 -0.946170 0.417678 -0.141388 -0.256096 -0.077766 -0.240278 0.144409 0.150713 0.126749 0.139228 0.144864 0.132251 0.139158 0.117011 0.120957 0.120645 0.124075 0.264018 0.144960 0.136183 0.175586 -0.00000 -19.17043 -19.10084 -14.34994 -10.32490 -10.23407 -10.21264 -10.18511 -10.18226 -10.17746 -10.17686 -10.17565 -10.17504 -10.15982 -10.15921 -1.11657 -1.02847 -0.94104 -0.86430 -0.80697 -0.76166 -0.73997 -0.71631 -0.68727 -0.63754 -0.62939 -0.59347 -0.57581 -0.55897 -0.50076 -0.49790 -0.49268 -0.46622 -0.46170 -0.45126 -0.44085 -0.43946 -0.42634 -0.41927 -0.40724 -0.40365 -0.39074 -0.38097 -0.36530 -0.36247 -0.34514 -0.34294 -0.33178 -0.31139 -0.29179 -0.27145 -0.25545 -0.24688 -0.01550 -0.01465 -0.00469 0.00756 0.01478 0.01908 0.02847 0.03424 0.03488 0.03603 0.04361 0.05198 0.05543 0.05847 0.06335 0.06825 0.07616 0.08052 0.08549 0.09036 0.09419 0.10030 0.10535 0.11121 0.11607 0.11976 0.12346 0.12967 0.13479 0.13571 0.13982 0.14801 0.15538 0.15713 0.16127 0.16975 0.17429 0.17658 0.17902 0.18495 0.18894 0.19549 0.19980 0.20205 0.20311 0.20549 0.21107 0.21255 0.21426 0.22156 0.22396 0.22574 0.23157 0.23680 0.23905 0.24073 0.24511 0.25486 0.25994 0.26105 0.26543 0.26909 0.27369 0.28205 0.28388 0.28933 0.29094 0.29384 0.30375 0.31160 0.31837 0.33190 0.33925 0.34142 0.34361 0.35547 0.35685 0.36603 0.36834 0.37921 0.39343 0.40522 0.41174 0.42007 0.42930 0.43468 0.45128 0.46727 0.47436 0.47900 0.49052 0.50143 0.51422 0.51760 0.52545 0.53745 0.54466 0.54786 0.55592 0.57000 0.58317 0.58584 0.59160 0.59654 0.60590 0.61832 0.62834 0.63139 0.63967 0.65187 0.65934 0.66471 0.67028 0.67489 0.68142 0.68735 0.69472 0.70706 0.70979 0.71772 0.71969 0.72565 0.73284 0.73451 0.74681 0.76297 0.76955 0.77805 0.78921 0.80138 0.82035 0.83772 0.84489 0.85255 0.86394 0.86714 0.88090 0.89052 0.90753 0.91863 0.92620 0.93743 0.94738 0.98483 1.01207 1.02022 1.03823 1.04115 1.05306 1.06771 1.07787 1.09152 1.10294 1.11376 1.13502 1.14324 1.16709 1.17379 1.20898 1.21560 1.24391 1.25774 1.27167 1.28792 1.29052 1.33854 1.35525 1.36221 1.37990 1.39070 1.44260 1.44993 1.45133 1.46311 1.47208 1.47735 1.49566 1.50279 1.51040 1.52594 1.53134 1.53425 1.54628 1.55313 1.56113 1.56889 1.57293 1.58406 1.59962 1.60221 1.63036 1.63637 1.64936 1.65563 1.67397 1.68534 1.69876 1.71643 1.72817 1.73315 1.74733 1.75803 1.76924 1.78117 1.79022 1.79286 1.81184 1.83186 1.84993 1.86040 1.86302 1.88934 1.90205 1.92237 1.93032 1.94492 1.95822 1.96211 1.97592 1.98783 2.01320 2.02352 2.03386 2.04323 2.05088 2.06633 2.07586 2.11626 2.12943 2.12982 2.16249 2.18215 2.20762 2.24115 2.25689 2.29722 2.30631 2.32937 2.34532 2.37115 2.38675 2.39925 2.40419 2.42247 2.43471 2.44927 2.47009 2.49425 2.50934 2.52356 2.53203 2.54095 2.55312 2.56075 2.57357 2.59320 2.61615 2.62781 2.65146 2.66740 2.68889 2.69373 2.70347 2.71581 2.72500 2.72825 2.74211 2.74581 2.76784 2.77678 2.79042 2.79362 2.79805 2.82335 2.83554 2.84005 2.87609 2.88545 2.89971 2.90738 2.92140 2.92478 2.93691 2.96875 2.97664 3.02954 3.04194 3.07638 3.10205 3.13770 3.15296 3.18793 3.21139 3.23136 3.29408 3.34529 3.36748 3.40732 3.41885 3.42248 3.46203 3.54510 3.57529 3.61057 3.63879 3.68823 3.74376 3.77762 3.78601 3.81175 3.81462 3.84257 3.84506 3.86736 3.95037 4.02366 4.03990 4.09662 4.12303 4.17928 4.22350 4.28461 4.42890 4.80413 4.84941 4.90922 5.10397 5.18838 5.23342 5.45963 5.75945 5.91322 23.59010 23.84755 23.86632 23.91778 23.94671 23.97078 23.98085 23.99010 24.08354 24.09965 24.19759 35.59865 49.95793 50.04093 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 -0.041157 -0.247641 -0.308852 0.206093 1.745697 -0.525599 -0.570979 -1.220275 -0.982394 0.560860 -0.150823 -0.311645 -0.141922 -0.234612 0.158020 0.154560 0.127331 0.140844 0.149475 0.134920 0.138832 0.122094 0.118777 0.122606 0.126162 0.265531 0.150621 0.139175 0.174301 -0.00000 5.77719978e-01 3.14182907e-01 -7.67504433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4684 0.7986 -1.9508 2.5690 -68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515 11.2195 -0.6297 -10.5899 1.8280 -6.1642 2.0515 66.9865 -15.4614 -7.1366 0.5940 -3.3173 -2.1851 13.0650 4.3093 -1.4848 2.1055 -2185.8907 -1257.0364 -397.7835 6.4235 -46.2975 27.9220 12.2961 -19.3659 4.8444 -622.2254 -483.8366 -299.8290 -4.1169 1.4044 -8.1129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -633.6351154 6.547E-9 1.376E-6 8.3341135,-1.1127706,-7.2213429,-1.8819915,4.418346,2.5661295 C01 [X(C11H15N1O2)] 0.5785965 -0.4125899 0.7187002 -0.000005746 -0.000000050 0.000003203 -0.000000037 -0.000000706 0.000001657 -0.000001294 -0.000000737 0.000001695 -0.000000889 0.000000506 -0.000000600 0.000001148 0.000001495 0.000000356 0.000000060 0.000000303 -0.000000177 -0.000000142 0.000000563 0.000000145 0.000004887 -0.000001808 0.000000635 -0.000001806 -0.000001041 -0.000000053 -0.000001976 0.000000278 -0.000000788 -0.000000615 -0.000001061 -0.000000431 0.000001439 0.000001434 0.000000739 0.000003205 0.000001499 -0.000006617 0.000000195 -0.000000318 -0.000001722 0.000000550 -0.000000817 0.000000870 -0.000000227 0.000000065 0.000000202 -0.000000174 -0.000000367 0.000000190 -0.000000215 -0.000000485 0.000000205 0.000000479 0.000000611 0.000000233 0.000000165 -0.000000269 0.000000487 -0.000000065 0.000000087 0.000000395 -0.000000297 -0.000000066 -0.000000130 0.000000451 0.000000425 0.000000103 -0.000000244 0.000000156 0.000000007 -0.000000101 0.000000319 -0.000000200 0.000000400 -0.000000184 0.000000010 -0.000000231 -0.000000078 0.000000171 0.000000640 0.000000197 -0.000000276 0.000000442 0.000000051 -0.000000309 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:.8102,.3651,.8923;1.5992,.6949,-1.2314;2.9977,.182,.5094;-.7204,-1.7651,-.2561;-1.2965,-.3727,-.0486;-1.48,-2.6014,-1.293;-.6328,-2.5116,1.0902;-.505,.6448,.4963;-2.6229,-.0423,-.3457;-.9878,1.9234,.7334;-3.1299,1.2355,-.1121;-2.3127,2.2243,.4284;1.7961,.4379,-.0673;4.218,.0787,-.2728;.2978,-1.6362,-.6353;-1.5756,-2.0705,-2.2434;-2.483,-2.8662,-.9448;-.9446,-3.5363,-1.4785;-.0506,-1.9429,1.8178;-.1603,-3.4898,.9579;-1.6334,-2.6707,1.5037;-3.2751,-.7933,-.7734;-.3197,2.6659,1.1527;-4.1628,1.4562,-.3564;-2.6979,3.221,.6091;2.9953,-.0894,1.4797;4.4292,-.9544,-.5691;5.0595,.463,.3064;4.1045,.6796,-1.1741; Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization Isoprocarb CONF10 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:.8102,.3651,.8923;1.5992,.6949,-1.2314;2.9977,.182,.5094;-.7204,-1.7651,-.2561;-1.2965,-.3727,-.0486;-1.48,-2.6014,-1.293;-.6328,-2.5116,1.0902;-.505,.6448,.4963;-2.6229,-.0423,-.3457;-.9878,1.9234,.7334;-3.1299,1.2355,-.1121;-2.3127,2.2243,.4284;1.7961,.4379,-.0673;4.218,.0787,-.2728;.2978,-1.6362,-.6353;-1.5756,-2.0705,-2.2434;-2.483,-2.8662,-.9448;-.9446,-3.5363,-1.4785;-.0506,-1.9429,1.8178;-.1603,-3.4898,.9579;-1.6334,-2.6707,1.5037;-3.2751,-.7933,-.7734;-.3197,2.6659,1.1527;-4.1628,1.4562,-.3564;-2.6979,3.221,.6091;2.9953,-.0894,1.4797;4.4292,-.9544,-.5691;5.0595,.463,.3064;4.1045,.6796,-1.1741; Optimization Isoprocarb CONF10 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 1.3777 1.2083 1.3571 1.4532 1.0075 1.5211 1.5335 1.5418 1.0941 1.3995 1.3988 1.0928 1.0942 1.0932 1.0917 1.0943 1.0943 1.3871 1.3944 1.0827 1.3925 1.0833 1.392 1.0841 1.0837 1.0953 1.0915 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 117.6563 121.8835 117.2517 120.0806 113.8207 110.2213 106.9743 110.7629 106.9025 107.8644 120.2937 123.1161 116.5679 111.4998 111.7658 109.7906 108.3064 108.1017 107.2131 111.1039 110.5964 110.388 108.4168 108.1482 108.0895 119.7077 117.5288 122.6738 121.7079 119.4261 118.865 119.533 118.9033 121.5637 120.1693 119.6807 120.1497 119.3476 120.0291 120.6231 124.4466 109.1278 126.4252 112.0015 109.6818 108.5798 109.0858 108.4597 108.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 85.676 -97.6751 -1.8519 177.9318 174.8606 -5.3611 5.0029 -175.2188 -92.6041 146.1255 27.1387 76.973 -44.2974 -163.2842 -158.7419 23.0333 76.1174 -102.1074 -40.8987 140.8765 53.4218 -67.9629 173.2001 178.2735 56.8888 -61.9483 -64.4627 174.1526 55.3155 -55.9424 -176.3935 64.0327 177.1914 56.7403 -62.8335 60.5194 -59.9318 -179.5055 -2.1036 -178.5731 176.2341 -0.2354 178.3492 -2.0089 0.0629 179.7048 -176.2826 3.7785 0.2595 -179.6793 0.0819 179.8949 -179.5619 0.251 -0.1027 -179.9152 179.8345 0.022 -0.0624 179.7489 -179.8745 -0.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00206 0.00269 0.00347 0.00421 0.00523 0.00835 0.01678 0.01716 0.01736 0.01831 0.02083 0.02359 0.02449 0.02637 0.02778 0.02930 0.03970 0.04467 0.04566 0.04623 0.04670 0.04752 0.05375 0.06098 0.06208 0.07960 0.10881 0.11479 0.11584 0.11909 0.12137 0.12279 0.12401 0.13005 0.13398 0.13865 0.14569 0.15197 0.17084 0.17409 0.17891 0.18127 0.18942 0.19186 0.19436 0.19522 0.19897 0.22233 0.22930 0.24269 0.27974 0.28590 0.28647 0.30840 0.32410 0.32479 0.32925 0.33035 0.33230 0.33419 0.33711 0.34086 0.34127 0.34300 0.34599 0.35333 0.35612 0.35710 0.36238 0.36950 0.37737 0.41018 0.42323 0.44757 0.46637 0.47432 0.48426 0.50502 0.51261 0.84882 Angle between quadratic step and forces= 79.59 degrees. 1 2 0.00008238 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.64881 2.60344 2.28344 2.56461 2.74612 1.90389 2.87439 2.89787 2.91365 2.06762 2.64468 2.64343 2.06511 2.06777 2.06589 2.06307 2.06801 2.06799 2.62126 2.63504 2.04607 2.63136 2.04717 2.63053 2.04869 2.04794 2.06979 2.06260 2.05833 2.05349 2.12727 2.04643 2.09580 1.98655 1.92373 1.86705 1.93318 1.86580 1.88259 2.09952 2.14878 2.03449 1.94604 1.95068 1.91621 1.89030 1.88673 1.87122 1.93913 1.93027 1.92663 1.89223 1.88754 1.88652 2.08929 2.05126 2.14106 2.12420 2.08438 2.07459 2.08625 2.07525 2.12169 2.09735 2.08882 2.09701 2.08301 2.09490 2.10527 2.17200 1.90464 2.20654 1.95479 1.91431 1.89507 1.90391 1.89298 1.90202 1.49533 -1.70475 -0.03232 3.10550 3.05189 -0.09357 0.08732 -3.05814 -1.61625 2.55037 0.47366 1.34343 -0.77314 -2.84985 -2.77057 0.40201 1.32850 -1.78211 -0.71382 2.45876 0.93239 -1.18618 3.02291 3.11146 0.99290 -1.08120 -1.12509 3.03954 0.96544 -0.97638 -3.07865 1.11758 3.09257 0.99030 -1.09665 1.05626 -1.04601 -3.13296 -0.03671 -3.11669 3.07587 -0.00411 3.11278 -0.03506 0.00110 3.13644 -3.07671 0.06595 0.00453 -3.13600 0.00143 3.13976 -3.13395 0.00438 -0.00179 -3.14011 3.13870 0.00038 -0.00109 3.13721 -3.13940 -0.00110 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00007 -0.00000 -0.00000 0.00004 0.00004 0.00013 0.00013 0.00014 0.00009 0.00010 0.00010 0.00004 0.00007 0.00004 0.00006 0.00005 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 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 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00007 -0.00000 -0.00000 0.00004 0.00004 0.00013 0.00013 0.00014 0.00009 0.00010 0.00010 0.00004 0.00007 0.00004 0.00006 0.00005 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 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 2.64880 2.60346 2.28343 2.56461 2.74612 1.90389 2.87439 2.89787 2.91365 2.06763 2.64468 2.64343 2.06511 2.06777 2.06589 2.06308 2.06801 2.06799 2.62126 2.63504 2.04607 2.63136 2.04717 2.63053 2.04870 2.04794 2.06979 2.06260 2.05833 2.05348 2.12726 2.04643 2.09580 1.98655 1.92371 1.86707 1.93319 1.86580 1.88257 2.09952 2.14877 2.03450 1.94603 1.95068 1.91621 1.89030 1.88673 1.87122 1.93912 1.93028 1.92664 1.89223 1.88754 1.88652 2.08929 2.05127 2.14105 2.12420 2.08438 2.07459 2.08625 2.07525 2.12168 2.09735 2.08882 2.09701 2.08301 2.09490 2.10527 2.17200 1.90464 2.20654 1.95479 1.91430 1.89508 1.90391 1.89298 1.90202 1.49533 -1.70475 -0.03226 3.10556 3.05189 -0.09357 0.08735 -3.05811 -1.61612 2.55051 0.47380 1.34352 -0.77304 -2.84975 -2.77052 0.40208 1.32854 -1.78205 -0.71376 2.45884 0.93237 -1.18619 3.02290 3.11144 0.99288 -1.08122 -1.12512 3.03950 0.96541 -0.97639 -3.07866 1.11757 3.09256 0.99030 -1.09667 1.05625 -1.04601 -3.13298 -0.03670 -3.11667 3.07586 -0.00411 3.11276 -0.03509 0.00110 3.13644 -3.07671 0.06595 0.00453 -3.13600 0.00143 3.13976 -3.13394 0.00438 -0.00179 -3.14011 3.13871 0.00039 -0.00109 3.13721 -3.13940 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000410 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.606140e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 1.3777 1.2083 1.3571 1.4532 1.0075 1.5211 1.5335 1.5418 1.0941 1.3995 1.3988 1.0928 1.0942 1.0932 1.0917 1.0943 1.0943 1.3871 1.3944 1.0827 1.3925 1.0833 1.392 1.0841 1.0837 1.0953 1.0915 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 117.6563 121.8835 117.2517 120.0806 113.8207 110.2213 106.9743 110.7629 106.9025 107.8644 120.2937 123.1161 116.5679 111.4998 111.7658 109.7906 108.3064 108.1017 107.2131 111.1039 110.5964 110.388 108.4168 108.1482 108.0895 119.7077 117.5288 122.6738 121.7079 119.4261 118.865 119.533 118.9033 121.5637 120.1693 119.6807 120.1497 119.3476 120.0291 120.6231 124.4466 109.1278 126.4252 112.0015 109.6818 108.5798 109.0858 108.4597 108.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 85.676 -97.6751 -1.8519 177.9318 174.8606 -5.3611 5.0029 -175.2188 -92.6041 146.1255 27.1387 76.973 -44.2974 -163.2842 -158.7419 23.0333 76.1174 -102.1074 -40.8987 140.8765 53.4218 -67.9629 173.2001 178.2735 56.8888 -61.9483 -64.4627 174.1526 55.3155 -55.9424 -176.3935 64.0327 177.1914 56.7403 -62.8335 60.5194 -59.9318 -179.5055 -2.1036 -178.5731 176.2341 -0.2354 178.3492 -2.0089 0.0629 179.7048 -176.2826 3.7785 0.2595 -179.6793 0.0819 179.8949 -179.5619 0.251 -0.1027 -179.9152 179.8345 0.022 -0.0624 179.7489 -179.8745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.9283036739 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 -0.0261747981 0.000000 2.289400 0.000000 2.228258 2.291143 0.000000 2.863405 3.519026 4.266294 0.000000 2.422325 3.305155 4.365651 1.521063 0.000000 4.338235 4.511170 5.571824 1.533487 2.559164 0.000000 3.224411 4.544581 4.557732 1.541835 2.512396 2.530849 0.000000 1.401689 2.723074 3.533124 2.533743 1.399504 3.832718 3.214319 0.000000 3.672140 4.376566 5.689669 2.568132 1.398842 2.958458 3.481302 2.380452 0.000000 2.384552 3.473090 4.355038 3.828198 2.445136 4.982164 4.463424 1.387109 2.775248 0.000000 4.158167 4.889684 6.248415 3.850905 2.439570 4.340291 4.660650 2.758443 1.394405 2.403458 0.000000 3.663884 4.516273 5.690097 4.349578 2.829219 5.190738 5.068416 2.401493 2.415167 1.392457 1.392015 0.000000 1.377683 1.208343 1.357133 3.349903 3.197141 4.633857 3.992358 2.378115 4.453747 3.255408 4.990311 4.507636 0.000000 3.612833 2.856033 1.453183 5.271419 5.537496 6.378923 5.665449 4.818578 6.842377 5.613882 7.440104 6.909780 2.457014 0.000000 2.569339 2.735575 3.450500 1.094140 2.117194 2.127058 2.146954 2.669840 3.339874 4.024538 4.502126 4.780128 2.621064 4.294273 0.000000 4.632131 4.330251 5.793680 2.184990 2.788864 1.092811 3.492285 4.003110 2.968453 5.015780 4.229364 5.111459 4.732483 6.486024 2.506799 0.000000 4.965971 5.424716 6.437651 2.189363 2.903180 1.094215 2.773057 4.279724 2.890122 5.290732 4.235061 5.275215 5.477013 7.350285 3.056282 1.772773 0.000000 4.890899 4.943180 5.772269 2.163782 3.489563 1.093223 2.783050 4.644850 4.038313 5.890886 5.423322 6.220331 5.029679 6.416725 2.421702 1.769678 1.760804 0.000000 2.631460 4.356364 3.939430 2.186616 2.738841 3.486255 1.091732 2.940939 3.861296 4.123368 4.827920 4.940968 3.554199 5.165122 2.496670 4.339994 3.794849 3.768843 0.000000 3.975695 5.039861 4.863684 2.182195 3.467005 2.756321 1.094345 4.174504 4.432684 5.480612 5.682571 6.128943 4.506119 5.780782 2.486678 3.776993 3.066572 2.559963 1.773236 0.000000 3.944802 5.409089 5.529335 2.179552 2.793574 2.801743 1.094336 3.644312 3.362708 4.702760 4.484317 5.057605 4.888085 6.704787 3.061848 3.795292 2.599033 3.180761 1.770227 1.771684 0.000000 4.561383 5.116989 6.476482 2.781825 2.148787 2.600333 3.661632 3.369548 1.082731 3.857811 2.138772 3.387701 5.266119 7.560298 3.673578 2.584653 2.225741 3.667795 4.293462 4.468880 3.377190 0.000000 2.576464 3.640206 4.193854 4.666791 3.410344 5.922185 5.187365 2.133125 3.858062 1.083314 3.397513 2.166035 3.305867 5.414461 4.699671 5.961936 6.299498 6.766203 4.664339 6.160838 5.507198 4.940732 0.000000 5.242150 5.877560 7.324296 4.715525 3.413948 4.953599 5.504232 3.842512 2.148669 3.389212 1.084123 2.151504 6.052178 8.493662 5.434810 4.763544 4.674476 6.044866 5.761162 6.496902 5.185472 2.453924 4.302400 0.000000 4.532425 5.313537 6.456371 5.433213 3.912937 6.245116 6.112190 3.385021 3.400965 2.150294 2.156166 1.083725 5.329058 7.647319 5.840833 6.115254 6.286089 7.286524 5.927481 7.183015 6.053615 4.284756 2.501898 2.488570 0.000000 2.307841 3.148675 1.007494 4.430224 4.564528 5.833131 4.379662 3.709154 5.907433 4.524675 6.465769 5.884937 2.027075 2.143462 3.760635 6.219234 6.602975 6.012855 3.581490 4.668187 5.299849 6.699968 4.322898 7.549674 6.642924 0.000000 4.119958 3.341842 2.122252 5.222465 5.778694 6.176999 5.549951 5.295180 7.114379 6.270735 7.883154 7.520119 3.020552 1.095286 4.187881 6.333023 7.181521 6.030856 5.171410 5.461049 6.633081 7.708748 6.214766 8.926293 8.343725 2.646115 0.000000 4.290655 3.793774 2.090808 6.220019 6.420563 7.396877 6.470312 5.570737 7.726613 6.235800 8.236390 7.580667 3.284852 1.091483 5.288498 7.546225 8.338949 7.431684 5.846897 6.579881 7.486600 8.497704 5.874097 9.299309 8.238679 2.437806 1.781234 0.000000 3.901396 2.505967 2.075284 5.486258 5.616463 6.478066 6.144294 4.902898 6.816531 5.578216 7.332942 6.792155 2.571375 1.089221 4.488279 6.400797 7.484623 6.584823 5.752729 6.333800 7.163707 7.535812 5.378863 8.343805 7.477307 2.977267 1.772443 1.775100 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:.8825,-.532,-.7923;1.6605,-.5408,1.3608;3.0641,-.2612,-.4283;-.6882,1.7165,.0299;-1.2419,.2999,.0217;-1.4679,2.681,.9319;-.6017,2.2633,-1.4092;-.4313,-.7727,-.3671;-2.5654,-.0054,.3562;-.8932,-2.0795,-.4206;-3.0515,-1.3113,.3062;-2.2157,-2.3545,-.0823;1.8622,-.4506,.1729;4.2769,-.0273,.3373;.3289,1.6597,.429;-1.5627,2.2907,1.9482;-2.4721,2.8771,.544;-.9479,3.6412,.9839;-.0057,1.6052,-2.0445;-.1448,3.2576,-1.4164;-1.6015,2.3455,-1.8465;-3.2319,.7888,.6682;-.211,-2.864,-.7252;-4.0828,-1.5109,.5742;-2.5846,-3.3728,-.1199;3.0649,-.1321,-1.4275;4.4705,1.0408,.4831;5.1284,-.4774,-.1763;4.1656,-.4943,1.315; 0.9714897 0.5104839 0.3886979 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 -633.635115423053 -633.635115423 1 6.309260038982e+02 -3.290416590751e+03 1.118953342554e+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 85.84% 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 5.88D+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= 3.42D+01 1.33D+00. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 2.45D-01 5.56D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 1.02D-03 4.24D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 2.04D-06 1.99D-04. 73 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 2.42D-09 4.76D-06. 20 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 2.60D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 2.92D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 531 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.369 9.712 151.608 -10.423 2.670 109.199 233.466 9.654 219.905 -22.736 6.203 173.547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15590.400S 2024-09-17T03:15:32.000 -19.17043 -19.10084 -14.34994 -10.32490 -10.23407 -10.21264 -10.18511 -10.18226 -10.17746 -10.17686 -10.17565 -10.17504 -10.15982 -10.15921 -1.11657 -1.02847 -0.94104 -0.86430 -0.80697 -0.76166 -0.73997 -0.71631 -0.68727 -0.63754 -0.62939 -0.59347 -0.57581 -0.55897 -0.50076 -0.49790 -0.49268 -0.46622 -0.46170 -0.45126 -0.44085 -0.43946 -0.42634 -0.41927 -0.40724 -0.40365 -0.39074 -0.38097 -0.36530 -0.36247 -0.34514 -0.34294 -0.33178 -0.31139 -0.29179 -0.27145 -0.25545 -0.24688 -0.01550 -0.01465 -0.00469 0.00756 0.01478 0.01908 0.02847 0.03424 0.03488 0.03603 0.04361 0.05198 0.05543 0.05847 0.06335 0.06825 0.07616 0.08052 0.08549 0.09036 0.09419 0.10030 0.10535 0.11121 0.11607 0.11976 0.12346 0.12967 0.13479 0.13571 0.13982 0.14801 0.15538 0.15713 0.16127 0.16975 0.17429 0.17658 0.17902 0.18495 0.18894 0.19549 0.19980 0.20205 0.20311 0.20549 0.21107 0.21255 0.21426 0.22156 0.22396 0.22574 0.23157 0.23680 0.23905 0.24073 0.24511 0.25486 0.25994 0.26105 0.26543 0.26909 0.27369 0.28205 0.28388 0.28933 0.29094 0.29384 0.30375 0.31160 0.31837 0.33190 0.33925 0.34142 0.34361 0.35547 0.35685 0.36603 0.36834 0.37921 0.39343 0.40522 0.41174 0.42007 0.42930 0.43468 0.45128 0.46727 0.47436 0.47900 0.49052 0.50143 0.51422 0.51760 0.52545 0.53745 0.54466 0.54786 0.55592 0.57000 0.58317 0.58584 0.59160 0.59654 0.60590 0.61832 0.62834 0.63139 0.63967 0.65187 0.65934 0.66471 0.67028 0.67489 0.68142 0.68735 0.69472 0.70706 0.70979 0.71772 0.71969 0.72565 0.73284 0.73451 0.74681 0.76297 0.76955 0.77805 0.78921 0.80138 0.82035 0.83772 0.84489 0.85255 0.86394 0.86714 0.88090 0.89052 0.90753 0.91863 0.92620 0.93743 0.94738 0.98483 1.01207 1.02022 1.03823 1.04115 1.05306 1.06771 1.07787 1.09152 1.10294 1.11376 1.13502 1.14324 1.16709 1.17379 1.20898 1.21560 1.24391 1.25774 1.27167 1.28792 1.29052 1.33854 1.35525 1.36221 1.37990 1.39070 1.44260 1.44993 1.45133 1.46311 1.47208 1.47735 1.49566 1.50279 1.51040 1.52594 1.53134 1.53425 1.54628 1.55313 1.56113 1.56889 1.57293 1.58406 1.59962 1.60221 1.63036 1.63637 1.64936 1.65563 1.67397 1.68534 1.69876 1.71643 1.72817 1.73315 1.74733 1.75803 1.76924 1.78117 1.79022 1.79286 1.81184 1.83186 1.84993 1.86040 1.86302 1.88934 1.90205 1.92237 1.93032 1.94492 1.95822 1.96211 1.97592 1.98783 2.01320 2.02352 2.03386 2.04323 2.05088 2.06633 2.07586 2.11626 2.12943 2.12982 2.16249 2.18215 2.20762 2.24115 2.25689 2.29722 2.30631 2.32937 2.34532 2.37115 2.38675 2.39925 2.40419 2.42247 2.43471 2.44927 2.47009 2.49425 2.50934 2.52356 2.53203 2.54095 2.55312 2.56075 2.57357 2.59320 2.61615 2.62781 2.65146 2.66740 2.68889 2.69373 2.70347 2.71581 2.72500 2.72825 2.74211 2.74581 2.76784 2.77678 2.79042 2.79362 2.79805 2.82335 2.83554 2.84005 2.87609 2.88545 2.89971 2.90738 2.92140 2.92478 2.93691 2.96875 2.97664 3.02954 3.04194 3.07638 3.10205 3.13770 3.15296 3.18793 3.21139 3.23136 3.29408 3.34529 3.36748 3.40732 3.41885 3.42248 3.46203 3.54510 3.57529 3.61057 3.63879 3.68823 3.74376 3.77762 3.78601 3.81175 3.81462 3.84257 3.84506 3.86736 3.95037 4.02366 4.03990 4.09662 4.12303 4.17928 4.22350 4.28461 4.42890 4.80413 4.84941 4.90922 5.10397 5.18838 5.23342 5.45963 5.75945 5.91322 23.59010 23.84755 23.86632 23.91778 23.94671 23.97078 23.98085 23.99010 24.08354 24.09965 24.19759 35.59865 49.95793 50.04093 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 -0.041157 -0.247641 -0.308852 0.206093 1.745697 -0.525599 -0.570979 -1.220275 -0.982394 0.560860 -0.150823 -0.311645 -0.141922 -0.234612 0.158020 0.154560 0.127331 0.140844 0.149475 0.134920 0.138832 0.122094 0.118777 0.122606 0.126162 0.265531 0.150621 0.139175 0.174301 -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 -0.041157 -0.247641 -0.043321 0.364113 1.745697 -0.102864 -0.147753 -1.220275 -0.860301 0.679637 -0.028217 -0.185483 -0.141922 0.229485 0.00000 5.77719704e-01 3.14182585e-01 -7.67504788e-01 1.69368641e+02 9.71234024e+00 1.51607856e+02 -1.04231511e+01 2.67025961e+00 1.09198699e+02 -4.5815 -0.0005 -0.0002 0.0001 2.0324 3.6137 37.9954 38.2333 52.4168 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 37.9947 38.2322 52.4163 55.8807 84.0843 119.0078 124.4786 204.9990 230.8178 254.8213 285.3080 300.4206 308.6944 346.9075 382.5956 413.5645 462.6955 487.3167 522.6024 550.0312 584.4838 631.5558 699.5215 734.3152 762.2226 767.8921 787.7733 845.7606 878.5637 904.4207 939.1272 944.2197 963.0404 975.0397 991.9967 1056.0422 1091.9615 1099.6459 1114.7863 1139.4734 1148.8543 1172.5095 1185.4750 1192.8734 1205.2914 1231.6467 1255.9123 1305.8817 1321.1833 1331.5975 1392.9250 1402.4508 1422.7591 1456.0755 1480.0412 1490.6300 1492.2898 1493.7033 1505.6441 1509.6436 1515.7826 1520.4463 1558.8297 1619.6042 1647.9251 1801.7842 3017.1554 3017.4062 3022.7012 3038.8296 3077.6604 3086.1666 3086.9497 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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:.8102,.3651,.8923;1.5992,.6949,-1.2314;2.9977,.182,.5094;-.7204,-1.7651,-.2561;-1.2965,-.3727,-.0486;-1.48,-2.6014,-1.293;-.6328,-2.5116,1.0902;-.505,.6448,.4963;-2.6229,-.0423,-.3457;-.9878,1.9234,.7334;-3.1299,1.2355,-.1121;-2.3127,2.2243,.4284;1.7961,.4379,-.0673;4.218,.0787,-.2728;.2978,-1.6362,-.6353;-1.5756,-2.0705,-2.2434;-2.483,-2.8662,-.9448;-.9446,-3.5363,-1.4785;-.0506,-1.9429,1.8178;-.1603,-3.4898,.9579;-1.6334,-2.6707,1.5037;-3.2751,-.7933,-.7734;-.3197,2.6659,1.1527;-4.1628,1.4562,-.3564;-2.6979,3.221,.6091;2.9953,-.0894,1.4797;4.4292,-.9544,-.5691;5.0595,.463,.3064;4.1045,.6796,-1.1741; 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 CONF10 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 52 906.9283036739 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 -0.0261747981 0.000000 2.289400 0.000000 2.228258 2.291143 0.000000 2.863405 3.519026 4.266294 0.000000 2.422325 3.305155 4.365651 1.521063 0.000000 4.338235 4.511170 5.571824 1.533487 2.559164 0.000000 3.224411 4.544581 4.557732 1.541835 2.512396 2.530849 0.000000 1.401689 2.723074 3.533124 2.533743 1.399504 3.832718 3.214319 0.000000 3.672140 4.376566 5.689669 2.568132 1.398842 2.958458 3.481302 2.380452 0.000000 2.384552 3.473090 4.355038 3.828198 2.445136 4.982164 4.463424 1.387109 2.775248 0.000000 4.158167 4.889684 6.248415 3.850905 2.439570 4.340291 4.660650 2.758443 1.394405 2.403458 0.000000 3.663884 4.516273 5.690097 4.349578 2.829219 5.190738 5.068416 2.401493 2.415167 1.392457 1.392015 0.000000 1.377683 1.208343 1.357133 3.349903 3.197141 4.633857 3.992358 2.378115 4.453747 3.255408 4.990311 4.507636 0.000000 3.612833 2.856033 1.453183 5.271419 5.537496 6.378923 5.665449 4.818578 6.842377 5.613882 7.440104 6.909780 2.457014 0.000000 2.569339 2.735575 3.450500 1.094140 2.117194 2.127058 2.146954 2.669840 3.339874 4.024538 4.502126 4.780128 2.621064 4.294273 0.000000 4.632131 4.330251 5.793680 2.184990 2.788864 1.092811 3.492285 4.003110 2.968453 5.015780 4.229364 5.111459 4.732483 6.486024 2.506799 0.000000 4.965971 5.424716 6.437651 2.189363 2.903180 1.094215 2.773057 4.279724 2.890122 5.290732 4.235061 5.275215 5.477013 7.350285 3.056282 1.772773 0.000000 4.890899 4.943180 5.772269 2.163782 3.489563 1.093223 2.783050 4.644850 4.038313 5.890886 5.423322 6.220331 5.029679 6.416725 2.421702 1.769678 1.760804 0.000000 2.631460 4.356364 3.939430 2.186616 2.738841 3.486255 1.091732 2.940939 3.861296 4.123368 4.827920 4.940968 3.554199 5.165122 2.496670 4.339994 3.794849 3.768843 0.000000 3.975695 5.039861 4.863684 2.182195 3.467005 2.756321 1.094345 4.174504 4.432684 5.480612 5.682571 6.128943 4.506119 5.780782 2.486678 3.776993 3.066572 2.559963 1.773236 0.000000 3.944802 5.409089 5.529335 2.179552 2.793574 2.801743 1.094336 3.644312 3.362708 4.702760 4.484317 5.057605 4.888085 6.704787 3.061848 3.795292 2.599033 3.180761 1.770227 1.771684 0.000000 4.561383 5.116989 6.476482 2.781825 2.148787 2.600333 3.661632 3.369548 1.082731 3.857811 2.138772 3.387701 5.266119 7.560298 3.673578 2.584653 2.225741 3.667795 4.293462 4.468880 3.377190 0.000000 2.576464 3.640206 4.193854 4.666791 3.410344 5.922185 5.187365 2.133125 3.858062 1.083314 3.397513 2.166035 3.305867 5.414461 4.699671 5.961936 6.299498 6.766203 4.664339 6.160838 5.507198 4.940732 0.000000 5.242150 5.877560 7.324296 4.715525 3.413948 4.953599 5.504232 3.842512 2.148669 3.389212 1.084123 2.151504 6.052178 8.493662 5.434810 4.763544 4.674476 6.044866 5.761162 6.496902 5.185472 2.453924 4.302400 0.000000 4.532425 5.313537 6.456371 5.433213 3.912937 6.245116 6.112190 3.385021 3.400965 2.150294 2.156166 1.083725 5.329058 7.647319 5.840833 6.115254 6.286089 7.286524 5.927481 7.183015 6.053615 4.284756 2.501898 2.488570 0.000000 2.307841 3.148675 1.007494 4.430224 4.564528 5.833131 4.379662 3.709154 5.907433 4.524675 6.465769 5.884937 2.027075 2.143462 3.760635 6.219234 6.602975 6.012855 3.581490 4.668187 5.299849 6.699968 4.322898 7.549674 6.642924 0.000000 4.119958 3.341842 2.122252 5.222465 5.778694 6.176999 5.549951 5.295180 7.114379 6.270735 7.883154 7.520119 3.020552 1.095286 4.187881 6.333023 7.181521 6.030856 5.171410 5.461049 6.633081 7.708748 6.214766 8.926293 8.343725 2.646115 0.000000 4.290655 3.793774 2.090808 6.220019 6.420563 7.396877 6.470312 5.570737 7.726613 6.235800 8.236390 7.580667 3.284852 1.091483 5.288498 7.546225 8.338949 7.431684 5.846897 6.579881 7.486600 8.497704 5.874097 9.299309 8.238679 2.437806 1.781234 0.000000 3.901396 2.505967 2.075284 5.486258 5.616463 6.478066 6.144294 4.902898 6.816531 5.578216 7.332942 6.792155 2.571375 1.089221 4.488279 6.400797 7.484623 6.584823 5.752729 6.333800 7.163707 7.535812 5.378863 8.343805 7.477307 2.977267 1.772443 1.775100 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:.8825,-.532,-.7923;1.6605,-.5408,1.3608;3.0641,-.2612,-.4283;-.6882,1.7165,.0299;-1.2419,.2999,.0217;-1.4679,2.681,.9319;-.6017,2.2633,-1.4092;-.4313,-.7727,-.3671;-2.5654,-.0054,.3562;-.8932,-2.0795,-.4206;-3.0515,-1.3113,.3062;-2.2157,-2.3545,-.0823;1.8622,-.4506,.1729;4.2769,-.0273,.3373;.3289,1.6597,.429;-1.5627,2.2907,1.9482;-2.4721,2.8771,.544;-.9479,3.6412,.9839;-.0057,1.6052,-2.0445;-.1448,3.2576,-1.4164;-1.6015,2.3455,-1.8465;-3.2319,.7888,.6682;-.211,-2.864,-.7252;-4.0828,-1.5109,.5742;-2.5846,-3.3728,-.1199;3.0649,-.1321,-1.4275;4.4705,1.0408,.4831;5.1284,-.4774,-.1763;4.1656,-.4943,1.315; 0.9714897 0.5104839 0.3886979 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 -633.635115422972 -633.635115422992 -0.000000000020 -633.635115423 2 6.309260043456e+02 -3.290416591471e+03 1.118953342826e+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. PT221.900S 2024-09-17T03:16:00.000 -19.17043 -19.10084 -14.34994 -10.32490 -10.23407 -10.21264 -10.18511 -10.18226 -10.17746 -10.17686 -10.17565 -10.17504 -10.15982 -10.15921 -1.11657 -1.02847 -0.94104 -0.86430 -0.80697 -0.76166 -0.73997 -0.71631 -0.68727 -0.63754 -0.62939 -0.59347 -0.57581 -0.55897 -0.50076 -0.49790 -0.49268 -0.46622 -0.46170 -0.45126 -0.44085 -0.43946 -0.42634 -0.41927 -0.40724 -0.40365 -0.39074 -0.38097 -0.36530 -0.36247 -0.34514 -0.34294 -0.33178 -0.31139 -0.29179 -0.27145 -0.25545 -0.24688 -0.01550 -0.01465 -0.00469 0.00756 0.01478 0.01908 0.02847 0.03424 0.03488 0.03603 0.04361 0.05198 0.05543 0.05847 0.06335 0.06825 0.07616 0.08052 0.08549 0.09036 0.09419 0.10030 0.10535 0.11121 0.11607 0.11976 0.12346 0.12967 0.13479 0.13571 0.13982 0.14801 0.15538 0.15713 0.16127 0.16975 0.17429 0.17658 0.17902 0.18495 0.18894 0.19549 0.19980 0.20205 0.20311 0.20549 0.21107 0.21255 0.21426 0.22156 0.22396 0.22574 0.23157 0.23680 0.23905 0.24073 0.24511 0.25486 0.25994 0.26105 0.26543 0.26909 0.27369 0.28205 0.28388 0.28933 0.29094 0.29384 0.30375 0.31160 0.31837 0.33190 0.33925 0.34142 0.34361 0.35547 0.35685 0.36603 0.36834 0.37921 0.39343 0.40522 0.41174 0.42007 0.42930 0.43468 0.45128 0.46727 0.47436 0.47900 0.49052 0.50143 0.51422 0.51760 0.52545 0.53745 0.54466 0.54786 0.55592 0.57000 0.58317 0.58584 0.59160 0.59654 0.60590 0.61832 0.62834 0.63139 0.63967 0.65187 0.65934 0.66471 0.67028 0.67489 0.68142 0.68735 0.69472 0.70706 0.70979 0.71772 0.71969 0.72565 0.73284 0.73451 0.74681 0.76297 0.76955 0.77805 0.78921 0.80138 0.82035 0.83772 0.84489 0.85255 0.86394 0.86714 0.88090 0.89052 0.90753 0.91863 0.92620 0.93743 0.94738 0.98483 1.01207 1.02022 1.03823 1.04115 1.05306 1.06771 1.07787 1.09152 1.10294 1.11376 1.13502 1.14324 1.16709 1.17379 1.20898 1.21560 1.24391 1.25774 1.27167 1.28792 1.29052 1.33854 1.35525 1.36221 1.37990 1.39070 1.44260 1.44993 1.45133 1.46311 1.47208 1.47735 1.49566 1.50279 1.51040 1.52594 1.53134 1.53425 1.54628 1.55313 1.56113 1.56889 1.57293 1.58406 1.59962 1.60221 1.63036 1.63637 1.64936 1.65563 1.67397 1.68534 1.69876 1.71643 1.72817 1.73315 1.74733 1.75803 1.76924 1.78117 1.79022 1.79286 1.81184 1.83186 1.84993 1.86040 1.86302 1.88934 1.90205 1.92237 1.93032 1.94492 1.95822 1.96211 1.97592 1.98783 2.01320 2.02352 2.03386 2.04323 2.05088 2.06633 2.07586 2.11626 2.12943 2.12982 2.16249 2.18215 2.20762 2.24115 2.25689 2.29722 2.30631 2.32937 2.34532 2.37115 2.38675 2.39925 2.40419 2.42247 2.43471 2.44927 2.47009 2.49425 2.50934 2.52356 2.53203 2.54095 2.55312 2.56075 2.57357 2.59320 2.61615 2.62781 2.65146 2.66740 2.68889 2.69373 2.70347 2.71581 2.72500 2.72825 2.74211 2.74581 2.76784 2.77678 2.79042 2.79362 2.79805 2.82335 2.83554 2.84005 2.87609 2.88545 2.89971 2.90738 2.92140 2.92478 2.93691 2.96875 2.97664 3.02954 3.04194 3.07638 3.10205 3.13770 3.15296 3.18793 3.21139 3.23136 3.29408 3.34529 3.36748 3.40732 3.41885 3.42248 3.46203 3.54510 3.57529 3.61057 3.63879 3.68823 3.74376 3.77762 3.78601 3.81175 3.81462 3.84257 3.84506 3.86736 3.95037 4.02366 4.03990 4.09662 4.12303 4.17928 4.22350 4.28461 4.42890 4.80413 4.84941 4.90922 5.10397 5.18838 5.23342 5.45963 5.75945 5.91322 23.59010 23.84755 23.86632 23.91778 23.94671 23.97078 23.98085 23.99010 24.08354 24.09965 24.19759 35.59865 49.95793 50.04093 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 -0.041157 -0.247641 -0.308852 0.206093 1.745697 -0.525599 -0.570979 -1.220275 -0.982394 0.560860 -0.150823 -0.311645 -0.141922 -0.234612 0.158020 0.154560 0.127331 0.140844 0.149475 0.134920 0.138832 0.122094 0.118777 0.122606 0.126162 0.265531 0.150621 0.139175 0.174301 -0.00000 1.4684 0.7986 -1.9508 2.5690 -68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515 11.2195 -0.6297 -10.5899 1.8280 -6.1642 2.0515 66.9865 -15.4614 -7.1366 0.5940 -3.3173 -2.1851 13.0650 4.3093 -1.4849 2.1055 -2185.8907 -1257.0364 -397.7835 6.4235 -46.2975 27.9220 12.2961 -19.3659 4.8444 -622.2254 -483.8366 -299.8290 -4.1169 1.4044 -8.1129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isoprocarb CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6351154 RMSD=3.359e-09 Dipole=0.5785964,-0.4125898,0.7187004 Quadrupole=8.3341127,-1.1127702,-7.2213425,-1.8819914,4.4183451,2.5661295 PG=C01 [X(C11H15N1O2)] 0 0.8101912136 0.3651136432 0.8922543745 0 1.5992001724 0.6949062425 -1.2314345649 0 2.9976644006 0.1819984345 0.5094159211 0 -0.7204343539 -1.7650664902 -0.2560514303 0 -1.2965055144 -0.3726862058 -0.0485624414 0 -1.4799895922 -2.601372984 -1.292993949 0 -0.6327899855 -2.5115981902 1.090152663 0 -0.5049937064 0.6447962752 0.4962780207 0 -2.6229111828 -0.0423197419 -0.3456549602 0 -0.9877863007 1.923364209 0.7334431833 0 -3.1298530909 1.2355099044 -0.1121435909 0 -2.3126611291 2.2243203231 0.428372587 0 1.7961061801 0.4379389967 -0.0672658227 0 4.2180082112 0.0786708995 -0.2727775037 0 0.2977508486 -1.6362411158 -0.6353204078 0 -1.5756311026 -2.0704973503 -2.2433941839 0 -2.4829525493 -2.8661911273 -0.9447935451 0 -0.9446031652 -3.5362914124 -1.4785329852 0 -0.0506095932 -1.9428949542 1.8178345818 0 -0.1602597075 -3.4897627973 0.9578683829 0 -1.633406365 -2.6707470038 1.5036849691 0 -3.2751336375 -0.7932698723 -0.7734241908 0 -0.3196652123 2.6659301927 1.1527039741 0 -4.1627933692 1.4561552304 -0.35642158 0 -2.6978729492 3.2210183911 0.6091071995 0 2.9952527966 -0.0894037032 1.4796632331 0 4.4292213382 -0.9543976517 -0.5691029278 0 5.0595376687 0.4629782785 0.3064203419 0 4.1044644935 0.6796442111 -1.1740767435 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:.8102,.3651,.8923;1.5992,.6949,-1.2314;2.9977,.182,.5094;-.7204,-1.7651,-.2561;-1.2965,-.3727,-.0486;-1.48,-2.6014,-1.293;-.6328,-2.5116,1.0902;-.505,.6448,.4963;-2.6229,-.0423,-.3457;-.9878,1.9234,.7334;-3.1299,1.2355,-.1121;-2.3127,2.2243,.4284;1.7961,.4379,-.0673;4.218,.0787,-.2728;.2978,-1.6362,-.6353;-1.5756,-2.0705,-2.2434;-2.483,-2.8662,-.9448;-.9446,-3.5363,-1.4785;-.0506,-1.9429,1.8178;-.1603,-3.4898,.9579;-1.6334,-2.6707,1.5037;-3.2751,-.7933,-.7734;-.3197,2.6659,1.1527;-4.1628,1.4562,-.3564;-2.6979,3.221,.6091;2.9953,-.0894,1.4797;4.4292,-.9544,-.5691;5.0595,.463,.3064;4.1045,.6796,-1.1741; 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 CONF10 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 52 906.9283036739 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 -0.0261747981 0.000000 2.289400 0.000000 2.228258 2.291143 0.000000 2.863405 3.519026 4.266294 0.000000 2.422325 3.305155 4.365651 1.521063 0.000000 4.338235 4.511170 5.571824 1.533487 2.559164 0.000000 3.224411 4.544581 4.557732 1.541835 2.512396 2.530849 0.000000 1.401689 2.723074 3.533124 2.533743 1.399504 3.832718 3.214319 0.000000 3.672140 4.376566 5.689669 2.568132 1.398842 2.958458 3.481302 2.380452 0.000000 2.384552 3.473090 4.355038 3.828198 2.445136 4.982164 4.463424 1.387109 2.775248 0.000000 4.158167 4.889684 6.248415 3.850905 2.439570 4.340291 4.660650 2.758443 1.394405 2.403458 0.000000 3.663884 4.516273 5.690097 4.349578 2.829219 5.190738 5.068416 2.401493 2.415167 1.392457 1.392015 0.000000 1.377683 1.208343 1.357133 3.349903 3.197141 4.633857 3.992358 2.378115 4.453747 3.255408 4.990311 4.507636 0.000000 3.612833 2.856033 1.453183 5.271419 5.537496 6.378923 5.665449 4.818578 6.842377 5.613882 7.440104 6.909780 2.457014 0.000000 2.569339 2.735575 3.450500 1.094140 2.117194 2.127058 2.146954 2.669840 3.339874 4.024538 4.502126 4.780128 2.621064 4.294273 0.000000 4.632131 4.330251 5.793680 2.184990 2.788864 1.092811 3.492285 4.003110 2.968453 5.015780 4.229364 5.111459 4.732483 6.486024 2.506799 0.000000 4.965971 5.424716 6.437651 2.189363 2.903180 1.094215 2.773057 4.279724 2.890122 5.290732 4.235061 5.275215 5.477013 7.350285 3.056282 1.772773 0.000000 4.890899 4.943180 5.772269 2.163782 3.489563 1.093223 2.783050 4.644850 4.038313 5.890886 5.423322 6.220331 5.029679 6.416725 2.421702 1.769678 1.760804 0.000000 2.631460 4.356364 3.939430 2.186616 2.738841 3.486255 1.091732 2.940939 3.861296 4.123368 4.827920 4.940968 3.554199 5.165122 2.496670 4.339994 3.794849 3.768843 0.000000 3.975695 5.039861 4.863684 2.182195 3.467005 2.756321 1.094345 4.174504 4.432684 5.480612 5.682571 6.128943 4.506119 5.780782 2.486678 3.776993 3.066572 2.559963 1.773236 0.000000 3.944802 5.409089 5.529335 2.179552 2.793574 2.801743 1.094336 3.644312 3.362708 4.702760 4.484317 5.057605 4.888085 6.704787 3.061848 3.795292 2.599033 3.180761 1.770227 1.771684 0.000000 4.561383 5.116989 6.476482 2.781825 2.148787 2.600333 3.661632 3.369548 1.082731 3.857811 2.138772 3.387701 5.266119 7.560298 3.673578 2.584653 2.225741 3.667795 4.293462 4.468880 3.377190 0.000000 2.576464 3.640206 4.193854 4.666791 3.410344 5.922185 5.187365 2.133125 3.858062 1.083314 3.397513 2.166035 3.305867 5.414461 4.699671 5.961936 6.299498 6.766203 4.664339 6.160838 5.507198 4.940732 0.000000 5.242150 5.877560 7.324296 4.715525 3.413948 4.953599 5.504232 3.842512 2.148669 3.389212 1.084123 2.151504 6.052178 8.493662 5.434810 4.763544 4.674476 6.044866 5.761162 6.496902 5.185472 2.453924 4.302400 0.000000 4.532425 5.313537 6.456371 5.433213 3.912937 6.245116 6.112190 3.385021 3.400965 2.150294 2.156166 1.083725 5.329058 7.647319 5.840833 6.115254 6.286089 7.286524 5.927481 7.183015 6.053615 4.284756 2.501898 2.488570 0.000000 2.307841 3.148675 1.007494 4.430224 4.564528 5.833131 4.379662 3.709154 5.907433 4.524675 6.465769 5.884937 2.027075 2.143462 3.760635 6.219234 6.602975 6.012855 3.581490 4.668187 5.299849 6.699968 4.322898 7.549674 6.642924 0.000000 4.119958 3.341842 2.122252 5.222465 5.778694 6.176999 5.549951 5.295180 7.114379 6.270735 7.883154 7.520119 3.020552 1.095286 4.187881 6.333023 7.181521 6.030856 5.171410 5.461049 6.633081 7.708748 6.214766 8.926293 8.343725 2.646115 0.000000 4.290655 3.793774 2.090808 6.220019 6.420563 7.396877 6.470312 5.570737 7.726613 6.235800 8.236390 7.580667 3.284852 1.091483 5.288498 7.546225 8.338949 7.431684 5.846897 6.579881 7.486600 8.497704 5.874097 9.299309 8.238679 2.437806 1.781234 0.000000 3.901396 2.505967 2.075284 5.486258 5.616463 6.478066 6.144294 4.902898 6.816531 5.578216 7.332942 6.792155 2.571375 1.089221 4.488279 6.400797 7.484623 6.584823 5.752729 6.333800 7.163707 7.535812 5.378863 8.343805 7.477307 2.977267 1.772443 1.775100 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:.8825,-.532,-.7923;1.6605,-.5408,1.3608;3.0641,-.2612,-.4283;-.6882,1.7165,.0299;-1.2419,.2999,.0217;-1.4679,2.681,.9319;-.6017,2.2633,-1.4092;-.4313,-.7727,-.3671;-2.5654,-.0054,.3562;-.8932,-2.0795,-.4206;-3.0515,-1.3113,.3062;-2.2157,-2.3545,-.0823;1.8622,-.4506,.1729;4.2769,-.0273,.3373;.3289,1.6597,.429;-1.5627,2.2907,1.9482;-2.4721,2.8771,.544;-.9479,3.6412,.9839;-.0057,1.6052,-2.0445;-.1448,3.2576,-1.4164;-1.6015,2.3455,-1.8465;-3.2319,.7888,.6682;-.211,-2.864,-.7252;-4.0828,-1.5109,.5742;-2.5846,-3.3728,-.1199;3.0649,-.1321,-1.4275;4.4705,1.0408,.4831;5.1284,-.4774,-.1763;4.1656,-.4943,1.315; 0.9714897 0.5104839 0.3886979 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 -633.635115422970 -633.635115423022 -0.000000000051 -633.635115423 2 6.309260043456e+02 -3.290416591471e+03 1.118953342827e+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 5.2615 235.64 0.0035 0.000 51 53 0.23335 51 54 0.35121 51 55 -0.16375 52 53 0.45716 52 54 -0.28850 -633.441757625 2 Singlet-A 5.8048 213.59 0.0252 0.000 51 53 -0.27247 51 54 0.17535 52 53 0.33027 52 54 0.51109 52 55 0.12503 3 Singlet-A 6.0067 206.41 0.0024 0.000 51 53 0.25070 51 54 -0.15295 52 55 0.61165 52 56 0.16107 4 Singlet-A 6.1426 201.84 0.0102 0.000 50 53 0.23541 50 54 0.45488 50 55 0.34595 51 54 -0.13530 51 55 -0.22841 52 56 0.11961 5 Singlet-A 6.2041 199.84 0.0078 0.000 50 53 -0.10221 50 54 -0.19559 50 55 -0.12209 51 53 -0.13540 51 54 -0.10737 51 55 -0.26736 52 55 -0.11767 52 56 0.51107 52 57 0.19072 6 Singlet-A 6.2091 199.68 0.0205 0.000 50 54 0.13079 51 54 0.26700 51 55 0.42657 51 56 0.17006 52 56 0.34815 52 57 0.17884 7 Singlet-A 6.3229 196.09 0.0016 0.000 50 53 0.58018 50 54 -0.37653 8 Singlet-A 6.4143 193.29 0.0229 0.000 50 54 -0.11513 50 55 0.13153 51 54 -0.12802 51 56 0.59211 51 57 0.23661 9 Singlet-A 6.4353 192.66 0.0094 0.000 50 53 -0.27164 50 54 -0.26228 50 55 0.54900 51 56 -0.14900 10 Singlet-A 6.4708 191.61 0.0303 0.000 51 55 -0.10556 52 56 -0.24929 52 57 0.60419 52 58 -0.11383 52 59 -0.10321 PT7799.900S 2024-09-17T03:32:18.000 -19.17043 -19.10084 -14.34994 -10.32490 -10.23407 -10.21264 -10.18511 -10.18226 -10.17746 -10.17686 -10.17565 -10.17504 -10.15982 -10.15921 -1.11657 -1.02847 -0.94104 -0.86430 -0.80697 -0.76166 -0.73997 -0.71631 -0.68727 -0.63754 -0.62939 -0.59347 -0.57581 -0.55897 -0.50076 -0.49790 -0.49268 -0.46622 -0.46170 -0.45126 -0.44085 -0.43946 -0.42634 -0.41927 -0.40724 -0.40365 -0.39074 -0.38097 -0.36530 -0.36247 -0.34514 -0.34294 -0.33178 -0.31139 -0.29179 -0.27145 -0.25545 -0.24688 -0.01550 -0.01465 -0.00469 0.00756 0.01478 0.01908 0.02847 0.03424 0.03488 0.03603 0.04361 0.05198 0.05543 0.05847 0.06335 0.06825 0.07616 0.08052 0.08549 0.09036 0.09419 0.10030 0.10535 0.11121 0.11607 0.11976 0.12346 0.12967 0.13479 0.13571 0.13982 0.14801 0.15538 0.15713 0.16127 0.16975 0.17429 0.17658 0.17902 0.18495 0.18894 0.19549 0.19980 0.20205 0.20311 0.20549 0.21107 0.21255 0.21426 0.22156 0.22396 0.22574 0.23157 0.23680 0.23905 0.24073 0.24511 0.25486 0.25994 0.26105 0.26543 0.26909 0.27369 0.28205 0.28388 0.28933 0.29094 0.29384 0.30375 0.31160 0.31837 0.33190 0.33925 0.34142 0.34361 0.35547 0.35685 0.36603 0.36834 0.37921 0.39343 0.40522 0.41174 0.42007 0.42930 0.43468 0.45128 0.46727 0.47436 0.47900 0.49052 0.50143 0.51422 0.51760 0.52545 0.53745 0.54466 0.54786 0.55592 0.57000 0.58317 0.58584 0.59160 0.59654 0.60590 0.61832 0.62834 0.63139 0.63967 0.65187 0.65934 0.66471 0.67028 0.67489 0.68142 0.68735 0.69472 0.70706 0.70979 0.71772 0.71969 0.72565 0.73284 0.73451 0.74681 0.76297 0.76955 0.77805 0.78921 0.80138 0.82035 0.83772 0.84489 0.85255 0.86394 0.86714 0.88090 0.89052 0.90753 0.91863 0.92620 0.93743 0.94738 0.98483 1.01207 1.02022 1.03823 1.04115 1.05306 1.06771 1.07787 1.09152 1.10294 1.11376 1.13502 1.14324 1.16709 1.17379 1.20898 1.21560 1.24391 1.25774 1.27167 1.28792 1.29052 1.33854 1.35525 1.36221 1.37990 1.39070 1.44260 1.44993 1.45133 1.46311 1.47208 1.47735 1.49566 1.50279 1.51040 1.52594 1.53134 1.53425 1.54628 1.55313 1.56113 1.56889 1.57293 1.58406 1.59962 1.60221 1.63036 1.63637 1.64936 1.65563 1.67397 1.68534 1.69876 1.71643 1.72817 1.73315 1.74733 1.75803 1.76924 1.78117 1.79022 1.79286 1.81184 1.83186 1.84993 1.86040 1.86302 1.88934 1.90205 1.92237 1.93032 1.94492 1.95822 1.96211 1.97592 1.98783 2.01320 2.02352 2.03386 2.04323 2.05088 2.06633 2.07586 2.11626 2.12943 2.12982 2.16249 2.18215 2.20762 2.24115 2.25689 2.29722 2.30631 2.32937 2.34532 2.37115 2.38675 2.39925 2.40419 2.42247 2.43471 2.44927 2.47009 2.49425 2.50934 2.52356 2.53203 2.54095 2.55312 2.56075 2.57357 2.59320 2.61615 2.62781 2.65146 2.66740 2.68889 2.69373 2.70347 2.71581 2.72500 2.72825 2.74211 2.74581 2.76784 2.77678 2.79042 2.79362 2.79805 2.82335 2.83554 2.84005 2.87609 2.88545 2.89971 2.90738 2.92140 2.92478 2.93691 2.96875 2.97664 3.02954 3.04194 3.07638 3.10205 3.13770 3.15296 3.18793 3.21139 3.23136 3.29408 3.34529 3.36748 3.40732 3.41885 3.42248 3.46203 3.54510 3.57529 3.61057 3.63879 3.68823 3.74376 3.77762 3.78601 3.81175 3.81462 3.84257 3.84506 3.86736 3.95037 4.02366 4.03990 4.09662 4.12303 4.17928 4.22350 4.28461 4.42890 4.80413 4.84941 4.90922 5.10397 5.18838 5.23342 5.45963 5.75945 5.91322 23.59010 23.84755 23.86632 23.91778 23.94671 23.97078 23.98085 23.99010 24.08354 24.09965 24.19759 35.59865 49.95793 50.04093 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 -0.041157 -0.247641 -0.308852 0.206093 1.745697 -0.525599 -0.570979 -1.220275 -0.982394 0.560860 -0.150823 -0.311645 -0.141922 -0.234612 0.158020 0.154560 0.127331 0.140844 0.149475 0.134920 0.138832 0.122094 0.118777 0.122606 0.126162 0.265531 0.150621 0.139175 0.174301 -0.00000 1.4684 0.7986 -1.9508 2.5690 -68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515 11.2195 -0.6297 -10.5899 1.8280 -6.1642 2.0515 66.9865 -15.4614 -7.1366 0.5940 -3.3173 -2.1851 13.0650 4.3093 -1.4849 2.1055 -2185.8907 -1257.0364 -397.7835 6.4235 -46.2975 27.9220 12.2961 -19.3659 4.8444 -622.2254 -483.8366 -299.8290 -4.1169 1.4044 -8.1129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isoprocarb CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6351154 RMSD=3.333e-09 PG=C01 [X(C11H15N1O2)] 0 0.8101912136 0.3651136432 0.8922543745 0 1.5992001724 0.6949062425 -1.2314345649 0 2.9976644006 0.1819984345 0.5094159211 0 -0.7204343539 -1.7650664902 -0.2560514303 0 -1.2965055144 -0.3726862058 -0.0485624414 0 -1.4799895922 -2.601372984 -1.292993949 0 -0.6327899855 -2.5115981902 1.090152663 0 -0.5049937064 0.6447962752 0.4962780207 0 -2.6229111828 -0.0423197419 -0.3456549602 0 -0.9877863007 1.923364209 0.7334431833 0 -3.1298530909 1.2355099044 -0.1121435909 0 -2.3126611291 2.2243203231 0.428372587 0 1.7961061801 0.4379389967 -0.0672658227 0 4.2180082112 0.0786708995 -0.2727775037 0 0.2977508486 -1.6362411158 -0.6353204078 0 -1.5756311026 -2.0704973503 -2.2433941839 0 -2.4829525493 -2.8661911273 -0.9447935451 0 -0.9446031652 -3.5362914124 -1.4785329852 0 -0.0506095932 -1.9428949542 1.8178345818 0 -0.1602597075 -3.4897627973 0.9578683829 0 -1.633406365 -2.6707470038 1.5036849691 0 -3.2751336375 -0.7932698723 -0.7734241908 0 -0.3196652123 2.6659301927 1.1527039741 0 -4.1627933692 1.4561552304 -0.35642158 0 -2.6978729492 3.2210183911 0.6091071995 0 2.9952527966 -0.0894037032 1.4796632331 0 4.4292213382 -0.9543976517 -0.5691029278 0 5.0595376687 0.4629782785 0.3064203419 0 4.1044644935 0.6796442111 -1.1740767435 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:.8102,.3651,.8923;1.5992,.6949,-1.2314;2.9977,.182,.5094;-.7204,-1.7651,-.2561;-1.2965,-.3727,-.0486;-1.48,-2.6014,-1.293;-.6328,-2.5116,1.0902;-.505,.6448,.4963;-2.6229,-.0423,-.3457;-.9878,1.9234,.7334;-3.1299,1.2355,-.1121;-2.3127,2.2243,.4284;1.7961,.4379,-.0673;4.218,.0787,-.2728;.2978,-1.6362,-.6353;-1.5756,-2.0705,-2.2434;-2.483,-2.8662,-.9448;-.9446,-3.5363,-1.4785;-.0506,-1.9429,1.8178;-.1603,-3.4898,.9579;-1.6334,-2.6707,1.5037;-3.2751,-.7933,-.7734;-.3197,2.6659,1.1527;-4.1628,1.4562,-.3564;-2.6979,3.221,.6091;2.9953,-.0894,1.4797;4.4292,-.9544,-.5691;5.0595,.463,.3064;4.1045,.6796,-1.1741; 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 CONF10 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 52 906.9283036739 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 -0.0261747981 0.000000 2.289400 0.000000 2.228258 2.291143 0.000000 2.863405 3.519026 4.266294 0.000000 2.422325 3.305155 4.365651 1.521063 0.000000 4.338235 4.511170 5.571824 1.533487 2.559164 0.000000 3.224411 4.544581 4.557732 1.541835 2.512396 2.530849 0.000000 1.401689 2.723074 3.533124 2.533743 1.399504 3.832718 3.214319 0.000000 3.672140 4.376566 5.689669 2.568132 1.398842 2.958458 3.481302 2.380452 0.000000 2.384552 3.473090 4.355038 3.828198 2.445136 4.982164 4.463424 1.387109 2.775248 0.000000 4.158167 4.889684 6.248415 3.850905 2.439570 4.340291 4.660650 2.758443 1.394405 2.403458 0.000000 3.663884 4.516273 5.690097 4.349578 2.829219 5.190738 5.068416 2.401493 2.415167 1.392457 1.392015 0.000000 1.377683 1.208343 1.357133 3.349903 3.197141 4.633857 3.992358 2.378115 4.453747 3.255408 4.990311 4.507636 0.000000 3.612833 2.856033 1.453183 5.271419 5.537496 6.378923 5.665449 4.818578 6.842377 5.613882 7.440104 6.909780 2.457014 0.000000 2.569339 2.735575 3.450500 1.094140 2.117194 2.127058 2.146954 2.669840 3.339874 4.024538 4.502126 4.780128 2.621064 4.294273 0.000000 4.632131 4.330251 5.793680 2.184990 2.788864 1.092811 3.492285 4.003110 2.968453 5.015780 4.229364 5.111459 4.732483 6.486024 2.506799 0.000000 4.965971 5.424716 6.437651 2.189363 2.903180 1.094215 2.773057 4.279724 2.890122 5.290732 4.235061 5.275215 5.477013 7.350285 3.056282 1.772773 0.000000 4.890899 4.943180 5.772269 2.163782 3.489563 1.093223 2.783050 4.644850 4.038313 5.890886 5.423322 6.220331 5.029679 6.416725 2.421702 1.769678 1.760804 0.000000 2.631460 4.356364 3.939430 2.186616 2.738841 3.486255 1.091732 2.940939 3.861296 4.123368 4.827920 4.940968 3.554199 5.165122 2.496670 4.339994 3.794849 3.768843 0.000000 3.975695 5.039861 4.863684 2.182195 3.467005 2.756321 1.094345 4.174504 4.432684 5.480612 5.682571 6.128943 4.506119 5.780782 2.486678 3.776993 3.066572 2.559963 1.773236 0.000000 3.944802 5.409089 5.529335 2.179552 2.793574 2.801743 1.094336 3.644312 3.362708 4.702760 4.484317 5.057605 4.888085 6.704787 3.061848 3.795292 2.599033 3.180761 1.770227 1.771684 0.000000 4.561383 5.116989 6.476482 2.781825 2.148787 2.600333 3.661632 3.369548 1.082731 3.857811 2.138772 3.387701 5.266119 7.560298 3.673578 2.584653 2.225741 3.667795 4.293462 4.468880 3.377190 0.000000 2.576464 3.640206 4.193854 4.666791 3.410344 5.922185 5.187365 2.133125 3.858062 1.083314 3.397513 2.166035 3.305867 5.414461 4.699671 5.961936 6.299498 6.766203 4.664339 6.160838 5.507198 4.940732 0.000000 5.242150 5.877560 7.324296 4.715525 3.413948 4.953599 5.504232 3.842512 2.148669 3.389212 1.084123 2.151504 6.052178 8.493662 5.434810 4.763544 4.674476 6.044866 5.761162 6.496902 5.185472 2.453924 4.302400 0.000000 4.532425 5.313537 6.456371 5.433213 3.912937 6.245116 6.112190 3.385021 3.400965 2.150294 2.156166 1.083725 5.329058 7.647319 5.840833 6.115254 6.286089 7.286524 5.927481 7.183015 6.053615 4.284756 2.501898 2.488570 0.000000 2.307841 3.148675 1.007494 4.430224 4.564528 5.833131 4.379662 3.709154 5.907433 4.524675 6.465769 5.884937 2.027075 2.143462 3.760635 6.219234 6.602975 6.012855 3.581490 4.668187 5.299849 6.699968 4.322898 7.549674 6.642924 0.000000 4.119958 3.341842 2.122252 5.222465 5.778694 6.176999 5.549951 5.295180 7.114379 6.270735 7.883154 7.520119 3.020552 1.095286 4.187881 6.333023 7.181521 6.030856 5.171410 5.461049 6.633081 7.708748 6.214766 8.926293 8.343725 2.646115 0.000000 4.290655 3.793774 2.090808 6.220019 6.420563 7.396877 6.470312 5.570737 7.726613 6.235800 8.236390 7.580667 3.284852 1.091483 5.288498 7.546225 8.338949 7.431684 5.846897 6.579881 7.486600 8.497704 5.874097 9.299309 8.238679 2.437806 1.781234 0.000000 3.901396 2.505967 2.075284 5.486258 5.616463 6.478066 6.144294 4.902898 6.816531 5.578216 7.332942 6.792155 2.571375 1.089221 4.488279 6.400797 7.484623 6.584823 5.752729 6.333800 7.163707 7.535812 5.378863 8.343805 7.477307 2.977267 1.772443 1.775100 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:.8825,-.532,-.7923;1.6605,-.5408,1.3608;3.0641,-.2612,-.4283;-.6882,1.7165,.0299;-1.2419,.2999,.0217;-1.4679,2.681,.9319;-.6017,2.2633,-1.4092;-.4313,-.7727,-.3671;-2.5654,-.0054,.3562;-.8932,-2.0795,-.4206;-3.0515,-1.3113,.3062;-2.2157,-2.3545,-.0823;1.8622,-.4506,.1729;4.2769,-.0273,.3373;.3289,1.6597,.429;-1.5627,2.2907,1.9482;-2.4721,2.8771,.544;-.9479,3.6412,.9839;-.0057,1.6052,-2.0445;-.1448,3.2576,-1.4164;-1.6015,2.3455,-1.8465;-3.2319,.7888,.6682;-.211,-2.864,-.7252;-4.0828,-1.5109,.5742;-2.5846,-3.3728,-.1199;3.0649,-.1321,-1.4275;4.4705,1.0408,.4831;5.1284,-.4774,-.1763;4.1656,-.4943,1.315; 0.9714897 0.5104839 0.3886979 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= 2.03D-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 -633.639378797617 -633.678966776177 -0.039587978559 -633.678947829604 0.000018946572 -633.679138509122 -0.000190679518 -633.679154680561 -0.000016171439 -633.679159390736 -0.000004710175 -633.679159596489 -0.000000205753 -633.679159616827 -0.000000020338 -633.679159618474 -0.000000001647 -633.679159618929 -0.000000000456 -633.679159618949 -0.000000000020 -633.679159619 11 6.307442898274e+02 -3.290443181385e+03 1.119117603063e+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. PT6519S 2024-09-17T03:45:56.000 -19.17038 -19.09931 -14.34876 -10.32170 -10.23246 -10.21061 -10.18390 -10.18116 -10.17599 -10.17546 -10.17431 -10.17361 -10.15851 -10.15840 -1.11309 -1.02488 -0.93893 -0.86252 -0.80587 -0.75966 -0.73860 -0.71468 -0.68686 -0.63588 -0.62794 -0.59173 -0.57448 -0.55758 -0.49980 -0.49682 -0.49139 -0.46534 -0.46062 -0.45024 -0.44005 -0.43850 -0.42545 -0.41848 -0.40641 -0.40277 -0.39031 -0.38012 -0.36470 -0.36205 -0.34454 -0.34275 -0.33119 -0.31086 -0.29103 -0.27140 -0.25536 -0.24666 -0.01608 -0.01509 -0.00566 0.00668 0.01340 0.01822 0.02778 0.03335 0.03394 0.03667 0.04197 0.05056 0.05439 0.05716 0.06198 0.06773 0.07457 0.07939 0.08359 0.08855 0.09257 0.09814 0.10344 0.11138 0.11366 0.12036 0.12128 0.12802 0.13167 0.13326 0.13845 0.14529 0.15333 0.15501 0.16008 0.16768 0.17048 0.17332 0.17543 0.18053 0.18489 0.18957 0.19381 0.19662 0.19785 0.20070 0.20528 0.20595 0.20961 0.21667 0.21841 0.22368 0.22501 0.23016 0.23290 0.23546 0.24049 0.24760 0.25263 0.25403 0.25848 0.26427 0.26967 0.27121 0.27400 0.27826 0.28679 0.29167 0.30165 0.30456 0.31236 0.31806 0.32088 0.32366 0.32810 0.33692 0.34088 0.34290 0.35205 0.35644 0.36170 0.37023 0.37039 0.37643 0.38271 0.38609 0.38992 0.39949 0.40889 0.41303 0.42587 0.42790 0.43395 0.44001 0.44474 0.44875 0.45324 0.45885 0.45993 0.46856 0.47608 0.47724 0.48540 0.50052 0.50200 0.50655 0.51679 0.52720 0.52927 0.53246 0.55061 0.55270 0.55521 0.55979 0.56771 0.57309 0.57424 0.57746 0.58364 0.58392 0.58945 0.59982 0.60161 0.60770 0.60977 0.61938 0.62332 0.63027 0.63722 0.64402 0.64808 0.65419 0.66191 0.66355 0.66845 0.67149 0.67529 0.68600 0.69237 0.69829 0.70202 0.71187 0.71885 0.72337 0.72709 0.73746 0.74849 0.74920 0.75517 0.76228 0.76988 0.77820 0.78828 0.79078 0.79881 0.80918 0.81543 0.82046 0.83487 0.83874 0.84824 0.85252 0.85751 0.87250 0.88354 0.89054 0.89834 0.90111 0.91233 0.91579 0.92607 0.94591 0.95477 0.96805 0.97341 0.97744 0.99317 1.00113 1.00439 1.01395 1.02065 1.03077 1.04210 1.05091 1.05660 1.06983 1.07939 1.08591 1.09192 1.09725 1.10272 1.10692 1.11896 1.12416 1.13055 1.13408 1.14949 1.15733 1.16370 1.17424 1.17632 1.17793 1.18468 1.19186 1.19488 1.20417 1.20494 1.21272 1.21424 1.21910 1.22590 1.23311 1.24688 1.25190 1.25871 1.26381 1.26809 1.27319 1.28351 1.28992 1.29279 1.29853 1.31399 1.31700 1.32392 1.33499 1.33636 1.34658 1.36022 1.36325 1.36885 1.38379 1.38674 1.39383 1.40476 1.41249 1.41573 1.42656 1.43159 1.43510 1.43811 1.44722 1.45105 1.46067 1.46991 1.47965 1.48461 1.48774 1.49549 1.50199 1.51206 1.51716 1.52019 1.53131 1.55613 1.55782 1.56130 1.57293 1.57984 1.59971 1.61734 1.62016 1.62788 1.64690 1.66698 1.68108 1.69054 1.71405 1.72627 1.73809 1.75299 1.76339 1.77877 1.78366 1.81099 1.81674 1.85100 1.86846 1.87149 1.88703 1.90476 1.90974 1.93589 1.94059 1.94917 1.96660 1.97718 1.98218 1.99538 2.02472 2.03278 2.03438 2.05713 2.05980 2.06620 2.08149 2.09066 2.10350 2.11759 2.12229 2.13523 2.14705 2.15436 2.17557 2.19176 2.21125 2.22721 2.26709 2.28433 2.30977 2.31654 2.33307 2.35067 2.36145 2.38513 2.40179 2.43224 2.43315 2.45155 2.46003 2.47399 2.48951 2.52384 2.53785 2.56307 2.56916 2.60655 2.64018 2.65038 2.66282 2.68374 2.70458 2.72962 2.74297 2.75286 2.77669 2.78659 2.79484 2.79904 2.81500 2.81729 2.82607 2.84825 2.85636 2.86814 2.87187 2.88372 2.89312 2.90588 2.90660 2.91683 2.92692 2.92958 2.96709 2.96930 2.97295 2.98047 2.99878 3.01690 3.02753 3.03269 3.05684 3.07099 3.08222 3.08566 3.09405 3.10656 3.11633 3.14914 3.15583 3.17128 3.18458 3.19613 3.20253 3.20371 3.21571 3.22469 3.23515 3.25339 3.26903 3.27615 3.28196 3.28332 3.28817 3.30421 3.31149 3.32257 3.32741 3.33655 3.35537 3.36732 3.37833 3.38320 3.41579 3.43156 3.44031 3.44203 3.45302 3.46131 3.48341 3.48948 3.50471 3.51056 3.53993 3.54765 3.56617 3.57094 3.58407 3.61855 3.62510 3.64133 3.64497 3.67642 3.67810 3.69845 3.70601 3.71272 3.73899 3.74858 3.76386 3.77941 3.78644 3.81061 3.81637 3.82086 3.83458 3.84973 3.87499 3.89059 3.89552 3.90695 3.93203 3.94887 3.96041 3.99707 4.01292 4.03887 4.07277 4.07664 4.09694 4.12375 4.13422 4.16376 4.17312 4.18020 4.20062 4.21102 4.22605 4.23423 4.25988 4.26329 4.26814 4.28623 4.30659 4.31180 4.32349 4.33662 4.34104 4.35828 4.35949 4.37877 4.38193 4.38683 4.39063 4.39523 4.40809 4.41510 4.44669 4.45091 4.46405 4.48203 4.50854 4.51562 4.53345 4.55258 4.55324 4.56778 4.57249 4.59625 4.60857 4.62721 4.63804 4.66085 4.68658 4.69196 4.71358 4.73761 4.74498 4.75372 4.77103 4.79613 4.81899 4.82415 4.83893 4.86460 4.89995 4.94299 4.98969 4.99105 5.02971 5.11782 5.14337 5.19527 5.26637 5.27752 5.30594 5.34933 5.36224 5.42522 5.44630 5.47938 5.49262 5.54604 5.55762 5.61495 5.65438 5.68043 5.71562 5.73985 5.77203 5.78721 5.79636 5.80761 5.81229 5.82638 5.84836 5.88213 5.91735 5.93414 5.98370 6.01592 6.09882 6.13401 6.19069 6.26617 6.29480 6.42505 6.60356 6.65160 6.76600 6.99417 7.09641 7.11053 7.13942 7.15859 7.17599 7.19216 7.25803 7.26520 7.28995 7.30336 7.31242 7.31525 7.33012 7.33594 7.34816 7.35795 7.40004 7.41431 7.43799 7.46412 7.46776 7.50987 7.52672 7.55606 7.60053 7.62980 7.66464 7.67164 7.71177 7.74387 7.80776 7.82475 7.87400 7.89855 7.94237 7.94439 7.96650 7.98816 7.99485 8.01713 8.03017 8.03458 8.10790 8.16941 8.19201 8.26328 8.30335 8.32391 8.35609 8.41464 8.45634 8.50336 8.59111 8.63518 8.89839 9.38716 10.35290 10.60638 10.79106 11.19453 11.31161 14.42779 14.45913 14.47977 14.48789 14.63278 14.71642 14.86244 14.99052 15.15003 15.19602 24.07237 24.32500 24.35144 24.40122 24.53658 24.97093 24.99267 25.22775 25.38012 25.42783 25.80456 36.11908 50.26430 50.52407 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 -0.652896 -0.703447 -0.832938 -0.030457 0.760442 -0.523639 -0.525873 0.475195 -0.325030 -0.283534 -0.421643 -0.155234 1.039983 -0.082653 0.169736 0.158582 0.156679 0.139962 0.158646 0.144993 0.145390 0.130697 0.130999 0.130386 0.131717 0.223027 0.138105 0.137569 0.165235 -0.00000 1.4671 0.7985 -1.9820 2.5919 -69.3067 -80.6919 -90.1961 1.6595 -6.1399 2.0252 10.7582 -0.6270 -10.1312 1.6595 -6.1399 2.0252 66.3673 -14.9463 -7.0970 1.1858 -3.2245 -2.7394 12.8801 4.0550 -1.4076 2.1695 -2200.0707 -1259.4024 -396.5832 3.5669 -46.1605 25.7460 11.6871 -19.1942 4.9239 -622.5732 -483.7962 -299.1448 -3.8720 1.4907 -8.0362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isoprocarb CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6791596 RMSD=5.470e-09 Dipole=0.5780061,-0.4143123,0.7308376 Quadrupole=7.987438,-1.0945168,-6.8929212,-1.760275,4.4144932,2.5000345 PG=C01 [X(C11H15N1O2)] 0 0.8101912136 0.3651136432 0.8922543745 0 1.5992001724 0.6949062425 -1.2314345649 0 2.9976644006 0.1819984345 0.5094159211 0 -0.7204343539 -1.7650664902 -0.2560514303 0 -1.2965055144 -0.3726862058 -0.0485624414 0 -1.4799895922 -2.601372984 -1.292993949 0 -0.6327899855 -2.5115981902 1.090152663 0 -0.5049937064 0.6447962752 0.4962780207 0 -2.6229111828 -0.0423197419 -0.3456549602 0 -0.9877863007 1.923364209 0.7334431833 0 -3.1298530909 1.2355099044 -0.1121435909 0 -2.3126611291 2.2243203231 0.428372587 0 1.7961061801 0.4379389967 -0.0672658227 0 4.2180082112 0.0786708995 -0.2727775037 0 0.2977508486 -1.6362411158 -0.6353204078 0 -1.5756311026 -2.0704973503 -2.2433941839 0 -2.4829525493 -2.8661911273 -0.9447935451 0 -0.9446031652 -3.5362914124 -1.4785329852 0 -0.0506095932 -1.9428949542 1.8178345818 0 -0.1602597075 -3.4897627973 0.9578683829 0 -1.633406365 -2.6707470038 1.5036849691 0 -3.2751336375 -0.7932698723 -0.7734241908 0 -0.3196652123 2.6659301927 1.1527039741 0 -4.1627933692 1.4561552304 -0.35642158 0 -2.6978729492 3.2210183911 0.6091071995 0 2.9952527966 -0.0894037032 1.4796632331 0 4.4292213382 -0.9543976517 -0.5691029278 0 5.0595376687 0.4629782785 0.3064203419 0 4.1044644935 0.6796442111 -1.1740767435