Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 222.17729999999997 1 1 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.045,-.4324,1.5218;.0136,-1.6822,.8066;.6248,-1.8445,-.4665;-.5083,-2.8725,1.3746;.6829,-3.0646,-1.1182;1.1063,-.9878,-.927;-.4679,-4.0977,.727;-.9999,-2.8106,2.3432;.134,-4.2495,-.5522;1.2118,-3.1116,-2.0631;-.948,-4.9443,1.2033;-.0245,.8944,.9583;.4124,2.0056,1.726;-.4829,1.2132,-.3472;.4382,3.2992,1.2328;.776,1.8253,2.7355;-.4739,2.5055,-.8488;-.9061,.423,-.9593;.0081,3.6066,-.0878;-.8974,2.6728,-1.8319;-.1788,-6.7259,-.5513;-1.2168,-7.0053,-.7878;-.0756,-6.6604,.5312;.0567,4.8899,-.5999;-.2372,5.1903,-1.998;.0295,6.0902,.2362;-1.2912,5.4719,-2.1446;-.0138,4.3366,-2.637;-.9866,6.5138,.2758;.3419,5.8799,1.2559;.8363,4.0803,1.8699;.4872,-7.518,-.9039;.7016,6.8412,-.1865;.3966,6.022,-2.3168;-.1125,-.4974,2.6053;.2054,-5.4719,-1.1928; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-176247.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4412 1.4416 1.0875 1.4214 1.4183 1.3845 1.0853 1.3864 1.088 1.4232 1.0838 1.4219 1.0835 1.382 1.4195 1.4199 1.3848 1.088 1.3863 1.0853 1.4224 1.0837 1.4226 1.0834 1.3826 1.1007 1.0894 1.0933 1.4601 1.4599 1.4631 1.1008 1.0895 1.0931 1.1015 1.0871 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 127.1248 116.4324 116.4428 124.121 120.9338 114.9022 122.7011 118.7313 118.5055 122.9466 118.3613 118.6382 122.021 117.9757 119.9232 121.7951 118.1836 119.9727 115.6085 122.1472 122.2321 120.8891 124.154 114.8929 122.9804 118.3583 118.6254 122.672 118.7466 118.5013 121.7996 118.0774 120.0781 122.0196 118.016 119.887 115.5826 122.2648 122.1526 108.5557 108.7407 111.8209 107.8426 111.1001 108.6749 122.5943 123.3076 112.0066 111.8956 111.0464 108.6077 108.5813 108.7703 107.8324 110.6843 111.8406 109.3418 107.8073 108.4798 108.6006 122.8488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 26.7011 -155.8064 -153.3259 24.1665 -155.9571 27.1055 24.07 -152.8675 178.9427 1.8522 1.3139 -175.7765 -179.6611 3.0483 -1.9496 -179.2402 -0.1844 -176.9248 176.9123 0.1719 1.4697 -175.9945 178.7532 1.2889 -0.4061 -179.168 176.2724 -2.4896 -0.2153 178.5455 177.2045 -4.0347 171.0553 -7.6248 -179.3878 2.8244 -2.1815 -179.9693 178.666 1.9719 1.5632 -175.1309 0.7593 -176.8044 178.5415 0.9778 0.4882 -176.3064 177.19 0.3953 1.3332 -178.5702 178.849 -1.0543 -1.9393 177.9642 174.7969 -5.2997 172.8318 -24.9365 -7.0652 155.1665 95.4274 -26.0338 -144.5298 93.826 -27.6822 -146.0921 -70.2071 168.2847 49.8748 -98.6231 21.6079 141.9308 65.2771 -174.4919 -54.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 216 0.10000e-02 0.10000e-05 F 36 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= 0 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. NBasis= 306 RedAO= T EigKep= 4.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 134 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00144 0.00516 0.00672 0.01366 0.01381 0.01639 0.01671 0.01727 0.01757 0.01859 0.01898 0.01935 0.01948 0.01961 0.01983 0.02007 0.02042 0.02067 0.02097 0.02111 0.02128 0.02149 0.02257 0.02411 0.02476 0.02718 0.05189 0.07245 0.07474 0.07621 0.10100 0.10624 0.13902 0.15199 0.15713 0.15866 0.15921 0.15943 0.15989 0.16005 0.16021 0.16055 0.16069 0.16119 0.16150 0.16276 0.16534 0.16662 0.16724 0.17439 0.21831 0.21862 0.22533 0.22893 0.23180 0.23730 0.24305 0.24758 0.24970 0.25600 0.26825 0.31708 0.32949 0.33410 0.33625 0.33640 0.34168 0.34429 0.34590 0.34720 0.34790 0.34944 0.35047 0.35050 0.35095 0.35228 0.35369 0.35518 0.35536 0.35803 0.36153 0.36251 0.37325 0.37934 0.38206 0.39407 0.39965 0.40429 0.40819 0.41223 0.41679 0.42389 0.43681 0.45541 0.45735 0.47964 0.49274 0.50606 0.54674 0.61997 0.66192 -1.04449355e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69692 2.63895 2.05897 2.69088 2.68254 2.60127 2.04630 2.61451 2.05284 2.67159 2.04981 2.66256 2.04598 2.53455 2.71274 2.71133 2.58202 2.05294 2.58165 2.04614 2.71253 2.04411 2.71687 2.04435 2.54001 2.06937 2.06928 2.05907 2.71325 2.77422 2.77389 2.06972 2.06761 2.05660 2.06855 2.06907 2.05631 2.29424 1.98942 1.99950 2.18217 2.05126 2.04927 2.11130 2.09699 2.07311 2.13025 2.07653 2.07602 2.10178 2.11608 2.06512 2.08077 2.08905 2.11332 2.09131 2.01505 2.17661 2.06100 2.18954 2.03215 2.13579 2.06969 2.07723 2.12571 2.08942 2.06615 2.10439 2.07883 2.09997 2.11406 2.07367 2.09502 2.05146 2.11745 2.11405 1.92037 1.91613 1.93486 1.91611 1.93457 1.84033 2.10910 2.10570 2.06834 1.93618 1.93238 1.90148 1.90584 1.89440 1.89265 1.93384 1.93383 1.90241 1.90526 1.89352 1.89410 2.08289 0.33988 -2.83619 -2.80804 0.29908 -2.95781 0.21919 0.19013 -2.91605 -3.13114 0.07535 0.04489 -3.03181 3.11040 -0.00122 -0.06300 3.10858 0.00060 -3.11838 3.07817 -0.04082 0.03438 -3.11761 -3.13719 -0.00598 -0.03085 3.13192 3.08878 -0.03162 0.01350 3.13182 -3.11756 0.00077 3.12382 0.00459 3.10179 -0.00637 -0.07201 3.10300 -3.12083 0.08805 0.05565 -3.01865 0.02708 -3.11501 3.13511 -0.00698 0.00475 -3.10501 3.07992 -0.02984 0.03534 -3.12854 -3.10574 0.01356 -0.05124 3.11260 3.05813 -0.06121 3.13010 -0.02174 -0.03459 3.09676 1.06430 -1.07367 3.13700 1.12512 -0.99379 -3.07369 -2.00644 2.15784 0.07793 -1.04234 1.07525 -3.12478 2.08925 -2.07636 0.00680 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00070 2.69689 2.63891 2.05897 2.69087 2.68253 2.60127 2.04631 2.61452 2.05284 2.67160 2.04981 2.66254 2.04598 2.53455 2.71274 2.71133 2.58203 2.05294 2.58166 2.04614 2.71252 2.04413 2.71692 2.04434 2.53998 2.06937 2.06927 2.05908 2.71326 2.77428 2.77392 2.06973 2.06761 2.05657 2.06857 2.06907 2.05632 2.29418 1.98946 1.99952 2.18216 2.05127 2.04928 2.11130 2.09697 2.07313 2.13025 2.07654 2.07601 2.10177 2.11607 2.06513 2.08076 2.08905 2.11333 2.09132 2.01506 2.17659 2.06102 2.18954 2.03213 2.13582 2.06968 2.07721 2.12572 2.08944 2.06613 2.10440 2.07881 2.09997 2.11407 2.07365 2.09503 2.05143 2.11742 2.11412 1.92037 1.91614 1.93481 1.91610 1.93460 1.84035 2.10914 2.10574 2.06826 1.93620 1.93236 1.90148 1.90583 1.89446 1.89259 1.93383 1.93375 1.90242 1.90525 1.89359 1.89413 2.08286 0.34001 -2.83599 -2.80805 0.29913 -2.95790 0.21916 0.19019 -2.91594 -3.13106 0.07549 0.04491 -3.03172 3.11031 -0.00132 -0.06302 3.10853 0.00065 -3.11832 3.07815 -0.04082 0.03436 -3.11766 -3.13719 -0.00602 -0.03094 3.13201 3.08867 -0.03156 0.01358 3.13171 -3.11744 0.00069 3.12355 0.00449 3.10181 -0.00634 -0.07205 3.10299 -3.12089 0.08794 0.05565 -3.01871 0.02713 -3.11504 3.13514 -0.00703 0.00477 -3.10505 3.07999 -0.02983 0.03532 -3.12843 -3.10570 0.01374 -0.05125 3.11245 3.05818 -0.06130 3.13046 -0.02182 -0.03409 3.09683 1.06432 -1.07364 3.13701 1.12525 -0.99365 -3.07348 -2.00589 2.15839 0.07857 -1.04252 1.07498 -3.12506 2.08864 -2.07705 0.00610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001364 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.367748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4271 1.3965 1.0896 1.424 1.4195 1.3765 1.0829 1.3835 1.0863 1.4137 1.0847 1.409 1.0827 1.3412 1.4355 1.4348 1.3663 1.0864 1.3662 1.0828 1.4354 1.0817 1.4377 1.0818 1.3441 1.0951 1.095 1.0896 1.4358 1.4681 1.4679 1.0952 1.0941 1.0883 1.0946 1.0949 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4504 113.9856 114.5631 125.0289 117.5286 117.4146 120.9687 120.1486 118.7806 122.0543 118.9765 118.9473 120.4229 121.2424 118.3224 119.2193 119.6936 121.0843 119.8231 115.4539 124.7107 118.0865 125.4513 116.4334 122.372 118.5842 119.0166 121.7944 119.7149 118.3819 120.5724 119.1083 120.3193 121.1266 118.8127 120.0356 117.5403 121.3211 121.1261 110.0288 109.7862 110.8594 109.7848 110.8427 105.4433 120.8424 120.648 118.507 110.9349 110.7171 108.947 109.1968 108.5411 108.4407 110.801 110.8005 109.0002 109.1635 108.4905 108.524 119.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 19.4735 -162.5017 -160.8886 17.1361 -169.4702 12.5588 10.8936 -167.0774 -179.4012 4.3171 2.572 -173.7097 178.2126 -0.0696 -3.6094 178.1083 0.0347 -178.6702 176.3663 -2.3386 1.9697 -178.6256 -179.7476 -0.3429 -1.7678 179.4461 176.9743 -1.8119 0.7734 179.4401 -178.6228 0.0439 178.9817 0.2627 177.7197 -0.3653 -4.1261 177.7889 -178.8106 5.0447 3.1885 -172.9562 1.5515 -178.4771 179.6285 -0.4001 0.272 -177.9041 176.4662 -1.7098 2.0251 -179.2523 -177.9459 0.7767 -2.9359 178.339 175.2181 -3.5071 179.3414 -1.2457 -1.9818 177.4311 60.9802 -61.5166 179.737 64.4647 -56.9399 -176.1097 -114.9605 123.6349 4.4651 -59.7214 61.6071 -179.0367 119.705 -118.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0294733496 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.045,-.4324,1.5218;.0136,-1.6822,.8066;.6248,-1.8445,-.4665;-.5083,-2.8725,1.3746;.6829,-3.0646,-1.1182;1.1063,-.9878,-.927;-.4679,-4.0977,.727;-.9999,-2.8106,2.3432;.134,-4.2495,-.5522;1.2118,-3.1116,-2.0631;-.948,-4.9443,1.2033;-.0245,.8944,.9583;.4124,2.0056,1.726;-.4829,1.2132,-.3472;.4382,3.2992,1.2328;.776,1.8253,2.7355;-.4739,2.5055,-.8488;-.9061,.4231,-.9592;.0081,3.6066,-.0878;-.8974,2.6728,-1.8319;-.1788,-6.7259,-.5513;-1.2168,-7.0053,-.7878;-.0756,-6.6604,.5312;.0567,4.8899,-.5999;-.2372,5.1904,-1.998;.0295,6.0902,.2362;-1.2912,5.4719,-2.1446;-.0138,4.3366,-2.637;-.9866,6.5138,.2758;.3419,5.8799,1.2559;.8363,4.0803,1.8699;.4872,-7.518,-.9039;.7016,6.8412,-.1865;.3966,6.022,-2.3168;-.1125,-.4974,2.6053;.2054,-5.4719,-1.1928; 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4.668143 13.588470 13.601195 13.761997 2.092560 2.536303 1.088153 3.247744 3.335213 1.771390 1.771985 3.575626 14.428532 0.000000 7.499424 8.421072 8.312087 9.759865 9.494955 7.448811 10.795693 10.072340 10.680531 9.654283 11.789252 6.110516 5.730409 5.272728 4.514632 6.628502 3.909207 5.898745 3.326313 3.574206 13.041489 13.090139 13.351856 2.092154 1.088305 2.537004 1.772578 1.770552 3.318576 3.268071 4.674213 13.776406 2.082618 0.000000 1.089561 2.118514 3.430193 2.561659 4.542947 3.820422 3.940912 2.295618 4.759610 5.517979 4.596250 2.098161 2.549119 3.434634 3.914030 2.279016 4.540184 3.833488 4.778640 5.495653 6.779380 6.711231 6.647890 6.095933 7.144931 6.751883 7.237796 7.170361 6.605951 6.640208 4.560877 7.818201 7.814794 8.096696 0.000000 5.589095 4.162979 3.601620 3.667116 2.329688 4.450840 2.436442 4.559785 1.341227 2.518103 2.737316 6.620463 7.947141 6.721298 9.059470 8.182395 7.997731 5.953549 9.125251 8.273537 1.435792 2.092932 2.092691 10.359943 10.704596 11.545668 10.540209 10.260304 11.704415 11.579796 10.020102 2.020382 12.426818 11.780922 6.088756 0.000000 1.6027428 0.1367912 0.1273264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 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. NBasis= 306 RedAO= T EigKep= 4.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 -3.39494155e-01 1.31202180e+00 5.71830564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 7 6 6 1 1 1 1 1 1 1 1 1 8 0.001303267 0.013086108 -0.021376246 -0.002284727 0.002513695 0.000488619 -0.001808472 0.003779907 -0.003549589 -0.001948672 -0.002418186 0.006931598 0.004275007 -0.010826944 -0.008033281 0.000312457 -0.000632686 -0.001096260 -0.003275588 -0.000613196 -0.001938249 0.000688656 -0.001508496 -0.000390573 -0.007907251 -0.014776597 0.013595792 -0.000879347 -0.002915960 -0.001786085 0.000666660 0.000519063 0.000610956 0.000288881 -0.022013630 0.008571149 0.000460292 0.014817092 0.008925175 0.001040821 0.005350331 -0.015447335 0.003807146 -0.008258436 0.012786185 -0.000245847 0.001552598 -0.000720384 -0.002836038 -0.014575778 -0.004357020 -0.000429560 0.000598252 -0.000747122 0.000264299 0.018082597 -0.007024577 -0.000175698 -0.000844800 0.000656351 -0.003184479 0.007485474 0.005399973 0.003306215 0.006593523 -0.002017652 0.001525229 -0.000125754 0.001740027 -0.005240624 -0.016861213 0.007911833 -0.002396194 -0.005276278 -0.003803713 0.001642122 -0.000470422 0.004671517 0.001631429 -0.000115004 0.001647903 0.001183594 0.000398866 -0.000137841 0.001571877 -0.002281572 -0.001991036 0.000664460 0.000091373 0.000305906 -0.000290729 -0.001166433 0.000136649 0.001857782 0.006171624 -0.004951607 0.000541622 0.000044284 0.000074969 -0.000399498 0.000612656 0.000617804 0.001769439 0.000197379 0.000975156 0.004501467 0.023786563 0.003321005 0.023786563 0.006608734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.374292877565 -750.374299149340 -0.000006271775 -750.374299224547 -0.000000075207 -750.374299225742 -0.000000001195 -750.374299226932 -0.000000001190 -750.374299226940 -0.000000000008 -750.374299226949 -0.000000000009 -750.374299227 7 7.430389753640e+02 -4.076037126795e+03 1.405992968659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1118184364. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 4399209553 LenX= 4399209553 LenY= 4399115476 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT111633.900S 2024-07-11T19:25:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.201827 0.152692 -0.171701 -0.168495 -0.174216 0.182154 -0.197069 0.181613 0.408628 0.175866 0.181831 0.156423 -0.173695 -0.178376 -0.183183 0.181951 -0.189388 0.182336 0.400437 0.181321 -0.230822 0.189459 0.185211 -0.460175 -0.328285 -0.331212 0.188643 0.193673 0.192042 0.195646 0.182009 0.198054 0.191508 0.193502 0.212790 -0.519344 1.00000 -10.25025 -10.23608 -10.23591 -10.23001 -10.22911 -10.22901 -10.22785 -10.22666 -10.22416 -10.21949 -10.21716 -10.21431 -10.21293 -1.09592 -0.99440 -0.89371 -0.87756 -0.82123 -0.78712 -0.78422 -0.77480 -0.74765 -0.74046 -0.71096 -0.66156 -0.64446 -0.63032 -0.61412 -0.59300 -0.55815 -0.55223 -0.52621 -0.52205 -0.50102 -0.49320 -0.48617 -0.48513 -0.46824 -0.46686 -0.45499 -0.44966 -0.44107 -0.43545 -0.42980 -0.42320 -0.41357 -0.41003 -0.40279 -0.39938 -0.39681 -0.37911 -0.36201 -0.35992 -0.34786 -0.33223 -0.28834 -0.28255 -0.27450 -0.22789 -0.12555 -0.02815 -0.02601 -0.02375 0.03398 0.07569 0.08324 0.09065 0.09469 0.10213 0.10988 0.12026 0.12179 0.13387 0.13642 0.14619 0.14645 0.15173 0.15551 0.15886 0.16140 0.16524 0.16549 0.17953 0.18041 0.19785 0.21109 0.22759 0.22842 0.23571 0.25041 0.27360 0.29111 0.29931 0.30221 0.31898 0.33733 0.35958 0.37640 0.39243 0.44007 0.45305 0.47167 0.47805 0.48431 0.48696 0.49869 0.50362 0.50757 0.51446 0.52553 0.53129 0.53843 0.54040 0.54438 0.55050 0.55945 0.56241 0.56547 0.57239 0.57434 0.58001 0.58477 0.58884 0.60471 0.61240 0.62131 0.63603 0.64906 0.65750 0.67198 0.67562 0.68863 0.71668 0.71837 0.72765 0.75605 0.76529 0.77977 0.78649 0.80476 0.80916 0.81246 0.81511 0.83107 0.83958 0.84312 0.85447 0.85519 0.85738 0.86573 0.87481 0.88097 0.89771 0.90404 0.91295 0.92359 0.92868 0.93225 0.93854 0.94451 0.95102 0.95775 0.97882 0.98041 0.98488 1.00802 1.02104 1.02725 1.04307 1.06931 1.07660 1.09852 1.11415 1.14571 1.15094 1.15987 1.16992 1.19070 1.21622 1.23578 1.23917 1.26905 1.29746 1.31207 1.34143 1.34406 1.35512 1.37209 1.37890 1.39402 1.40539 1.41970 1.42904 1.43625 1.44029 1.45644 1.46557 1.48206 1.48651 1.49900 1.51035 1.56892 1.58887 1.62769 1.66909 1.71318 1.74112 1.75478 1.78653 1.81069 1.81990 1.82712 1.83661 1.85132 1.85936 1.87413 1.88192 1.88503 1.89464 1.92866 1.93683 1.94504 1.95436 1.96027 1.97889 1.99089 1.99672 2.02524 2.04072 2.04113 2.07392 2.07945 2.08315 2.08742 2.10594 2.12530 2.12959 2.13227 2.13773 2.17786 2.18924 2.19558 2.21378 2.23480 2.26664 2.27153 2.29397 2.29523 2.30554 2.31246 2.32072 2.33648 2.34386 2.36660 2.40542 2.48378 2.48834 2.51860 2.52489 2.52808 2.53814 2.56860 2.60535 2.61488 2.62847 2.63625 2.65783 2.67300 2.70187 2.74709 2.77807 2.79301 2.81948 2.85743 2.88375 2.90755 2.95458 2.96537 3.10012 3.16839 3.23083 3.37770 3.40074 3.99593 4.01359 4.04560 4.06620 4.09195 4.09738 4.11357 4.16048 4.21666 4.25579 4.28922 4.30244 4.31555 4.33985 4.41606 4.50978 4.68939 4.76982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.247895 0.162423 -0.173952 -0.175545 -0.181257 0.179294 -0.197130 0.181582 0.402383 0.175070 0.182530 0.177473 -0.171226 -0.174292 -0.185480 0.183808 -0.184417 0.183494 0.399932 0.183791 -0.240561 0.184181 0.184447 -0.451918 -0.337104 -0.336943 0.199597 0.199573 0.199422 0.199583 0.182512 0.195722 0.198262 0.198461 0.195712 -0.491534 1.00000 -2.64082067e-01 1.92383757e+00 3.45465431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6712 4.8899 0.8781 5.0133 -106.4049 11.3892 -84.9965 3.9695 -1.0599 -11.3150 -46.4008 71.3933 -24.9924 3.9695 -1.0599 -11.3150 5.3963 68.6074 6.4229 -21.0182 -3.5434 -3.7077 -0.0599 28.6798 -10.7954 10.6800 -175.2437 -5061.2670 -808.5913 29.9307 23.7239 185.0939 -227.2290 13.4869 -8.2774 -1633.7599 -180.0356 -1536.0177 11.8806 12.2892 8.4065 0 -750.3742992 4.553E-9 8.482E-6 -34.4978881,53.0791504,-18.5812623,2.9512611,-0.7880454,-8.4123961 C01 [X(C16H18N1O1)] -0.2330067 1.9207328 0.3716687 0.000002326 0.000004402 -0.000010281 0.000005363 0.000017002 -0.000003187 -0.000007175 -0.000004188 0.000001105 -0.000004144 0.000002451 -0.000002610 0.000003722 0.000004982 -0.000000431 0.000003864 0.000004393 0.000000084 0.000002180 -0.000006898 -0.000014450 -0.000002033 -0.000002922 -0.000001659 -0.000011122 -0.000002609 0.000005024 0.000003124 0.000003087 0.000000143 -0.000002709 -0.000003537 -0.000001368 0.000001648 -0.000026219 0.000002636 -0.000005639 -0.000006793 -0.000005156 -0.000000978 -0.000013164 0.000014463 0.000001148 0.000000974 -0.000013319 -0.000001635 0.000000139 0.000002058 0.000000476 -0.000014095 -0.000010715 0.000004344 0.000000857 -0.000004276 -0.000012096 0.000028877 0.000003537 0.000005543 -0.000006137 0.000006726 0.000005223 -0.000001004 0.000004051 -0.000000513 0.000005427 -0.000005758 -0.000003645 -0.000002048 -0.000004901 0.000018100 -0.000026821 0.000028344 -0.000013350 0.000026805 -0.000001713 -0.000005079 0.000019145 0.000003525 0.000004324 0.000001023 -0.000003331 0.000006145 0.000002270 -0.000000484 -0.000001941 -0.000004875 0.000002906 0.000002394 -0.000005144 0.000004003 -0.000001171 0.000003674 0.000010183 0.000001747 -0.000000963 -0.000003855 0.000002275 0.000000276 -0.000000171 0.000007654 -0.000007160 0.000001637 -0.000006145 0.000000335 -0.000001219 -0.000002224 0.000008456 -0.000001540 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4443;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7286,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8904,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9393;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4483,2.3873;.2067,-5.4543,-1.0613; Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4443;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7286,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8903,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9393;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4483,2.3873;.2067,-5.4543,-1.0613; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-176248.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4271 1.3965 1.0896 1.424 1.4195 1.3765 1.0829 1.3835 1.0863 1.4137 1.0847 1.409 1.0827 1.3412 1.4355 1.4348 1.3663 1.0864 1.3662 1.0828 1.4354 1.0817 1.4377 1.0818 1.3441 1.0951 1.095 1.0896 1.4358 1.4681 1.4679 1.0952 1.0941 1.0883 1.0946 1.0949 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4504 113.9856 114.5631 125.0289 117.5286 117.4146 120.9687 120.1486 118.7806 122.0543 118.9765 118.9473 120.4229 121.2424 118.3224 119.2193 119.6936 121.0843 119.8231 115.4539 124.7107 118.0865 125.4513 116.4334 122.372 118.5842 119.0166 121.7944 119.7149 118.3819 120.5724 119.1083 120.3193 121.1266 118.8127 120.0356 117.5403 121.3211 121.1261 110.0288 109.7862 110.8594 109.7848 110.8427 105.4433 120.8424 120.648 118.507 110.9349 110.7171 108.947 109.1968 108.5411 108.4407 110.801 110.8005 109.0002 109.1635 108.4905 108.524 119.3411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 19.4735 -162.5017 -160.8886 17.1361 -169.4702 12.5588 10.8936 -167.0774 -179.4012 4.3171 2.572 -173.7097 178.2126 -0.0696 -3.6094 178.1083 0.0347 -178.6702 176.3663 -2.3386 1.9697 -178.6256 -179.7476 -0.3429 -1.7678 179.4461 176.9743 -1.8119 0.7734 179.4401 -178.6228 0.0439 178.9817 0.2627 177.7197 -0.3653 -4.1261 177.7889 -178.8106 5.0447 3.1885 -172.9562 1.5515 -178.4771 179.6285 -0.4001 0.272 -177.9041 176.4662 -1.7098 2.0251 -179.2523 -177.9459 0.7767 -2.9359 178.339 175.2181 -3.5071 179.3414 -1.2457 -1.9818 177.4311 60.9802 -61.5166 179.737 64.4647 -56.9399 -176.1097 -114.9605 123.6349 4.4651 -59.7214 61.6071 -179.0367 119.705 -118.9665 0.3897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00028 0.00138 0.00534 0.00737 0.00899 0.00984 0.01264 0.01291 0.01369 0.01545 0.01779 0.01795 0.01930 0.02067 0.02075 0.02079 0.02221 0.02266 0.02314 0.02369 0.02556 0.02670 0.02760 0.02798 0.03008 0.03102 0.03369 0.06301 0.06354 0.06408 0.06472 0.08882 0.08918 0.11375 0.11887 0.12126 0.12191 0.12283 0.12486 0.12836 0.12998 0.13133 0.13222 0.13344 0.14406 0.16226 0.16873 0.17491 0.17586 0.18302 0.18500 0.18585 0.18841 0.18959 0.19048 0.19511 0.19758 0.20329 0.20654 0.21085 0.22015 0.25512 0.28166 0.28748 0.31343 0.32673 0.33275 0.33353 0.33764 0.33838 0.33866 0.33996 0.34277 0.34944 0.35061 0.35421 0.35736 0.35962 0.36012 0.36091 0.36310 0.36327 0.36816 0.36834 0.37046 0.37164 0.37341 0.37934 0.38680 0.38852 0.40450 0.42098 0.43610 0.44960 0.45871 0.46469 0.52140 0.53268 0.55210 0.56179 0.56834 0.59730 Angle between quadratic step and forces= 78.68 degrees. 1 2 0.00027580 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69692 2.63895 2.05897 2.69088 2.68254 2.60127 2.04630 2.61451 2.05284 2.67159 2.04981 2.66256 2.04598 2.53455 2.71274 2.71133 2.58202 2.05294 2.58165 2.04614 2.71253 2.04411 2.71687 2.04435 2.54001 2.06937 2.06928 2.05907 2.71325 2.77422 2.77389 2.06972 2.06761 2.05660 2.06855 2.06907 2.05631 2.29424 1.98942 1.99950 2.18217 2.05126 2.04927 2.11130 2.09699 2.07311 2.13025 2.07653 2.07602 2.10178 2.11608 2.06512 2.08077 2.08905 2.11332 2.09131 2.01505 2.17661 2.06100 2.18954 2.03215 2.13579 2.06969 2.07723 2.12571 2.08942 2.06615 2.10439 2.07883 2.09997 2.11406 2.07367 2.09502 2.05146 2.11745 2.11405 1.92037 1.91613 1.93486 1.91611 1.93457 1.84033 2.10910 2.10570 2.06834 1.93618 1.93238 1.90148 1.90584 1.89440 1.89265 1.93384 1.93383 1.90241 1.90526 1.89352 1.89410 2.08289 0.33988 -2.83619 -2.80804 0.29908 -2.95781 0.21919 0.19013 -2.91605 -3.13114 0.07535 0.04489 -3.03181 3.11040 -0.00122 -0.06300 3.10858 0.00060 -3.11838 3.07817 -0.04082 0.03438 -3.11761 -3.13719 -0.00598 -0.03085 3.13192 3.08878 -0.03162 0.01350 3.13182 -3.11756 0.00077 3.12382 0.00459 3.10179 -0.00637 -0.07201 3.10300 -3.12083 0.08805 0.05565 -3.01865 0.02708 -3.11501 3.13511 -0.00698 0.00475 -3.10501 3.07992 -0.02984 0.03534 -3.12854 -3.10574 0.01356 -0.05124 3.11260 3.05813 -0.06121 3.13010 -0.02174 -0.03459 3.09676 1.06430 -1.07367 3.13700 1.12512 -0.99379 -3.07369 -2.00644 2.15784 0.07793 -1.04234 1.07525 -3.12478 2.08925 -2.07636 0.00680 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00005 -0.00003 0.00009 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00003 -0.00008 0.00003 -0.00002 0.00001 -0.00002 0.00006 -0.00007 -0.00001 -0.00007 -0.00001 0.00001 0.00007 0.00001 -0.00004 0.00005 0.00015 -0.00008 0.00002 -0.00015 -0.00007 -0.00002 0.00006 0.00010 0.00017 0.00000 0.00007 -0.00010 -0.00013 -0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00003 -0.00007 0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00018 -0.00010 0.00009 0.00010 0.00001 0.00003 -0.00012 -0.00019 -0.00005 -0.00011 0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00004 0.00009 0.00002 -0.00006 0.00006 0.00002 0.00014 0.00003 -0.00009 0.00010 -0.00002 0.00041 -0.00008 0.00054 0.00005 0.00005 0.00006 0.00005 -0.00002 0.00000 0.00009 0.00046 0.00048 0.00057 -0.00029 -0.00032 -0.00036 -0.00076 -0.00080 -0.00084 -0.00004 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00005 -0.00003 0.00009 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00003 -0.00008 0.00003 -0.00002 0.00001 -0.00002 0.00006 -0.00007 -0.00001 -0.00007 -0.00001 0.00001 0.00007 0.00001 -0.00004 0.00005 0.00015 -0.00008 0.00002 -0.00015 -0.00007 -0.00002 0.00006 0.00010 0.00017 0.00000 0.00007 -0.00010 -0.00013 -0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00003 -0.00007 0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00018 -0.00010 0.00009 0.00010 0.00001 0.00003 -0.00012 -0.00019 -0.00005 -0.00011 0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00004 0.00009 0.00002 -0.00006 0.00006 0.00002 0.00014 0.00003 -0.00009 0.00010 -0.00002 0.00041 -0.00008 0.00054 0.00005 0.00005 0.00006 0.00005 -0.00002 0.00000 0.00009 0.00046 0.00048 0.00057 -0.00029 -0.00032 -0.00036 -0.00076 -0.00080 -0.00084 2.69687 2.63890 2.05897 2.69087 2.68254 2.60126 2.04631 2.61452 2.05284 2.67161 2.04981 2.66253 2.04598 2.53454 2.71273 2.71131 2.58203 2.05294 2.58167 2.04614 2.71252 2.04413 2.71693 2.04433 2.53998 2.06936 2.06927 2.05908 2.71326 2.77428 2.77394 2.06972 2.06762 2.05657 2.06856 2.06907 2.05631 2.29420 1.98946 1.99951 2.18218 2.05125 2.04927 2.11130 2.09697 2.07313 2.13025 2.07654 2.07601 2.10177 2.11607 2.06513 2.08076 2.08904 2.11333 2.09132 2.01506 2.17659 2.06101 2.18955 2.03212 2.13583 2.06969 2.07720 2.12573 2.08946 2.06611 2.10441 2.07879 2.09999 2.11408 2.07363 2.09503 2.05141 2.11742 2.11414 1.92037 1.91615 1.93482 1.91610 1.93459 1.84034 2.10915 2.10573 2.06826 1.93621 1.93236 1.90149 1.90582 1.89446 1.89258 1.93383 1.93377 1.90240 1.90527 1.89359 1.89411 2.08286 0.33993 -2.83604 -2.80812 0.29910 -2.95796 0.21912 0.19011 -2.91599 -3.13105 0.07552 0.04488 -3.03174 3.11030 -0.00135 -0.06300 3.10854 0.00063 -3.11833 3.07813 -0.04084 0.03437 -3.11763 -3.13716 -0.00598 -0.03090 3.13196 3.08872 -0.03162 0.01353 3.13177 -3.11750 0.00074 3.12364 0.00448 3.10188 -0.00628 -0.07200 3.10303 -3.12096 0.08786 0.05560 -3.01876 0.02712 -3.11505 3.13514 -0.00703 0.00477 -3.10505 3.08000 -0.02982 0.03528 -3.12848 -3.10573 0.01369 -0.05121 3.11251 3.05823 -0.06123 3.13051 -0.02182 -0.03405 3.09680 1.06435 -1.07361 3.13705 1.12511 -0.99379 -3.07361 -2.00598 2.15832 0.07850 -1.04262 1.07492 -3.12514 2.08848 -2.07716 0.00596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001210 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.639427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4271 1.3965 1.0896 1.424 1.4195 1.3765 1.0829 1.3835 1.0863 1.4137 1.0847 1.409 1.0827 1.3412 1.4355 1.4348 1.3663 1.0864 1.3662 1.0828 1.4354 1.0817 1.4377 1.0818 1.3441 1.0951 1.095 1.0896 1.4358 1.4681 1.4679 1.0952 1.0941 1.0883 1.0946 1.0949 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4504 113.9856 114.5631 125.0289 117.5286 117.4146 120.9687 120.1486 118.7806 122.0543 118.9765 118.9473 120.4229 121.2424 118.3224 119.2193 119.6936 121.0843 119.8231 115.4539 124.7107 118.0865 125.4513 116.4334 122.372 118.5842 119.0166 121.7944 119.7149 118.3819 120.5724 119.1083 120.3193 121.1266 118.8127 120.0356 117.5403 121.3211 121.1261 110.0288 109.7862 110.8594 109.7848 110.8427 105.4433 120.8424 120.648 118.507 110.9349 110.7171 108.947 109.1968 108.5411 108.4407 110.801 110.8005 109.0002 109.1635 108.4905 108.524 119.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 19.4735 -162.5017 -160.8886 17.1361 -169.4702 12.5588 10.8936 -167.0774 -179.4012 4.3171 2.572 -173.7097 178.2126 -0.0696 -3.6094 178.1083 0.0347 -178.6702 176.3663 -2.3386 1.9697 -178.6256 -179.7476 -0.3429 -1.7678 179.4461 176.9743 -1.8119 0.7734 179.4401 -178.6228 0.0439 178.9817 0.2627 177.7197 -0.3653 -4.1261 177.7889 -178.8106 5.0447 3.1885 -172.9562 1.5515 -178.4771 179.6285 -0.4001 0.272 -177.9041 176.4662 -1.7098 2.0251 -179.2523 -177.9459 0.7767 -2.9359 178.339 175.2181 -3.5071 179.3414 -1.2457 -1.9818 177.4311 60.9802 -61.5166 179.737 64.4647 -56.9399 -176.1097 -114.9605 123.6349 4.4651 -59.7214 61.6071 -179.0367 119.705 -118.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0298813629 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.427148 0.000000 2.529291 1.423954 0.000000 2.434038 1.419538 2.429837 0.000000 3.772059 2.437157 1.376535 2.787551 0.000000 2.797751 2.179237 1.082854 3.417914 2.121964 0.000000 3.722723 2.452334 2.811974 1.383540 2.442361 3.892875 0.000000 2.624422 2.165474 3.416073 1.086314 3.873826 4.321732 2.132872 0.000000 4.249923 2.825150 2.421657 2.408849 1.413745 3.395313 1.408968 3.390961 0.000000 4.672483 3.428369 2.149492 3.871207 1.084711 2.460873 3.413086 4.957311 2.151829 0.000000 4.571437 3.426479 3.894602 2.137857 3.431094 4.975241 1.082685 2.445671 2.175451 4.314363 0.000000 1.396474 2.574000 3.193095 3.773534 4.555126 2.983618 4.991814 3.987937 5.313525 5.270737 5.894993 0.000000 2.428675 3.809806 4.567325 4.832474 5.930415 4.325276 6.149032 4.789352 6.620658 6.656749 6.961976 1.435519 0.000000 2.516540 3.184345 3.221641 4.524776 4.507385 2.659651 5.525985 4.974762 5.520750 4.984552 6.518390 1.434776 2.439884 0.000000 3.697151 5.005568 5.552396 6.125342 6.926618 5.100768 7.405542 6.134684 7.758764 7.530629 8.259223 2.455191 1.366347 2.810196 0.000000 2.627522 4.037794 5.025759 4.809249 6.336675 4.960329 6.178308 4.547046 6.843163 7.159464 6.874198 2.175592 1.086368 3.426206 2.118281 0.000000 3.751275 4.541501 4.502597 5.880480 5.746883 3.783757 6.890760 6.276885 6.836602 6.093664 7.883271 2.447534 2.797187 1.366151 2.456781 3.883489 0.000000 2.789924 2.954328 2.633197 4.266454 3.760436 2.063245 5.051038 4.899959 4.843706 4.138782 6.073207 2.184284 3.427955 1.082770 3.890575 4.332386 2.108329 0.000000 4.259464 5.347595 5.563074 6.618472 6.886538 4.908481 7.775382 6.826049 7.896451 7.320039 8.716221 2.865318 2.433598 2.442129 1.435406 3.414699 1.437705 3.412924 0.000000 4.624847 5.210926 4.928464 6.558790 6.036777 4.114374 7.437551 7.057217 7.213270 6.217929 8.454141 3.418178 3.877690 2.112175 3.443486 4.963719 1.081823 2.402396 2.189601 0.000000 6.466950 5.084136 4.816514 4.230296 3.664154 5.755403 2.848626 4.884778 2.397421 3.953016 2.564140 7.629168 8.886668 7.882465 10.079414 8.992270 9.198821 7.167608 10.266363 9.534428 0.000000 6.455732 5.138995 5.056153 4.164828 4.041303 6.047311 2.838342 4.688752 2.723645 4.465807 2.364012 7.627082 8.863553 7.904363 10.067711 8.948666 9.225169 7.194736 10.279561 9.570888 1.095061 0.000000 6.473464 5.150909 5.054801 4.164707 4.033158 6.022791 2.841980 4.687260 2.726973 4.438103 2.364893 7.723916 8.888415 8.146961 10.136292 8.877896 9.488158 7.543535 10.453479 9.922386 1.095015 1.794322 0.000000 5.602980 6.673143 6.801146 7.957867 8.092510 6.063402 9.097339 8.166202 9.161976 8.437739 10.048227 4.209191 3.661619 3.666047 2.423413 4.538158 2.423117 4.528963 1.344118 2.683310 11.537820 11.558649 11.752146 0.000000 6.493290 7.369217 7.245741 8.711741 8.426622 6.397377 9.726529 9.056024 9.603157 8.605786 10.723532 5.115908 4.879671 4.205781 3.776977 5.846997 2.840424 4.811361 2.446449 2.496641 11.959657 12.002692 12.280097 1.468055 0.000000 6.461437 7.673993 7.966608 8.882110 9.301232 7.288847 10.107579 8.950520 10.301865 9.715314 11.008114 5.119312 4.205271 4.885895 2.838925 4.826775 3.775604 5.840035 2.443942 4.145780 12.669828 12.675218 12.806065 1.467881 2.523254 0.000000 6.544734 7.345294 7.208141 8.644964 8.332010 6.417395 9.610096 9.002342 9.472534 8.506920 10.588085 5.208342 5.132410 4.172265 4.156260 6.133231 2.865731 4.631217 2.802728 2.309819 11.773586 11.739775 12.173967 2.122209 1.095249 3.221393 0.000000 6.420443 7.152858 6.845992 8.545098 7.960771 5.905533 9.474023 8.998836 9.217953 8.031196 10.509829 5.100340 5.064328 4.071102 4.113084 6.071130 2.789337 4.553260 2.750195 2.285661 11.571668 11.702716 11.897743 2.118665 1.094132 3.271859 1.784590 0.000000 6.440288 7.728056 8.185332 8.834427 9.535407 7.623738 10.107259 8.788114 10.429108 10.043640 10.945497 5.158497 4.117709 5.093922 2.820280 4.606950 4.115878 6.072694 2.766179 4.591225 12.750874 12.671286 12.877111 2.119932 3.249506 1.094632 3.674400 4.124758 0.000000 6.427080 7.664676 7.988211 8.857327 9.335223 7.313700 10.102187 8.901178 10.323777 9.764517 10.994247 5.156769 4.125272 5.114922 2.828674 4.609523 4.148116 6.120159 2.778550 4.652656 12.693104 12.764934 12.744213 2.120134 3.245140 1.094906 4.096265 3.734053 1.784349 0.000000 4.543426 5.911206 6.548213 6.941632 7.924404 6.125388 8.264048 6.831840 8.704469 8.554041 9.065444 3.425744 2.115401 3.891804 1.081695 2.419522 3.446534 4.971818 2.190454 4.354666 10.994059 10.971936 10.991913 2.688789 4.153137 2.498635 4.637592 4.622725 2.294985 2.299571 0.000000 7.450607 6.044228 5.613582 5.282106 4.347555 6.469036 3.908436 5.969490 3.256582 4.391965 3.648821 8.559968 9.853474 8.709020 11.010340 10.004988 9.991328 7.928554 11.118374 10.247418 1.089615 1.787244 1.787191 12.360894 12.697558 13.538890 12.493854 12.256043 13.661754 13.573756 11.949291 0.000000 7.479791 8.647929 8.850492 9.887336 10.157381 8.112186 11.083456 9.992096 11.211853 10.501641 12.004134 6.115307 5.273223 5.737053 3.908700 5.914779 4.515076 6.620323 3.325901 4.668143 13.588470 13.601195 13.761997 2.092560 2.536303 1.088153 3.247744 3.335213 1.771390 1.771985 3.575626 14.428532 0.000000 7.499424 8.421072 8.312087 9.759865 9.494955 7.448811 10.795693 10.072340 10.680531 9.654283 11.789252 6.110516 5.730409 5.272728 4.514632 6.628502 3.909207 5.898745 3.326313 3.574206 13.041489 13.090139 13.351856 2.092154 1.088305 2.537004 1.772578 1.770552 3.318576 3.268071 4.674213 13.776406 2.082618 0.000000 1.089561 2.118514 3.430193 2.561659 4.542947 3.820422 3.940912 2.295618 4.759610 5.517979 4.596250 2.098161 2.549119 3.434634 3.914030 2.279016 4.540184 3.833488 4.778640 5.495653 6.779380 6.711231 6.647890 6.095933 7.144931 6.751883 7.237796 7.170361 6.605951 6.640208 4.560877 7.818201 7.814794 8.096696 0.000000 5.589095 4.162979 3.601620 3.667116 2.329688 4.450840 2.436442 4.559785 1.341227 2.518103 2.737316 6.620463 7.947141 6.721298 9.059470 8.182395 7.997731 5.953549 9.125251 8.273537 1.435792 2.092932 2.092691 10.359943 10.704596 11.545668 10.540209 10.260304 11.704415 11.579796 10.020102 2.020382 12.426818 11.780922 6.088756 0.000000 1.6027428 0.1367912 0.1273264 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. NBasis= 306 RedAO= T EigKep= 4.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -750.374299226965 -750.374299227 1 7.430389728195e+02 -4.076037138963e+03 1.405992983372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1118184364. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 4399209553 LenX= 4399209553 LenY= 4399115476 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. MDV= 5502926178 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1119637912. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.75D+03 3.99D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.00D+02 3.02D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.54D+00 1.99D-01. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.57D-03 4.84D-03. 108 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.21D-06 1.63D-04. 74 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 4.16D-09 4.81D-06. 6 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.91D-12 1.28D-07. 2 vectors produced by pass 7 Test12= 1.55D-14 1.00D-09 XBig12= 2.80D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.428 1.046 793.628 -12.170 -23.226 228.291 125.529 0.084 899.189 -17.712 -32.808 288.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2997.200S 2024-07-11T19:27:58.000 -10.25025 -10.23608 -10.23591 -10.23001 -10.22911 -10.22901 -10.22785 -10.22666 -10.22416 -10.21949 -10.21716 -10.21431 -10.21293 -1.09592 -0.99440 -0.89371 -0.87756 -0.82123 -0.78712 -0.78422 -0.77480 -0.74765 -0.74046 -0.71096 -0.66156 -0.64446 -0.63032 -0.61412 -0.59300 -0.55815 -0.55223 -0.52621 -0.52205 -0.50102 -0.49320 -0.48617 -0.48513 -0.46824 -0.46686 -0.45499 -0.44966 -0.44107 -0.43545 -0.42980 -0.42320 -0.41357 -0.41003 -0.40279 -0.39938 -0.39681 -0.37911 -0.36201 -0.35992 -0.34786 -0.33223 -0.28834 -0.28255 -0.27450 -0.22789 -0.12555 -0.02815 -0.02601 -0.02375 0.03398 0.07569 0.08324 0.09065 0.09469 0.10213 0.10988 0.12026 0.12179 0.13387 0.13642 0.14619 0.14645 0.15173 0.15551 0.15886 0.16140 0.16524 0.16549 0.17953 0.18041 0.19785 0.21109 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1.82712 1.83661 1.85132 1.85936 1.87413 1.88192 1.88503 1.89464 1.92866 1.93683 1.94504 1.95436 1.96027 1.97889 1.99089 1.99672 2.02524 2.04072 2.04113 2.07392 2.07945 2.08315 2.08742 2.10594 2.12530 2.12959 2.13227 2.13773 2.17786 2.18924 2.19558 2.21378 2.23480 2.26664 2.27153 2.29397 2.29523 2.30554 2.31246 2.32072 2.33648 2.34386 2.36660 2.40542 2.48378 2.48834 2.51860 2.52489 2.52808 2.53814 2.56860 2.60535 2.61488 2.62847 2.63625 2.65783 2.67300 2.70187 2.74709 2.77807 2.79301 2.81948 2.85743 2.88375 2.90755 2.95458 2.96537 3.10012 3.16839 3.23083 3.37770 3.40074 3.99593 4.01359 4.04560 4.06620 4.09195 4.09738 4.11357 4.16048 4.21666 4.25579 4.28922 4.30244 4.31555 4.33985 4.41606 4.50978 4.68939 4.76982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.247896 0.162423 -0.173952 -0.175545 -0.181257 0.179294 -0.197131 0.181582 0.402383 0.175070 0.182530 0.177473 -0.171227 -0.174292 -0.185480 0.183808 -0.184416 0.183494 0.399932 0.183791 -0.240561 0.184181 0.184447 -0.451918 -0.337104 -0.336943 0.199597 0.199573 0.199422 0.199583 0.182512 0.195722 0.198262 0.198461 0.195712 -0.491533 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 21 24 25 26 36 C C C C C C C C C C C C C C N C C O -0.052184 0.162423 0.005342 0.006037 -0.006187 -0.014600 0.402383 0.177473 0.012582 0.009202 -0.002968 -0.000625 0.399932 0.323789 -0.451918 0.260527 0.260325 -0.491533 1.00000 -2.64082150e-01 1.92384024e+00 3.45462919e-01 1.01428405e+02 1.04597340e+00 7.93627821e+02 -1.21696013e+01 -2.32258832e+01 2.28291220e+02 -14.9921 -0.0001 0.0004 0.0007 2.2411 4.2035 29.2216 33.4780 46.9686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9029 33.3867 46.1148 70.7196 103.3124 127.7857 140.8983 165.7808 191.5748 196.1302 213.8741 241.8634 275.2159 294.2916 319.0735 338.3045 386.7124 418.6824 432.2668 451.2006 476.6027 498.2269 529.3704 537.0492 546.9278 599.5217 632.4351 644.6619 727.2143 742.1416 748.5316 781.0849 803.1994 824.5504 835.3400 846.9923 860.7773 893.0786 950.2762 955.7616 979.8224 983.7734 998.0101 1002.4887 1007.6506 1018.9695 1042.8113 1083.2323 1133.6032 1155.5289 1160.5638 1180.3994 1183.4512 1207.4506 1212.6585 1219.3770 1248.0707 1268.0859 1273.2938 1296.3159 1326.6726 1356.2842 1375.8907 1388.2260 1411.0544 1440.2994 1469.9425 1480.0370 1496.1235 1498.0838 1509.5436 1517.4086 1518.6603 1519.9578 1523.2901 1525.5102 1542.2343 1552.3907 1565.1562 1570.0538 1589.8137 1617.3616 1647.0328 1681.7288 3056.3854 3060.1046 3064.9327 3126.1285 3127.2555 3131.0119 3165.4288 3185.5309 3187.9167 3198.3208 3204.2288 3205.4174 3224.3395 3237.2644 3245.9000 3249.7026 3254.9942 3258.2767 3.1786 4.0048 2.6935 3.2400 3.0215 3.8296 1.2464 2.9785 1.9762 2.4347 3.3385 1.5932 1.9091 3.8901 3.9021 3.5252 3.0241 4.1137 3.1765 3.4019 4.1075 3.6875 2.7943 2.6540 2.5111 4.9930 7.0634 6.4294 4.2630 4.0696 4.5475 5.0860 1.3027 1.3003 3.7308 1.7729 1.9056 5.2824 1.4524 2.9305 1.3419 1.3153 1.4209 2.8068 1.3102 2.9244 5.8176 1.7032 1.2303 1.3502 1.4812 1.2673 1.7190 1.3288 1.5233 1.3417 1.2072 1.9639 1.7745 2.1769 3.3411 1.4903 2.0405 2.8371 2.4168 2.2853 1.1611 2.1781 1.3287 1.4009 1.0370 1.3263 1.0443 1.0706 1.0994 1.6665 1.7256 1.4531 4.1058 2.8640 4.4783 4.0507 4.9839 5.5507 1.0322 1.0362 1.0387 1.1056 1.1063 1.1086 1.0881 1.1038 1.1015 1.0991 1.0905 1.0908 1.0897 1.0907 1.0927 1.0911 1.0922 1.0939 0.0014 0.0026 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