Gaussian 09 GINC-KIMIK2204 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 222.17729999999997 0 2 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-62081.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 106 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00201 0.00484 0.00628 0.01255 0.01316 0.01544 0.01619 0.01664 0.01725 0.01760 0.01839 0.01886 0.01918 0.01952 0.01970 0.01978 0.01990 0.02025 0.02057 0.02070 0.02105 0.02117 0.02129 0.02227 0.02519 0.03459 0.06891 0.07221 0.07470 0.07654 0.10032 0.10523 0.15400 0.15697 0.15785 0.15935 0.15977 0.15999 0.16007 0.16012 0.16037 0.16056 0.16110 0.16123 0.16187 0.16273 0.16472 0.16810 0.17075 0.17207 0.21567 0.22014 0.22754 0.22956 0.23112 0.23444 0.24025 0.24219 0.26297 0.26705 0.27665 0.31605 0.33139 0.33599 0.33668 0.34344 0.34437 0.34465 0.34662 0.34774 0.34923 0.35001 0.35053 0.35055 0.35106 0.35281 0.35551 0.35636 0.35742 0.35951 0.36350 0.36612 0.38300 0.38434 0.39375 0.39732 0.40032 0.40379 0.41165 0.42026 0.42689 0.43279 0.45181 0.45506 0.45807 0.48141 0.48320 0.49677 0.55230 0.62431 0.80463 -1.17314916e-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 2.71229 2.70046 2.05922 2.69116 2.68274 2.61702 2.04788 2.62790 2.05526 2.65655 2.05265 2.65280 2.04846 2.57990 2.68985 2.68777 2.61260 2.05617 2.61756 2.04861 2.68483 2.04753 2.68190 2.04757 2.61104 2.07380 2.07376 2.06201 2.69380 2.75177 2.75218 2.08013 2.07137 2.06141 2.07979 2.07165 2.06118 2.27672 2.00170 2.00476 2.18253 2.07446 2.02541 2.12318 2.09056 2.06840 2.14102 2.07149 2.07060 2.10864 2.10771 2.06670 2.08888 2.08157 2.11273 2.07855 2.02275 2.18181 2.07764 2.19250 2.01207 2.14415 2.06978 2.06922 2.13535 2.08823 2.05823 2.11504 2.06757 2.10058 2.12278 2.06219 2.09802 2.03541 2.12311 2.12466 1.90650 1.90890 1.94493 1.90873 1.94500 1.84866 2.08765 2.08660 2.06671 1.96300 1.93567 1.90558 1.88695 1.89093 1.87936 1.96169 1.93770 1.90527 1.88690 1.89097 1.87896 2.06274 0.31275 -2.87296 -2.83078 0.26669 -2.90784 0.28359 0.23570 -2.85606 3.13154 0.03981 0.03296 -3.05877 -3.13702 0.01855 -0.03563 3.11994 -0.00624 -3.13011 3.08611 -0.03776 0.01116 -3.13075 3.13878 -0.00312 -0.01989 3.13443 3.10439 -0.02447 0.01745 -3.13813 -3.12383 0.00378 3.13138 0.00337 -3.14093 0.01030 -0.04413 3.10709 3.13380 0.04963 0.04039 -3.04378 0.00464 -3.13818 3.13660 -0.00621 0.00267 -3.11818 3.08778 -0.03307 0.03936 -3.10672 -3.10099 0.03612 -0.04300 3.10308 3.07743 -0.05968 -2.99403 -0.16526 0.14285 2.97161 1.06410 -1.07052 3.13847 1.07883 -1.03668 -3.10481 -1.75348 2.41419 0.34606 -1.05269 1.06328 3.13195 1.77981 -2.38740 -0.31874 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00051 0.00052 0.00045 0.00039 0.00040 2.71225 2.70049 2.05923 2.69115 2.68278 2.61704 2.04787 2.62786 2.05527 2.65653 2.05265 2.65283 2.04847 2.57986 2.68986 2.68775 2.61259 2.05617 2.61759 2.04861 2.68481 2.04753 2.68184 2.04758 2.61107 2.07379 2.07375 2.06201 2.69382 2.75172 2.75217 2.08013 2.07137 2.06142 2.07978 2.07167 2.06119 2.27678 2.00167 2.00473 2.18259 2.07444 2.02539 2.12319 2.09060 2.06835 2.14103 2.07148 2.07059 2.10866 2.10767 2.06672 2.08889 2.08157 2.11272 2.07853 2.02277 2.18181 2.07759 2.19254 2.01208 2.14415 2.06978 2.06922 2.13534 2.08828 2.05820 2.11501 2.06759 2.10058 2.12277 2.06220 2.09803 2.03546 2.12310 2.12462 1.90652 1.90891 1.94491 1.90875 1.94499 1.84864 2.08759 2.08661 2.06673 1.96299 1.93566 1.90553 1.88698 1.89094 1.87939 1.96160 1.93774 1.90527 1.88687 1.89105 1.87894 2.06274 0.31248 -2.87324 -2.83097 0.26650 -2.90766 0.28372 0.23580 -2.85601 3.13149 0.03979 0.03290 -3.05879 -3.13699 0.01856 -0.03559 3.11995 -0.00619 -3.13009 3.08612 -0.03778 0.01114 -3.13077 3.13879 -0.00313 -0.01991 3.13445 3.10440 -0.02443 0.01744 -3.13817 -3.12382 0.00375 3.13101 0.00304 -3.14087 0.01043 -0.04403 3.10727 3.13368 0.04954 0.04023 -3.04391 0.00473 -3.13797 3.13662 -0.00608 0.00268 -3.11825 3.08777 -0.03316 0.03914 -3.10692 -3.10133 0.03580 -0.04283 3.10324 3.07769 -0.05943 -2.99425 -0.16558 0.14265 2.97131 1.06454 -1.07007 3.13890 1.07861 -1.03692 -3.10504 -1.75359 2.41406 0.34594 -1.05212 1.06379 3.13247 1.78027 -2.38701 -0.31834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001569 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.181796e-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 1.4353 1.429 1.0897 1.4241 1.4196 1.3849 1.0837 1.3906 1.0876 1.4058 1.0862 1.4038 1.084 1.3652 1.4234 1.4223 1.3825 1.0881 1.3852 1.0841 1.4208 1.0835 1.4192 1.0835 1.3817 1.0974 1.0974 1.0912 1.4255 1.4562 1.4564 1.1008 1.0961 1.0909 1.1006 1.0963 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 130.4466 114.6888 114.8645 125.05 118.8578 116.0476 121.6493 119.78 118.5108 122.6713 118.6875 118.6365 120.8165 120.763 118.413 119.6843 119.2651 121.0506 119.0919 115.8953 125.0084 119.0399 125.6213 115.2829 122.8508 118.5896 118.5573 122.3467 119.6468 117.928 121.1826 118.4632 120.3541 121.6264 118.155 120.2079 116.6205 121.6453 121.7338 109.2343 109.3719 111.4365 109.3621 111.4406 105.9202 119.6135 119.5536 118.4136 112.4713 110.9058 109.1816 108.1144 108.3421 107.6794 112.3964 111.022 109.1637 108.1111 108.3448 107.6563 118.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.9195 -164.6087 -162.1918 15.28 -166.6067 16.2484 13.5047 -163.6402 179.4241 2.2807 1.8886 -175.2548 -179.738 1.0627 -2.0416 178.7591 -0.3575 -179.3422 176.821 -2.1637 0.6392 -179.3786 179.8388 -0.179 -1.1398 179.5897 177.8682 -1.4022 0.9996 -179.8017 -178.9823 0.2164 179.4146 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8042 179.7142 -0.3559 0.1529 -178.6584 176.9165 -1.8947 2.255 -178.002 -177.6736 2.0694 -2.4637 177.7936 176.3235 -3.4193 -171.5452 -9.4689 8.1846 170.261 60.9685 -61.3361 179.821 61.8121 -59.3975 -177.8926 -100.4672 138.3232 19.8281 -60.3144 60.9217 179.4473 101.9758 -136.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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10.189424 9.061465 10.369251 9.732928 11.096918 5.152481 4.235004 4.897756 2.853364 4.846186 3.765490 5.843349 2.452602 4.138527 12.738536 12.751211 12.876127 1.456392 2.501951 0.000000 6.589613 7.408264 7.305992 8.698350 8.441005 6.521571 9.682074 9.045115 9.571650 8.614502 10.652760 5.230748 5.108692 4.228994 4.106951 6.089365 2.924872 4.696244 2.806273 2.435945 11.867704 11.820151 12.263915 2.134813 1.100760 3.123029 0.000000 6.506654 7.218869 6.900043 8.608153 7.998209 5.956812 9.523011 9.081604 9.257473 8.038297 10.559147 5.149118 5.110688 4.084058 4.144457 6.125700 2.765421 4.529533 2.764116 2.191126 11.597337 11.714846 11.946072 2.112116 1.096123 3.331939 1.778605 0.000000 6.527448 7.802943 8.234114 8.939932 9.585713 7.646304 10.208262 8.925541 10.507744 10.060107 11.056992 5.213776 4.209691 5.096959 2.911649 4.707305 4.089546 6.054899 2.794300 4.546271 12.833557 12.757520 12.968997 2.133957 3.132795 1.100578 3.426364 4.089471 0.000000 6.475906 7.724160 8.052244 8.931398 9.404902 7.372922 10.178542 8.987900 10.401284 9.818582 11.070587 5.168883 4.098916 5.132969 2.777810 4.551056 4.156105 6.143176 2.775438 4.684742 12.768305 12.838985 12.817332 2.113853 3.326025 1.096272 4.082129 3.949198 1.778542 0.000000 4.582682 5.945654 6.551308 7.018178 7.935970 6.095718 8.335734 6.945895 8.750714 8.533845 9.150214 3.427801 2.124438 3.867114 1.083508 2.419076 3.411217 4.948762 2.179077 4.328026 11.050012 11.048099 11.041106 2.704270 4.144275 2.516523 4.569496 4.674284 2.441219 2.193946 0.000000 7.495745 6.079913 5.638578 5.294777 4.366900 6.493722 3.912167 5.970282 3.269508 4.424531 3.645303 8.619832 9.910457 8.765949 11.073390 10.080513 10.057800 7.984843 11.182527 10.291269 1.091170 1.785874 1.785750 12.453985 12.776064 13.618515 12.616494 12.294614 13.751486 13.665061 12.011475 0.000000 7.556991 8.719443 8.904176 9.981038 10.210936 8.144471 11.173169 10.112095 11.285977 10.523569 12.101681 6.159138 5.306082 5.769769 3.924742 5.933203 4.529219 6.646937 3.348503 4.691427 13.664248 13.690021 13.835368 2.086551 2.546056 1.090730 3.213961 3.396872 1.776682 1.765461 3.588213 14.515436 0.000000 7.579399 8.491222 8.372992 9.836592 9.549668 7.498116 10.867015 10.167888 10.744063 9.680493 11.863467 6.157979 5.765258 5.308652 4.531571 6.657439 3.924249 5.918935 3.348838 3.584832 13.098982 13.147888 13.416301 2.086676 1.090851 2.550939 1.776897 1.765698 3.242476 3.382608 4.697266 13.848333 2.120535 0.000000 1.089695 2.134016 3.445610 2.604795 4.574320 3.829483 3.989589 2.345294 4.809022 5.543490 4.640625 2.130508 2.603915 3.447073 3.982016 2.342136 4.579685 3.836074 4.842338 5.523675 6.826108 6.752862 6.688741 6.197523 7.206503 6.826465 7.251172 7.266759 6.709252 6.683218 4.620366 7.874130 7.896189 8.177482 0.000000 5.648979 4.214223 3.632664 3.698843 2.348705 4.475445 2.456315 4.585400 1.365224 2.533730 2.752684 6.686647 8.007289 6.781034 9.123905 8.261236 8.064347 6.010769 9.190220 8.314744 1.425499 2.092797 2.092832 10.452365 10.785634 11.628114 10.665669 10.303993 11.797138 11.677824 10.083860 2.018916 12.514709 11.854857 6.162618 0.000000 1.5991717 0.1347417 0.1256207 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= 4.00D-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 0.7785 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 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.07135 -0.02871 0.02016 0.02393 -0.01275 -0.00236 -0.01208 -0.00243 0.01869 0.00115 0.00104 -0.02769 0.02236 0.02013 -0.00937 -0.00216 -0.00962 -0.00227 0.01318 0.00090 -0.00042 0.00069 0.00014 0.01570 -0.00226 -0.00006 0.00188 0.00016 0.00229 0.00026 0.00086 0.00025 0.00046 0.00114 -0.01002 0.00916 80.21151 -32.27151 22.66699 26.90380 -14.33192 -10.55784 -13.57612 -10.85327 21.01316 5.15958 4.64684 -31.12960 25.14095 22.63502 -10.53519 -9.63949 -10.81881 -10.12478 14.82096 4.00864 -0.47597 3.10388 0.64244 5.07269 -2.53744 -0.07182 8.38203 0.69953 10.24170 1.15480 3.86178 1.12714 2.03725 5.08589 -44.76965 -5.55113 28.62146 -11.51528 8.08814 9.59994 -5.11398 -3.76730 -4.84430 -3.87272 7.49802 1.84107 1.65811 -11.10781 8.97091 8.07674 -3.75922 -3.43961 -3.86042 -3.61277 5.28849 1.43038 -0.16984 1.10754 0.22924 1.81006 -0.90542 -0.02563 2.99092 0.24961 3.65449 0.41206 1.37798 0.40219 0.72694 1.81477 -15.97492 -1.98078 26.75568 -10.76462 7.56089 8.97414 -4.78061 -3.52171 -4.52851 -3.62026 7.00924 1.72105 1.55002 -10.38372 8.38612 7.55023 -3.51416 -3.21539 -3.60877 -3.37726 4.94374 1.33714 -0.15877 1.03534 0.21429 1.69207 -0.84640 -0.02396 2.79595 0.23334 3.41626 0.38520 1.28815 0.37597 0.67955 1.69647 -14.93355 -1.85166 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 0.659194 -0.069579 0.057538 0.083614 -0.043494 -0.001608 -0.043339 -0.003347 0.119571 -0.002507 -0.002378 -0.072707 0.089253 0.078902 -0.045196 -0.004204 -0.042461 -0.002426 0.114781 -0.002541 -0.001493 -0.000457 -0.001325 0.183146 -0.001828 -0.003055 -0.000503 -0.001648 -0.000839 -0.001612 -0.002611 -0.001102 -0.001278 -0.001432 -0.004212 0.123165 -0.334639 0.048937 -0.065154 -0.049950 0.034146 0.001791 0.030083 -0.004402 -0.079494 0.004164 0.001187 0.048987 -0.049250 -0.068373 0.027599 -0.004139 0.029271 0.000031 -0.064355 0.003550 0.003127 0.001489 0.001644 -0.093907 -0.000654 0.004150 -0.000260 -0.000887 0.001809 0.000756 0.001399 0.002155 0.002706 0.000178 -0.040453 -0.078119 -0.324555 0.020642 0.007616 -0.033663 0.009349 -0.000183 0.013256 0.007749 -0.040077 -0.001657 0.001192 0.023720 -0.040003 -0.010529 0.017597 0.008343 0.013189 0.002395 -0.050426 -0.001009 -0.001635 -0.001031 -0.000319 -0.089239 0.002482 -0.001095 0.000762 0.002535 -0.000970 0.000855 0.001212 -0.001053 -0.001428 0.001254 0.044665 -0.045045 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 0.021682 0.021622 -0.037789 -0.062762 0.017455 0.004503 0.016452 0.000582 -0.039533 0.001112 -0.000746 0.017453 -0.050702 -0.027741 0.008853 0.000128 0.010582 0.003162 -0.021595 0.001215 0.001085 0.001334 0.000443 0.002970 -0.000010 -0.000039 -0.000859 0.000047 -0.001166 0.000421 -0.000400 -0.000264 0.000944 0.000118 0.001952 -0.024975 0.059584 -0.052085 0.103183 0.087524 -0.038970 -0.002947 -0.038759 -0.004684 0.100973 -0.000263 -0.001454 0.042464 -0.070326 -0.096742 0.024302 0.003015 0.025629 0.003244 -0.064189 0.000603 -0.000589 -0.000080 -0.000295 -0.041432 0.001593 -0.000226 0.001401 0.000380 -0.000410 0.000431 0.001155 0.000087 0.000183 -0.000328 -0.002204 0.092184 0.000940 0.019598 -0.027701 -0.033814 0.010918 -0.005643 0.013559 -0.003194 -0.016775 0.000951 0.002738 -0.014046 0.023606 0.015589 -0.006267 0.002092 -0.004366 0.006115 0.005046 0.000034 -0.000747 0.000048 -0.001299 -0.001450 -0.001750 0.002706 -0.001223 -0.000387 0.000922 0.001796 -0.002166 0.000069 0.000560 -0.002096 -0.004399 -0.015007 -0.0248 0.9984 0.0512 -0.059 -0.0526 0.9969 0.9979 0.0217 0.0602 -0.3351 -0.3281 0.6633 -44.971 -44.032 89.003 -16.047 -15.712 31.759 -15.001 -14.688 29.688 1 C 13 0.8889 -0.1858 0.4187 -0.4528 -0.4951 0.7415 -0.0695 0.8487 0.5243 -0.0986 0.0394 0.0593 -13.236 5.282 7.954 -4.723 1.885 2.838 -4.415 1.762 2.653 2 C 13 0.4537 0.8466 -0.2784 -0.4509 0.4875 0.7476 0.7687 -0.2136 0.6029 -0.0763 -0.0727 0.149 -10.238 -9.753 19.991 -3.653 -3.48 7.133 -3.415 -3.253 6.668 3 C 13 -0.4572 0.0442 0.8883 0.3114 0.9435 0.1133 0.8331 -0.3284 0.4451 -0.0804 -0.0747 0.1551 -10.787 -10.027 20.814 -3.849 -3.578 7.427 -3.598 -3.345 6.943 4 C 13 0.8649 -0.1966 0.4619 -0.4934 -0.1634 0.8543 0.0925 0.9668 0.2383 -0.0683 0.0298 0.0385 -9.162 3.994 5.167 -3.269 1.425 1.844 -3.056 1.332 1.724 5 C 13 -0.4522 0.7153 0.5328 0.7732 0.0167 0.6339 0.4445 0.6986 -0.5606 -0.0053 -0.0039 0.0092 -2.806 -2.095 4.901 -1.001 -0.748 1.749 -0.936 -0.699 1.635 6 H 1 0.8674 -0.209 0.4515 0.4729 0.6284 -0.6176 -0.1546 0.7493 0.6439 -0.0675 0.0291 0.0383 -9.055 3.91 5.145 -3.231 1.395 1.836 -3.02 1.304 1.716 7 C 13 0.5988 0.7059 0.3784 0.7306 -0.675 0.103 -0.3281 -0.2148 0.9199 -0.0056 -0.0045 0.0102 -2.999 -2.425 5.424 -1.07 -0.865 1.935 -1.0 -0.809 1.809 8 H 1 -0.4496 -0.5058 0.7362 -0.0947 0.8466 0.5237 0.8882 -0.1658 0.4286 -0.0902 -0.0854 0.1757 -12.107 -11.466 23.573 -4.32 -4.092 8.412 -4.038 -3.825 7.863 9 C 13 0.9139 -0.1934 0.3569 -0.3771 -0.0791 0.9228 0.1503 0.9779 0.1453 -0.0028 -0.0016 0.0045 -1.518 -0.87 2.388 -0.542 -0.311 0.852 -0.506 -0.29 0.797 10 H 1 0.9183 -0.0903 0.3854 0.3232 0.7331 -0.5984 -0.2285 0.6741 0.7024 -0.0029 -0.0014 0.0043 -1.556 -0.735 2.29 -0.555 -0.262 0.817 -0.519 -0.245 0.764 11 H 1 0.9222 -0.1497 -0.3567 0.3864 0.4007 0.8308 -0.0185 0.9039 -0.4274 -0.092 0.0367 0.0553 -12.341 4.924 7.417 -4.403 1.757 2.646 -4.116 1.642 2.474 12 C 13 0.3344 -0.2149 0.9176 0.347 0.9333 0.0921 0.8762 -0.2876 -0.3866 -0.0712 -0.0658 0.1369 -9.549 -8.826 18.375 -3.407 -3.149 6.557 -3.185 -2.944 6.129 13 C 13 0.4373 0.7638 0.4747 0.3365 -0.6285 0.7013 0.834 -0.147 -0.5318 -0.0746 -0.0709 0.1455 -10.006 -9.516 19.522 -3.57 -3.396 6.966 -3.338 -3.174 6.512 14 C 13 0.9372 -0.1254 -0.3254 0.3412 0.523 0.7811 -0.0722 0.843 -0.533 -0.0548 0.024 0.0308 -7.356 3.223 4.133 -2.625 1.15 1.475 -2.454 1.075 1.379 15 C 13 0.841 0.4729 -0.2628 -0.496 0.868 -0.0254 0.216 0.1517 0.9645 -0.0051 -0.0043 0.0093 -2.707 -2.28 4.987 -0.966 -0.813 1.78 -0.903 -0.76 1.664 16 H 1 0.9227 -0.1361 -0.3606 0.3674 0.028 0.9296 0.1164 0.9903 -0.0758 -0.054 0.0232 0.0308 -7.251 3.112 4.14 -2.587 1.11 1.477 -2.419 1.038 1.381 17 C 13 -0.3208 0.7984 -0.5096 0.8751 0.044 -0.4819 0.3623 0.6005 0.7128 -0.0051 -0.0041 0.0092 -2.744 -2.163 4.907 -0.979 -0.772 1.751 -0.915 -0.721 1.637 18 H 1 0.3388 0.3234 0.8835 -0.0087 0.9401 -0.3408 0.9408 -0.1078 -0.3214 -0.0732 -0.066 0.1392 -9.822 -8.854 18.677 -3.505 -3.159 6.664 -3.276 -2.954 6.23 19 C 13 0.9413 -0.1744 -0.2891 0.2783 -0.0844 0.9568 0.1912 0.9811 0.0309 -0.003 -8.0E-4 0.0038 -1.575 -0.446 2.021 -0.562 -0.159 0.721 -0.525 -0.149 0.674 20 H 1 0.6964 -0.0417 0.7165 0.6807 -0.2781 -0.6777 0.2275 0.9596 -0.1653 -0.0022 -0.0013 0.0035 -0.29 -0.181 0.471 -0.104 -0.065 0.168 -0.097 -0.06 0.157 21 C 13 0.7685 -0.3918 0.5059 -0.4519 0.2275 0.8626 0.4531 0.8915 0.0022 -0.0012 -0.001 0.0022 -0.635 -0.521 1.156 -0.226 -0.186 0.412 -0.212 -0.174 0.386 22 H 1 0.9792 -0.0594 0.1942 -0.1455 0.4619 0.8749 0.1417 0.8849 -0.4436 -0.0014 -0.001 0.0024 -0.753 -0.51 1.263 -0.269 -0.182 0.451 -0.251 -0.17 0.421 23 H 1 0.1263 0.4524 0.8828 -0.0764 0.8917 -0.4461 0.9891 0.0111 -0.1472 -0.0959 -0.0934 0.1893 -3.699 -3.604 7.303 -1.32 -1.286 2.606 -1.234 -1.202 2.436 24 N 14 0.8488 -0.3552 -0.3916 0.4601 0.8611 0.2162 0.2604 -0.3637 0.8944 -0.0026 -0.0011 0.0037 -0.343 -0.147 0.491 -0.123 -0.053 0.175 -0.115 -0.049 0.164 25 C 13 0.9757 -0.0721 0.2071 -0.2188 -0.3838 0.8971 -0.0148 0.9206 0.3902 -0.0031 -0.0022 0.0053 -0.416 -0.295 0.711 -0.148 -0.105 0.254 -0.139 -0.098 0.237 26 C 13 0.8657 0.1326 -0.4826 0.1337 0.8679 0.4783 0.4823 -0.4786 0.7337 -0.0014 -0.0011 0.0025 -0.755 -0.569 1.324 -0.269 -0.203 0.472 -0.252 -0.19 0.442 27 H 1 0.9895 -0.1057 -0.0986 0.1153 0.9885 0.098 0.0871 -0.1084 0.9903 -0.0017 -9.0E-4 0.0026 -0.902 -0.491 1.393 -0.322 -0.175 0.497 -0.301 -0.164 0.465 28 H 1 0.7775 0.1069 0.6198 -0.5268 -0.4275 0.7347 -0.3435 0.8977 0.276 -0.0013 -0.0012 0.0025 -0.708 -0.647 1.354 -0.252 -0.231 0.483 -0.236 -0.216 0.452 29 H 1 0.9903 -0.0979 -0.0983 0.0016 0.7166 -0.6975 0.1387 0.6906 0.7098 -0.0017 -0.001 0.0027 -0.905 -0.528 1.433 -0.323 -0.189 0.511 -0.302 -0.176 0.478 30 H 1 0.9533 -0.0599 -0.296 0.2479 0.715 0.6536 -0.1725 0.6965 -0.6965 -0.0029 -7.0E-4 0.0037 -1.571 -0.384 1.955 -0.561 -0.137 0.698 -0.524 -0.128 0.652 31 H 1 0.8185 0.0763 -0.5694 0.569 0.0297 0.8218 -0.0796 0.9966 0.0191 -0.0012 -0.001 0.0022 -0.634 -0.528 1.162 -0.226 -0.188 0.415 -0.211 -0.176 0.388 32 H 1 -0.66 0.0477 0.7498 0.7186 -0.2511 0.6485 0.2192 0.9668 0.1314 -0.0016 -0.0014 0.003 -0.829 -0.77 1.599 -0.296 -0.275 0.57 -0.276 -0.257 0.533 33 H 1 0.7197 0.5141 0.4667 0.6901 -0.6034 -0.3995 -0.0762 -0.6096 0.789 -0.0016 -0.0013 0.0029 -0.833 -0.717 1.55 -0.297 -0.256 0.553 -0.278 -0.239 0.517 34 H 1 -0.0502 0.9975 0.0501 0.9976 0.0478 0.0493 -0.0468 -0.0524 0.9975 -0.0408 -0.0042 0.045 -21.754 -2.255 24.009 -7.762 -0.805 8.567 -7.256 -0.752 8.009 35 H 1 -2.99971994e-01 8.97948988e-01 -2.68575489e-02 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 0.000455952 0.002504158 -0.006100525 -0.000444722 -0.002347225 -0.001251185 -0.002771518 0.004086998 0.003591925 -0.001427373 0.003839735 0.002674176 0.001546961 -0.019386518 -0.006237835 -0.000501559 0.000237331 -0.001296937 0.000748494 -0.004227240 -0.009458805 0.000430651 -0.000758306 0.000379548 -0.008872915 -0.000442792 0.022213410 -0.000618950 -0.003226844 -0.002938028 0.000470957 -0.000636529 0.000810429 0.000204899 -0.001981165 0.000315981 0.000133696 0.000043319 0.001688368 0.001850992 -0.001932699 -0.000182557 0.000746585 0.000565348 -0.000926743 -0.000325502 0.000680934 0.000440060 -0.000376321 0.002233052 0.000441447 0.000415660 -0.000534822 -0.001158556 -0.003462309 -0.005552225 0.002181036 0.000058919 -0.000175555 -0.000678862 -0.001000780 0.014182744 0.002103241 0.002480915 0.005415190 -0.001246762 0.001386669 -0.000430052 0.002521360 0.003610185 0.006886860 -0.002600932 -0.001390221 -0.005221354 0.004495010 -0.002304983 -0.006212624 -0.000433991 -0.000067564 0.000227881 -0.000769545 0.001119216 -0.000302352 -0.000546579 0.000400725 0.000550979 -0.000393270 0.000896901 0.000128885 0.000625200 -0.000313485 0.000136373 0.000667387 0.001686276 0.004948126 -0.004738940 0.000972798 0.001611749 0.000273877 -0.000411974 0.001821502 -0.000780483 0.000233267 -0.000220268 0.001132862 0.004439460 0.003487405 -0.004814780 0.022213410 0.004123598 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7787 0.7789 0.7795 0.7798 0.7801 0.7801 0.7800 0.7800 0.7799 0.7799 0.7797 0.7797 0.7797 0.7795 0.7793 0.7794 0.7796 0.7793 0.7796 0.7804 0.7803 0.7804 0.7805 0.7798 0.7810 0.7797 0.7810 0.7797 0.7809 0.7797 0.7808 0.7797 0.7807 0.7797 0.7807 0.7796 0.7806 0.7796 0.7806 0.7796 0.7805 0.7795 0.7805 0.7795 0.7804 0.7795 0.7804 0.7794 0.7804 0.7794 0.7803 0.7793 0.7803 0.7793 0.7802 0.7793 0.7802 0.7792 0.7802 0.7792 0.7801 0.7792 0.7801 0.7792 0.7801 0.7791 0.7801 0.7791 0.7800 0.7791 0.7800 0.7790 0.7800 0.7790 0.7800 0.7790 0.7799 0.7790 0.7799 0.7790 0.7799 0.7789 0.7799 0.7789 0.7799 0.7789 0.7798 0.7789 0.7798 0.7789 0.7798 0.7794 0.7794 0.7792 0.7793 0.7794 0.7793 0.7792 0.7792 0.7790 0.7789 0.7789 0.7789 0.7789 open 1 1 1 -750.508470287316 -750.508478669146 -0.000008381830 -750.508478756314 -0.000000087168 -750.508478763876 -0.000000007562 -750.508478768280 -0.000000004404 -750.508478768383 -0.000000000104 -750.508478768441 -0.000000000057 -750.508478768 7 0.7789 7.432399116164e+02 -4.085681886031e+03 1.419962407206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2221345270. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 3296048647 LenX= 3296048647 LenY= 3295954570 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. 0.7789 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.06566 -0.02730 0.01847 0.02276 -0.01278 -0.00245 -0.01294 -0.00265 0.01765 0.00110 0.00103 -0.02690 0.02033 0.01895 -0.01180 -0.00239 -0.01129 -0.00255 0.01416 0.00085 -0.00082 0.00065 0.00063 0.01646 -0.00193 -0.00176 0.00208 0.00127 0.00199 0.00148 0.00092 -0.00007 0.00002 0.00004 -0.00907 0.00841 73.81263 -30.68540 20.76531 25.58388 -14.36354 -10.94237 -14.55126 -11.83727 19.84436 4.90358 4.61882 -30.23773 22.85048 21.30361 -13.26162 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26 27 28 29 30 31 32 33 34 35 36 0.025647 0.010773 -0.028436 -0.045223 0.011414 0.004152 0.008558 -0.000160 -0.026356 0.000961 -0.000666 0.009331 -0.037432 -0.024177 0.004776 -0.000522 0.007987 0.002247 -0.014681 0.000740 0.001180 0.001464 -0.000101 -0.002616 -0.000257 0.000342 -0.000484 0.000223 -0.000761 0.001077 -0.000031 0.000290 0.000177 -0.000230 0.001713 -0.022709 0.105423 -0.046315 0.096604 0.087085 -0.033658 -0.002880 -0.033803 -0.003759 0.085947 -0.000549 -0.001212 0.017937 -0.031588 -0.062442 0.009177 0.000136 0.011255 0.002266 -0.024317 0.000457 -0.000690 -0.000487 -0.000014 -0.041023 0.001133 0.000458 0.001617 -0.000369 -0.000715 0.000906 0.000361 0.000101 -0.000038 0.000239 -0.005000 0.086541 0.002712 0.013013 -0.015849 -0.018683 0.005363 -0.006298 0.007727 -0.001834 -0.007688 -0.000206 0.002794 -0.009249 0.006175 0.006112 -0.004127 0.000931 -0.001367 0.007785 -0.000392 0.000519 -0.001211 -0.000546 -0.001252 -0.000474 -0.001954 0.002915 -0.001188 -0.000775 0.001624 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0.1538 -10.558 -10.08 20.637 -3.767 -3.597 7.364 -3.522 -3.362 6.884 13 C 13 0.2704 0.6772 0.6843 -0.1133 0.7283 -0.6759 0.9561 -0.1052 -0.2737 -0.0802 -0.0787 0.1589 -10.766 -10.555 21.321 -3.842 -3.766 7.608 -3.591 -3.521 7.112 14 C 13 0.9933 -0.0541 -0.1021 0.1151 0.5396 0.834 -0.0099 0.8402 -0.5422 -0.0627 0.0274 0.0353 -8.413 3.672 4.741 -3.002 1.31 1.692 -2.806 1.225 1.581 15 C 13 0.3167 0.9467 -0.0587 0.9485 -0.3166 0.0118 0.0074 0.0595 0.9982 -0.0059 -0.0041 0.0099 -3.122 -2.182 5.303 -1.114 -0.778 1.892 -1.041 -0.728 1.769 16 H 1 0.9842 -0.0956 -0.1492 0.1516 0.0186 0.9883 0.0917 0.9952 -0.0328 -0.054 0.0228 0.0311 -7.244 3.064 4.18 -2.585 1.093 1.491 -2.416 1.022 1.394 17 C 13 -0.1086 0.7767 -0.6205 0.9672 -0.0617 -0.2465 0.2297 0.6269 0.7445 -0.0063 -0.0039 0.0103 -3.38 -2.098 5.478 -1.206 -0.749 1.955 -1.127 -0.7 1.827 18 H 1 0.1231 0.2825 0.9513 0.0328 0.9569 -0.2884 0.9918 -0.0668 -0.1086 -0.0775 -0.0702 0.1477 -10.4 -9.416 19.817 -3.711 -3.36 7.071 -3.469 -3.141 6.61 19 C 13 0.9781 -0.0945 -0.1852 0.171 -0.1409 0.9751 0.1183 0.9855 0.1216 -0.003 -8.0E-4 0.0038 -1.591 -0.443 2.035 -0.568 -0.158 0.726 -0.531 -0.148 0.679 20 H 1 0.9266 -0.1183 0.3569 -0.303 0.3271 0.8951 0.2226 0.9376 -0.2672 -0.0025 -0.0013 0.0037 -0.331 -0.172 0.503 -0.118 -0.061 0.18 -0.11 -0.057 0.168 21 C 13 0.7297 -0.2499 0.6365 -0.4967 0.446 0.7446 0.4699 0.8595 -0.2013 -0.0014 -0.001 0.0024 -0.739 -0.556 1.295 -0.264 -0.198 0.462 -0.247 -0.185 0.432 22 H 1 0.9892 0.077 0.1248 -0.1449 0.3807 0.9133 -0.0228 0.9215 -0.3878 -0.0014 -0.001 0.0025 -0.752 -0.556 1.308 -0.268 -0.198 0.467 -0.251 -0.186 0.436 23 H 1 0.1384 0.267 0.9537 -0.0294 0.9637 -0.2655 0.9899 -0.0087 -0.1413 -0.0989 -0.0957 0.1946 -3.816 -3.69 7.506 -1.362 -1.317 2.678 -1.273 -1.231 2.504 24 N 14 0.9857 -0.0294 -0.1659 0.0829 0.942 0.3252 0.1467 -0.3343 0.931 -0.0032 -0.0015 0.0047 -0.432 -0.203 0.636 -0.154 -0.073 0.227 -0.144 -0.068 0.212 25 C 13 0.9876 0.0194 -0.1558 0.1415 -0.5395 0.83 0.068 0.8417 0.5356 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0.423 32 H 1 0.2232 -0.1776 0.9584 0.974 0.0027 -0.2263 0.0376 0.9841 0.1736 -0.0017 -0.0014 0.0031 -0.903 -0.735 1.638 -0.322 -0.262 0.585 -0.301 -0.245 0.547 33 H 1 0.0058 0.7249 0.6888 0.9972 0.0472 -0.0581 0.0746 -0.6872 0.7226 -0.0017 -0.0014 0.0031 -0.901 -0.74 1.641 -0.322 -0.264 0.586 -0.301 -0.247 0.547 34 H 1 -0.0474 0.9984 0.0312 0.9929 0.0437 0.1111 -0.1095 -0.0363 0.9933 -0.037 -0.0047 0.0417 -19.743 -2.506 22.249 -7.045 -0.894 7.939 -6.586 -0.836 7.422 35 H 1 PT169606.800S 2024-07-11T20:37:41.000 -10.21321 -10.21318 -10.19259 -10.19008 -10.18902 -10.18780 -10.18733 -10.18632 -10.18573 -10.18543 -10.18541 -10.18189 -10.18158 -1.06403 -0.94883 -0.85594 -0.84165 -0.78267 -0.75203 -0.74789 -0.74190 -0.71848 -0.70889 -0.67510 -0.63141 -0.61223 -0.59772 -0.58233 -0.56007 -0.53006 -0.52180 -0.48886 -0.48550 -0.46881 -0.46633 -0.46389 -0.45496 -0.43899 -0.43595 -0.42077 -0.41688 -0.41087 -0.41058 -0.40431 -0.39182 -0.38190 -0.37919 -0.37523 -0.36798 -0.36267 -0.34735 -0.33342 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2.12404 2.13550 2.14977 2.15426 2.15575 2.15817 2.21304 2.23058 2.23369 2.24822 2.25451 2.29051 2.30382 2.31367 2.31854 2.32390 2.33761 2.35376 2.37526 2.39751 2.41003 2.44376 2.51099 2.51951 2.54944 2.56020 2.56429 2.58524 2.59746 2.63006 2.65224 2.66251 2.67090 2.68030 2.69627 2.72617 2.77317 2.80687 2.82144 2.84815 2.89685 2.92050 2.94834 2.98806 2.99575 3.11765 3.18672 3.25199 3.41806 3.42860 4.04623 4.05028 4.08331 4.10214 4.12023 4.12782 4.14887 4.20001 4.25433 4.27340 4.31521 4.34006 4.34293 4.36279 4.44538 4.54314 4.72517 4.80269 -2.91525169e-01 9.88660156e-01 -1.61926367e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7410 2.5129 -0.0412 2.6202 -111.2914 -57.0528 -98.2894 3.8048 -0.6048 -9.3838 -22.4135 31.8251 -9.4116 3.8048 -0.6048 -9.3838 1.3279 13.9676 -0.2800 -25.0295 -6.3566 -3.5563 -0.3158 19.3501 5.4320 8.2435 -189.8965 -7217.1080 -885.8762 -16.9940 25.2979 137.4066 -195.9436 14.8593 6.5172 -1729.2963 -191.5096 -1720.5439 14.9059 19.7852 0.5966 0 -750.5084788 0.778867 0. 0.75073 7.725E-9 1.072E-5 -16.6638837,23.6611589,-6.9972752,2.8287918,-0.4496291,-6.9765921 C01 [X(C16H18N1O1)] -0.2915252 0.9886602 -0.0161926 -0.000003510 -0.000023610 -0.000002224 0.000012346 0.000029530 -0.000005079 -0.000011064 0.000007399 0.000009719 0.000001182 -0.000029647 -0.000003013 -0.000001730 -0.000019283 0.000005319 -0.000000652 -0.000008972 -0.000004728 -0.000000107 0.000017986 0.000007208 0.000004548 -0.000000543 0.000001568 0.000005396 -0.000013614 -0.000021938 -0.000004376 0.000004819 -0.000004230 0.000002999 -0.000004084 0.000000765 0.000007557 0.000017881 -0.000014576 0.000001385 -0.000001657 0.000003581 -0.000002402 -0.000013860 0.000013807 0.000001192 0.000008832 -0.000008022 0.000007225 -0.000000213 -0.000001208 -0.000003556 0.000030870 0.000013201 -0.000001570 0.000007007 -0.000003159 -0.000009724 -0.000051823 0.000004090 0.000001326 0.000001753 -0.000005378 -0.000000602 -0.000008079 0.000008923 0.000001294 0.000001711 -0.000002964 -0.000001214 0.000004419 -0.000003333 -0.000007656 0.000024920 -0.000010729 -0.000004747 -0.000013932 0.000003093 -0.000004425 0.000003580 -0.000001469 -0.000003390 -0.000000120 0.000009003 -0.000002467 0.000002076 0.000001769 0.000005065 -0.000011452 0.000001481 0.000006017 0.000000432 0.000006363 0.000013880 0.000000137 -0.000000626 -0.000001641 0.000003164 -0.000003599 0.000004677 0.000003586 -0.000002490 -0.000002213 0.000005015 0.000006790 0.000000832 -0.000000537 -0.000000352 -0.000009876 0.000026309 0.000002438 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:-.1206,-.4168,1.3467;-.0296,-1.6933,.6969;.4852,-1.9092,-.6132;-.4292,-2.8546,1.4089;.551,-3.1762,-1.1684;.8796,-1.0746,-1.1809;-.3693,-4.1303,.8586;-.8097,-2.7411,2.4215;.1149,-4.3018,-.4479;.9562,-3.3257,-2.1651;-.6983,-4.978,1.4487;-.0748,.9047,.8049;.0998,2.0078,1.6874;-.2468,1.2446,-.5655;.1545,3.3178,1.2489;.2035,1.811,2.7525;-.1979,2.5534,-1.0163;-.4764,.4677,-1.2859;.0316,3.6377,-.1299;-.36,2.737,-2.0718;-.1996,-6.6753,-.4038;-1.2631,-6.6279,-.137;.3941,-6.8386,.5046;.1255,4.9396,-.5831;-.1891,5.2423,-1.9723;.1478,6.0346,.3768;-1.2332,5.0057,-2.2285;.4638,4.6827,-2.6521;-.7625,6.0695,.9944;1.0114,5.9524,1.0471;.2929,4.1027,1.9829;-.0367,-7.5028,-1.0961;.2347,6.9799,-.1603;-.0234,6.3051,-2.1539;-.2465,-.4645,2.4281;.2171,-5.4999,-1.0943; Gaussian 09 GINC-KIMIK2204 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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:-.1206,-.4168,1.3467;-.0296,-1.6933,.6969;.4852,-1.9092,-.6132;-.4292,-2.8546,1.4089;.551,-3.1762,-1.1684;.8796,-1.0746,-1.1809;-.3693,-4.1303,.8586;-.8097,-2.7411,2.4215;.1149,-4.3018,-.4479;.9562,-3.3257,-2.1651;-.6984,-4.978,1.4487;-.0748,.9047,.8049;.0998,2.0078,1.6874;-.2468,1.2446,-.5655;.1545,3.3178,1.2489;.2035,1.811,2.7525;-.1979,2.5534,-1.0163;-.4764,.4677,-1.2859;.0316,3.6377,-.1299;-.36,2.737,-2.0718;-.1996,-6.6753,-.4038;-1.2631,-6.6279,-.137;.3941,-6.8386,.5046;.1255,4.9396,-.5831;-.1891,5.2423,-1.9723;.1478,6.0346,.3768;-1.2332,5.0057,-2.2285;.4638,4.6827,-2.6521;-.7625,6.0695,.9944;1.0114,5.9524,1.0471;.2929,4.1027,1.9829;-.0367,-7.5028,-1.0961;.2347,6.9799,-.1603;-.0234,6.3051,-2.1539;-.2465,-.4645,2.4281;.2171,-5.4999,-1.0943; 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-62082.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 1.4353 1.429 1.0897 1.4241 1.4196 1.3849 1.0837 1.3906 1.0876 1.4058 1.0862 1.4038 1.084 1.3652 1.4234 1.4223 1.3825 1.0881 1.3852 1.0841 1.4208 1.0835 1.4192 1.0835 1.3817 1.0974 1.0974 1.0912 1.4255 1.4562 1.4564 1.1008 1.0961 1.0909 1.1006 1.0963 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 130.4466 114.6888 114.8645 125.05 118.8578 116.0476 121.6493 119.78 118.5108 122.6713 118.6875 118.6365 120.8165 120.763 118.413 119.6843 119.2651 121.0506 119.0919 115.8953 125.0084 119.0399 125.6213 115.2829 122.8508 118.5896 118.5573 122.3467 119.6468 117.928 121.1826 118.4632 120.3541 121.6264 118.155 120.2079 116.6205 121.6453 121.7338 109.2343 109.3719 111.4365 109.3621 111.4406 105.9202 119.6135 119.5536 118.4136 112.4713 110.9058 109.1816 108.1144 108.3421 107.6794 112.3964 111.022 109.1637 108.1111 108.3448 107.6563 118.1864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17.9195 -164.6087 -162.1918 15.28 -166.6067 16.2484 13.5047 -163.6402 179.4241 2.2807 1.8886 -175.2548 -179.738 1.0627 -2.0416 178.7591 -0.3575 -179.3422 176.821 -2.1637 0.6392 -179.3786 179.8388 -0.179 -1.1398 179.5897 177.8682 -1.4022 0.9996 -179.8017 -178.9823 0.2164 179.4146 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8042 179.7142 -0.3559 0.1529 -178.6584 176.9165 -1.8947 2.255 -178.002 -177.6736 2.0694 -2.4637 177.7936 176.3235 -3.4193 -171.5452 -9.4689 8.1846 170.261 60.9685 -61.3361 179.821 61.8121 -59.3975 -177.8926 -100.4672 138.3232 19.8281 -60.3144 60.9217 179.4473 101.9758 -136.7881 -18.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00169 0.00395 0.00497 0.00677 0.01046 0.01273 0.01340 0.01396 0.01567 0.01629 0.01698 0.01756 0.01825 0.01936 0.02073 0.02098 0.02146 0.02249 0.02404 0.02438 0.02482 0.02541 0.02594 0.02662 0.02743 0.02914 0.06414 0.06427 0.06507 0.06577 0.09011 0.09023 0.11257 0.11834 0.11937 0.12113 0.12274 0.12366 0.12859 0.12902 0.13200 0.13323 0.13453 0.13661 0.16531 0.16999 0.17226 0.17263 0.18200 0.18297 0.18565 0.18671 0.18853 0.18928 0.19299 0.19524 0.19805 0.20214 0.20929 0.21846 0.24106 0.27543 0.28397 0.29756 0.31884 0.32083 0.32326 0.32959 0.33127 0.33228 0.33292 0.33430 0.34688 0.34813 0.34919 0.35241 0.35549 0.35635 0.35756 0.35879 0.36128 0.36345 0.36535 0.36759 0.36766 0.37366 0.37539 0.39201 0.39392 0.40725 0.41177 0.41670 0.43049 0.44194 0.45246 0.50040 0.50352 0.50933 0.53169 0.53350 0.54522 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00073274 0.00000027 0.00000015 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 2.71229 2.70046 2.05922 2.69116 2.68274 2.61702 2.04788 2.62790 2.05526 2.65655 2.05265 2.65280 2.04846 2.57990 2.68985 2.68777 2.61260 2.05617 2.61756 2.04861 2.68483 2.04753 2.68190 2.04757 2.61104 2.07380 2.07376 2.06201 2.69380 2.75177 2.75218 2.08013 2.07137 2.06141 2.07979 2.07165 2.06118 2.27672 2.00170 2.00476 2.18253 2.07446 2.02541 2.12318 2.09056 2.06840 2.14102 2.07149 2.07060 2.10864 2.10771 2.06670 2.08888 2.08157 2.11273 2.07855 2.02275 2.18181 2.07764 2.19250 2.01207 2.14415 2.06978 2.06922 2.13535 2.08823 2.05823 2.11504 2.06757 2.10058 2.12278 2.06219 2.09802 2.03541 2.12311 2.12466 1.90650 1.90890 1.94493 1.90873 1.94500 1.84866 2.08765 2.08660 2.06671 1.96300 1.93567 1.90558 1.88695 1.89093 1.87936 1.96169 1.93770 1.90527 1.88690 1.89097 1.87896 2.06274 0.31275 -2.87296 -2.83078 0.26669 -2.90784 0.28359 0.23570 -2.85606 3.13154 0.03981 0.03296 -3.05877 -3.13702 0.01855 -0.03563 3.11994 -0.00624 -3.13011 3.08611 -0.03776 0.01116 -3.13075 3.13878 -0.00312 -0.01989 3.13443 3.10439 -0.02447 0.01745 -3.13813 -3.12383 0.00378 3.13138 0.00337 -3.14093 0.01030 -0.04413 3.10709 3.13380 0.04963 0.04039 -3.04378 0.00464 -3.13818 3.13660 -0.00621 0.00267 -3.11818 3.08778 -0.03307 0.03936 -3.10672 -3.10099 0.03612 -0.04300 3.10308 3.07743 -0.05968 -2.99403 -0.16526 0.14285 2.97161 1.06410 -1.07052 3.13847 1.07883 -1.03668 -3.10481 -1.75348 2.41419 0.34606 -1.05269 1.06328 3.13195 1.77981 -2.38740 -0.31874 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00008 0.00000 -0.00002 0.00008 0.00002 -0.00001 -0.00006 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00007 -0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00009 0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00002 0.00006 -0.00009 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00007 0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00009 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00068 -0.00071 -0.00042 -0.00045 0.00060 0.00055 0.00034 0.00029 -0.00012 -0.00004 -0.00010 -0.00001 0.00010 0.00005 0.00008 0.00003 0.00006 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00078 -0.00079 0.00009 0.00019 0.00013 0.00024 -0.00016 -0.00016 -0.00020 -0.00021 0.00013 0.00028 0.00002 0.00017 0.00002 -0.00012 0.00003 -0.00011 -0.00030 -0.00027 -0.00045 -0.00042 0.00023 0.00020 0.00038 0.00035 -0.00001 -0.00035 0.00003 -0.00032 0.00077 0.00077 0.00075 -0.00037 -0.00040 -0.00039 -0.00001 -0.00005 -0.00004 0.00049 0.00042 0.00043 0.00013 0.00006 0.00008 -0.00010 0.00008 0.00000 -0.00002 0.00008 0.00002 -0.00001 -0.00006 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00007 -0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00009 0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00002 0.00006 -0.00009 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00007 0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00009 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00068 -0.00071 -0.00042 -0.00045 0.00060 0.00055 0.00034 0.00029 -0.00012 -0.00004 -0.00010 -0.00001 0.00010 0.00005 0.00008 0.00003 0.00006 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00078 -0.00079 0.00009 0.00019 0.00013 0.00024 -0.00016 -0.00016 -0.00020 -0.00021 0.00013 0.00028 0.00002 0.00017 0.00002 -0.00012 0.00003 -0.00011 -0.00030 -0.00027 -0.00045 -0.00042 0.00023 0.00020 0.00038 0.00035 -0.00001 -0.00035 0.00003 -0.00032 0.00077 0.00077 0.00075 -0.00037 -0.00040 -0.00039 -0.00001 -0.00005 -0.00004 0.00049 0.00042 0.00043 0.00013 0.00006 0.00008 2.71220 2.70054 2.05922 2.69115 2.68282 2.61704 2.04786 2.62783 2.05527 2.65651 2.05265 2.65284 2.04847 2.57982 2.68984 2.68772 2.61260 2.05616 2.61761 2.04861 2.68480 2.04753 2.68181 2.04758 2.61111 2.07379 2.07375 2.06201 2.69383 2.75173 2.75218 2.08013 2.07137 2.06142 2.07978 2.07168 2.06119 2.27679 2.00168 2.00472 2.18261 2.07444 2.02536 2.12320 2.09062 2.06832 2.14104 2.07146 2.07060 2.10867 2.10765 2.06674 2.08890 2.08157 2.11271 2.07852 2.02278 2.18181 2.07757 2.19253 2.01210 2.14414 2.06979 2.06922 2.13533 2.08830 2.05818 2.11501 2.06759 2.10059 2.12276 2.06220 2.09804 2.03548 2.12306 2.12464 1.90652 1.90891 1.94491 1.90877 1.94498 1.84863 2.08759 2.08656 2.06672 1.96297 1.93569 1.90554 1.88699 1.89094 1.87937 1.96160 1.93774 1.90528 1.88686 1.89106 1.87894 2.06273 0.31207 -2.87368 -2.83120 0.26624 -2.90724 0.28414 0.23604 -2.85577 3.13142 0.03977 0.03287 -3.05878 -3.13692 0.01860 -0.03556 3.11996 -0.00618 -3.13008 3.08608 -0.03781 0.01114 -3.13079 3.13881 -0.00311 -0.01989 3.13443 3.10441 -0.02445 0.01742 -3.13815 -3.12384 0.00378 3.13060 0.00258 -3.14084 0.01049 -0.04401 3.10733 3.13364 0.04946 0.04019 -3.04399 0.00477 -3.13790 3.13662 -0.00604 0.00269 -3.11830 3.08781 -0.03318 0.03905 -3.10699 -3.10144 0.03569 -0.04277 3.10328 3.07780 -0.05933 -2.99403 -0.16562 0.14288 2.97129 1.06487 -1.06974 3.13922 1.07846 -1.03708 -3.10521 -1.75350 2.41415 0.34602 -1.05220 1.06370 3.13238 1.77995 -2.38734 -0.31866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003155 0.000733 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.626678e-08 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 -0.0298154685 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.435283 0.000000 2.536887 1.424102 0.000000 2.458103 1.419646 2.412262 0.000000 3.793622 2.452676 1.384868 2.776133 0.000000 2.796767 2.176112 1.083690 3.404198 2.127193 0.000000 3.753735 2.465895 2.798138 1.390623 2.421967 3.880267 0.000000 2.651890 2.163471 3.402655 1.087598 3.863673 4.313677 2.136909 0.000000 4.285947 2.852305 2.426680 2.416195 1.405787 3.396577 1.403803 3.394638 0.000000 4.685531 3.439120 2.153264 3.861961 1.086215 2.458056 3.398053 4.949381 2.146917 0.000000 4.598805 3.435366 3.881950 2.140727 3.414143 4.963963 1.084000 2.441789 2.171522 4.304261 0.000000 1.429023 2.600642 3.200436 3.824041 4.575973 2.961697 5.043932 4.055337 5.358450 5.270676 5.950616 0.000000 2.458244 3.833477 4.558968 4.899000 5.935738 4.282067 6.211512 4.890588 6.661074 6.634833 7.035255 1.423409 0.000000 2.536262 3.204951 3.237960 4.553559 4.532474 2.650647 5.561675 5.012424 5.559358 4.989319 6.555987 1.422306 2.403819 0.000000 3.745924 5.044711 5.558614 6.201990 6.940637 5.071725 7.476660 6.246166 7.806276 7.512239 8.341873 2.464240 1.382531 2.784130 0.000000 2.654118 4.069411 5.024728 4.896316 6.353516 4.925003 6.262151 4.675273 6.900490 7.150906 6.971668 2.166169 1.088077 3.396040 2.129209 0.000000 3.796282 4.582309 4.532544 5.931425 5.780357 3.788187 6.943806 6.342261 6.885802 6.100463 7.940299 2.459634 2.774247 1.385156 2.416530 3.862162 0.000000 2.799943 2.966617 2.650782 4.278079 3.787778 2.056256 5.074620 4.914473 4.878472 4.149096 6.097749 2.173380 3.397735 1.084079 3.866055 4.309975 2.121434 0.000000 4.317671 5.395057 5.586382 6.688090 6.912155 4.901979 7.840904 6.921450 7.946278 7.313419 8.789478 2.890356 2.442123 2.448355 1.420753 3.416812 1.419200 3.412266 0.000000 4.657239 5.234706 4.942582 6.586833 6.050815 4.105921 7.466405 7.099384 7.239273 6.204664 8.487013 3.422505 3.856788 2.123456 3.410125 4.944585 1.083526 2.404377 2.176132 0.000000 6.499184 5.104963 4.819552 4.235082 3.659434 5.756401 2.845904 4.881769 2.394651 3.956970 2.561448 7.676770 8.936316 7.921621 10.134962 9.063221 9.248971 7.202527 10.319201 9.560285 0.000000 6.487303 5.154360 5.054627 4.162069 4.033472 6.043181 2.833380 4.675292 2.721458 4.465740 2.356999 7.683743 8.930891 7.949358 10.141341 9.039681 9.284628 7.230932 10.346944 9.605257 1.097408 0.000000 6.497189 5.166278 5.055319 4.167421 4.029428 6.024936 2.835955 4.681072 2.724047 4.447824 2.355065 7.763281 8.929892 8.178793 10.186374 8.938950 9.532699 7.572621 10.501714 9.944742 1.097389 1.789420 0.000000 5.698707 6.757006 6.858288 8.063829 8.147984 6.090657 9.197063 8.300302 9.242335 8.456214 10.157015 4.271590 3.708316 3.713758 2.446939 4.573901 2.446631 4.566611 1.381702 2.702397 11.620770 11.659066 11.831295 0.000000 6.560917 7.433171 7.310649 8.777823 8.489117 6.455329 9.792437 9.133729 9.669807 8.646351 10.789646 5.151701 4.892786 4.238419 3.768053 5.852515 2.853794 4.832236 2.453157 2.513050 12.020330 12.059163 12.345920 1.456171 0.000000 6.529366 7.736514 8.012360 8.967500 9.348217 7.314526 10.189424 9.061465 10.369251 9.732928 11.096918 5.152481 4.235004 4.897756 2.853364 4.846186 3.765490 5.843349 2.452602 4.138527 12.738536 12.751211 12.876127 1.456392 2.501951 0.000000 6.589613 7.408264 7.305992 8.698350 8.441005 6.521571 9.682074 9.045115 9.571650 8.614502 10.652760 5.230748 5.108692 4.228994 4.106951 6.089365 2.924872 4.696244 2.806273 2.435945 11.867704 11.820151 12.263915 2.134813 1.100760 3.123029 0.000000 6.506654 7.218869 6.900043 8.608153 7.998209 5.956812 9.523011 9.081604 9.257473 8.038297 10.559147 5.149118 5.110688 4.084058 4.144457 6.125700 2.765421 4.529533 2.764116 2.191126 11.597337 11.714846 11.946072 2.112116 1.096123 3.331939 1.778605 0.000000 6.527448 7.802943 8.234114 8.939932 9.585713 7.646304 10.208262 8.925541 10.507744 10.060107 11.056992 5.213776 4.209691 5.096959 2.911649 4.707305 4.089546 6.054899 2.794300 4.546271 12.833557 12.757520 12.968997 2.133957 3.132795 1.100578 3.426364 4.089471 0.000000 6.475906 7.724160 8.052244 8.931398 9.404902 7.372922 10.178542 8.987900 10.401284 9.818582 11.070587 5.168883 4.098916 5.132969 2.777810 4.551056 4.156105 6.143176 2.775438 4.684742 12.768305 12.838985 12.817332 2.113853 3.326025 1.096272 4.082129 3.949198 1.778542 0.000000 4.582682 5.945654 6.551308 7.018178 7.935970 6.095718 8.335734 6.945895 8.750714 8.533845 9.150214 3.427801 2.124438 3.867114 1.083508 2.419076 3.411217 4.948762 2.179077 4.328026 11.050012 11.048099 11.041106 2.704270 4.144275 2.516523 4.569496 4.674284 2.441219 2.193946 0.000000 7.495745 6.079913 5.638578 5.294777 4.366900 6.493722 3.912167 5.970282 3.269508 4.424531 3.645303 8.619832 9.910457 8.765949 11.073390 10.080513 10.057800 7.984843 11.182527 10.291269 1.091170 1.785874 1.785750 12.453985 12.776064 13.618515 12.616494 12.294614 13.751486 13.665061 12.011475 0.000000 7.556991 8.719443 8.904176 9.981038 10.210936 8.144471 11.173169 10.112095 11.285977 10.523569 12.101681 6.159138 5.306082 5.769769 3.924742 5.933203 4.529219 6.646937 3.348503 4.691427 13.664248 13.690021 13.835368 2.086551 2.546056 1.090730 3.213961 3.396872 1.776682 1.765461 3.588213 14.515436 0.000000 7.579399 8.491222 8.372992 9.836592 9.549668 7.498116 10.867015 10.167888 10.744063 9.680493 11.863467 6.157979 5.765258 5.308652 4.531571 6.657439 3.924249 5.918935 3.348838 3.584832 13.098982 13.147888 13.416301 2.086676 1.090851 2.550939 1.776897 1.765698 3.242476 3.382608 4.697266 13.848333 2.120535 0.000000 1.089695 2.134016 3.445610 2.604795 4.574320 3.829483 3.989589 2.345294 4.809022 5.543490 4.640625 2.130508 2.603915 3.447073 3.982016 2.342136 4.579685 3.836074 4.842338 5.523675 6.826108 6.752862 6.688741 6.197523 7.206503 6.826465 7.251172 7.266759 6.709252 6.683218 4.620366 7.874130 7.896189 8.177482 0.000000 5.648979 4.214223 3.632664 3.698843 2.348705 4.475445 2.456315 4.585400 1.365224 2.533730 2.752684 6.686647 8.007289 6.781034 9.123905 8.261236 8.064347 6.010769 9.190220 8.314744 1.425499 2.092797 2.092832 10.452365 10.785634 11.628114 10.665669 10.303993 11.797138 11.677824 10.083860 2.018916 12.514709 11.854857 6.162618 0.000000 1.5991717 0.1347417 0.1256207 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= 4.00D-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 open 1 1 1 -750.508478768416 -750.508478768 1 0.7789 7.432399155693e+02 -4.085681876607e+03 1.419962393829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2221345270. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 3296048647 LenX= 3296048647 LenY= 3295954570 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. 0.7789 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: UHF open 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= 5502925872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2222987912. 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= 3.12D-14 1.00D-09 XBig12= 1.51D+03 2.72D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.12D-14 1.00D-09 XBig12= 1.55D+02 2.19D+00. 108 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 2.45D+00 3.60D-01. 108 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 2.04D-02 1.74D-02. 108 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 9.07D-05 7.95D-04. 108 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 4.73D-07 4.65D-05. 60 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 1.52D-09 2.31D-06. 9 vectors produced by pass 7 Test12= 3.12D-14 1.00D-09 XBig12= 5.75D-12 1.31D-07. 2 vectors produced by pass 8 Test12= 3.12D-14 1.00D-09 XBig12= 2.03D-14 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 719 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.114 9.714 580.653 -13.717 -12.142 239.674 131.827 13.676 571.640 -20.041 -8.838 298.531 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 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.06566 -0.02730 0.01847 0.02276 -0.01278 -0.00245 -0.01294 -0.00265 0.01765 0.00110 0.00103 -0.02690 0.02033 0.01895 -0.01180 -0.00239 -0.01129 -0.00255 0.01416 0.00085 -0.00082 0.00065 0.00063 0.01646 -0.00193 -0.00176 0.00208 0.00127 0.00199 0.00148 0.00092 -0.00007 0.00002 0.00004 -0.00907 0.00841 73.81232 -30.68542 20.76564 25.58394 -14.36380 -10.94257 -14.55146 -11.83728 19.84462 4.90369 4.61892 -30.23747 22.85005 21.30355 -13.26132 -10.68116 -12.68848 -11.39825 15.92224 3.80465 -0.92541 2.89671 2.80118 5.31771 -2.16888 -1.97538 9.31810 5.65931 8.89052 6.59712 4.11063 -0.30802 0.06864 0.19028 -40.52733 -5.09927 26.33807 -10.94932 7.40970 9.12898 -5.12536 -3.90458 -5.19232 -4.22384 7.08105 1.74976 1.64815 -10.78948 8.15347 7.60164 -4.73197 -3.81130 -4.52756 -4.06718 5.68145 1.35759 -0.33021 1.03362 0.99953 1.89749 -0.77391 -0.70486 3.32493 2.01938 3.17236 2.35402 1.46678 -0.10991 0.02449 0.06790 -14.46116 -1.81955 24.62114 -10.23556 6.92667 8.53388 -4.79125 -3.65005 -4.85384 -3.94849 6.61945 1.63570 1.54071 -10.08613 7.62196 7.10610 -4.42350 -3.56285 -4.23242 -3.80205 5.31109 1.26910 -0.30868 0.96624 0.93437 1.77380 -0.72346 -0.65891 3.10818 1.88774 2.96556 2.20056 1.37116 -0.10274 0.02290 0.06347 -13.51846 -1.70093 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 0.605564 -0.077950 0.088350 0.125537 -0.052154 -0.001903 -0.055125 -0.003449 0.138625 -0.002451 -0.002453 -0.092479 0.142819 0.138354 -0.061490 -0.004265 -0.051501 -0.003212 0.144026 -0.002825 -0.002049 -0.000459 -0.001400 0.188739 -0.003039 -0.003051 -0.000668 -0.001733 -0.001339 -0.001213 -0.002891 -0.001080 -0.001387 -0.001362 -0.004213 0.127986 -0.312596 0.052269 -0.070584 -0.073438 0.036082 0.001751 0.034359 -0.006129 -0.082071 0.004129 0.001556 0.053392 -0.068849 -0.076750 0.032723 -0.005618 0.030366 0.000199 -0.069785 0.003661 0.003124 0.001499 0.001923 -0.095888 -0.000818 0.002904 -0.000567 -0.000891 0.001361 0.000869 0.001594 0.002321 0.002921 0.000562 -0.036838 -0.078207 -0.292968 0.025681 -0.017766 -0.052099 0.016071 0.000152 0.020766 0.009578 -0.056554 -0.001678 0.000896 0.039087 -0.073970 -0.061604 0.028767 0.009883 0.021135 0.003013 -0.074241 -0.000836 -0.001075 -0.001040 -0.000523 -0.092851 0.003856 0.000147 0.001235 0.002624 -0.000022 0.000343 0.001297 -0.001241 -0.001533 0.000800 0.041051 -0.049779 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 0.025647 0.010773 -0.028436 -0.045222 0.011414 0.004152 0.008558 -0.000160 -0.026356 0.000961 -0.000666 0.009331 -0.037432 -0.024177 0.004776 -0.000522 0.007986 0.002247 -0.014681 0.000740 0.001180 0.001464 -0.000101 -0.002616 -0.000257 0.000342 -0.000484 0.000223 -0.000761 0.001077 -0.000031 0.000290 0.000177 -0.000230 0.001713 -0.022709 0.105423 -0.046315 0.096605 0.087085 -0.033659 -0.002880 -0.033803 -0.003759 0.085947 -0.000549 -0.001212 0.017937 -0.031588 -0.062442 0.009176 0.000136 0.011255 0.002266 -0.024317 0.000457 -0.000690 -0.000487 -0.000014 -0.041022 0.001133 0.000458 0.001617 -0.000369 -0.000715 0.000906 0.000361 0.000101 -0.000038 0.000239 -0.005000 0.086541 0.002712 0.013013 -0.015849 -0.018682 0.005363 -0.006298 0.007727 -0.001834 -0.007688 -0.000206 0.002794 -0.009249 0.006175 0.006112 -0.004127 0.000931 -0.001367 0.007785 -0.000392 0.000519 -0.001211 -0.000546 -0.001252 -0.000475 -0.001954 0.002915 -0.001188 -0.000775 0.001624 0.001752 -0.002692 0.000312 0.000814 -0.002367 -0.002678 -0.012635 -0.0311 0.9991 0.028 -0.1141 -0.0313 0.993 0.993 0.0277 0.1149 -0.3133 -0.3052 0.6185 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