Gaussian 09 GINC-KIMIK2203 EGARCIAP Opt freq EM64L-G09RevD.01 12-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=methylbutanoate,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:-.1206,-.4168,1.3467;-.0296,-1.6933,.6969;.4852,-1.9092,-.6132;-.4293,-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,.8048;.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;-1.2331,5.0057,-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; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-122683.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 1.4353 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 1.0908 1.1006 1.0963 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 130.4466 114.6888 114.8645 125.05 118.8578 116.0477 121.6493 119.7801 118.5108 122.6713 118.6875 118.6365 120.8165 120.7629 118.413 119.6843 119.2651 121.0506 119.0919 115.8952 125.0084 119.0399 125.6213 115.2829 122.8508 118.5897 118.5573 122.3467 119.6468 117.928 121.1827 118.4632 120.3541 121.6264 118.155 120.2079 116.6204 121.6453 121.7338 109.2344 109.372 111.4365 109.362 111.4406 105.9202 119.6136 119.5536 118.4135 112.4714 110.9058 109.1817 108.1143 108.3421 107.6794 112.3964 111.022 109.1637 108.1111 108.3447 107.6562 118.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17.9195 -164.6087 -162.1918 15.2801 -166.6067 16.2484 13.5047 -163.6402 179.4242 2.2808 1.8887 -175.2547 -179.738 1.0627 -2.0415 178.7591 -0.3576 -179.3421 176.8209 -2.1636 0.6391 -179.3786 179.8388 -0.1789 -1.1398 179.5898 177.8682 -1.4023 0.9996 -179.8017 -178.9824 0.2163 179.4147 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8043 179.7142 -0.356 0.1528 -178.6583 176.9165 -1.8946 2.255 -178.002 -177.6735 2.0695 -2.4636 177.7936 176.3235 -3.4193 -171.5452 -9.4689 8.1847 170.261 60.9685 -61.3361 179.821 61.812 -59.3975 -177.8926 -100.4673 138.3232 19.8281 -60.3144 60.9217 179.4473 101.9758 -136.7881 -18.2625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00866 0.00961 0.01352 0.01361 0.01660 0.01666 0.01755 0.01774 0.01831 0.01865 0.01925 0.01945 0.01980 0.01983 0.02014 0.02033 0.02048 0.02057 0.02088 0.02110 0.02131 0.02139 0.02143 0.02151 0.02172 0.02330 0.07195 0.07209 0.07491 0.07552 0.10071 0.10616 0.15414 0.15953 0.15970 0.15985 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16020 0.16064 0.16075 0.16114 0.16185 0.17235 0.21981 0.22031 0.22888 0.22957 0.23419 0.23998 0.24124 0.24220 0.24625 0.24973 0.25671 0.28830 0.32168 0.33011 0.33512 0.33615 0.33803 0.33972 0.34046 0.34193 0.34632 0.34723 0.34798 0.34867 0.35039 0.35092 0.35274 0.35465 0.35529 0.35666 0.35882 0.36387 0.36799 0.37718 0.39131 0.40134 0.40267 0.40549 0.40614 0.41205 0.42681 0.43616 0.44263 0.45605 0.45809 0.46238 0.47413 0.48105 0.50481 0.55512 0.61014 -5.63220632e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.71178 2.70065 2.05920 2.69071 2.68172 2.61636 2.04804 2.62778 2.05530 2.65611 2.05251 2.65222 2.04860 2.58039 2.68842 2.68670 2.61276 2.05614 2.61746 2.04872 2.68328 2.04756 2.68048 2.04764 2.61452 2.07441 2.07440 2.06227 2.69075 2.75056 2.75089 2.08074 2.07137 2.06192 2.08047 2.07165 2.06166 2.27388 2.00328 2.00603 2.18054 2.07600 2.02584 2.12326 2.08916 2.06968 2.14054 2.07136 2.07120 2.10826 2.10887 2.06592 2.08898 2.08159 2.11262 2.07880 2.02240 2.18191 2.07928 2.19023 2.01267 2.14365 2.06982 2.06967 2.13501 2.08713 2.05963 2.11501 2.06740 2.10077 2.12261 2.06213 2.09826 2.03587 2.12293 2.12438 1.90585 1.90836 1.94562 1.90817 1.94577 1.84894 2.08582 2.08490 2.06461 1.96430 1.93523 1.90574 1.88680 1.89091 1.87840 1.96320 1.93712 1.90537 1.88672 1.89103 1.87793 2.06252 0.32042 -2.86593 -2.82240 0.27442 -2.89844 0.29378 0.24439 -2.84658 3.13084 0.04004 0.03286 -3.05794 -3.13651 0.01960 -0.03577 3.12034 -0.00589 -3.12936 3.08546 -0.03801 0.01131 -3.13043 3.13839 -0.00336 -0.02022 3.13427 3.10369 -0.02500 0.01752 -3.13824 -3.12391 0.00351 3.13094 0.00311 -3.14013 0.01174 -0.04413 3.10774 3.13265 0.04937 0.03997 -3.04331 0.00514 -3.13753 3.13645 -0.00622 0.00302 -3.11772 3.08718 -0.03356 0.03879 -3.10723 -3.10170 0.03547 -0.04284 3.10318 3.07747 -0.05970 -2.98271 -0.17396 0.15423 2.96298 1.06455 -1.07026 3.13881 1.07457 -1.04134 -3.10813 -1.73802 2.42925 0.36246 -1.05113 1.06526 3.13238 1.76164 -2.40515 -0.33803 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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-0.00007 -0.00009 2.71176 2.70065 2.05921 2.69073 2.68175 2.61636 2.04804 2.62777 2.05530 2.65610 2.05251 2.65223 2.04860 2.58041 2.68845 2.68670 2.61275 2.05614 2.61748 2.04871 2.68328 2.04756 2.68046 2.04763 2.61458 2.07442 2.07441 2.06227 2.69069 2.75051 2.75084 2.08076 2.07137 2.06193 2.08048 2.07166 2.06167 2.27398 2.00322 2.00598 2.18060 2.07596 2.02583 2.12326 2.08918 2.06966 2.14055 2.07134 2.07120 2.10826 2.10887 2.06592 2.08897 2.08159 2.11263 2.07880 2.02239 2.18191 2.07923 2.19029 2.01266 2.14366 2.06981 2.06967 2.13501 2.08715 2.05961 2.11501 2.06740 2.10078 2.12260 2.06211 2.09829 2.03588 2.12290 2.12440 1.90581 1.90832 1.94567 1.90813 1.94581 1.84897 2.08584 2.08490 2.06461 1.96434 1.93526 1.90575 1.88679 1.89088 1.87837 1.96323 1.93714 1.90538 1.88671 1.89101 1.87791 2.06257 0.32015 -2.86618 -2.82267 0.27419 -2.89858 0.29362 0.24424 -2.84675 3.13086 0.04008 0.03286 -3.05793 -3.13654 0.01956 -0.03577 3.12033 -0.00589 -3.12938 3.08545 -0.03804 0.01131 -3.13044 3.13840 -0.00336 -0.02022 3.13427 3.10371 -0.02499 0.01752 -3.13824 -3.12391 0.00352 3.13094 0.00310 -3.14018 0.01168 -0.04416 3.10770 3.13270 0.04944 0.04000 -3.04326 0.00512 -3.13757 3.13645 -0.00624 0.00302 -3.11770 3.08716 -0.03357 0.03885 -3.10721 -3.10163 0.03550 -0.04289 3.10317 3.07741 -0.05971 -2.98277 -0.17394 0.15413 2.96296 1.06456 -1.07026 3.13882 1.07474 -1.04120 -3.10797 -1.73793 2.42932 0.36255 -1.05130 1.06511 3.13221 1.76155 -2.40523 -0.33812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001339 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.353602e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 1.435 1.4291 1.0897 1.4239 1.4191 1.3845 1.0838 1.3906 1.0876 1.4056 1.0861 1.4035 1.0841 1.3655 1.4227 1.4217 1.3826 1.0881 1.3851 1.0841 1.4199 1.0835 1.4184 1.0836 1.3835 1.0977 1.0977 1.0913 1.4239 1.4555 1.4557 1.1011 1.0961 1.0911 1.1009 1.0963 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 130.2837 114.7793 114.9369 124.9358 118.946 116.0723 121.6538 119.7002 118.5838 122.644 118.68 118.6709 120.7944 120.8291 118.3686 119.6897 119.2662 121.0441 119.1064 115.8749 125.0141 119.1337 125.4911 115.3174 122.8222 118.5921 118.5832 122.3271 119.5837 118.0082 121.1814 118.4534 120.3652 121.6163 118.1513 120.2216 116.6466 121.6347 121.7182 109.1969 109.3411 111.4758 109.3298 111.4843 105.9367 119.5084 119.4558 118.2933 112.546 110.8806 109.191 108.1058 108.3413 107.6245 112.483 110.9886 109.1699 108.1012 108.3483 107.5977 118.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18.3589 -164.2059 -161.7118 15.7233 -166.0682 16.8321 14.0026 -163.097 179.384 2.294 1.8826 -175.2073 -179.709 1.1228 -2.0497 178.7821 -0.3374 -179.2994 176.7841 -2.1779 0.6482 -179.3607 179.8165 -0.1923 -1.1585 179.5806 177.8285 -1.4324 1.004 -179.808 -178.987 0.201 179.3899 0.1783 -179.9165 0.6728 -2.5286 178.0606 179.4876 2.8284 2.2901 -174.3691 0.2946 -179.7673 179.7054 -0.3565 0.1728 -178.6321 176.8821 -1.9227 2.2225 -178.0309 -177.7145 2.0321 -2.4547 177.7989 176.3258 -3.4206 -170.897 -9.9673 8.8368 169.7665 60.994 -61.3215 179.8407 61.5685 -59.6642 -178.0825 -99.5814 139.1859 20.7676 -60.2254 61.0347 179.472 100.9347 -137.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0298154689 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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; 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10.184087 9.062803 10.359111 9.718009 11.093423 5.150830 4.234411 4.896309 2.852871 4.845955 3.763965 5.842299 2.452367 4.136752 12.727528 12.740429 12.869609 1.455710 2.499254 0.000000 6.584185 7.401909 7.303272 8.686620 8.435591 6.524613 9.668829 9.030899 9.561017 8.612998 10.637053 5.226497 5.103243 4.228021 4.101596 6.082967 2.925759 4.697526 2.804892 2.441164 11.851752 11.798970 12.252159 2.135408 1.101082 3.115155 0.000000 6.506443 7.213501 6.891274 8.599813 7.984134 5.950579 9.510010 9.075038 9.241661 8.023621 10.545486 5.149250 5.112189 4.083035 4.145545 6.127821 2.763344 4.528613 2.764453 2.185384 11.576313 11.688780 11.933159 2.111247 1.096121 3.333351 1.778769 0.000000 6.525762 7.798792 8.225156 8.937246 9.575165 7.634004 10.203354 8.925741 10.499052 10.048051 11.053657 5.211481 4.210384 5.093551 2.913859 4.709466 4.086032 6.050834 2.794215 4.541472 12.824210 12.748611 12.963118 2.134686 3.124034 1.100935 3.408952 4.084515 0.000000 6.475504 7.720635 8.040855 8.931349 9.391735 7.355695 10.175527 8.992805 10.392140 9.802015 11.070381 5.167301 4.096749 5.132657 2.774744 4.548304 4.155899 6.143781 2.774734 4.685215 12.759435 12.831124 12.813228 2.112847 3.328190 1.096272 4.077963 3.958210 1.778720 0.000000 4.583281 5.943468 6.540621 7.021041 7.924819 6.077558 8.336111 6.954465 8.744618 8.519274 9.154033 3.426865 2.124418 3.866318 1.083524 2.419425 3.410247 4.948029 2.178466 4.327080 11.045581 11.047079 11.039081 2.704538 4.142402 2.516378 4.563182 4.675870 2.447348 2.187889 0.000000 7.494311 6.078313 5.636938 5.294119 4.365585 6.492943 3.911585 5.970192 3.268766 4.422019 3.644839 8.614703 9.906522 8.753762 11.065878 10.080818 10.042865 7.969305 11.169354 10.272534 1.091304 1.785905 1.785777 12.440162 12.758053 13.606121 12.601251 12.272131 13.741186 13.654504 12.005596 0.000000 7.556699 8.715735 8.894351 9.978682 10.198410 8.131284 11.167581 10.113348 11.275570 10.508617 12.097735 6.158308 5.305827 5.769622 3.924423 5.932956 4.529170 6.647547 3.349266 4.691412 13.652413 13.678042 13.828453 2.086227 2.545952 1.090984 3.210687 3.399479 1.777216 1.765006 3.587487 14.502039 0.000000 7.578488 8.486399 8.364961 9.829744 9.537531 7.491060 10.856384 10.162672 10.730820 9.667802 11.852536 6.157292 5.765343 5.308311 4.531545 6.657695 3.923942 5.919359 3.349665 3.583966 13.081469 13.126911 13.405230 2.086443 1.091121 2.550643 1.777369 1.765296 3.236648 3.387154 4.697271 13.829563 2.122150 0.000000 1.089682 2.134816 3.444248 2.608565 4.574010 3.824669 3.992902 2.350933 4.810385 5.542726 4.645158 2.131425 2.607727 3.445409 3.985510 2.347953 4.579138 3.831043 4.843417 5.522221 6.828029 6.757066 6.690275 6.200691 7.205398 6.828236 7.244048 7.268647 6.709911 6.685956 4.624887 7.876041 7.898418 8.178183 0.000000 5.648056 4.213513 3.632054 3.698881 2.348466 4.475739 2.456334 4.585742 1.365485 2.532425 2.752570 6.682061 8.002608 6.770879 9.115913 8.259652 8.051548 5.998643 9.177986 8.299361 1.423886 2.092114 2.092214 10.439772 10.770639 11.616251 10.654344 10.285081 11.787268 11.666966 10.076714 2.017849 12.502244 11.839084 6.164359 0.000000 1.5935615 0.1349987 0.1258800 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 0.7792 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 0.06593 -0.02742 0.01852 0.02289 -0.01285 -0.00245 -0.01301 -0.00266 0.01773 0.00110 0.00104 -0.02711 0.02053 0.01915 -0.01198 -0.00241 -0.01151 -0.00257 0.01446 0.00087 -0.00082 0.00064 0.00062 0.01583 -0.00187 -0.00169 0.00202 0.00123 0.00192 0.00143 0.00093 -0.00007 0.00001 0.00004 -0.00909 0.00836 74.11605 -30.82383 20.82151 25.73639 -14.44255 -10.95274 -14.62729 -11.88809 19.92947 4.93392 4.62693 -30.47386 23.08365 21.52364 -13.47134 -10.76275 -12.94441 -11.49067 16.26081 3.90805 -0.92066 2.86051 2.76431 5.11618 -2.09942 -1.90229 9.01318 5.48385 8.58973 6.39296 4.17901 -0.30918 0.05605 0.17309 -40.62724 -5.06597 26.44645 -10.99871 7.42963 9.18339 -5.15346 -3.90821 -5.21938 -4.24197 7.11133 1.76055 1.65100 -10.87383 8.23682 7.68017 -4.80691 -3.84042 -4.61889 -4.10016 5.80226 1.39449 -0.32852 1.02070 0.98637 1.82558 -0.74913 -0.67879 3.21613 1.95677 3.06503 2.28117 1.49118 -0.11032 0.02000 0.06176 -14.49681 -1.80766 24.72245 -10.28172 6.94531 8.58474 -4.81752 -3.65344 -4.87914 -3.96544 6.64776 1.64578 1.54338 -10.16499 7.69988 7.17951 -4.49356 -3.59007 -4.31779 -3.83288 5.42402 1.30358 -0.30710 0.95416 0.92207 1.70657 -0.70029 -0.63454 3.00647 1.82921 2.86522 2.13246 1.39397 -0.10313 0.01870 0.05774 -13.55179 -1.68983 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 0.608265 -0.078452 0.088646 0.126392 -0.052583 -0.001923 -0.055343 -0.003467 0.139144 -0.002455 -0.002460 -0.093663 0.144256 0.139768 -0.062596 -0.004284 -0.052982 -0.003222 0.146179 -0.002829 -0.002042 -0.000463 -0.001401 0.182785 -0.003037 -0.003027 -0.000678 -0.001707 -0.001336 -0.001198 -0.002892 -0.001079 -0.001363 -0.001340 -0.004272 0.127205 -0.314018 0.052606 -0.070750 -0.073941 0.036363 0.001759 0.034501 -0.006181 -0.082403 0.004159 0.001563 0.054007 -0.069562 -0.077482 0.033288 -0.005676 0.031182 0.000214 -0.070898 0.003751 0.003124 0.001504 0.001927 -0.092808 -0.000775 0.002902 -0.000550 -0.000873 0.001370 0.000882 0.001630 0.002320 0.002877 0.000559 -0.036967 -0.077703 -0.294247 0.025846 -0.017896 -0.052450 0.016220 0.000164 0.020842 0.009648 -0.056741 -0.001704 0.000896 0.039656 -0.074694 -0.062287 0.029308 0.009960 0.021800 0.003008 -0.075281 -0.000921 -0.001082 -0.001041 -0.000526 -0.089977 0.003811 0.000125 0.001228 0.002580 -0.000034 0.000316 0.001262 -0.001241 -0.001514 0.000781 0.041239 -0.049502 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 0.025648 0.010849 -0.028433 -0.045457 0.011496 0.004144 0.008584 -0.000165 -0.026492 0.000963 -0.000670 0.009382 -0.037610 -0.024341 0.004998 -0.000526 0.008182 0.002260 -0.015200 0.000744 0.001175 0.001465 -0.000102 -0.002232 -0.000244 0.000394 -0.000487 0.000224 -0.000753 0.001066 -0.000035 0.000288 0.000178 -0.000223 0.001725 -0.022573 0.106043 -0.046628 0.096749 0.087612 -0.033967 -0.002889 -0.033938 -0.003779 0.086295 -0.000536 -0.001214 0.018009 -0.031797 -0.062850 0.009342 0.000131 0.011676 0.002268 -0.024657 0.000433 -0.000679 -0.000485 -0.000016 -0.039858 0.001051 0.000492 0.001592 -0.000362 -0.000693 0.000881 0.000351 0.000102 -0.000038 0.000231 -0.005062 0.086030 0.002708 0.013052 -0.015829 -0.018755 0.005399 -0.006313 0.007767 -0.001831 -0.007730 -0.000204 0.002808 -0.009293 0.006173 0.006146 -0.004190 0.000900 -0.001410 0.007862 -0.000312 0.000506 -0.001204 -0.000544 -0.001250 -0.000557 -0.001945 0.002851 -0.001188 -0.000787 0.001607 0.001727 -0.002748 0.000316 0.000795 -0.002331 -0.002723 -0.012580 -0.0311 0.9991 0.0287 -0.1142 -0.0321 0.9929 0.993 0.0276 0.1151 -0.3147 -0.3065 0.6213 -42.235 -41.134 83.368 -15.07 -14.677 29.748 -14.088 -13.721 27.809 1 C 13 0.9276 -0.0982 0.3604 -0.3613 -0.4809 0.7988 -0.0949 0.8712 0.4816 -0.0977 0.0391 0.0586 -13.113 5.244 7.869 -4.679 1.871 2.808 -4.374 1.749 2.625 2 C 13 0.4073 0.7876 -0.4623 -0.3289 0.5987 0.7303 0.852 -0.1454 0.5029 -0.0762 -0.0744 0.1506 -10.22 -9.989 20.209 -3.647 -3.564 7.211 -3.409 -3.332 6.741 3 C 13 -0.3704 0.0396 0.928 0.1966 0.9798 0.0367 0.9078 -0.1961 0.3707 -0.0882 -0.0838 0.172 -11.839 -11.241 23.079 -4.224 -4.011 8.235 -3.949 -3.749 7.698 4 C 13 0.918 -0.1206 0.3777 -0.3882 -0.0793 0.9182 0.0808 0.9895 0.1196 -0.0681 0.0301 0.038 -9.134 4.041 5.093 -3.259 1.442 1.817 -3.047 1.348 1.699 5 C 13 -0.3141 0.7142 0.6255 0.8601 -0.0649 0.5061 0.402 0.6969 -0.5938 -0.0056 -0.0039 0.0095 -2.984 -2.1 5.084 -1.065 -0.749 1.814 -0.995 -0.7 1.696 6 H 1 0.928 -0.1034 0.3579 -0.3411 -0.6223 0.7045 -0.1499 0.7759 0.6128 -0.0694 0.0304 0.039 -9.311 4.081 5.23 -3.323 1.456 1.866 -3.106 1.361 1.745 7 C 13 0.2562 0.952 0.1674 0.9329 -0.2889 0.2151 -0.2531 -0.1011 0.9621 -0.0065 -0.0043 0.0108 -3.493 -2.287 5.781 -1.246 -0.816 2.063 -1.165 -0.763 1.928 8 H 1 -0.3631 -0.3944 0.8442 -0.0484 0.9128 0.4056 0.9305 -0.1064 0.3505 -0.0902 -0.0844 0.1747 -12.111 -11.33 23.441 -4.321 -4.043 8.364 -4.04 -3.779 7.819 9 C 13 0.9036 -0.1126 0.4133 -0.4033 0.1017 0.9094 0.1444 0.9884 -0.0464 -0.0028 -0.0015 0.0043 -1.505 -0.794 2.299 -0.537 -0.283 0.82 -0.502 -0.265 0.767 10 H 1 0.9258 -0.0921 0.3666 0.3265 0.6837 -0.6527 -0.1905 0.724 0.663 -0.0029 -0.0014 0.0043 -1.533 -0.767 2.3 -0.547 -0.274 0.821 -0.511 -0.256 0.767 11 H 1 0.9884 -0.0698 -0.1352 0.1521 0.4326 0.8887 0.0036 0.8989 -0.4382 -0.0968 0.0382 0.0586 -12.988 5.128 7.86 -4.635 1.83 2.805 -4.332 1.711 2.622 12 C 13 0.0995 -0.2272 0.9688 0.1936 0.9594 0.2051 0.976 -0.1671 -0.1395 -0.0794 -0.0758 0.1552 -10.656 -10.176 20.832 -3.802 -3.631 7.433 -3.554 -3.394 6.949 13 C 13 0.2696 0.6772 0.6846 -0.113 0.7282 -0.6759 0.9563 -0.1049 -0.2728 -0.081 -0.0794 0.1604 -10.864 -10.656 21.52 -3.877 -3.802 7.679 -3.624 -3.555 7.178 14 C 13 0.9932 -0.0555 -0.1021 0.1159 0.54 0.8336 -0.0089 0.8398 -0.5428 -0.0638 0.0279 0.0359 -8.566 3.743 4.823 -3.057 1.336 1.721 -2.857 1.248 1.609 15 C 13 0.3124 0.9483 -0.0564 0.9499 -0.3123 0.0111 0.007 0.057 0.9983 -0.0059 -0.0041 0.01 -3.15 -2.193 5.342 -1.124 -0.782 1.906 -1.051 -0.731 1.782 16 H 1 0.984 -0.0953 -0.1503 0.1527 0.0189 0.9881 0.0913 0.9953 -0.0332 -0.0556 0.0236 0.032 -7.455 3.164 4.291 -2.66 1.129 1.531 -2.487 1.055 1.431 17 C 13 -0.1075 0.7756 -0.622 0.9675 -0.0625 -0.2451 0.229 0.6281 0.7437 -0.0064 -0.0039 0.0103 -3.417 -2.104 5.521 -1.219 -0.751 1.97 -1.14 -0.702 1.841 18 H 1 0.1235 0.2831 0.9511 0.0341 0.9567 -0.2892 0.9918 -0.0681 -0.1085 -0.0786 -0.0713 0.1499 -10.544 -9.574 20.118 -3.762 -3.416 7.179 -3.517 -3.193 6.711 19 C 13 0.9786 -0.0944 -0.1826 0.1694 -0.133 0.9765 0.1165 0.9866 0.1141 -0.003 -9.0E-4 0.0039 -1.591 -0.488 2.079 -0.568 -0.174 0.742 -0.531 -0.163 0.694 20 H 1 0.9271 -0.1185 0.3556 -0.3022 0.3249 0.8962 0.2217 0.9383 -0.2654 -0.0025 -0.0013 0.0037 -0.329 -0.173 0.502 -0.117 -0.062 0.179 -0.11 -0.058 0.168 21 C 13 0.7324 -0.2521 0.6325 -0.4935 0.4436 0.7482 0.4692 0.86 -0.2004 -0.0014 -0.001 0.0024 -0.74 -0.557 1.296 -0.264 -0.199 0.463 -0.247 -0.186 0.432 22 H 1 0.9886 0.0784 0.1286 -0.1489 0.3794 0.9132 -0.0228 0.9219 -0.3867 -0.0014 -0.001 0.0025 -0.753 -0.556 1.309 -0.269 -0.198 0.467 -0.251 -0.186 0.437 23 H 1 0.1384 0.2694 0.953 -0.0309 0.963 -0.2677 0.9899 -0.0076 -0.1417 -0.0959 -0.0926 0.1885 -3.7 -3.571 7.27 -1.32 -1.274 2.594 -1.234 -1.191 2.425 24 N 14 0.9876 -0.0249 -0.1551 0.0757 0.9407 0.3308 0.1376 -0.3384 0.9309 -0.0032 -0.0015 0.0047 -0.429 -0.198 0.627 -0.153 -0.071 0.224 -0.143 -0.066 0.209 25 C 13 0.9869 0.0117 -0.1608 0.1419 -0.5361 0.8322 0.0765 0.8441 0.5307 -0.0031 -0.0016 0.0047 -0.416 -0.218 0.635 -0.149 -0.078 0.226 -0.139 -0.073 0.212 26 C 13 0.7995 -0.2446 -0.5487 0.403 0.8957 0.188 0.4455 -0.3714 0.8146 -0.0016 -0.001 0.0026 -0.865 -0.544 1.408 -0.309 -0.194 0.503 -0.289 -0.181 0.47 27 H 1 0.9778 -0.2051 0.0442 0.19 0.955 0.2279 -0.089 -0.2145 0.9727 -0.0018 -0.001 0.0028 -0.945 -0.542 1.487 -0.337 -0.194 0.531 -0.315 -0.181 0.496 28 H 1 0.9307 0.0388 0.3636 -0.2718 -0.5915 0.7591 -0.2446 0.8053 0.54 -0.0016 -0.001 0.0027 -0.874 -0.554 1.428 -0.312 -0.198 0.509 -0.291 -0.185 0.476 29 H 1 0.9451 -0.2696 -0.1844 -0.0317 -0.6375 0.7698 0.3251 0.7217 0.6111 -0.0017 -0.0012 0.0028 -0.893 -0.614 1.507 -0.319 -0.219 0.538 -0.298 -0.205 0.503 30 H 1 0.9893 -0.0698 -0.1284 0.1413 0.6812 0.7183 -0.0373 0.7288 -0.6838 -0.0029 -0.0013 0.0042 -1.566 -0.68 2.246 -0.559 -0.243 0.802 -0.522 -0.227 0.749 31 H 1 -0.3644 -0.0522 0.9298 0.9273 -0.1118 0.3572 0.0853 0.9924 0.0892 -0.0013 -0.0011 0.0024 -0.693 -0.573 1.266 -0.247 -0.205 0.452 -0.231 -0.191 0.422 32 H 1 0.2215 -0.1764 0.9591 0.9744 0.0011 -0.2249 0.0386 0.9843 0.1721 -0.0017 -0.0014 0.003 -0.89 -0.723 1.613 -0.318 -0.258 0.576 -0.297 -0.241 0.538 33 H 1 0.0077 0.7241 0.6897 0.9973 0.045 -0.0584 0.0733 -0.6882 0.7218 -0.0017 -0.0014 0.003 -0.888 -0.727 1.615 -0.317 -0.26 0.576 -0.296 -0.243 0.539 34 H 1 -0.0475 0.9984 0.0316 0.9928 0.0437 0.1118 -0.1102 -0.0367 0.9932 -0.0371 -0.0048 0.0419 -19.814 -2.543 22.357 -7.07 -0.907 7.977 -6.609 -0.848 7.457 35 H 1 -2.74721948e-01 9.25656589e-01 -1.94207439e-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 -0.000002155 -0.000121228 -0.000234258 0.000002629 -0.000014420 0.000120977 -0.000108044 -0.000269289 0.000058570 0.000084822 0.000040592 -0.000220487 -0.000043857 0.000113256 0.000158203 0.000028617 0.000025706 0.000103635 0.000108442 0.000224152 -0.000200685 -0.000010613 0.000057800 0.000006992 -0.000039815 0.000230760 0.000170975 -0.000031511 -0.000095234 0.000057573 -0.000014108 -0.000040595 0.000018625 0.000007755 0.000264446 0.000002835 -0.000054687 -0.000141612 -0.000298226 0.000027245 0.000001470 0.000201230 -0.000054536 -0.000001017 -0.000441946 0.000020522 -0.000034424 -0.000018247 0.000080550 0.000272259 0.000427554 -0.000046747 -0.000030981 0.000102067 -0.000081650 -0.001258190 0.000421533 0.000001673 0.000006801 -0.000030401 0.000300780 0.000890208 -0.000486512 -0.000140801 -0.000015662 0.000040125 0.000070056 -0.000042122 0.000129616 0.000129516 0.001226973 -0.000419832 0.000036154 -0.000178234 0.000591548 -0.000096980 -0.000493692 -0.000371567 -0.000113916 -0.000020599 -0.000077420 0.000052154 -0.000016831 -0.000013516 -0.000081515 0.000033820 0.000104783 0.000071324 -0.000006121 0.000016003 0.000028133 0.000017726 0.000009077 0.000016665 -0.000019911 -0.000054141 0.000034486 0.000111979 -0.000034182 0.000025806 0.000125156 -0.000045862 -0.000002101 0.000012002 -0.000012203 -0.000204292 -0.000854943 0.000217561 0.001258190 0.000263494 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7791 0.7791 0.7791 0.7791 0.7791 0.7791 0.7791 0.7791 open 1 1 1 -750.506476098289 -750.506478261322 -0.000002163033 -750.506478285085 -0.000000023764 -750.506478287545 -0.000000002460 -750.506478288504 -0.000000000959 -750.506478288547 -0.000000000043 -750.506478288573 -0.000000000026 -750.506478289 7 0.7791 7.432424073136e+02 -4.086438151184e+03 1.420260188398e+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. 0.7791 (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 0.06619 -0.02747 0.01853 0.02304 -0.01282 -0.00244 -0.01297 -0.00266 0.01770 0.00111 0.00103 -0.02714 0.02065 0.01916 -0.01196 -0.00241 -0.01153 -0.00256 0.01449 0.00089 -0.00082 0.00064 0.00062 0.01593 -0.00175 -0.00157 0.00199 0.00119 0.00190 0.00139 0.00094 -0.00007 0.00001 0.00004 -0.00914 0.00832 74.40666 -30.88229 20.82898 25.89932 -14.41734 -10.92488 -14.58546 -11.89529 19.90100 4.95869 4.62090 -30.51484 23.21646 21.53744 -13.43991 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0.56881 0.57497 0.58091 0.58221 0.59171 0.59593 0.59899 0.59999 0.60815 0.61027 0.61477 0.62132 0.63245 0.64382 0.65425 0.66751 0.67554 0.69204 0.69637 0.71384 0.72097 0.74392 0.74657 0.75521 0.79045 0.79235 0.80885 0.81185 0.83041 0.83662 0.84111 0.84340 0.84836 0.85977 0.86142 0.86549 0.87115 0.87936 0.89291 0.90172 0.90771 0.91663 0.92921 0.93761 0.94576 0.95119 0.95626 0.96847 0.97336 0.98363 0.99289 1.00710 1.01008 1.01810 1.03130 1.04683 1.05298 1.06661 1.09437 1.10654 1.12733 1.14374 1.17279 1.18675 1.18801 1.19978 1.21824 1.24063 1.26457 1.27007 1.29396 1.32306 1.32953 1.35292 1.37431 1.38401 1.39474 1.41892 1.43022 1.44758 1.45390 1.47031 1.47299 1.48001 1.49708 1.51211 1.52478 1.52835 1.53069 1.54306 1.59670 1.60845 1.65562 1.69302 1.76332 1.77541 1.79664 1.81937 1.83653 1.85549 1.85872 1.86439 1.88184 1.89537 1.90083 1.91794 1.92441 1.92913 1.95808 1.96967 1.97455 1.98718 2.00039 2.01471 2.02338 2.03121 2.05970 2.06759 2.07371 2.10335 2.10863 2.11281 2.12674 2.13776 2.15185 2.15594 2.15656 2.15977 2.21340 2.23234 2.23578 2.25002 2.25566 2.29005 2.30233 2.31526 2.31986 2.32635 2.33964 2.35593 2.37788 2.39954 2.41265 2.44536 2.51208 2.52159 2.55099 2.56204 2.56703 2.58774 2.59917 2.63256 2.65491 2.66540 2.67374 2.68188 2.69762 2.72762 2.77539 2.80898 2.82265 2.84988 2.89915 2.92313 2.95060 2.98983 2.99776 3.11823 3.18794 3.25327 3.42092 3.43157 4.04783 4.05265 4.08689 4.10477 4.12263 4.12997 4.15125 4.20216 4.25598 4.27200 4.31695 4.34154 4.34416 4.36458 4.44709 4.54462 4.72729 4.80487 -2.86089669e-01 9.05508950e-01 -2.05290813e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7272 2.3016 -0.0522 2.4143 -111.2281 -59.9729 -98.7494 3.6825 -0.5604 -8.7634 -21.2446 30.0105 -8.7659 3.6825 -0.5604 -8.7634 0.9068 8.4595 -0.7255 -24.7407 -6.5614 -3.6414 -0.4035 18.3419 4.4063 8.2674 -193.2940 -7350.9959 -889.7763 -17.6256 24.9449 132.8193 -176.0741 14.8237 9.1587 -1728.6925 -192.0148 -1726.1125 15.5430 20.7112 0.6754 0 -750.5064783 0.779091 0. 0.750743 8.971E-9 8.385E-6 -15.7948641,22.3120938,-6.5172297,2.7378154,-0.4166462,-6.5153592 C01[X(C16H18N1O1)] -0.2860897 0.9055089 -0.0205291 0.000001674 -0.000007333 -0.000002993 0.000002516 0.000011376 0.000003990 -0.000000184 -0.000000345 -0.000007935 0.000000319 -0.000008635 0.000005048 -0.000000910 -0.000001065 -0.000005004 -0.000001727 -0.000001794 -0.000002210 -0.000003201 -0.000003932 0.000005971 0.000004172 -0.000000065 0.000000460 0.000002015 0.000012243 -0.000003199 -0.000003839 0.000000138 -0.000003906 0.000002466 0.000001971 -0.000001066 0.000002148 -0.000000412 -0.000002538 0.000004353 0.000002010 0.000008412 -0.000001404 -0.000006769 -0.000000580 0.000003940 0.000008150 0.000003734 0.000004147 -0.000001463 -0.000000013 -0.000002109 0.000013701 -0.000005454 -0.000002565 0.000002423 0.000000175 0.000002293 -0.000027444 0.000002919 -0.000003516 -0.000003019 0.000003869 0.000011613 0.000029739 -0.000023946 -0.000003776 -0.000005711 0.000002988 -0.000001869 -0.000006042 0.000000528 -0.000006201 0.000037346 -0.000008555 0.000005861 -0.000007381 0.000024946 0.000002083 -0.000022652 -0.000012842 -0.000004916 0.000002804 -0.000000113 -0.000004882 0.000002690 -0.000002503 0.000001690 0.000003086 0.000004746 0.000002368 0.000002049 0.000002321 0.000002633 -0.000002158 0.000000428 -0.000004269 -0.000003973 0.000000046 0.000000974 0.000002995 0.000002714 -0.000002846 0.000002370 -0.000000863 0.000002219 -0.000000841 0.000001199 -0.000011269 -0.000024056 0.000009227 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:-.1234,-.4163,1.3558;-.0304,-1.6917,.7047;.4985,-1.9045,-.6001;-.4411,-2.8537,1.4083;.5674,-3.1694,-1.1588;.9019,-1.0682,-1.1589;-.3785,-4.1275,.8542;-.833,-2.742,2.4167;.1198,-4.2958,-.447;.9838,-3.3178,-2.1509;-.7168,-4.9764,1.4374;-.0741,.9044,.8122;.109,2.0085,1.6904;-.2519,1.2403,-.5579;.1664,3.317,1.2475;.218,1.8142,2.7554;-.2009,2.5476,-1.0126;-.4884,.4612,-1.2736;.037,3.6329,-.1308;-.3681,2.7288,-2.0678;-.2009,-6.6673,-.4154;-1.2674,-6.6188,-.1603;.3819,-6.8358,.4995;.1329,4.9349,-.589;-.2023,5.2342,-1.9734;.1531,6.0311,.3686;-1.2509,5,-2.214;.439,4.671,-2.6612;-.758,6.0679,.9856;1.016,5.9503,1.0398;.3121,4.1035,1.9783;-.0322,-7.4934,-1.1084;.2415,6.9757,-.1701;-.0358,6.2961,-2.1612;-.2534,-.4637,2.4367;.2261,-5.4921,-1.0967; Gaussian 09 GINC-KIMIK2203 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:-.1234,-.4163,1.3558;-.0304,-1.6917,.7047;.4985,-1.9045,-.6001;-.4411,-2.8537,1.4083;.5674,-3.1694,-1.1588;.9019,-1.0682,-1.1589;-.3785,-4.1275,.8542;-.833,-2.742,2.4167;.1198,-4.2958,-.447;.9838,-3.3178,-2.1509;-.7168,-4.9764,1.4374;-.0741,.9044,.8122;.109,2.0085,1.6904;-.2519,1.2403,-.5579;.1664,3.317,1.2475;.218,1.8142,2.7554;-.2009,2.5476,-1.0126;-.4884,.4612,-1.2736;.037,3.6329,-.1308;-.3681,2.7288,-2.0678;-.2009,-6.6673,-.4154;-1.2674,-6.6188,-.1603;.3819,-6.8358,.4995;.1329,4.9349,-.589;-.2023,5.2342,-1.9734;.1531,6.0311,.3686;-1.2509,5,-2.214;.439,4.671,-2.6612;-.758,6.0679,.9856;1.016,5.9503,1.0398;.3121,4.1035,1.9783;-.0322,-7.4934,-1.1084;.2415,6.9757,-.1701;-.0358,6.2961,-2.1612;-.2534,-.4637,2.4367;.2261,-5.4921,-1.0967; 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-122684.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 1.435 1.4291 1.0897 1.4239 1.4191 1.3845 1.0838 1.3906 1.0876 1.4056 1.0861 1.4035 1.0841 1.3655 1.4227 1.4217 1.3826 1.0881 1.3851 1.0841 1.4199 1.0835 1.4184 1.0836 1.3835 1.0977 1.0977 1.0913 1.4239 1.4555 1.4557 1.1011 1.0961 1.0911 1.1009 1.0963 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 130.2837 114.7793 114.9369 124.9358 118.946 116.0723 121.6538 119.7002 118.5838 122.644 118.68 118.6709 120.7944 120.8291 118.3686 119.6897 119.2662 121.0441 119.1064 115.8749 125.0141 119.1337 125.4911 115.3174 122.8222 118.5921 118.5832 122.3271 119.5837 118.0082 121.1814 118.4534 120.3652 121.6163 118.1513 120.2216 116.6466 121.6347 121.7182 109.1969 109.3411 111.4758 109.3298 111.4843 105.9367 119.5084 119.4558 118.2933 112.546 110.8806 109.191 108.1058 108.3413 107.6245 112.483 110.9886 109.1699 108.1012 108.3483 107.5977 118.1735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18.3589 -164.2059 -161.7118 15.7233 -166.0682 16.8321 14.0026 -163.097 179.384 2.294 1.8826 -175.2073 -179.709 1.1228 -2.0497 178.7821 -0.3374 -179.2994 176.7841 -2.1779 0.6482 -179.3607 179.8165 -0.1923 -1.1585 179.5806 177.8285 -1.4324 1.004 -179.808 -178.987 0.201 179.3899 0.1783 -179.9165 0.6728 -2.5286 178.0606 179.4876 2.8284 2.2901 -174.3691 0.2946 -179.7673 179.7054 -0.3565 0.1728 -178.6321 176.8821 -1.9227 2.2225 -178.0309 -177.7145 2.0321 -2.4547 177.7989 176.3258 -3.4206 -170.897 -9.9673 8.8368 169.7665 60.994 -61.3215 179.8407 61.5685 -59.6642 -178.0825 -99.5814 139.1859 20.7676 -60.2254 61.0347 179.472 100.9347 -137.8052 -19.3679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00173 0.00394 0.00504 0.00671 0.01079 0.01281 0.01296 0.01414 0.01566 0.01621 0.01698 0.01747 0.01829 0.01934 0.02073 0.02100 0.02147 0.02247 0.02396 0.02438 0.02484 0.02537 0.02589 0.02665 0.02735 0.02913 0.06427 0.06449 0.06526 0.06602 0.09038 0.09056 0.11271 0.11834 0.11944 0.12124 0.12285 0.12365 0.12878 0.12901 0.13201 0.13367 0.13485 0.13628 0.16533 0.17016 0.17238 0.17276 0.18216 0.18294 0.18570 0.18682 0.18859 0.18950 0.19301 0.19520 0.19812 0.20228 0.20936 0.21856 0.24036 0.27566 0.28423 0.29801 0.31827 0.32020 0.32275 0.32965 0.33044 0.33247 0.33319 0.33457 0.34704 0.34803 0.34876 0.35247 0.35488 0.35627 0.35751 0.35873 0.36147 0.36365 0.36532 0.36755 0.36818 0.37443 0.37605 0.39253 0.39454 0.40831 0.41248 0.41711 0.43095 0.44285 0.45311 0.50059 0.50344 0.51086 0.52859 0.53264 0.54627 Angle between quadratic step and forces= 70.56 degrees. 1 2 0.00046718 0.00000008 0.00000005 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 2.71178 2.70065 2.05920 2.69071 2.68172 2.61636 2.04804 2.62778 2.05530 2.65611 2.05251 2.65222 2.04860 2.58039 2.68842 2.68670 2.61276 2.05614 2.61746 2.04872 2.68328 2.04756 2.68048 2.04764 2.61452 2.07441 2.07440 2.06227 2.69075 2.75056 2.75089 2.08074 2.07137 2.06192 2.08047 2.07165 2.06166 2.27388 2.00328 2.00603 2.18054 2.07600 2.02584 2.12326 2.08916 2.06968 2.14054 2.07136 2.07120 2.10826 2.10887 2.06592 2.08898 2.08159 2.11262 2.07880 2.02240 2.18191 2.07928 2.19023 2.01267 2.14365 2.06982 2.06967 2.13501 2.08713 2.05963 2.11501 2.06740 2.10077 2.12261 2.06213 2.09826 2.03587 2.12293 2.12438 1.90585 1.90836 1.94562 1.90817 1.94577 1.84894 2.08582 2.08490 2.06461 1.96430 1.93523 1.90574 1.88680 1.89091 1.87840 1.96320 1.93712 1.90537 1.88672 1.89103 1.87793 2.06252 0.32042 -2.86593 -2.82240 0.27442 -2.89844 0.29378 0.24439 -2.84658 3.13084 0.04004 0.03286 -3.05794 -3.13651 0.01960 -0.03577 3.12034 -0.00589 -3.12936 3.08546 -0.03801 0.01131 -3.13043 3.13839 -0.00336 -0.02022 3.13427 3.10369 -0.02500 0.01752 -3.13824 -3.12391 0.00351 3.13094 0.00311 -3.14013 0.01174 -0.04413 3.10774 3.13265 0.04937 0.03997 -3.04331 0.00514 -3.13753 3.13645 -0.00622 0.00302 -3.11772 3.08718 -0.03356 0.03879 -3.10723 -3.10170 0.03547 -0.04284 3.10318 3.07747 -0.05970 -2.98271 -0.17396 0.15423 2.96298 1.06455 -1.07026 3.13881 1.07457 -1.04134 -3.10813 -1.73802 2.42925 0.36246 -1.05113 1.06526 3.13238 1.76164 -2.40515 -0.33803 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00001 -0.00010 -0.00007 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00005 -0.00006 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00005 0.00006 -0.00005 0.00006 0.00004 0.00003 0.00001 0.00003 0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00004 -0.00003 0.00005 -0.00041 -0.00039 -0.00036 -0.00034 -0.00004 -0.00005 -0.00009 -0.00010 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00009 -0.00004 -0.00005 -0.00003 -0.00004 0.00005 0.00007 0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00002 0.00007 0.00004 -0.00006 -0.00002 -0.00007 -0.00003 -0.00021 0.00001 -0.00025 -0.00003 0.00007 0.00007 0.00007 0.00029 0.00027 0.00028 0.00009 0.00006 0.00007 -0.00012 -0.00011 -0.00011 0.00009 0.00011 0.00010 -0.00003 0.00002 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00001 -0.00010 -0.00007 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00005 -0.00006 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00005 0.00006 -0.00005 0.00006 0.00004 0.00003 0.00001 0.00003 0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00004 -0.00003 0.00005 -0.00041 -0.00039 -0.00036 -0.00034 -0.00004 -0.00005 -0.00009 -0.00010 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00009 -0.00004 -0.00005 -0.00003 -0.00004 0.00005 0.00007 0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00002 0.00007 0.00004 -0.00006 -0.00002 -0.00007 -0.00003 -0.00021 0.00001 -0.00025 -0.00003 0.00007 0.00007 0.00007 0.00029 0.00027 0.00028 0.00009 0.00006 0.00007 -0.00012 -0.00011 -0.00011 0.00009 0.00011 0.00010 2.71175 2.70067 2.05921 2.69074 2.68176 2.61637 2.04804 2.62777 2.05530 2.65611 2.05251 2.65223 2.04860 2.58042 2.68845 2.68670 2.61276 2.05614 2.61748 2.04871 2.68329 2.04756 2.68046 2.04763 2.61457 2.07442 2.07441 2.06227 2.69066 2.75049 2.75083 2.08076 2.07137 2.06193 2.08048 2.07166 2.06167 2.27399 2.00323 2.00597 2.18060 2.07595 2.02583 2.12326 2.08918 2.06966 2.14055 2.07134 2.07120 2.10826 2.10887 2.06592 2.08896 2.08160 2.11262 2.07882 2.02239 2.18189 2.07922 2.19029 2.01267 2.14365 2.06982 2.06967 2.13501 2.08715 2.05961 2.11500 2.06740 2.10078 2.12259 2.06211 2.09829 2.03589 2.12289 2.12439 1.90578 1.90831 1.94568 1.90812 1.94583 1.84899 2.08584 2.08490 2.06464 1.96435 1.93526 1.90576 1.88678 1.89087 1.87837 1.96323 1.93716 1.90539 1.88670 1.89099 1.87790 2.06257 0.32001 -2.86632 -2.82277 0.27409 -2.89848 0.29373 0.24430 -2.84668 3.13086 0.04007 0.03286 -3.05793 -3.13654 0.01956 -0.03577 3.12032 -0.00589 -3.12938 3.08545 -0.03804 0.01131 -3.13044 3.13841 -0.00335 -0.02022 3.13427 3.10371 -0.02500 0.01752 -3.13823 -3.12390 0.00353 3.13086 0.00302 -3.14018 0.01169 -0.04417 3.10770 3.13270 0.04943 0.04001 -3.04325 0.00513 -3.13756 3.13645 -0.00624 0.00302 -3.11770 3.08716 -0.03356 0.03885 -3.10720 -3.10163 0.03550 -0.04290 3.10316 3.07739 -0.05973 -2.98292 -0.17395 0.15398 2.96295 1.06462 -1.07020 3.13888 1.07487 -1.04107 -3.10784 -1.73794 2.42932 0.36254 -1.05126 1.06515 3.13227 1.76173 -2.40505 -0.33793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001699 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.035688e-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 1.435 1.4291 1.0897 1.4239 1.4191 1.3845 1.0838 1.3906 1.0876 1.4056 1.0861 1.4035 1.0841 1.3655 1.4227 1.4217 1.3826 1.0881 1.3851 1.0841 1.4199 1.0835 1.4184 1.0836 1.3835 1.0977 1.0977 1.0913 1.4239 1.4555 1.4557 1.1011 1.0961 1.0911 1.1009 1.0963 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 130.2837 114.7793 114.9369 124.9358 118.946 116.0723 121.6538 119.7002 118.5838 122.644 118.68 118.6709 120.7944 120.8291 118.3686 119.6897 119.2662 121.0441 119.1064 115.8749 125.0141 119.1337 125.4911 115.3174 122.8222 118.5921 118.5832 122.3271 119.5837 118.0082 121.1814 118.4534 120.3652 121.6163 118.1513 120.2216 116.6466 121.6347 121.7182 109.1969 109.3411 111.4758 109.3298 111.4843 105.9367 119.5084 119.4558 118.2933 112.546 110.8806 109.191 108.1058 108.3413 107.6245 112.483 110.9886 109.1699 108.1012 108.3483 107.5977 118.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18.3589 -164.2059 -161.7118 15.7233 -166.0682 16.8321 14.0026 -163.097 179.384 2.294 1.8826 -175.2073 -179.709 1.1228 -2.0497 178.7821 -0.3374 -179.2994 176.7841 -2.1779 0.6482 -179.3607 179.8165 -0.1923 -1.1585 179.5806 177.8285 -1.4324 1.004 -179.808 -178.987 0.201 179.3899 0.1783 -179.9165 0.6728 -2.5286 178.0606 179.4876 2.8284 2.2901 -174.3691 0.2946 -179.7673 179.7054 -0.3565 0.1728 -178.6321 176.8821 -1.9227 2.2225 -178.0309 -177.7145 2.0321 -2.4547 177.7989 176.3258 -3.4206 -170.897 -9.9673 8.8368 169.7665 60.994 -61.3215 179.8407 61.5685 -59.6642 -178.0825 -99.5814 139.1859 20.7676 -60.2254 61.0347 179.472 100.9347 -137.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0298402411 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.435011 0.000000 2.535119 1.423864 0.000000 2.458521 1.419106 2.411927 0.000000 3.792062 2.452218 1.384519 2.776102 0.000000 2.792830 2.175111 1.083778 3.403314 2.127742 0.000000 3.753598 2.465043 2.797425 1.390560 2.421679 3.879642 0.000000 2.652880 2.162922 3.402241 1.087619 3.863668 4.312407 2.137243 0.000000 4.284812 2.851340 2.425908 2.415938 1.405553 3.396491 1.403493 3.394605 0.000000 4.684139 3.439032 2.153582 3.861832 1.086142 2.460005 3.397325 4.949276 2.146163 0.000000 4.599230 3.434663 3.881317 2.140744 3.413847 4.963411 1.084074 2.442362 2.171237 4.303342 0.000000 1.429124 2.598778 3.195700 3.822760 4.570825 2.954470 5.041314 4.055487 5.354030 5.265555 5.948794 0.000000 2.458863 3.831867 4.550825 4.901361 5.927841 4.267713 6.211927 4.897187 6.656839 6.625003 7.038130 1.422652 0.000000 2.534368 3.200025 3.233403 4.545595 4.525278 2.649837 5.551880 5.004465 5.549690 4.984086 6.545593 1.421740 2.403161 0.000000 3.746147 5.041932 5.548711 6.202608 6.929995 5.055838 7.474792 6.251196 7.799266 7.499191 8.342466 2.463309 1.382612 2.783312 0.000000 2.655376 4.069289 5.016684 4.902911 6.346647 4.908963 6.266971 4.688124 6.899128 7.141153 6.980234 2.165505 1.088063 3.395303 2.129549 0.000000 3.794793 4.577192 4.525601 5.923922 5.770303 3.783063 6.933541 6.335632 6.874255 6.091181 7.929689 2.458854 2.773640 1.385099 2.415531 3.861546 0.000000 2.795900 2.959504 2.650318 4.264186 3.782732 2.070040 5.059201 4.898753 4.866409 4.149407 6.080219 2.172238 3.396601 1.084136 3.865303 4.308502 2.122304 0.000000 4.316503 5.390250 5.576422 6.683823 6.899998 4.889298 7.833716 6.920003 7.935460 7.299978 8.783390 2.888977 2.441460 2.447526 1.419932 3.416260 1.418448 3.412055 0.000000 4.655342 5.228920 4.936851 6.576637 6.040696 4.105558 7.452936 7.089154 7.225603 6.196409 8.472158 3.421772 3.856207 2.123394 3.409172 4.943998 1.083562 2.405646 2.175628 0.000000 6.497552 5.102955 4.817417 4.234124 3.657596 5.754965 2.845024 4.881502 2.393318 3.954046 2.560956 7.671679 8.933158 7.909093 10.128539 9.064589 9.234297 7.185723 10.306928 9.541737 0.000000 6.486780 5.153126 5.053387 4.161703 4.032603 6.042640 2.833022 4.675438 2.720879 4.464007 2.356581 7.679148 8.930364 7.934469 10.137003 9.045700 9.267602 7.209229 10.334463 9.582545 1.097728 0.000000 6.496022 5.164631 5.053727 4.166625 4.028217 6.023827 2.835297 4.680931 2.723267 4.445562 2.354606 7.759970 8.928342 8.169665 10.182628 8.940889 9.522347 7.559572 10.493359 9.931476 1.097725 1.789540 0.000000 5.699409 6.753696 6.849160 8.061030 8.135904 6.078851 9.190805 8.300700 9.231767 8.442153 10.151923 4.272059 3.709417 3.714665 2.447695 4.575028 2.447388 4.568232 1.383545 2.702701 11.608291 11.646158 11.823517 0.000000 6.558845 7.427705 7.303332 8.769666 8.478032 6.450000 9.781000 9.126393 9.656842 8.635687 10.777521 5.150027 4.891384 4.237621 3.766389 5.851066 2.853207 4.832542 2.452870 2.512689 12.003074 12.038140 12.334572 1.455535 0.000000 6.528431 7.732338 8.001978 8.965117 9.335637 7.300233 10.184087 9.062803 10.359111 9.718009 11.093423 5.150830 4.234411 4.896309 2.852871 4.845955 3.763965 5.842299 2.452367 4.136752 12.727528 12.740429 12.869609 1.455710 2.499254 0.000000 6.584185 7.401909 7.303272 8.686620 8.435591 6.524613 9.668829 9.030899 9.561017 8.612998 10.637053 5.226497 5.103243 4.228021 4.101596 6.082967 2.925759 4.697526 2.804892 2.441164 11.851752 11.798970 12.252159 2.135408 1.101082 3.115155 0.000000 6.506443 7.213501 6.891274 8.599813 7.984134 5.950579 9.510010 9.075038 9.241661 8.023621 10.545486 5.149250 5.112189 4.083035 4.145545 6.127821 2.763344 4.528613 2.764453 2.185384 11.576313 11.688780 11.933159 2.111247 1.096121 3.333351 1.778769 0.000000 6.525762 7.798792 8.225156 8.937246 9.575165 7.634004 10.203354 8.925741 10.499052 10.048051 11.053657 5.211481 4.210384 5.093551 2.913859 4.709466 4.086032 6.050834 2.794215 4.541472 12.824210 12.748611 12.963118 2.134686 3.124034 1.100935 3.408952 4.084515 0.000000 6.475504 7.720635 8.040855 8.931349 9.391735 7.355695 10.175527 8.992805 10.392140 9.802015 11.070381 5.167301 4.096749 5.132657 2.774744 4.548304 4.155899 6.143781 2.774734 4.685215 12.759435 12.831124 12.813228 2.112847 3.328190 1.096272 4.077963 3.958210 1.778720 0.000000 4.583281 5.943468 6.540621 7.021041 7.924819 6.077558 8.336111 6.954465 8.744618 8.519274 9.154033 3.426865 2.124418 3.866318 1.083524 2.419425 3.410247 4.948029 2.178466 4.327080 11.045581 11.047079 11.039081 2.704538 4.142402 2.516378 4.563182 4.675870 2.447348 2.187889 0.000000 7.494311 6.078313 5.636938 5.294119 4.365585 6.492943 3.911585 5.970192 3.268766 4.422019 3.644839 8.614703 9.906522 8.753762 11.065878 10.080818 10.042865 7.969305 11.169354 10.272534 1.091304 1.785905 1.785777 12.440162 12.758053 13.606121 12.601251 12.272131 13.741186 13.654504 12.005596 0.000000 7.556699 8.715735 8.894351 9.978682 10.198410 8.131284 11.167581 10.113348 11.275570 10.508617 12.097735 6.158308 5.305827 5.769622 3.924423 5.932956 4.529170 6.647547 3.349266 4.691412 13.652413 13.678042 13.828453 2.086227 2.545952 1.090984 3.210687 3.399479 1.777216 1.765006 3.587487 14.502039 0.000000 7.578488 8.486399 8.364961 9.829744 9.537531 7.491060 10.856384 10.162672 10.730820 9.667802 11.852536 6.157292 5.765343 5.308311 4.531545 6.657695 3.923942 5.919359 3.349665 3.583966 13.081469 13.126911 13.405230 2.086443 1.091121 2.550643 1.777369 1.765296 3.236648 3.387154 4.697271 13.829563 2.122150 0.000000 1.089682 2.134816 3.444248 2.608565 4.574010 3.824669 3.992902 2.350933 4.810385 5.542726 4.645158 2.131425 2.607727 3.445409 3.985510 2.347953 4.579138 3.831043 4.843417 5.522221 6.828029 6.757066 6.690275 6.200691 7.205398 6.828236 7.244048 7.268647 6.709911 6.685956 4.624887 7.876041 7.898418 8.178183 0.000000 5.648056 4.213513 3.632054 3.698881 2.348466 4.475739 2.456334 4.585742 1.365485 2.532425 2.752570 6.682061 8.002608 6.770879 9.115913 8.259652 8.051548 5.998643 9.177986 8.299361 1.423886 2.092114 2.092214 10.439772 10.770639 11.616251 10.654344 10.285081 11.787268 11.666966 10.076714 2.017849 12.502244 11.839084 6.164359 0.000000 1.5935615 0.1349987 0.1258800 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 -750.506478288572 -750.506478289 1 0.7791 7.432424095844e+02 -4.086438141023e+03 1.420260175966e+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. 0.7791 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= 5.5607, EpsInf= 1.9260) 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=2222932088. 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= 1.48D+03 2.68D+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= 1.58D+02 2.10D+00. 108 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 2.57D+00 3.78D-01. 108 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 2.10D-02 1.76D-02. 108 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 9.14D-05 8.19D-04. 108 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 4.79D-07 4.89D-05. 60 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 1.52D-09 2.41D-06. 9 vectors produced by pass 7 Test12= 3.12D-14 1.00D-09 XBig12= 5.94D-12 1.45D-07. 2 vectors produced by pass 8 Test12= 3.12D-14 1.00D-09 XBig12= 2.12D-14 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 719 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.352 9.245 544.717 -12.506 -10.369 221.915 132.835 14.232 565.515 -20.306 -7.959 298.213 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 0.06619 -0.02747 0.01853 0.02304 -0.01282 -0.00244 -0.01297 -0.00266 0.01770 0.00111 0.00103 -0.02714 0.02065 0.01916 -0.01196 -0.00241 -0.01153 -0.00256 0.01449 0.00089 -0.00082 0.00064 0.00062 0.01593 -0.00175 -0.00157 0.00199 0.00119 0.00190 0.00139 0.00094 -0.00007 0.00001 0.00004 -0.00914 0.00832 74.40635 -30.88229 20.82918 25.89940 -14.41751 -10.92499 -14.58563 -11.89533 19.90119 4.95876 4.62099 -30.51506 23.21684 21.53794 -13.44041 -10.75602 -12.96305 -11.45623 16.28632 3.95783 -0.92111 2.86832 2.76655 5.14632 -1.97029 -1.76418 8.90831 5.33667 8.49641 6.21355 4.18450 -0.31090 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3731 37.1347 57.1341 73.1588 92.0608 93.9382 135.4048 156.8757 191.2865 202.8208 227.2385 244.5369 272.6924 297.6482 322.0767 350.4482 384.0460 419.9025 425.5178 431.3884 466.8458 489.9605 521.2129 527.8002 541.1946 598.4119 643.7841 649.8077 700.9236 718.4314 743.6554 757.9940 771.7312 808.8011 817.6721 828.1688 837.5524 850.8425 895.6813 941.6915 944.7541 951.1413 964.9784 978.0428 1014.4595 1019.3664 1065.5460 1088.0978 1149.4365 1150.6474 1152.6986 1177.2992 1184.1144 1204.7209 1209.3276 1217.4764 1225.4089 1247.6977 1264.9305 1278.9855 1297.0389 1343.4476 1347.7082 1360.3780 1372.0574 1397.0820 1444.6152 1468.8532 1483.3941 1497.6138 1505.6355 1509.4556 1512.4265 1515.1514 1517.8290 1529.0664 1536.0444 1541.7110 1550.1472 1559.5645 1572.8043 1591.1457 1640.6111 1653.2291 3001.6924 3009.3326 3027.9345 3075.3959 3077.6386 3089.7755 3145.9305 3148.1677 3158.6982 3159.4486 3174.5408 3179.6007 3200.8222 3211.5926 3224.1864 3226.3535 3227.8796 3235.2972 3.7607 3.9543 3.3787 3.2494 3.2160 2.7277 2.2852 3.4380 3.0679 2.5231 1.4899 1.8014 1.3061 3.2455 3.3221 4.2345 3.3630 3.5516 3.3012 3.3287 4.0235 3.5965 2.2863 2.4692 3.3335 4.7560 6.9646 6.6720 2.1776 4.1437 4.5774 2.2748 4.3732 1.2728 1.4888 1.8808 2.3147 2.1525 5.0146 1.3087 1.3177 1.2986 3.0120 1.2928 2.7043 2.9131 5.8800 1.5448 1.2769 1.4031 1.3475 1.6603 1.2710 1.7485 1.2362 1.4001 1.5776 1.9359 1.5981 2.7016 3.4534 4.0611 1.6601 2.7662 2.0061 3.2557 2.4059 1.3522 2.0968 1.2408 1.3243 1.0579 1.5845 1.1244 1.0459 1.0908 1.1200 2.0404 1.2085 1.9178 4.6113 5.4897 4.8735 5.0152 1.0483 1.0524 1.0340 1.0919 1.0908 1.1071 1.0859 1.0988 1.0963 1.1009 1.0888 1.0889 1.0888 1.0880 1.0917 1.0909 1.0917 1.0914 0.0019 0.0032 0.0065 0.0102 0.0161 0.0142 0.0247 0.0498 0.0661 0.0612 0.0453 0.0635 0.0572 0.1694 0.2030 0.3064 0.2922 0.3690 0.3522 0.3650 0.5167 0.5087 0.3659 0.4053 0.5753 1.0034 1.7007 1.6599 0.6303 1.2601 1.4915 0.7701 1.5345 0.4906 0.5865 0.7600 0.9567 0.9181 2.3703 0.6838 0.6929 0.6922 1.6525 0.7286 1.6397 1.7835 3.9335 1.0776 0.9940 1.0946 1.0549 1.3558 1.0499 1.4951 1.0652 1.2227 1.3957 1.7756 1.5066 2.6038 3.4229 4.3186 1.7765 3.0162 2.2251 3.7440 2.9583 1.7189 2.7184 1.6396 1.7688 1.4202 2.1355 1.5209 1.4196 1.5026 1.5570 2.8574 1.7109 2.7482 6.7209 8.1887 7.7287 8.0761 5.5648 5.6151 5.5855 6.0847 6.0874 6.2272 6.3322 6.4162 6.4445 6.4748 6.4650 6.4859 6.5722 6.6117 6.6866 6.6905 6.7019 6.7308 2.8671 0.5556 2.4810 2.8567 5.6782 12.9138 4.2498 1.4628 1.2351 0.4925 0.9090 4.6970 1.4260 1.3751 1.4441 2.8167 6.5881 18.5224 5.1461 0.0446 2.6472 3.6018 19.5846 0.8601 55.3940 10.5608 0.1415 2.7810 4.3480 2.5906 1.9951 1.0542 17.6987 2.4200 7.6367 41.2417 86.6401 29.2452 0.1562 0.1253 0.4644 0.2875 62.3476 3.6170 0.9580 0.7896 148.9578 35.5445 9.2286 14.4167 120.0725 3.8712 1.3238 40.9190 193.6287 14.9186 28.8709 32.8791 21.6922 107.3658 608.9547 110.6394 6.2380 14.7038 12.7857 563.5806 52.9637 2.1893 18.9423 100.9371 117.6352 4.3036 2.3637 13.2560 7.4712 106.7719 8.8908 105.9533 130.0301 124.8130 9.1268 5.2107 528.7216 200.4722 103.5803 226.2977 120.0389 42.6621 59.6617 51.8945 24.4808 4.5671 61.1835 36.7018 23.7147 26.9946 25.0412 15.9636 33.0866 31.9904 9.5620 19.0376 0.12 0.00 0.03 0.10 0.00 0.03 0.16 -0.01 0.06 0.00 0.02 0.00 0.11 -0.01 0.04 0.24 -0.03 0.10 -0.06 0.02 -0.02 -0.05 0.03 -0.02 -0.01 0.01 0.00 0.15 -0.02 0.06 -0.14 0.03 -0.05 0.11 0.00 0.02 0.04 0.01 0.01 0.15 -0.03 0.01 -0.02 0.01 0.00 0.01 0.03 0.02 0.10 -0.03 0.00 0.21 -0.05 0.01 0.00 -0.01 0.00 0.12 -0.05 -0.01 -0.24 0.04 -0.08 -0.25 0.15 -0.15 -0.32 -0.05 -0.05 -0.07 0.00 -0.01 -0.07 -0.04 -0.02 -0.21 0.01 -0.02 -0.05 -0.11 -0.03 -0.02 0.00 -0.01 -0.24 -0.07 -0.07 -0.24 0.08 0.02 -0.08 0.03 0.00 -0.29 0.04 -0.10 -0.26 0.01 -0.02 -0.14 -0.03 -0.03 0.09 0.01 0.03 -0.07 0.01 -0.02 -0.05 0.00 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