Gaussian 09 GINC-KIMIK2092 EGARCIAP Opt freq EM64L-G09RevD.01 13-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.0012,-1.4327,-.1477;.5962,-.7073,.9255;.0788,-.9369,1.8592;1.6449,-.9898,1.0393;.4706,.746,.5752;1.5505,1.4574,.0574;-.7529,1.4028,.717;1.4141,2.7954,-.3021;2.5056,.9595,-.0703;-.8888,2.7361,.3548;-1.6045,.8586,1.1105;.1943,3.4573,-.1577;2.2676,3.3318,-.702;-1.848,3.229,.4719;.0444,4.9134,-.5211;-.8837,5.0925,-1.0692;.013,5.5407,.3751;.8757,5.2608,-1.137;-2.6725,-1.4861,-.8392;-1.738,-1.4847,-1.0591;-2.9369,-2.5183,.1146;-2.3611,-2.3425,.9992;-3.9781,-2.5181,.3608;-2.6692,-3.4665,-.3027;2.0856,-3.6097,-.6232;1.5561,-2.8178,-.5041;1.4606,-4.7072,.0473;.4839,-4.8648,-.3604;2.0501,-5.5899,-.0874;1.38,-4.4881,1.0915; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17452.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman b3lyp 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.4255 1.9643 2.1127 1.0919 1.092 1.5002 1.393 1.3958 1.3922 1.0846 1.3882 1.0846 1.3952 1.0845 1.3985 1.0848 1.5082 1.0926 1.0944 1.0914 0.96 1.43 1.07 1.07 1.07 0.96 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 27 28 29 30 29 30 30 137.0912 98.8238 123.7817 109.8101 110.3448 106.3951 108.157 111.3219 110.8194 121.1023 120.3692 118.4868 120.7204 119.4731 119.8058 120.7459 119.2737 119.9798 120.988 119.5666 119.4453 120.9993 119.658 119.3426 118.0578 121.3277 120.6079 111.3179 111.0394 111.5694 107.0049 108.161 107.5448 109.5 139.0772 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 26 26 25 25 28 28 -1 -2 165.4137 estimate D2E/DX2|estimate D2E/DX2 180.8667 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 19 25 25 25 2 2 2 2 2 2 20 20 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 21 27 27 27 3 4 5 3 4 5 19 19 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 24 28 29 30 64.412 -176.4555 -56.1748 -109.0369 10.0955 130.3762 -44.3625 127.842 101.0886 -70.6312 -101.0797 76.536 139.3121 -43.0723 18.8939 -163.4905 178.075 -1.637 0.4155 -179.2964 -177.919 1.7794 -0.2417 179.4567 -0.1944 179.9097 179.5166 -0.3792 -0.1577 179.9663 -179.854 0.27 -0.2037 178.8673 179.6923 -1.2367 0.3782 -178.6998 -179.7455 1.1765 136.7279 -104.1635 15.7943 -44.2247 74.8839 -165.1583 -52.1495 59.8889 179.8889 -60.1111 59.8889 179.8889 -60.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F 30 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= 229 RedAO= T EigKep= 4.14D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 57 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00009 0.00078 0.00207 0.00346 0.00632 0.01054 0.01476 0.01574 0.01773 0.01965 0.02160 0.02171 0.02194 0.02205 0.02227 0.02390 0.02818 0.03191 0.03769 0.04044 0.05400 0.06065 0.06829 0.07034 0.07247 0.07254 0.09551 0.09894 0.10150 0.10388 0.10572 0.13013 0.14557 0.15489 0.15801 0.15936 0.15991 0.16003 0.16031 0.16067 0.16148 0.16212 0.16370 0.16557 0.16828 0.17868 0.20952 0.21829 0.22763 0.23046 0.23987 0.24998 0.28776 0.30631 0.31328 0.32301 0.34209 0.34410 0.34514 0.34736 0.34972 0.35383 0.35439 0.35488 0.35627 0.35988 0.36929 0.37061 0.37270 0.37739 0.38908 0.39857 0.41533 0.41899 0.42587 0.45501 0.46118 0.46421 0.47769 0.47969 0.50271 0.51245 0.54037 -6.08503598e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.60377 2.98030 2.96385 2.11191 2.10797 2.89249 2.65082 2.64049 2.63423 2.05931 2.64344 2.05066 2.65402 2.05776 2.64496 2.05783 2.85740 2.06967 2.07581 2.07226 1.93395 2.66413 2.08415 2.07658 2.08644 1.93116 2.66473 2.08089 2.07774 2.09226 1.96738 1.81982 1.68278 1.97727 1.95653 2.00076 1.80812 1.84971 1.85632 2.11288 2.11274 2.05751 2.11577 2.08241 2.08498 2.11049 2.06250 2.11002 2.11155 2.08900 2.08261 2.11718 2.08541 2.08059 2.05385 2.10811 2.12112 1.94592 1.94428 1.94610 1.87420 1.88431 1.86519 1.86541 3.14124 1.96506 1.89936 1.96825 1.87812 1.87512 1.87378 1.83845 1.96260 1.90547 1.97057 1.88872 1.86349 1.86898 3.05237 3.21676 0.92421 2.96294 -1.20183 -0.88021 1.15853 -3.00625 0.97256 2.86483 1.49829 -0.50321 -2.92866 0.22409 1.16035 -1.97009 -0.75623 2.39652 -3.12803 0.02105 0.00275 -3.13135 3.12540 0.00357 -0.00538 -3.12721 0.00103 -3.13424 3.13512 -0.00015 0.00433 -3.13983 3.12562 -0.01855 -0.00219 3.12405 3.13311 -0.02383 -0.00045 -3.12658 -3.13948 0.01759 2.87865 -1.31108 0.77106 -0.27889 1.81456 -2.38648 -1.21762 0.97757 3.05816 -1.14787 0.82150 2.91794 -1.28854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00143 -0.00146 0.00006 0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00069 -0.00071 -0.00070 -0.00071 -0.00073 -0.00072 0.00143 0.00009 0.00009 0.00009 -0.00008 -0.00008 -0.00008 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00007 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00005 -0.00004 -0.00007 -0.00008 -0.00007 -0.00010 0.00145 0.00152 0.00004 0.00007 0.00015 0.00015 0.00012 0.00013 0.00011 0.00012 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00010 -0.00152 0.00019 0.00019 0.00020 -0.00020 -0.00019 -0.00020 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00007 0.00011 0.00015 0.00015 0.00015 0.00014 0.00014 0.00013 0.00014 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00080 -0.00082 -0.00082 -0.00079 -0.00082 -0.00081 -0.00009 0.00028 0.00028 0.00030 -0.00028 -0.00027 -0.00027 2.60376 2.98030 2.96385 2.11191 2.10797 2.89249 2.65081 2.64050 2.63424 2.05931 2.64343 2.05066 2.65401 2.05775 2.64497 2.05783 2.85739 2.06967 2.07582 2.07226 1.93394 2.66414 2.08415 2.07658 2.08642 1.93117 2.66472 2.08088 2.07774 2.09226 1.96732 1.81987 1.68278 1.97728 1.95652 2.00077 1.80812 1.84971 1.85631 2.11288 2.11274 2.05752 2.11577 2.08242 2.08498 2.11049 2.06250 2.11002 2.11155 2.08900 2.08261 2.11718 2.08541 2.08059 2.05385 2.10812 2.12110 1.94592 1.94426 1.94611 1.87418 1.88432 1.86520 1.86538 3.14120 1.96504 1.89936 1.96823 1.87813 1.87513 1.87380 1.83848 1.96260 1.90547 1.97056 1.88872 1.86349 1.86898 3.05243 3.21672 0.92416 2.96290 -1.20189 -0.88027 1.15847 -3.00632 0.97258 2.86490 1.49840 -0.50306 -2.92851 0.22424 1.16049 -1.96994 -0.75610 2.39666 -3.12801 0.02108 0.00277 -3.13133 3.12536 0.00357 -0.00541 -3.12721 0.00103 -3.13422 3.13512 -0.00014 0.00436 -3.13984 3.12562 -0.01858 -0.00219 3.12406 3.13309 -0.02385 -0.00046 -3.12659 -3.13945 0.01760 2.87786 -1.31191 0.77024 -0.27968 1.81375 -2.38729 -1.21771 0.97785 3.05844 -1.14757 0.82122 2.91767 -1.28882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001375 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.118312e-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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3779 1.5771 1.5684 1.1176 1.1155 1.5306 1.4028 1.3973 1.394 1.0897 1.3988 1.0852 1.4044 1.0889 1.3997 1.089 1.5121 1.0952 1.0985 1.0966 1.0234 1.4098 1.1029 1.0989 1.1041 1.0219 1.4101 1.1012 1.0995 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 27 28 29 30 29 30 30 112.7226 104.268 96.4161 113.2894 112.1008 114.6353 103.5975 105.9808 106.3592 121.0591 121.0511 117.8869 121.2247 119.3136 119.4603 120.9222 118.1727 120.8952 120.9829 119.6911 119.325 121.3056 119.4849 119.2093 117.677 120.7856 121.5314 111.4929 111.3989 111.5034 107.3838 107.9631 106.8678 106.8802 179.9796 112.5895 108.8253 112.7722 107.6081 107.4367 107.3598 105.3353 112.4487 109.1751 112.9052 108.2156 106.7702 107.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 26 25 28 -1 174.8878 -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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 19 25 25 2 2 2 2 2 2 20 20 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 21 27 27 3 4 5 3 4 5 19 19 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 24 28 29 52.9532 169.7641 -68.8597 -50.4323 66.3786 -172.2452 55.7233 164.1428 85.8459 -28.8319 -167.7997 12.8392 66.4833 -112.8777 -43.3287 137.3103 -179.223 1.2064 0.1576 -179.413 179.0723 0.2047 -0.3084 -179.1761 0.0593 -179.5787 179.6293 -0.0087 0.2483 -179.8993 179.085 -1.0626 -0.1254 178.9951 179.5139 -1.3656 -0.026 -179.1396 -179.8788 1.0076 164.9347 -75.1194 44.1786 -15.9791 103.9667 -136.7352 -69.7644 56.0105 175.2194 -65.7682 47.0683 167.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0207830385 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 0 168.10520000000002 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2485;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5726,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3118,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.2961,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.984,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; 0.000000 1.377855 0.000000 2.089284 1.117576 0.000000 2.073486 1.115490 1.754841 0.000000 2.449402 1.530638 2.129258 2.132836 0.000000 3.735786 2.554613 2.851666 2.704767 1.402753 0.000000 2.839485 2.549825 3.183709 3.323277 1.397288 2.398681 0.000000 4.879893 3.842344 4.146319 4.055439 2.436850 1.393976 2.779269 0.000000 4.084305 2.749867 2.839656 2.551235 2.156862 1.089738 3.388553 2.150562 0.000000 4.234984 3.840448 4.382138 4.493761 2.432697 2.772519 1.398846 2.399505 3.862197 0.000000 2.461565 2.722345 3.387617 3.616182 2.135828 3.377449 1.085162 3.864314 4.278346 2.166382 0.000000 5.107755 4.374712 4.796695 4.814109 2.844146 2.435424 2.439356 1.404448 3.416559 1.399653 3.424068 0.000000 5.842252 4.706370 4.910265 4.762776 3.417824 2.152357 3.868114 1.088918 2.469301 3.389432 4.953140 2.157831 0.000000 4.859681 4.703595 5.262838 5.422009 3.412557 3.861429 2.154552 3.389497 4.951123 1.088955 2.492138 2.152309 4.293678 0.000000 6.586658 5.886565 6.274096 6.299444 4.356098 3.821855 3.831489 2.536274 4.686082 2.541448 4.706340 1.512069 2.734253 2.742840 0.000000 6.880249 6.377021 6.854027 6.863787 4.870458 4.594603 4.060357 3.434700 5.545996 2.668684 4.753298 2.167801 3.775059 2.426595 1.095220 0.000000 7.122992 6.356173 6.568716 6.835383 4.856354 4.247458 4.399723 2.965430 5.033344 3.170701 5.263617 2.169108 2.991877 3.345622 1.098471 1.767775 0.000000 7.162884 6.377093 6.810568 6.617262 4.870082 4.120687 4.538836 2.768214 4.833282 3.352341 5.470110 2.168976 2.618561 3.641809 1.096593 1.772799 1.763009 0.000000 2.600511 3.380641 3.437500 4.421780 3.795168 5.094627 3.431140 5.893952 5.692760 4.533500 2.631063 5.681690 6.924240 4.747714 6.952914 7.042646 7.245555 7.820934 0.000000 1.577107 2.462621 2.696328 3.454821 3.079459 4.429497 2.949556 5.369086 4.960433 4.232060 2.229283 5.313458 6.395101 4.620836 6.691811 6.862802 7.084775 7.461620 1.023404 0.000000 3.298300 3.557192 3.238178 4.644603 3.775231 4.837850 3.561779 5.558163 5.385852 4.490066 3.108222 5.430657 6.500360 4.797567 6.640063 6.853699 6.729556 7.552373 1.409796 1.967937 0.000000 3.330944 3.239298 2.966007 4.329168 3.053151 3.967343 2.806444 4.550574 4.602776 3.581017 2.639495 4.407353 5.474626 3.979094 5.594059 5.871944 5.650819 6.505116 2.097233 2.328190 1.102883 0.000000 4.333591 4.644521 4.309986 5.738255 4.733937 5.735800 4.333010 6.298832 6.335508 5.052540 3.832405 6.015622 7.219380 5.173165 7.069960 7.189340 7.054124 8.055370 2.048137 2.884602 1.098880 1.776829 0.000000 3.445208 3.551914 2.933943 4.533635 4.068557 5.014501 4.211540 5.894453 5.350490 5.227660 3.891680 6.008754 6.754131 5.684149 7.277870 7.618693 7.319843 8.129125 2.100365 2.394245 1.104095 1.779084 1.774985 0.000000 2.586312 3.198148 3.124334 3.354217 4.688435 5.712147 5.343881 7.030913 5.652640 6.737850 4.947964 7.499924 7.855713 7.381599 9.002737 9.386588 9.433029 9.551976 3.813869 3.136657 4.374500 4.863237 5.287174 3.917637 0.000000 1.568404 2.328858 2.498795 2.624870 3.769472 4.882112 4.360490 6.160176 4.949036 5.758061 3.965737 6.556097 7.034398 6.395844 8.054671 8.406977 8.528417 8.608275 3.183583 2.345204 3.836174 4.188574 4.825030 3.584817 1.021925 0.000000 3.184538 3.686677 3.253469 4.125581 5.043910 6.060702 5.606141 7.319970 6.045592 6.950256 5.178477 7.732657 8.147784 7.544875 9.196871 9.585728 9.481443 9.854270 3.441525 3.091731 3.703415 4.379324 4.468092 3.021805 1.410113 1.948066 0.000000 3.089959 3.815536 3.483691 4.490544 4.983873 6.135015 5.276316 7.284131 6.308075 6.578666 4.695030 7.501053 8.190906 7.040415 8.916360 9.202244 9.186310 9.662016 2.572599 2.481161 2.963838 3.813988 3.608426 2.463303 2.094479 2.248184 1.101162 0.000000 4.230773 4.749213 4.279777 5.091656 6.132467 7.112494 6.702221 8.387125 7.030577 8.044334 6.245064 8.825454 9.187719 8.620358 10.286620 10.677598 10.549323 10.944326 4.342293 4.106533 4.586164 5.349554 5.212163 3.832962 2.053237 2.865919 1.099491 1.782796 0.000000 3.388361 3.478484 2.743006 3.929611 4.743558 5.583013 5.451767 6.831950 5.476579 6.726630 5.207856 7.356437 7.579785 7.407441 8.798427 9.284862 8.986862 9.443920 3.651057 3.314746 3.503269 4.022334 4.297639 2.612733 2.104651 2.430870 1.107177 1.772554 1.774823 0.000000 1.4737485 0.3315705 0.2947286 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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= 229 RedAO= T EigKep= 4.22D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 -5.81153571e-02 2.19345039e+00 9.91641065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 0.019465556 -0.005991939 0.006695977 -0.026758504 -0.021258051 -0.044011657 -0.001645803 0.003208669 0.015702645 0.011971291 0.001692251 0.006830876 0.007346244 -0.001616621 0.012221506 -0.000236951 0.001731650 -0.001207165 -0.002185112 0.002209986 0.000864275 0.001309323 0.001495909 -0.002312824 0.002673330 -0.001264032 0.000525758 -0.002520622 -0.000313085 0.000126771 -0.001723859 -0.001427155 0.000216728 0.000888580 0.003922371 -0.001973087 0.002252293 0.001980561 -0.001220142 -0.002588238 0.001746257 0.000396014 -0.000066404 -0.000915430 0.000784143 -0.002042169 0.000989458 -0.001465709 -0.000138501 0.002344083 0.001842517 0.001764365 0.001072001 -0.001487358 -0.036903330 0.001532811 -0.005212685 0.024397741 -0.000293213 0.016234296 0.018700820 0.022761106 -0.020304155 0.009917515 -0.000985222 0.017424930 -0.017557788 0.002080547 0.001227462 0.003083817 -0.021997700 -0.002968186 0.024060264 -0.020842653 -0.006456904 -0.026170968 0.017612081 0.005649001 0.005666611 0.032036966 -0.011717603 -0.020018300 -0.007785616 -0.004226429 0.011127878 -0.012252406 -0.003667765 -0.004069080 -0.001473585 0.021488767 0.044011657 0.012295809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.083566647524 -617.083567289612 -0.000000642089 -617.083567296554 -0.000000006941 -617.083567298219 -0.000000001665 -617.083567298316 -0.000000000097 -617.083567298328 -0.000000000012 -617.083567298 6 6.113785213786e+02 -3.047492743075e+03 1.022517711669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355674591. IVT= 426819 IEndB= 426819 NGot= 2952790016 MDV= 2605583918 LenX= 2605583918 LenY= 2605531036 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT18955.300S 2024-03-13T17:50:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.762758 -0.059186 0.045301 0.049239 0.175017 -0.214060 -0.191407 -0.205591 0.115733 -0.202751 0.117764 0.160902 0.117444 0.117631 -0.533084 0.157043 0.159320 0.154794 -0.695783 0.399697 -0.195037 0.135942 0.134463 0.122806 -0.707758 0.393063 -0.203835 0.133892 0.147311 0.133888 -1.00000 -10.19186 -10.18124 -10.17356 -10.17290 -10.17147 -10.17089 -10.16749 -10.16344 -0.95943 -0.95269 -0.89933 -0.83565 -0.75668 -0.72435 -0.68020 -0.64135 -0.63669 -0.60759 -0.58527 -0.54665 -0.47612 -0.46672 -0.45340 -0.44242 -0.43192 -0.40931 -0.40587 -0.40102 -0.39673 -0.39625 -0.38848 -0.38483 -0.37989 -0.37131 -0.34376 -0.33056 -0.32317 -0.31455 -0.29404 -0.28685 -0.23535 -0.22842 -0.21921 -0.21667 -0.18873 -0.18144 0.01364 0.01879 0.10203 0.11520 0.13521 0.14163 0.15399 0.15801 0.16254 0.16640 0.18214 0.18663 0.19077 0.19696 0.19707 0.20966 0.21666 0.22509 0.23465 0.24619 0.24871 0.26503 0.29021 0.32216 0.33702 0.35576 0.36550 0.37281 0.40358 0.49290 0.52396 0.53036 0.53423 0.54848 0.55443 0.56220 0.56575 0.57529 0.57932 0.59546 0.60062 0.61179 0.61570 0.63308 0.63710 0.65849 0.67109 0.67966 0.70678 0.72665 0.73622 0.74747 0.76038 0.76451 0.78025 0.79751 0.82534 0.83570 0.84523 0.84740 0.86469 0.88023 0.88188 0.88766 0.89515 0.90396 0.91788 0.92740 0.93087 0.94543 0.96157 0.96978 0.97646 0.99884 1.00224 1.02299 1.03894 1.04450 1.06191 1.09027 1.11031 1.12573 1.14352 1.15079 1.18960 1.20166 1.21746 1.22358 1.26623 1.27992 1.29709 1.32795 1.38113 1.40668 1.43719 1.44493 1.47574 1.49086 1.49808 1.50235 1.50532 1.51692 1.53376 1.53657 1.54155 1.57749 1.65851 1.71108 1.73595 1.75773 1.79590 1.80364 1.82733 1.83260 1.83840 1.84807 1.86905 1.89116 1.92440 1.93259 1.94214 2.00325 2.01623 2.04730 2.08628 2.09412 2.10408 2.12784 2.13366 2.15006 2.15976 2.16784 2.17381 2.18610 2.20116 2.22495 2.24727 2.29368 2.31634 2.33088 2.35323 2.35900 2.38743 2.40924 2.41784 2.45018 2.45164 2.45495 2.49880 2.51885 2.61632 2.63474 2.64693 2.66616 2.68599 2.77519 2.80916 2.84580 2.88143 2.90427 2.90948 2.94752 3.00426 3.12093 3.42566 3.89260 3.95731 4.10850 4.13428 4.16497 4.21394 4.23940 4.26356 4.28164 4.33386 4.37001 4.48617 4.73591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.746770 -0.031824 0.078472 0.075483 0.118235 -0.200134 -0.190244 -0.199719 0.118686 -0.209921 0.126274 0.163286 0.122749 0.121166 -0.533547 0.156693 0.161742 0.158178 -0.714055 0.442323 -0.201441 0.117179 0.120621 0.109979 -0.726017 0.426057 -0.207340 0.128631 0.114319 0.100937 -1.00000 -2.01116679e-01 4.35468494e+00 2.24326351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5112 11.0685 5.7018 12.4613 -92.1203 -117.4743 -89.5207 4.2581 2.5212 -12.6604 7.5848 -17.7692 10.1844 4.2581 2.5212 -12.6604 0.8740 158.9919 33.3615 -37.3788 39.3216 20.3286 -7.9199 13.9004 57.1087 -0.9978 -841.3422 -4442.4835 -334.7776 -5.8360 14.0110 163.2189 -213.5567 22.8942 -77.0065 -903.9864 -189.3352 -767.7533 -48.9463 53.9133 8.7098 0 -617.0835673 7.035E-9 1.404E-4 5.639109,-13.2109864,7.5718774,3.1658102,1.8744778,-9.4126669 C01 [X(C10H17O3)] -0.153218 4.1191826 1.9996806 -0.000129585 0.000020622 -0.000395096 -0.000003656 0.000002108 0.000001347 0.000000598 0.000002162 0.000002646 0.000002057 0.000002257 0.000003397 0.000001904 0.000002524 0.000002687 -0.000003414 0.000000651 0.000001156 -0.000000156 0.000001163 -0.000002770 -0.000005708 0.000000715 0.000000319 -0.000002602 0.000003781 0.000002627 -0.000003042 -0.000002892 -0.000000783 0.000001126 -0.000003302 -0.000001776 -0.000001952 0.000000089 -0.000002123 -0.000005410 0.000003019 -0.000000366 -0.000000858 -0.000002368 -0.000005451 -0.000004951 -0.000000795 -0.000008011 -0.000005702 -0.000002109 -0.000003929 -0.000008220 0.000000033 -0.000002313 -0.000006998 -0.000000141 -0.000001138 -0.000213752 0.000028088 -0.000619789 0.000358221 -0.000049947 0.001019263 0.000001291 -0.000003255 0.000000506 -0.000001044 -0.000000832 -0.000003097 0.000000398 -0.000003357 -0.000003915 0.000001290 0.000000666 -0.000002767 0.000007044 0.000006114 0.000004550 0.000004391 -0.000005657 0.000002244 0.000000999 -0.000000859 0.000003375 0.000007821 -0.000000671 0.000002007 0.000006128 0.000000774 0.000003881 0.000003785 0.000001418 0.000003321 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2485;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5726,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3118,-.6359;-1.0761,.2541,-1.2721;-.0421,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.2961,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.984,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; Gaussian 09 GINC-KIMIK2092 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4556,-1.6727,-1.2485;1.1971,-.9304,-.3554;1.1822,-1.3442,.6826;2.2813,-.9189,-.6177;.768,.5336,-.2316;1.5726,1.4697,.4349;-.4438,.9773,-.7674;1.1777,2.8004,.5636;2.5269,1.151,.8534;-.8422,2.3118,-.6359;-1.0761,.2541,-1.2721;-.042,3.2474,.0299;1.8249,3.5075,1.0801;-1.7922,2.6319,-1.0612;-.4765,4.6867,.1916;-1.2961,4.9375,-.4902;-.8265,4.8872,1.2134;.3501,5.3804,-.0035;-1.984,-2.0713,-.4411;-1.0239,-1.9146,-.7589;-2.0238,-1.7287,.9259;-1.6801,-.6978,1.1145;-3.0614,-1.8031,1.28;-1.4126,-2.4012,1.553;1.2273,-4.0985,-.7917;.9537,-3.1445,-1.0352;.3787,-4.47,.2714;-.6765,-4.2266,.0718;.4565,-5.5547,.4335;.6447,-3.9784,1.2271; 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-17453.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 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3779 1.5771 1.5684 1.1176 1.1155 1.5306 1.4028 1.3973 1.394 1.0897 1.3988 1.0852 1.4044 1.0889 1.3997 1.089 1.5121 1.0952 1.0985 1.0966 1.0234 1.4098 1.1029 1.0989 1.1041 1.0219 1.4101 1.1012 1.0995 1.1072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 1 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 20 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 19 22 23 24 23 24 24 27 28 29 30 29 30 30 112.7226 104.268 96.4161 113.2894 112.1008 114.6353 103.5975 105.9808 106.3592 121.0591 121.0511 117.8869 121.2247 119.3136 119.4603 120.9222 118.1727 120.8952 120.9829 119.6911 119.325 121.3056 119.4849 119.2093 117.677 120.7856 121.5314 111.4929 111.3989 111.5034 107.3838 107.9631 106.8678 106.8802 179.9796 112.5895 108.8253 112.7722 107.6081 107.4367 107.3598 105.3353 112.4487 109.1751 112.9052 108.2156 106.7702 107.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 1 1 26 26 25 25 28 28 -1 -2 174.8878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.3069 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 21 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 19 25 25 25 2 2 2 2 2 2 20 20 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 21 21 21 27 27 27 3 4 5 3 4 5 19 19 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 1 22 23 24 28 29 30 52.9532 169.7641 -68.8597 -50.4323 66.3786 -172.2452 55.7233 164.1428 85.8459 -28.8319 -167.7997 12.8392 66.4833 -112.8777 -43.3287 137.3103 -179.223 1.2064 0.1576 -179.413 179.0723 0.2047 -0.3084 -179.1761 0.0593 -179.5787 179.6293 -0.0087 0.2483 -179.8993 179.085 -1.0626 -0.1254 178.9951 179.5139 -1.3656 -0.026 -179.1396 -179.8788 1.0076 164.9347 -75.1194 44.1786 -15.9791 103.9667 -136.7352 -69.7644 56.0105 175.2194 -65.7682 47.0683 167.1854 -73.828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00009 0.00074 0.00157 0.00231 0.00514 0.00914 0.01263 0.01603 0.01685 0.01780 0.02054 0.02066 0.02222 0.02411 0.02540 0.02656 0.02689 0.02742 0.02902 0.03279 0.04358 0.04826 0.05572 0.05914 0.05923 0.06093 0.08204 0.09280 0.09380 0.09468 0.09544 0.09929 0.11621 0.11746 0.12210 0.12456 0.13019 0.13105 0.13184 0.13795 0.14531 0.14797 0.14898 0.17801 0.18186 0.18966 0.19006 0.19220 0.19283 0.19371 0.19426 0.19900 0.20761 0.24956 0.27425 0.27988 0.28233 0.29539 0.30497 0.31309 0.31473 0.32031 0.32607 0.32778 0.32799 0.33063 0.33718 0.34097 0.34576 0.35086 0.35433 0.35597 0.36510 0.38153 0.39542 0.40626 0.41183 0.41434 0.42171 0.45538 0.46761 0.46873 0.50549 Angle between quadratic step and forces= 87.59 degrees. 1 2 3 0.00056418 0.00004684 0.00002846 0.00111199 0.00003193 0.00000021 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 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 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 2.60377 2.98030 2.96385 2.11191 2.10797 2.89249 2.65082 2.64049 2.63423 2.05931 2.64344 2.05066 2.65402 2.05776 2.64496 2.05783 2.85740 2.06967 2.07581 2.07226 1.93395 2.66413 2.08415 2.07658 2.08644 1.93116 2.66473 2.08089 2.07774 2.09226 1.96738 1.81982 1.68278 1.97727 1.95653 2.00076 1.80812 1.84971 1.85632 2.11288 2.11274 2.05751 2.11577 2.08241 2.08498 2.11049 2.06250 2.11002 2.11155 2.08900 2.08261 2.11718 2.08541 2.08059 2.05385 2.10811 2.12112 1.94592 1.94428 1.94610 1.87420 1.88431 1.86519 1.86541 3.14124 1.96506 1.89936 1.96825 1.87812 1.87512 1.87378 1.83845 1.96260 1.90547 1.97057 1.88872 1.86349 1.86898 3.05237 3.21676 0.92421 2.96294 -1.20183 -0.88021 1.15853 -3.00625 0.97256 2.86483 1.49829 -0.50321 -2.92866 0.22409 1.16035 -1.97009 -0.75623 2.39652 -3.12803 0.02105 0.00275 -3.13135 3.12540 0.00357 -0.00538 -3.12721 0.00103 -3.13424 3.13512 -0.00015 0.00433 -3.13983 3.12562 -0.01855 -0.00219 3.12405 3.13311 -0.02383 -0.00045 -3.12658 -3.13948 0.01759 2.87865 -1.31108 0.77106 -0.27889 1.81456 -2.38648 -1.21762 0.97757 3.05816 -1.14787 0.82150 2.91794 -1.28854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00017 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00016 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00038 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00012 -0.00017 -0.00017 -0.00017 -0.00022 -0.00022 -0.00022 0.01472 0.01488 0.00033 0.00030 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00003 0.00006 0.00003 0.00005 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00012 -0.00006 -0.00014 0.00002 0.00011 0.00006 0.00014 -0.00136 -0.00141 -0.00141 -0.00145 -0.00150 -0.00150 -0.01498 0.00074 0.00074 0.00075 -0.00065 -0.00065 -0.00066 -0.00001 -0.00017 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00016 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00038 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00012 -0.00017 -0.00017 -0.00017 -0.00022 -0.00022 -0.00022 0.01472 0.01488 0.00033 0.00030 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00003 0.00006 0.00003 0.00005 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00012 -0.00006 -0.00014 0.00002 0.00011 0.00006 0.00014 -0.00136 -0.00141 -0.00141 -0.00145 -0.00150 -0.00150 -0.01498 0.00074 0.00074 0.00075 -0.00065 -0.00065 -0.00066 2.60376 2.98013 2.96393 2.11191 2.10797 2.89249 2.65080 2.64051 2.63424 2.05931 2.64342 2.05066 2.65401 2.05776 2.64497 2.05783 2.85739 2.06967 2.07582 2.07225 1.93401 2.66413 2.08415 2.07658 2.08643 1.93113 2.66473 2.08088 2.07774 2.09227 1.96738 1.81998 1.68275 1.97728 1.95652 2.00077 1.80812 1.84971 1.85632 2.11288 2.11273 2.05752 2.11577 2.08242 2.08497 2.11049 2.06250 2.11002 2.11155 2.08900 2.08262 2.11718 2.08541 2.08059 2.05385 2.10813 2.12109 1.94593 1.94426 1.94611 1.87416 1.88434 1.86520 1.86537 3.14086 1.96505 1.89936 1.96824 1.87812 1.87512 1.87379 1.83848 1.96259 1.90548 1.97056 1.88872 1.86351 1.86897 3.05238 3.21664 0.92404 2.96277 -1.20200 -0.88042 1.15831 -3.00646 0.98727 2.87971 1.49862 -0.50292 -2.92838 0.22437 1.16063 -1.96981 -0.75595 2.39679 -3.12800 0.02111 0.00278 -3.13129 3.12536 0.00355 -0.00542 -3.12724 0.00104 -3.13421 3.13510 -0.00015 0.00435 -3.13986 3.12562 -0.01858 -0.00222 3.12394 3.13305 -0.02398 -0.00043 -3.12647 -3.13942 0.01773 2.87730 -1.31250 0.76965 -0.28033 1.81306 -2.38798 -1.23260 0.97830 3.05890 -1.14712 0.82085 2.91729 -1.28920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002552 0.000599 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.559213e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 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 -0.0266986195 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.377855 0.000000 2.089284 1.117576 0.000000 2.073486 1.115490 1.754841 0.000000 2.449402 1.530638 2.129258 2.132836 0.000000 3.735786 2.554613 2.851666 2.704767 1.402753 0.000000 2.839485 2.549825 3.183709 3.323277 1.397288 2.398681 0.000000 4.879893 3.842344 4.146319 4.055439 2.436850 1.393976 2.779269 0.000000 4.084305 2.749867 2.839656 2.551235 2.156862 1.089738 3.388553 2.150562 0.000000 4.234984 3.840448 4.382138 4.493761 2.432697 2.772519 1.398846 2.399505 3.862197 0.000000 2.461565 2.722345 3.387617 3.616182 2.135828 3.377449 1.085162 3.864314 4.278346 2.166382 0.000000 5.107755 4.374712 4.796695 4.814109 2.844146 2.435424 2.439356 1.404448 3.416559 1.399653 3.424068 0.000000 5.842252 4.706370 4.910265 4.762776 3.417824 2.152357 3.868114 1.088918 2.469301 3.389432 4.953140 2.157831 0.000000 4.859681 4.703595 5.262838 5.422009 3.412557 3.861429 2.154552 3.389497 4.951123 1.088955 2.492138 2.152309 4.293678 0.000000 6.586658 5.886565 6.274096 6.299444 4.356098 3.821855 3.831489 2.536274 4.686082 2.541448 4.706340 1.512069 2.734253 2.742840 0.000000 6.880249 6.377021 6.854027 6.863787 4.870458 4.594603 4.060357 3.434700 5.545996 2.668684 4.753298 2.167801 3.775059 2.426595 1.095220 0.000000 7.122992 6.356173 6.568716 6.835383 4.856354 4.247458 4.399723 2.965430 5.033344 3.170701 5.263617 2.169108 2.991877 3.345622 1.098471 1.767775 0.000000 7.162884 6.377093 6.810568 6.617262 4.870082 4.120687 4.538836 2.768214 4.833282 3.352341 5.470110 2.168976 2.618561 3.641809 1.096593 1.772799 1.763009 0.000000 2.600511 3.380641 3.437500 4.421780 3.795168 5.094627 3.431140 5.893952 5.692760 4.533500 2.631063 5.681690 6.924240 4.747714 6.952914 7.042646 7.245555 7.820934 0.000000 1.577107 2.462621 2.696328 3.454821 3.079459 4.429497 2.949556 5.369086 4.960433 4.232060 2.229283 5.313458 6.395101 4.620836 6.691811 6.862802 7.084775 7.461620 1.023404 0.000000 3.298300 3.557192 3.238178 4.644603 3.775231 4.837850 3.561779 5.558163 5.385852 4.490066 3.108222 5.430657 6.500360 4.797567 6.640063 6.853699 6.729556 7.552373 1.409796 1.967937 0.000000 3.330944 3.239298 2.966007 4.329168 3.053151 3.967343 2.806444 4.550574 4.602776 3.581017 2.639495 4.407353 5.474626 3.979094 5.594059 5.871944 5.650819 6.505116 2.097233 2.328190 1.102883 0.000000 4.333591 4.644521 4.309986 5.738255 4.733937 5.735800 4.333010 6.298832 6.335508 5.052540 3.832405 6.015622 7.219380 5.173165 7.069960 7.189340 7.054124 8.055370 2.048137 2.884602 1.098880 1.776829 0.000000 3.445208 3.551914 2.933943 4.533635 4.068557 5.014501 4.211540 5.894453 5.350490 5.227660 3.891680 6.008754 6.754131 5.684149 7.277870 7.618693 7.319843 8.129125 2.100365 2.394245 1.104095 1.779084 1.774985 0.000000 2.586312 3.198148 3.124334 3.354217 4.688435 5.712147 5.343881 7.030913 5.652640 6.737850 4.947964 7.499924 7.855713 7.381599 9.002737 9.386588 9.433029 9.551976 3.813869 3.136657 4.374500 4.863237 5.287174 3.917637 0.000000 1.568404 2.328858 2.498795 2.624870 3.769472 4.882112 4.360490 6.160176 4.949036 5.758061 3.965737 6.556097 7.034398 6.395844 8.054671 8.406977 8.528417 8.608275 3.183583 2.345204 3.836174 4.188574 4.825030 3.584817 1.021925 0.000000 3.184538 3.686677 3.253469 4.125581 5.043910 6.060702 5.606141 7.319970 6.045592 6.950256 5.178477 7.732657 8.147784 7.544875 9.196871 9.585728 9.481443 9.854270 3.441525 3.091731 3.703415 4.379324 4.468092 3.021805 1.410113 1.948066 0.000000 3.089959 3.815536 3.483691 4.490544 4.983873 6.135015 5.276316 7.284131 6.308075 6.578666 4.695030 7.501053 8.190906 7.040415 8.916360 9.202244 9.186310 9.662016 2.572599 2.481161 2.963838 3.813988 3.608426 2.463303 2.094479 2.248184 1.101162 0.000000 4.230773 4.749213 4.279777 5.091656 6.132467 7.112494 6.702221 8.387125 7.030577 8.044334 6.245064 8.825454 9.187719 8.620358 10.286620 10.677598 10.549323 10.944326 4.342293 4.106533 4.586164 5.349554 5.212163 3.832962 2.053237 2.865919 1.099491 1.782796 0.000000 3.388361 3.478484 2.743006 3.929611 4.743558 5.583013 5.451767 6.831950 5.476579 6.726630 5.207856 7.356437 7.579785 7.407441 8.798427 9.284862 8.986862 9.443920 3.651057 3.314746 3.503269 4.022334 4.297639 2.612733 2.104651 2.430870 1.107177 1.772554 1.774823 0.000000 1.4737485 0.3315705 0.2947286 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= 229 RedAO= T EigKep= 4.22D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.083567298310 -617.083567298 1 6.113785204097e+02 -3.047492745188e+03 1.022517714751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355674591. IVT= 426819 IEndB= 426819 NGot= 2952790016 MDV= 2605583918 LenX= 2605583918 LenY= 2605531036 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2952789483 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=358934804. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.76D-15 1.08D-09 XBig12= 1.41D+02 5.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.76D-15 1.08D-09 XBig12= 2.07D+01 9.43D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.32D-01 5.81D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.89D-04 1.78D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 4.46D-07 5.71D-05. 58 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.83D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 2.12D-13 4.01D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 2.27D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.082 -11.670 199.683 21.455 12.183 109.538 182.979 -12.053 212.010 31.424 17.364 133.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.600S 2024-03-13T17:54:47.000 -10.19186 -10.18124 -10.17356 -10.17290 -10.17147 -10.17089 -10.16749 -10.16344 -0.95943 -0.95269 -0.89933 -0.83565 -0.75668 -0.72435 -0.68020 -0.64135 -0.63669 -0.60759 -0.58527 -0.54665 -0.47612 -0.46672 -0.45340 -0.44242 -0.43192 -0.40931 -0.40587 -0.40102 -0.39673 -0.39625 -0.38848 -0.38483 -0.37989 -0.37131 -0.34376 -0.33056 -0.32317 -0.31455 -0.29404 -0.28685 -0.23535 -0.22842 -0.21921 -0.21667 -0.18873 -0.18144 0.01364 0.01879 0.10203 0.11520 0.13521 0.14163 0.15399 0.15801 0.16254 0.16640 0.18214 0.18663 0.19077 0.19696 0.19707 0.20966 0.21666 0.22509 0.23465 0.24619 0.24871 0.26503 0.29021 0.32216 0.33702 0.35576 0.36550 0.37281 0.40358 0.49290 0.52396 0.53036 0.53423 0.54848 0.55443 0.56220 0.56575 0.57529 0.57932 0.59546 0.60062 0.61179 0.61570 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4.13428 4.16497 4.21394 4.23940 4.26356 4.28164 4.33386 4.37001 4.48617 4.73591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.746769 -0.031824 0.078471 0.075483 0.118235 -0.200134 -0.190244 -0.199719 0.118686 -0.209921 0.126274 0.163287 0.122749 0.121166 -0.533546 0.156693 0.161742 0.158178 -0.714054 0.442323 -0.201442 0.117179 0.120621 0.109979 -0.726017 0.426057 -0.207339 0.128631 0.114319 0.100937 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 25 27 O C C C C C C C C O C O C -0.746769 0.122130 0.118235 -0.081448 -0.063969 -0.076969 -0.088755 0.163287 -0.056934 -0.271732 0.146337 -0.299960 0.136547 -1.00000 -2.01117305e-01 4.35468590e+00 2.24326288e+00 1.55082310e+02 -1.16702130e+01 1.99683037e+02 2.14548465e+01 1.21825423e+01 1.09537813e+02 -12.5560 -8.8598 0.0001 0.0006 0.0010 10.3774 23.4605 34.6473 36.8491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2098 34.5375 36.7923 44.9987 78.5916 87.5753 99.8538 114.9552 129.6543 144.2655 157.4525 186.0539 197.7607 214.6773 277.7914 301.9136 319.0169 374.7842 421.3932 424.1157 494.2015 577.9208 653.4794 712.5697 743.7048 814.5344 838.0125 864.3800 958.8834 971.1508 1017.5357 1035.5585 1049.5836 1053.2608 1072.3449 1086.1178 1089.7214 1098.2181 1136.5959 1157.4386 1171.3786 1173.7646 1197.7105 1201.0228 1203.0326 1223.3037 1239.8093 1274.9446 1330.4065 1349.8274 1408.8422 1438.1062 1452.6616 1500.7175 1505.8285 1507.6855 1513.9648 1515.4954 1517.0826 1520.6667 1533.6619 1546.4762 1559.5341 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