Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 140.0951 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6264,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6915;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0198,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-62070.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 16 12 1 1 12 12 12 12 1 12 1 12 1 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 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0.0000000 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 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3593 1.4794 1.1264 1.1227 1.5409 1.4027 1.3969 1.3944 1.0904 1.3989 1.0854 1.4048 1.0892 1.4 1.0894 1.5123 1.0954 1.0987 1.0966 1.0528 1.4029 1.1054 1.1011 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 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 19 19 19 22 22 23 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 21 21 21 21 21 21 20 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 22 23 24 23 24 24 112.7235 114.5008 112.6278 116.0777 102.6327 104.5207 105.1204 121.536 120.6066 117.8572 121.2642 119.2861 119.4483 120.9638 117.7791 121.2393 120.9489 119.7622 119.2882 121.2947 119.5719 119.1332 117.67 120.8236 121.4975 111.4862 111.4707 111.5357 107.2855 107.9538 106.8716 106.8981 113.0052 109.5309 113.3239 107.177 106.7028 106.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 1 1 20 20 19 19 7 7 -1 -2 179.7047 estimate D2E/DX2|estimate D2E/DX2 177.5876 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 20 20 20 2 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 20 20 20 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 2 2 2 19 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 21 21 21 3 4 5 21 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 22 23 24 55.938 172.7042 -66.0552 -18.7925 -170.1004 10.0412 62.7639 -117.0945 -44.9342 135.2074 -179.7555 0.664 0.1066 -179.4739 179.5073 1.0225 -0.3562 -178.8409 0.1351 -179.545 179.715 0.0348 0.373 -179.8024 178.805 -1.3704 -0.1261 178.8053 179.5555 -1.5131 -0.124 -179.0478 -179.9493 1.1269 162.1403 -77.9945 41.3783 -18.9696 100.8956 -139.7316 57.6305 177.0394 -63.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 0.10000e-02 0.10000e-05 F 24 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Berny optimization. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00485 0.00822 0.01329 0.01479 0.01600 0.02065 0.02073 0.02096 0.02104 0.02112 0.02125 0.02325 0.02902 0.04724 0.05474 0.07002 0.07054 0.07103 0.08471 0.09891 0.10250 0.10757 0.11697 0.14421 0.15322 0.15679 0.15963 0.16000 0.16000 0.16001 0.16005 0.16032 0.16077 0.16355 0.17351 0.22013 0.22992 0.23541 0.24262 0.25129 0.26351 0.28308 0.29792 0.31202 0.31261 0.32517 0.33135 0.33490 0.33860 0.34074 0.34186 0.34635 0.34803 0.34897 0.35268 0.36192 0.39625 0.41615 0.42185 0.45034 0.45556 0.45807 0.46298 0.48144 0.50502 -1.33595215e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.56028 2.79797 2.13190 2.12430 2.91429 2.65027 2.63988 2.63454 2.06108 2.64321 2.05112 2.65395 2.05910 2.64534 2.05901 2.85827 2.07047 2.07687 2.07277 1.98893 2.64657 2.08983 2.08217 2.09562 1.98506 2.00323 1.96752 2.02883 1.78938 1.81935 1.83048 2.12024 2.10577 2.05717 2.11741 2.08046 2.08530 2.10989 2.05579 2.11713 2.10997 2.09108 2.08213 2.11799 2.08648 2.07872 2.05392 2.10866 2.12041 1.94565 1.94710 1.94738 1.87151 1.88289 1.86523 1.86189 1.97409 1.91202 1.97927 1.86917 1.86101 1.86171 3.12512 3.10766 1.00459 3.04475 -1.12437 -0.34797 -2.99801 0.14637 1.06187 -2.07693 -0.81248 2.33190 -3.13628 0.01115 0.00260 -3.13315 3.13137 0.01898 -0.00753 -3.11992 0.00278 -3.13498 3.13852 0.00076 0.00727 -3.13615 3.11863 -0.02480 -0.00318 3.11719 3.13459 -0.02822 -0.00176 -3.12199 -3.14153 0.02143 2.81981 -1.37161 0.71334 -0.34382 1.74794 -2.45029 0.99291 3.07656 -1.12906 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00018 -0.00005 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00001 -0.00029 -0.00004 -0.00006 0.00000 0.00006 0.00005 0.00000 -0.00005 0.00008 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00017 -0.00015 -0.00014 -0.00019 -0.00006 0.00028 0.00028 0.00029 0.00029 0.00020 0.00021 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00011 -0.00011 -0.00008 -0.00009 -0.00008 -0.00005 0.00017 0.00015 0.00015 -0.00003 0.00020 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00001 0.00001 0.00000 -0.00015 -0.00003 0.00008 0.00005 -0.00002 -0.00008 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00018 0.00012 0.00021 0.00022 0.00031 -0.00005 -0.00031 -0.00037 -0.00023 -0.00030 -0.00018 -0.00025 -0.00008 -0.00002 -0.00002 0.00004 0.00007 0.00008 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00005 0.00001 0.00005 -0.00054 -0.00055 -0.00054 -0.00058 -0.00059 -0.00058 0.00013 0.00016 0.00019 0.00006 0.00039 -0.00004 0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00044 -0.00007 0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00009 0.00012 -0.00003 0.00005 -0.00006 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00029 -0.00005 0.00006 0.00008 0.00012 -0.00011 -0.00003 -0.00009 0.00006 0.00000 0.00002 -0.00004 -0.00009 -0.00004 -0.00002 0.00002 0.00007 0.00013 0.00001 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00065 -0.00066 -0.00062 -0.00067 -0.00068 -0.00063 0.00030 0.00031 0.00034 2.56034 2.79835 2.13187 2.12430 2.91423 2.65028 2.63990 2.63452 2.06110 2.64319 2.05111 2.65395 2.05911 2.64532 2.05902 2.85827 2.07048 2.07688 2.07278 1.98891 2.64655 2.08983 2.08221 2.09562 1.98462 2.00316 1.96754 2.02888 1.78943 1.81932 1.83048 2.12015 2.10589 2.05714 2.11746 2.08039 2.08532 2.10987 2.05581 2.11713 2.10994 2.09109 2.08214 2.11802 2.08645 2.07871 2.05392 2.10868 2.12039 1.94565 1.94714 1.94739 1.87148 1.88286 1.86524 1.86191 1.97408 1.91208 1.97923 1.86914 1.86101 1.86171 3.12541 3.10761 1.00465 3.04483 -1.12425 -0.34808 -2.99804 0.14628 1.06193 -2.07694 -0.81246 2.33185 -3.13637 0.01111 0.00258 -3.13313 3.13144 0.01911 -0.00752 -3.11985 0.00280 -3.13494 3.13849 0.00075 0.00728 -3.13616 3.11858 -0.02487 -0.00319 3.11717 3.13458 -0.02825 -0.00177 -3.12198 -3.14152 0.02146 2.81916 -1.37227 0.71272 -0.34449 1.74727 -2.45093 0.99320 3.07687 -1.12872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001401 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.588281e-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 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3548 1.4806 1.1282 1.1241 1.5422 1.4025 1.397 1.3941 1.0907 1.3987 1.0854 1.4044 1.0896 1.3999 1.0896 1.5125 1.0956 1.099 1.0969 1.0525 1.4005 1.1059 1.1018 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 19 19 19 22 22 23 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 21 21 21 21 21 21 20 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 22 23 24 23 24 24 113.7358 114.7765 112.7308 116.2434 102.5242 104.2409 104.879 121.4809 120.6519 117.8669 121.3186 119.2015 119.4791 120.8877 117.788 121.3026 120.8926 119.8098 119.2972 121.3516 119.5463 119.1019 117.6809 120.8171 121.4904 111.4774 111.5604 111.5766 107.2298 107.8815 106.8698 106.6784 113.1068 109.5505 113.4035 107.0953 106.6281 106.668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 1 20 19 7 -1 179.056 -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 20 20 20 2 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 20 20 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 2 2 2 19 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 21 21 3 4 5 21 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 22 23 57.5586 174.4512 -64.4219 -19.9375 -171.7733 8.3863 60.8409 -118.9995 -46.5518 133.6078 -179.6956 0.6388 0.1491 -179.5165 179.4144 1.0877 -0.4317 -178.7583 0.1592 -179.621 179.8239 0.0436 0.4168 -179.6883 178.6842 -1.4209 -0.1825 178.6017 179.5989 -1.617 -0.1011 -178.8766 -179.9964 1.2281 161.5631 -78.5876 40.8713 -19.6996 100.1498 -140.3914 56.8893 176.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0191774755 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 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6265,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6916;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0199,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; 0.000000 1.359266 0.000000 2.094355 1.126413 0.000000 2.069345 1.122658 1.755646 0.000000 2.462434 1.540940 2.124549 2.130110 0.000000 3.747620 2.569644 2.821958 2.713140 1.402689 0.000000 2.857631 2.553005 3.202037 3.308584 1.396928 2.397943 0.000000 4.895832 3.856813 4.125499 4.058038 2.437648 1.394415 2.779448 0.000000 4.091710 2.765922 2.789553 2.572804 2.157075 1.090428 3.388365 2.151397 0.000000 4.254378 3.846622 4.394370 4.480387 2.432916 2.772391 1.398884 2.400027 3.862766 0.000000 2.471777 2.712220 3.413912 3.591621 2.131375 3.374301 1.085384 3.864585 4.274600 2.170204 0.000000 5.126663 4.385748 4.793165 4.807661 2.844842 2.435691 2.439588 1.404785 3.417493 1.400030 3.426829 0.000000 5.857897 4.722740 4.881662 4.770499 3.419229 2.153781 3.868624 1.089244 2.471216 3.390038 4.953727 2.158005 0.000000 4.880819 4.708355 5.284074 5.405978 3.413591 3.861729 2.155865 3.389921 4.952120 1.089374 2.499578 2.152171 4.293858 0.000000 6.606388 5.897902 6.270537 6.293286 4.357040 3.822824 3.831708 2.537286 4.687874 2.541600 4.710120 1.512348 2.735049 2.741525 0.000000 6.904120 6.386296 6.864138 6.845110 4.871714 4.591994 4.065222 3.430701 5.542423 2.675597 4.765609 2.168115 3.767420 2.438028 1.095417 0.000000 7.127596 6.369436 6.569324 6.844237 4.857366 4.263042 4.386180 2.987845 5.056834 3.151677 5.245577 2.170433 3.030199 3.311224 1.098717 1.767018 0.000000 7.194618 6.389985 6.790963 6.611107 4.872337 4.113147 4.549038 2.755114 4.821593 3.365532 5.488120 2.169608 2.591796 3.661420 1.096573 1.772838 1.763235 0.000000 2.531683 3.315581 3.443115 4.368057 3.726722 5.024127 3.368475 5.824983 5.623326 4.473707 2.571551 5.617485 6.855141 4.698837 6.891186 7.004735 7.160318 7.763069 0.000000 1.479395 2.364268 2.663763 3.364990 3.007806 4.354516 2.912806 5.308088 4.875747 4.205926 2.211628 5.272479 6.330884 4.616653 6.658612 6.854176 7.034483 7.428042 1.052796 0.000000 3.253983 3.534884 3.268836 4.635491 3.754281 4.810874 3.555805 5.536961 5.352917 4.485905 3.106111 5.419089 6.476814 4.803131 6.630111 6.875116 6.695688 7.536721 1.402939 1.983750 0.000000 3.322479 3.234194 2.982074 4.329684 3.048848 3.943016 2.839117 4.535411 4.563514 3.611914 2.690322 4.415189 5.450825 4.027375 5.602736 5.921184 5.629921 6.502974 2.098184 2.352937 1.105422 0.000000 4.289226 4.623342 4.343461 5.730142 4.710677 5.706835 4.320003 6.273306 6.302360 5.039974 3.822312 5.997196 7.191795 5.168771 7.052035 7.207705 7.006137 8.032039 2.052671 2.914388 1.101072 1.775732 0.000000 3.410496 3.559198 2.991840 4.559974 4.081752 5.023227 4.235414 5.909059 5.351391 5.253047 3.910722 6.030479 6.766508 5.713930 7.299710 7.667409 7.324451 8.141309 2.104098 2.400242 1.108126 1.775955 1.772801 0.000000 1.8395510 0.5846572 0.4990972 -10.16030 -10.15368 -10.15112 -10.14972 -10.14117 -10.13887 -0.91918 -0.85797 -0.81365 -0.73559 -0.70289 -0.65898 -0.61148 -0.57978 -0.56327 -0.52287 -0.45182 -0.42801 -0.42298 -0.41049 -0.39352 -0.38015 -0.37308 -0.36629 -0.36175 -0.36019 -0.34999 -0.30897 -0.30804 -0.29847 -0.28734 -0.25318 -0.21362 -0.19580 -0.18880 -0.14078 -0.13648 0.03477 0.04105 0.12921 0.14205 0.15174 0.16043 0.17238 0.19062 0.20036 0.20723 0.20767 0.21319 0.22124 0.22544 0.25387 0.25859 0.26397 0.29200 0.31361 0.35487 0.36054 0.38814 0.39215 0.43737 0.51508 0.54670 0.55346 0.55653 0.57803 0.57974 0.59181 0.59762 0.60797 0.61589 0.63203 0.63576 0.65168 0.65777 0.69148 0.69526 0.73050 0.74669 0.75134 0.76077 0.77789 0.78437 0.81228 0.81908 0.85744 0.86123 0.87687 0.88888 0.89823 0.90367 0.91733 0.92550 0.93250 0.94131 0.95130 0.97643 0.98967 1.01330 1.02212 1.04311 1.06849 1.10853 1.11166 1.13805 1.16893 1.17707 1.19769 1.22577 1.24425 1.25069 1.29817 1.30562 1.32304 1.41333 1.42830 1.46449 1.48041 1.49802 1.51140 1.52471 1.54967 1.55617 1.57116 1.58510 1.73112 1.73812 1.77876 1.82495 1.83373 1.85404 1.86046 1.87205 1.88195 1.92224 1.93904 1.95590 1.96323 2.02722 2.05372 2.06741 2.11423 2.12636 2.15351 2.15887 2.17076 2.18919 2.19506 2.20965 2.24612 2.28843 2.30891 2.32844 2.35201 2.37307 2.37425 2.40633 2.44831 2.47040 2.48845 2.54649 2.55439 2.64055 2.66364 2.70193 2.71957 2.79689 2.83262 2.86293 2.90497 2.94424 2.96668 3.03767 3.14260 3.44523 3.92130 4.11815 4.13207 4.15454 4.18571 4.25178 4.28154 4.35386 4.38862 4.50544 4.75632 -1.0274 10.9131 4.9623 12.0323 -74.1813 -103.2510 -77.6858 -0.9409 4.1467 -10.8693 10.8581 -18.2117 7.3536 -0.9409 4.1467 -10.8693 -2.7075 124.2313 36.2851 8.8841 24.9295 14.2473 -8.5817 17.5200 43.9857 -5.5385 -666.1889 -2558.7666 -328.6370 61.8667 69.1107 19.0469 -136.8166 68.3934 -80.6484 -533.3555 -170.0920 -463.2821 -36.4365 36.9520 39.2650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9634,-2.3772,-1.4221;1.6329,-1.4277,-.7251;2.0021,-1.7575,.2886;2.58,-1.1013,-1.2351;.8648,-.1207,-.4422;1.5015,.9966,.1175;-.497,-.0171,-.736;.8024,2.1744,.3776;2.5661,.9423,.3481;-1.2012,1.1619,-.4703;-.9931,-.8892,-1.15;-.5681,2.2781,.0889;1.323,3.0297,.8073;-2.2641,1.217,-.7035;-1.3319,3.5459,.4008;-2.2717,3.5962,-.1601;-1.5856,3.6124,1.468;-.7457,4.4403,.1567;-1.0796,-3.2862,-.2329;-.2177,-2.9169,-.7108;-.9379,-2.9985,1.1304;-.7889,-1.9217,1.3335;-1.8485,-3.3067,1.6689;-.0905,-3.5316,1.6073; 0.000000 1.354840 0.000000 2.095096 1.128155 0.000000 2.067909 1.124129 1.756821 0.000000 2.462051 1.542174 2.122974 2.128913 0.000000 3.747261 2.569850 2.804442 2.719134 1.402461 0.000000 2.858965 2.554698 3.213207 3.300406 1.396963 2.397900 0.000000 4.897069 3.857502 4.111814 4.060860 2.437858 1.394137 2.780446 0.000000 4.089124 2.763916 2.758724 2.585107 2.156163 1.090679 3.387984 2.151684 0.000000 4.256349 3.847471 4.400027 4.472657 2.431893 2.770842 1.398725 2.399694 3.861483 0.000000 2.473108 2.714153 3.434419 3.580441 2.131521 3.374272 1.085404 3.865575 4.273972 2.170737 0.000000 5.128414 4.386352 4.788782 4.804602 2.844209 2.434444 2.439976 1.404410 3.416903 1.399854 3.427445 0.000000 5.859490 4.723585 4.862877 4.776639 3.419943 2.154359 3.870014 1.089630 2.472549 3.390111 4.955105 2.158083 0.000000 4.883802 4.709742 5.294611 5.396554 3.412872 3.860389 2.155618 3.389523 4.951044 1.089580 2.500149 2.151844 4.293729 0.000000 6.608615 5.898617 6.265311 6.290863 4.356543 3.821933 3.831953 2.537045 4.687850 2.541524 4.710563 1.512533 2.734982 2.740862 0.000000 6.909450 6.387886 6.865113 6.838257 4.871615 4.590486 4.066603 3.429428 5.541363 2.677372 4.767981 2.168341 3.765509 2.440528 1.095643 0.000000 7.122137 6.369502 6.564940 6.846739 4.856852 4.265750 4.383549 2.993242 5.061701 3.147955 5.241074 2.171951 3.039146 3.303568 1.099031 1.766820 0.000000 7.203566 6.392825 6.780910 6.611077 4.873867 4.112255 4.552659 2.753137 4.820891 3.368772 5.492882 2.170500 2.587027 3.665410 1.096862 1.772441 1.763699 0.000000 2.532708 3.324828 3.479416 4.378534 3.720960 5.012739 3.358580 5.808017 5.613354 4.456092 2.567968 5.597092 6.837103 4.680109 6.866092 6.985325 7.123192 7.743551 0.000000 1.480622 2.375446 2.696410 3.376172 3.010455 4.353953 2.913362 5.305295 4.874855 4.202561 2.214920 5.267890 6.327748 4.612694 6.651661 6.851512 7.017811 7.426944 1.052496 0.000000 3.242846 3.538269 3.300362 4.644434 3.742306 4.789293 3.544960 5.509457 5.331069 4.465437 3.106837 5.391131 6.446369 4.784579 6.596729 6.850908 6.651106 7.504726 1.400503 1.978697 0.000000 3.297123 3.216640 2.984691 4.315109 3.021835 3.903939 2.827624 4.497074 4.519918 3.596081 2.697291 4.385899 5.408648 4.022025 5.573087 5.905669 5.592732 6.470056 2.097629 2.344284 1.105890 0.000000 4.280716 4.624028 4.374009 5.736575 4.687147 5.669847 4.293196 6.223882 6.267946 4.996295 3.810783 5.943560 7.137987 5.124893 6.988079 7.153654 6.926976 7.969878 2.051398 2.911030 1.101839 1.775791 0.000000 3.408894 3.582844 3.043918 4.595382 4.092424 5.025797 4.243639 5.904917 5.353448 5.251569 3.924285 6.023864 6.759390 5.710839 7.286165 7.660800 7.300105 8.129289 2.103565 2.401582 1.108956 1.776136 1.773351 0.000000 1.8318697 0.5878191 0.5009605 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 -4.04220142e-01 4.29352769e+00 1.95233135e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 0.000996890 0.001936284 0.001618818 -0.001468824 -0.002356773 -0.001830407 0.000139344 0.000187134 0.000597136 0.000287978 0.000347088 -0.000124967 0.000292745 0.000329949 0.000227600 -0.000574860 0.000143638 -0.000055814 -0.000380928 -0.000049129 -0.000188030 -0.000250166 -0.000164337 -0.000118826 0.000106063 -0.000077665 -0.000007972 0.000586676 -0.000025793 0.000180617 0.000036471 -0.000109274 -0.000037488 0.000269917 -0.000277366 -0.000223088 0.000080642 0.000245955 0.000098908 -0.000106844 -0.000030055 -0.000012318 0.000199645 -0.000257942 0.000165675 -0.000083772 0.000054868 -0.000070962 -0.000163863 0.000119213 0.000147756 -0.000014538 0.000210604 -0.000094801 -0.000404746 0.000278789 0.001754888 0.000374247 -0.000452727 -0.000527411 0.000147998 -0.000150966 -0.002194268 0.000049377 0.000255185 0.000252922 -0.000338607 -0.000087095 0.000208007 0.000219154 -0.000069585 0.000234025 0.002356773 0.000646735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.317079755526 -501.317082830247 -0.000003074721 -501.317082831424 -0.000000001178 -501.317082874906 -0.000000043482 -501.317082875342 -0.000000000436 -501.317082875515 -0.000000000173 -501.317082875509 0.000000000006 -501.317082876 7 4.966649787588e+02 -2.363469164176e+03 7.744647106723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175353152. IVT= 381451 IEndB= 381451 NGot= 5502926848 MDV= 5334431782 LenX= 5334431782 LenY= 5334394860 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2873.900S 2024-05-14T21:27:32.000 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 O C H H C C C C H C H C H H C H H H O H C H H H -0.753709 -0.019171 0.038795 0.044993 0.119937 -0.197415 -0.191044 -0.199575 0.104873 -0.207903 0.128982 0.165289 0.107847 0.109356 -0.532207 0.151230 0.155499 0.150738 -0.718160 0.428473 -0.183322 0.104821 0.102296 0.089379 -1.00000 -10.16032 -10.15363 -10.15101 -10.14957 -10.14097 -10.13878 -0.92045 -0.85978 -0.81375 -0.73552 -0.70285 -0.65886 -0.61119 -0.57963 -0.56311 -0.52270 -0.45195 -0.42838 -0.42275 -0.41033 -0.39339 -0.38011 -0.37324 -0.36628 -0.36167 -0.36025 -0.34994 -0.30948 -0.30810 -0.29845 -0.28824 -0.25307 -0.21357 -0.19578 -0.18904 -0.14130 -0.13682 0.03485 0.04127 0.12922 0.14254 0.15184 0.16064 0.17220 0.19004 0.20039 0.20712 0.20777 0.21310 0.22189 0.22507 0.25402 0.25858 0.26392 0.29225 0.31352 0.35461 0.36059 0.38791 0.39230 0.43720 0.51490 0.54701 0.55346 0.55716 0.57769 0.58062 0.59191 0.59769 0.60785 0.61546 0.63214 0.63571 0.65178 0.65818 0.69261 0.69563 0.73089 0.74728 0.75202 0.76085 0.77817 0.78451 0.81201 0.81904 0.85573 0.86110 0.87679 0.88865 0.89787 0.90302 0.91744 0.92588 0.93201 0.93987 0.95082 0.97533 0.98819 1.01361 1.02143 1.04308 1.06955 1.10826 1.11186 1.14022 1.16823 1.17684 1.19705 1.22573 1.24363 1.25344 1.29863 1.30801 1.32258 1.41102 1.42847 1.46480 1.48009 1.49875 1.51133 1.52487 1.55043 1.55633 1.57056 1.58404 1.72946 1.73733 1.77875 1.82401 1.83164 1.85378 1.86065 1.87208 1.88035 1.92210 1.93891 1.95651 1.96237 2.02704 2.05415 2.06743 2.11594 2.12515 2.15436 2.15968 2.17112 2.19078 2.19421 2.20942 2.24511 2.29057 2.30795 2.32859 2.35233 2.37333 2.37513 2.40547 2.45040 2.47048 2.49084 2.54604 2.55840 2.64043 2.66385 2.70162 2.72048 2.79710 2.83308 2.86306 2.90588 2.94405 2.96862 3.03875 3.14318 3.44562 3.91985 4.11817 4.13266 4.15463 4.18676 4.25192 4.28084 4.35313 4.38835 4.50585 4.75660 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 O C H H C C C C H C H C H H C H H H O H C H H H -0.751549 -0.015696 0.036143 0.043535 0.118952 -0.197082 -0.191213 -0.199703 0.104549 -0.207741 0.128782 0.165421 0.107854 0.109094 -0.532253 0.151087 0.155475 0.150453 -0.716066 0.427795 -0.183205 0.105143 0.101942 0.088281 -1.00000 -4.09695682e-01 4.28622962e+00 1.92181064e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0413 10.8945 4.8848 11.9848 -74.3735 -103.2279 -77.5080 -0.9050 4.1507 -10.6317 10.6630 -18.1915 7.5285 -0.9050 4.1507 -10.6317 -2.8737 123.9041 35.8514 8.6565 25.3805 14.2740 -8.5332 17.3455 43.4385 -5.6004 -670.2010 -2542.3394 -329.6646 62.7114 69.9835 20.5703 -135.3570 68.8491 -80.4937 -532.7085 -170.6925 -460.7933 -36.5439 37.8329 39.4002 0 -501.3170829 8.7E-9 1.246E-5 7.9276828,-13.5249118,5.597229,-0.6728323,3.0859716,-7.9043812 C01 [X(C9H13O2)] -0.4477565 4.0508931 1.6697361 0.000044580 -0.000008830 -0.000024890 -0.000005142 0.000009510 0.000016386 0.000000337 0.000008187 0.000007255 0.000009457 0.000007744 0.000005410 0.000002302 -0.000016500 0.000001977 -0.000012863 0.000013323 0.000001970 -0.000007953 0.000001641 -0.000003624 -0.000001971 0.000002622 -0.000011263 0.000000099 0.000004884 -0.000002394 0.000007600 -0.000005263 0.000002199 0.000003386 -0.000005296 0.000006279 -0.000006495 -0.000002245 -0.000011190 -0.000008947 0.000008311 -0.000010124 -0.000004822 -0.000009601 -0.000008069 -0.000005526 -0.000010322 -0.000012625 -0.000011941 -0.000004328 -0.000018333 -0.000017565 0.000000988 -0.000014031 -0.000012872 0.000000732 -0.000015776 0.000025771 0.000007188 0.000021732 -0.000021165 -0.000007573 0.000040107 0.000004399 -0.000007440 -0.000012723 0.000002989 0.000004803 0.000008463 0.000004605 -0.000000168 0.000020611 0.000011736 0.000007629 0.000012655 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9634,-2.3772,-1.4221;1.6329,-1.4277,-.7251;2.0021,-1.7575,.2886;2.58,-1.1013,-1.2351;.8648,-.1207,-.4422;1.5015,.9966,.1175;-.497,-.0171,-.736;.8024,2.1744,.3776;2.5661,.9423,.3481;-1.2012,1.1619,-.4703;-.9931,-.8892,-1.15;-.5681,2.2781,.0889;1.323,3.0297,.8073;-2.2641,1.217,-.7035;-1.3319,3.5459,.4008;-2.2717,3.5962,-.1601;-1.5856,3.6124,1.468;-.7457,4.4403,.1567;-1.0797,-3.2862,-.2329;-.2177,-2.9169,-.7108;-.9379,-2.9985,1.1304;-.7889,-1.9217,1.3335;-1.8485,-3.3067,1.6689;-.0905,-3.5316,1.6073; Gaussian 09 GINC-KIMIK2183 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 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9634,-2.3772,-1.4221;1.6329,-1.4277,-.7251;2.0021,-1.7575,.2886;2.58,-1.1013,-1.2351;.8648,-.1207,-.4422;1.5015,.9966,.1175;-.497,-.0171,-.736;.8024,2.1744,.3776;2.5661,.9423,.3481;-1.2012,1.1619,-.4703;-.9931,-.8892,-1.15;-.5681,2.2781,.0889;1.323,3.0297,.8073;-2.2641,1.217,-.7035;-1.3319,3.5459,.4008;-2.2717,3.5962,-.1601;-1.5856,3.6124,1.468;-.7457,4.4403,.1567;-1.0796,-3.2862,-.2329;-.2177,-2.9169,-.7108;-.9379,-2.9985,1.1304;-.7889,-1.9217,1.3335;-1.8485,-3.3067,1.6689;-.0905,-3.5316,1.6073; 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 16 12 1 1 12 12 12 12 1 12 1 12 1 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 0 0 1 1 0 0 0 0 1 0 1 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-62071.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 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3548 1.4806 1.1282 1.1241 1.5422 1.4025 1.397 1.3941 1.0907 1.3987 1.0854 1.4044 1.0896 1.3999 1.0896 1.5125 1.0956 1.099 1.0969 1.0525 1.4005 1.1059 1.1018 1.109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 19 19 19 22 22 23 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 21 21 21 21 21 21 20 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 22 23 24 23 24 24 113.7358 114.7765 112.7308 116.2434 102.5242 104.2409 104.879 121.4809 120.6519 117.8669 121.3186 119.2015 119.4791 120.8877 117.788 121.3026 120.8926 119.8098 119.2972 121.3516 119.5463 119.1019 117.6809 120.8171 121.4904 111.4774 111.5604 111.5766 107.2298 107.8815 106.8698 106.6784 113.1068 109.5505 113.4035 107.0953 106.6281 106.668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 1 1 20 20 19 19 7 7 -1 -2 179.056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0558 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 20 20 20 2 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 20 20 20 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 2 2 2 19 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 21 21 21 3 4 5 21 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 22 23 24 57.5586 174.4512 -64.4219 -19.9375 -171.7733 8.3863 60.8409 -118.9995 -46.5518 133.6078 -179.6956 0.6388 0.1491 -179.5165 179.4144 1.0877 -0.4317 -178.7583 0.1592 -179.621 179.8239 0.0436 0.4168 -179.6883 178.6842 -1.4209 -0.1825 178.6017 179.5989 -1.617 -0.1011 -178.8766 -179.9964 1.2281 161.5631 -78.5876 40.8713 -19.6996 100.1498 -140.3914 56.8893 176.2741 -64.6901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00109 0.00177 0.00526 0.01591 0.01600 0.01722 0.01850 0.02052 0.02080 0.02405 0.02550 0.02667 0.02700 0.03426 0.05194 0.05777 0.05964 0.06138 0.06629 0.07039 0.09404 0.09481 0.10917 0.11346 0.11536 0.11647 0.12167 0.12441 0.13045 0.13311 0.14592 0.14802 0.14948 0.17347 0.18309 0.18871 0.18959 0.19143 0.19309 0.19853 0.20846 0.23905 0.25252 0.26555 0.29633 0.29987 0.30608 0.31170 0.31673 0.32262 0.32928 0.33649 0.34320 0.34598 0.34830 0.35271 0.35429 0.38147 0.41194 0.41341 0.41804 0.46593 0.46731 0.47649 0.50473 Angle between quadratic step and forces= 81.77 degrees. 1 2 3 0.00531658 0.00004065 0.00000000 0.00003924 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.56028 2.79797 2.13190 2.12430 2.91429 2.65027 2.63988 2.63454 2.06108 2.64321 2.05112 2.65395 2.05910 2.64534 2.05901 2.85827 2.07047 2.07687 2.07277 1.98893 2.64657 2.08983 2.08217 2.09562 1.98506 2.00323 1.96752 2.02883 1.78938 1.81935 1.83048 2.12024 2.10577 2.05717 2.11741 2.08046 2.08530 2.10989 2.05579 2.11713 2.10997 2.09108 2.08213 2.11799 2.08648 2.07872 2.05392 2.10866 2.12041 1.94565 1.94710 1.94738 1.87151 1.88289 1.86523 1.86189 1.97409 1.91202 1.97927 1.86917 1.86101 1.86171 3.12512 3.10766 1.00459 3.04475 -1.12437 -0.34797 -2.99801 0.14637 1.06187 -2.07693 -0.81248 2.33190 -3.13628 0.01115 0.00260 -3.13315 3.13137 0.01898 -0.00753 -3.11992 0.00278 -3.13498 3.13852 0.00076 0.00727 -3.13615 3.11863 -0.02480 -0.00318 3.11719 3.13459 -0.02822 -0.00176 -3.12199 -3.14153 0.02143 2.81981 -1.37161 0.71334 -0.34382 1.74794 -2.45029 0.99291 3.07656 -1.12906 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00025 0.00041 0.00031 -0.00004 0.00013 0.00006 0.00024 -0.00001 -0.00009 -0.00011 -0.00019 0.00009 0.00013 -0.00008 -0.00004 0.00001 -0.00011 0.00009 -0.00003 -0.00019 -0.00075 -0.00023 -0.00079 0.00014 0.00070 0.00026 0.00082 -0.01590 -0.01629 -0.01607 -0.01648 -0.01686 -0.01665 0.00238 0.00240 0.00241 -0.00002 0.00153 0.00001 0.00005 0.00000 -0.00010 0.00011 0.00010 0.00001 -0.00012 -0.00001 -0.00011 -0.00001 0.00010 0.00002 -0.00001 0.00007 0.00006 -0.00010 -0.00042 0.00000 0.00002 0.00000 -0.00005 -0.00067 -0.00001 0.00008 0.00006 -0.00001 -0.00009 -0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00034 -0.00035 0.00001 0.00004 -0.00002 -0.00033 0.00013 0.00016 0.00012 0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00023 0.00001 -0.00021 -0.00017 -0.00012 0.00034 0.00031 0.00021 0.00036 0.00025 0.00041 0.00031 -0.00004 0.00013 0.00006 0.00024 -0.00001 -0.00009 -0.00011 -0.00019 0.00009 0.00013 -0.00008 -0.00004 0.00001 -0.00011 0.00009 -0.00003 -0.00019 -0.00076 -0.00023 -0.00079 0.00014 0.00070 0.00026 0.00082 -0.01590 -0.01629 -0.01607 -0.01648 -0.01686 -0.01665 0.00238 0.00240 0.00241 2.56026 2.79950 2.13191 2.12434 2.91429 2.65017 2.63999 2.63464 2.06109 2.64308 2.05111 2.65384 2.05909 2.64544 2.05903 2.85827 2.07053 2.07693 2.07267 1.98850 2.64656 2.08985 2.08218 2.09558 1.98440 2.00322 1.96760 2.02889 1.78938 1.81926 1.83044 2.12024 2.10581 2.05714 2.11744 2.08042 2.08531 2.10989 2.05576 2.11716 2.10996 2.09107 2.08215 2.11800 2.08650 2.07868 2.05392 2.10900 2.12006 1.94566 1.94714 1.94736 1.87119 1.88302 1.86539 1.86201 1.97411 1.91200 1.97922 1.86918 1.86100 1.86175 3.12535 3.10768 1.00438 3.04458 -1.12449 -0.34764 -2.99770 0.14657 1.06223 -2.07668 -0.81207 2.33220 -3.13632 0.01128 0.00266 -3.13292 3.13136 0.01890 -0.00764 -3.12011 0.00287 -3.13485 3.13844 0.00072 0.00728 -3.13626 3.11871 -0.02483 -0.00338 3.11643 3.13436 -0.02902 -0.00162 -3.12129 -3.14127 0.02225 2.80390 -1.38790 0.69727 -0.36031 1.73108 -2.46694 0.99529 3.07897 -1.12665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.029787 0.005317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008189e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0192088207 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.354840 0.000000 2.095096 1.128155 0.000000 2.067909 1.124129 1.756821 0.000000 2.462051 1.542174 2.122974 2.128913 0.000000 3.747261 2.569850 2.804442 2.719134 1.402461 0.000000 2.858965 2.554698 3.213207 3.300406 1.396963 2.397900 0.000000 4.897069 3.857502 4.111814 4.060860 2.437858 1.394137 2.780446 0.000000 4.089124 2.763916 2.758724 2.585107 2.156163 1.090679 3.387984 2.151684 0.000000 4.256349 3.847471 4.400027 4.472657 2.431893 2.770842 1.398725 2.399694 3.861483 0.000000 2.473108 2.714153 3.434419 3.580441 2.131521 3.374272 1.085404 3.865575 4.273972 2.170737 0.000000 5.128414 4.386352 4.788782 4.804602 2.844209 2.434444 2.439976 1.404410 3.416903 1.399854 3.427445 0.000000 5.859490 4.723585 4.862877 4.776639 3.419943 2.154359 3.870014 1.089630 2.472549 3.390111 4.955105 2.158083 0.000000 4.883802 4.709742 5.294611 5.396554 3.412872 3.860389 2.155618 3.389523 4.951044 1.089580 2.500149 2.151844 4.293729 0.000000 6.608615 5.898617 6.265311 6.290863 4.356543 3.821933 3.831953 2.537045 4.687850 2.541524 4.710563 1.512533 2.734982 2.740862 0.000000 6.909450 6.387886 6.865113 6.838257 4.871615 4.590486 4.066603 3.429428 5.541363 2.677372 4.767981 2.168341 3.765509 2.440528 1.095643 0.000000 7.122137 6.369502 6.564940 6.846739 4.856852 4.265750 4.383549 2.993242 5.061701 3.147955 5.241074 2.171951 3.039146 3.303568 1.099031 1.766820 0.000000 7.203566 6.392825 6.780910 6.611077 4.873867 4.112255 4.552659 2.753137 4.820891 3.368772 5.492882 2.170500 2.587027 3.665410 1.096862 1.772441 1.763699 0.000000 2.532708 3.324828 3.479416 4.378534 3.720960 5.012739 3.358580 5.808017 5.613354 4.456092 2.567968 5.597092 6.837103 4.680109 6.866092 6.985325 7.123192 7.743551 0.000000 1.480622 2.375446 2.696410 3.376172 3.010455 4.353953 2.913362 5.305295 4.874855 4.202561 2.214920 5.267890 6.327748 4.612694 6.651661 6.851512 7.017811 7.426944 1.052496 0.000000 3.242846 3.538269 3.300362 4.644434 3.742306 4.789293 3.544960 5.509457 5.331069 4.465437 3.106837 5.391131 6.446369 4.784579 6.596729 6.850908 6.651106 7.504726 1.400503 1.978697 0.000000 3.297123 3.216640 2.984691 4.315109 3.021835 3.903939 2.827624 4.497074 4.519918 3.596081 2.697291 4.385899 5.408648 4.022025 5.573087 5.905669 5.592732 6.470056 2.097629 2.344284 1.105890 0.000000 4.280716 4.624028 4.374009 5.736575 4.687147 5.669847 4.293196 6.223882 6.267946 4.996295 3.810783 5.943560 7.137987 5.124893 6.988079 7.153654 6.926976 7.969878 2.051398 2.911030 1.101839 1.775791 0.000000 3.408894 3.582844 3.043918 4.595382 4.092424 5.025797 4.243639 5.904917 5.353448 5.251569 3.924285 6.023864 6.759390 5.710839 7.286165 7.660800 7.300105 8.129289 2.103565 2.401582 1.108956 1.776136 1.773351 0.000000 1.8318697 0.5878191 0.5009605 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -501.317082875505 -501.317082876 1 4.966649800944e+02 -2.363469169846e+03 7.744647150072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175353152. IVT= 381451 IEndB= 381451 NGot= 5502926848 MDV= 5334431782 LenX= 5334431782 LenY= 5334394860 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 5502926413 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=177141935. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.34D-15 1.33D-09 XBig12= 1.25D+02 4.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.34D-15 1.33D-09 XBig12= 1.88D+01 7.67D-01. 72 vectors produced by pass 2 Test12= 8.34D-15 1.33D-09 XBig12= 1.59D-01 5.16D-02. 72 vectors produced by pass 3 Test12= 8.34D-15 1.33D-09 XBig12= 5.82D-04 3.12D-03. 72 vectors produced by pass 4 Test12= 8.34D-15 1.33D-09 XBig12= 6.87D-07 7.56D-05. 48 vectors produced by pass 5 Test12= 8.34D-15 1.33D-09 XBig12= 4.93D-10 1.99D-06. 3 vectors produced by pass 6 Test12= 8.34D-15 1.33D-09 XBig12= 3.37D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 8.34D-15 1.33D-09 XBig12= 3.10D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 413 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.616 -11.047 155.024 6.257 19.441 84.353 181.264 -8.089 181.074 14.967 30.201 107.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.600S 2024-05-14T21:28:15.000 -10.16032 -10.15363 -10.15101 -10.14957 -10.14097 -10.13878 -0.92045 -0.85978 -0.81375 -0.73552 -0.70285 -0.65886 -0.61119 -0.57963 -0.56311 -0.52270 -0.45195 -0.42838 -0.42275 -0.41033 -0.39339 -0.38011 -0.37324 -0.36628 -0.36167 -0.36025 -0.34994 -0.30948 -0.30810 -0.29845 -0.28824 -0.25307 -0.21357 -0.19578 -0.18904 -0.14130 -0.13682 0.03485 0.04127 0.12922 0.14254 0.15184 0.16064 0.17220 0.19004 0.20039 0.20712 0.20777 0.21310 0.22189 0.22507 0.25402 0.25858 0.26392 0.29225 0.31352 0.35461 0.36059 0.38791 0.39230 0.43720 0.51490 0.54701 0.55346 0.55716 0.57769 0.58062 0.59191 0.59769 0.60785 0.61546 0.63214 0.63571 0.65178 0.65818 0.69261 0.69563 0.73089 0.74728 0.75202 0.76085 0.77817 0.78451 0.81201 0.81904 0.85573 0.86110 0.87679 0.88865 0.89787 0.90302 0.91744 0.92588 0.93201 0.93987 0.95082 0.97533 0.98819 1.01361 1.02143 1.04308 1.06955 1.10826 1.11186 1.14022 1.16823 1.17684 1.19705 1.22573 1.24363 1.25344 1.29863 1.30801 1.32258 1.41102 1.42847 1.46480 1.48009 1.49875 1.51133 1.52487 1.55043 1.55633 1.57056 1.58404 1.72946 1.73733 1.77875 1.82401 1.83164 1.85378 1.86065 1.87208 1.88035 1.92210 1.93891 1.95651 1.96237 2.02704 2.05415 2.06743 2.11594 2.12515 2.15436 2.15968 2.17112 2.19078 2.19421 2.20942 2.24511 2.29057 2.30795 2.32859 2.35233 2.37333 2.37513 2.40547 2.45040 2.47048 2.49084 2.54604 2.55840 2.64043 2.66385 2.70162 2.72048 2.79710 2.83308 2.86306 2.90588 2.94405 2.96862 3.03875 3.14319 3.44562 3.91985 4.11817 4.13266 4.15463 4.18676 4.25192 4.28084 4.35313 4.38835 4.50585 4.75660 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 O C H H C C C C H C H C H H C H H H O H C H H H -0.751549 -0.015696 0.036143 0.043535 0.118952 -0.197082 -0.191212 -0.199703 0.104549 -0.207742 0.128782 0.165421 0.107854 0.109094 -0.532253 0.151087 0.155475 0.150452 -0.716066 0.427795 -0.183205 0.105143 0.101942 0.088281 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 O C C C C C C C C O C -0.751549 0.063983 0.118952 -0.092533 -0.062430 -0.091849 -0.098647 0.165421 -0.075238 -0.288270 0.112162 -1.00000 -4.09694407e-01 4.28622876e+00 1.92181130e+00 1.43616137e+02 -1.10465294e+01 1.55023720e+02 6.25676447e+00 1.94410922e+01 8.43528863e+01 -8.6388 0.0008 0.0008 0.0015 15.5595 24.8777 41.1366 49.8913 58.7217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1553 49.7832 58.5443 85.8812 112.4642 122.4814 138.5580 176.3456 207.5609 293.6699 327.1823 349.1902 404.5165 422.2142 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