Gaussian 09 GINC-KIMIK2035 CBGUSER 000249291 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30615.inp" -scrdir="/scratch/" chk=000249291.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249291 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 15 16 5 17 18 6 19 20 7 21 22 7 8 23 9 10 11 12 24 13 25 14 26 14 27 28 1.2145 1.534 1.5353 1.107 1.1058 1.5366 1.1078 1.1051 1.5025 1.1085 1.1133 1.4985 1.1091 1.1113 1.3403 1.4984 1.0912 1.4975 1.4017 1.4035 1.3974 1.091 1.397 1.0932 1.3993 1.0885 1.3989 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 7 5 5 6 1 1 6 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 8 8 6 23 23 6 9 9 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 110.9905 109.7553 110.1954 109.7506 109.8353 106.1999 110.9016 109.5889 110.327 109.5595 110.0907 106.2627 112.2733 109.9427 110.359 110.4302 108.1408 105.4598 112.6606 109.7033 109.9028 109.9645 108.5989 105.7743 123.6289 114.6193 121.6421 123.128 115.1272 121.7437 121.3707 121.0807 117.5485 121.584 118.5159 119.8864 119.925 120.1079 119.9661 120.0514 119.3196 120.6278 120.0728 119.9407 119.9865 119.9316 119.9623 120.1052 120.1268 119.9295 119.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 3 3 21 21 22 22 4 4 8 8 4 4 7 7 1 1 6 6 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 8 7 8 7 8 6 23 6 23 6 23 5 23 5 23 1 9 1 9 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 59.4037 -61.6798 -178.3476 -62.0879 176.8286 60.1608 -178.7008 60.2157 -56.452 -44.2725 -167.6317 76.449 77.2218 -46.1374 -162.0567 -166.378 70.2628 -45.6565 -44.167 -167.0226 77.0804 76.9339 -45.9218 -161.8187 -166.5532 70.5911 -45.3058 15.9687 -167.7907 139.0543 -44.7051 -106.0241 70.2165 15.8471 -164.5362 138.5565 -41.8268 -106.14 73.4768 -1.4593 178.9487 -177.4444 2.9636 -48.3288 131.815 127.9944 -51.8617 153.253 -25.4025 -26.8904 154.4541 -179.1893 0.4409 -0.5519 179.0783 179.5985 0.0104 0.9196 -178.6685 -0.1043 179.8081 -179.7351 0.1773 -0.6287 179.702 178.954 -0.7153 0.3968 -179.8013 -179.5156 0.2863 -0.0293 -179.8311 179.6395 -0.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5892 LenP2D= 20128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00523 0.00580 0.01195 0.01428 0.01641 0.01845 0.01929 0.02072 0.02093 0.02103 0.02110 0.02117 0.02123 0.02128 0.02690 0.03028 0.03229 0.04149 0.04224 0.04382 0.04885 0.05226 0.05692 0.05891 0.07411 0.07953 0.08017 0.09162 0.09468 0.09541 0.11786 0.12229 0.15649 0.15820 0.15987 0.16000 0.16001 0.16006 0.18609 0.19103 0.21974 0.22010 0.22857 0.23169 0.23521 0.24401 0.25387 0.27829 0.28030 0.28261 0.29103 0.31304 0.32102 0.32267 0.32424 0.32555 0.32714 0.32796 0.32867 0.32967 0.33059 0.33138 0.34454 0.34466 0.34689 0.34883 0.34969 0.35024 0.38245 0.41579 0.42179 0.45201 0.45620 0.45771 0.47805 0.54678 0.80438 RFO step: Lambda=-5.01574672D-08. 1 2 0.00114380 0.00000086 0.00000095 0.00000073 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.41022 2.92054 2.91928 2.09558 2.09039 2.92385 2.09378 2.09043 2.87859 2.09088 2.09381 2.86183 2.09460 2.10191 2.59025 2.82903 2.07513 2.84967 2.68543 2.68557 2.66958 2.06915 2.66269 2.06938 2.67194 2.07059 2.67663 2.07038 2.07094 1.93543 1.90415 1.92763 1.91415 1.91536 1.86577 1.92934 1.90414 1.93420 1.90774 1.91931 1.86790 1.96064 1.93550 1.92929 1.90543 1.89591 1.83227 1.96742 1.93086 1.91908 1.90811 1.89539 1.83820 2.12764 2.02422 2.12565 2.16204 2.03797 2.08244 2.08098 2.08134 2.12085 2.14378 2.05927 2.07779 2.10032 2.09035 2.09188 2.10427 2.06455 2.11433 2.09739 2.09112 2.09466 2.09530 2.09353 2.09434 2.09097 2.09595 2.09621 1.06476 -1.03354 -3.08586 -1.04531 3.13958 1.08726 -3.09120 1.09369 -0.95864 -0.81864 -2.95622 1.30219 1.28551 -0.85208 -2.87684 -2.95303 1.19258 -0.83219 -0.75341 -2.89592 1.36415 1.34273 -0.79977 -2.82290 -2.89469 1.24600 -0.77713 0.29508 -2.95886 2.44958 -0.80437 -1.84471 1.18453 0.23498 -2.86485 2.39016 -0.70966 -1.89599 1.28737 0.00145 3.10027 -3.02128 0.07754 -0.36665 2.77983 2.66272 -0.47398 2.54727 -0.52008 -0.59922 2.61662 -3.07838 0.02448 -0.01179 3.09108 3.09674 -0.03527 0.02651 -3.10550 -0.00950 3.12449 -3.11233 0.02166 -0.01988 3.12841 3.11185 -0.02304 0.01635 -3.13583 -3.11763 0.01337 -0.00171 -3.13272 3.13318 0.00217 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00001 0.00005 -0.00001 0.00001 0.00002 0.00015 0.00001 0.00024 0.00006 -0.00006 0.00001 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00004 0.00002 -0.00002 0.00004 0.00009 -0.00006 0.00000 -0.00002 -0.00004 0.00003 -0.00005 0.00010 -0.00011 0.00001 0.00000 0.00007 0.00005 0.00001 0.00004 0.00001 -0.00013 0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00005 -0.00003 0.00000 0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00001 0.00010 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 -0.00015 -0.00014 -0.00014 -0.00025 -0.00030 -0.00037 -0.00021 -0.00026 -0.00033 -0.00016 -0.00022 -0.00029 0.00031 0.00025 0.00021 0.00027 0.00022 0.00017 0.00027 0.00021 0.00017 0.00040 0.00047 0.00050 0.00057 0.00058 0.00065 -0.00023 -0.00040 -0.00017 -0.00034 -0.00022 -0.00039 -0.00015 0.00002 -0.00022 -0.00005 0.00005 -0.00009 0.00012 -0.00002 0.00017 0.00011 0.00031 0.00026 0.00014 0.00028 0.00019 0.00033 -0.00013 -0.00006 -0.00018 -0.00010 -0.00005 -0.00013 -0.00019 -0.00027 0.00002 -0.00002 -0.00005 -0.00010 -0.00011 -0.00001 -0.00003 0.00007 0.00012 0.00003 0.00016 0.00007 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00008 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00009 0.00000 -0.00004 -0.00001 -0.00007 -0.00006 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00016 0.00011 -0.00010 0.00000 0.00008 0.00008 0.00008 -0.00007 0.00000 0.00005 -0.00006 -0.00001 -0.00017 0.00015 -0.00014 0.00006 0.00002 0.00010 0.00011 -0.00009 0.00014 -0.00008 -0.00006 -0.00003 -0.00008 0.00002 0.00011 0.00004 -0.00001 -0.00002 0.00006 -0.00014 0.00008 0.00002 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-0.00021 -0.00020 -0.00002 -0.00001 0.00015 -0.00010 0.00010 -0.00015 -0.00002 0.00023 -0.00003 0.00021 2.41005 2.92058 2.91931 2.09555 2.09039 2.92383 2.09378 2.09042 2.87873 2.09079 2.09381 2.86187 2.09459 2.10193 2.59028 2.82910 2.07514 2.84987 2.68548 2.68544 2.66953 2.06914 2.66279 2.06937 2.67199 2.07060 2.67658 2.07038 2.07094 1.93524 1.90430 1.92749 1.91417 1.91542 1.86589 1.92951 1.90401 1.93420 1.90776 1.91921 1.86792 1.96042 1.93575 1.92904 1.90550 1.89593 1.83244 1.96758 1.93078 1.91927 1.90805 1.89520 1.83818 2.12757 2.02418 2.12582 2.16207 2.03801 2.08238 2.08105 2.08124 2.12089 2.14376 2.05919 2.07787 2.10025 2.09030 2.09198 2.10424 2.06471 2.11419 2.09741 2.09112 2.09463 2.09528 2.09352 2.09437 2.09098 2.09593 2.09623 1.06479 -1.03357 -3.08584 -1.04527 3.13956 1.08729 -3.09131 1.09352 -0.95875 -0.81979 -2.95748 1.30073 1.28443 -0.85327 -2.87823 -2.95392 1.19157 -0.83340 -0.75240 -2.89488 1.36515 1.34370 -0.79877 -2.82193 -2.89373 1.24698 -0.77618 0.29643 -2.95697 2.45114 -0.80226 -1.84291 1.18688 0.23398 -2.86637 2.38912 -0.71123 -1.89719 1.28565 0.00121 3.10057 -3.02209 0.07727 -0.36671 2.77948 2.66320 -0.47380 2.54688 -0.52015 -0.59931 2.61685 -3.07823 0.02466 -0.01196 3.09093 3.09673 -0.03546 0.02681 -3.10538 -0.00956 3.12449 -3.11241 0.02164 -0.02009 3.12822 3.11183 -0.02305 0.01650 -3.13593 -3.11754 0.01323 -0.00173 -3.13249 3.13314 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.004703 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.652642e-07 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 15 16 5 17 18 6 19 20 7 21 22 7 8 23 9 10 11 12 24 13 25 14 26 14 27 28 1.2754 1.5455 1.5448 1.1089 1.1062 1.5472 1.108 1.1062 1.5233 1.1064 1.108 1.5144 1.1084 1.1123 1.3707 1.4971 1.0981 1.508 1.4211 1.4211 1.4127 1.0949 1.409 1.0951 1.4139 1.0957 1.4164 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 7 5 5 6 1 1 6 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 8 8 6 23 23 6 9 9 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 110.8921 109.1 110.4449 109.6727 109.742 106.9008 110.5431 109.0989 110.8213 109.3053 109.9684 107.0228 112.3362 110.8962 110.5402 109.173 108.6279 104.9813 112.7251 110.6301 109.9553 109.3266 108.598 105.321 121.9048 115.9792 121.7911 123.8756 116.7671 119.3147 119.2316 119.2521 121.5158 122.8298 117.9875 119.0487 120.3393 119.768 119.8556 120.5658 118.2898 121.1421 120.1713 119.8121 120.0151 120.0517 119.9502 119.9969 119.804 120.089 120.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 3 3 21 21 22 22 4 4 8 8 4 4 7 7 1 1 6 6 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 8 7 8 7 8 6 23 6 23 6 23 5 23 5 23 1 9 1 9 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 61.0061 -59.2176 -176.8069 -59.8917 179.8846 62.2953 -177.1128 62.6635 -54.9258 -46.9047 -169.3791 74.6103 73.6541 -48.8204 -164.831 -169.1959 68.3296 -47.681 -43.1673 -165.9237 78.1599 76.9327 -45.8237 -161.7401 -165.8532 71.3903 -44.526 16.9071 -169.5304 140.3507 -46.0867 -105.6942 67.8683 13.4634 -164.1435 136.9462 -40.6607 -108.6322 73.7609 0.083 177.6325 -173.1068 4.4427 -21.0076 159.2726 152.5629 -27.1569 145.9475 -29.7985 -34.3327 149.9212 -176.3783 1.4026 -0.6754 177.1056 177.4301 -2.0208 1.5187 -177.9322 -0.5446 179.0203 -178.3236 1.2413 -1.1392 179.245 178.2959 -1.32 0.9367 -179.6697 -178.6273 0.7663 -0.098 -179.4915 179.5177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 172.13849999999996 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439308 0.000000 4.975649 1.534012 0.000000 2.942117 1.535260 2.529324 0.000000 4.758432 2.529110 1.536640 2.991495 0.000000 2.369566 2.522516 2.859672 1.502486 2.497420 0.000000 3.444435 2.864468 2.526080 2.506848 1.498505 1.340279 0.000000 1.214526 3.872109 4.341445 2.525521 3.882678 1.498363 2.479620 0.000000 2.365500 4.898876 5.325459 3.739224 4.541123 2.561890 3.093456 1.497540 0.000000 3.591426 4.898246 5.350627 4.069345 4.448180 2.985789 3.229338 2.531084 1.401746 0.000000 2.845173 6.224619 6.587485 4.969307 5.749330 3.798034 4.264717 2.493863 1.403525 2.428045 0.000000 4.759103 6.217172 6.619176 5.457471 5.591714 4.365480 4.451071 3.807458 2.423216 1.397401 2.798243 0.000000 4.226836 7.306769 7.651017 6.157747 6.669828 4.955596 5.247840 3.783816 2.425954 2.801649 1.396998 2.424817 0.000000 5.013354 7.302918 7.663963 6.360281 6.601677 5.183093 5.323702 4.294976 2.797870 2.422891 2.420453 1.399288 1.398864 0.000000 4.943571 1.106983 2.174063 2.175098 2.789229 2.919313 3.154689 4.199075 4.944066 4.637295 6.333242 5.845628 7.263563 7.055560 0.000000 5.057113 1.105781 2.178792 2.175285 3.491087 3.460693 3.917279 4.690136 5.818700 5.881236 7.108858 7.205344 8.237225 8.278423 1.769512 0.000000 4.904929 2.172558 1.107830 2.784492 2.174484 3.146200 2.919547 4.497853 5.662585 5.936121 6.806717 7.248258 7.974322 8.165839 3.089130 2.514247 0.000000 6.069636 2.179931 1.105065 3.491138 2.179230 3.912742 3.463919 5.407030 6.312083 6.188986 7.603081 7.389154 8.605222 8.510877 2.517613 2.500100 1.770346 0.000000 3.016186 2.178732 3.481169 1.108548 3.914836 2.156185 3.316881 2.691016 3.722866 3.969511 4.926845 5.294612 6.046915 6.199674 2.428819 2.583283 3.834406 4.328048 0.000000 2.825379 2.187602 2.924244 1.113262 3.585480 2.130350 3.119547 2.848929 4.273318 4.879132 5.322877 6.272322 6.623654 7.026163 3.085197 2.435866 2.744305 3.891394 1.768096 0.000000 5.351990 3.478656 2.177257 3.909891 1.109065 3.303164 2.147193 4.554608 5.182384 5.182008 6.247645 6.235379 7.141106 7.134936 3.839354 4.324642 2.422494 2.586874 4.907237 4.307957 0.000000 5.454782 2.922096 2.181520 3.588265 1.111335 3.116249 2.131402 4.438797 4.819557 4.392384 6.077310 5.381443 6.822479 6.522980 2.749245 3.889057 3.078884 2.430753 4.319401 4.381789 1.770655 0.000000 3.720009 3.948707 3.494255 3.505866 2.196607 2.127475 1.091248 2.723327 2.909063 3.040519 3.863985 4.049306 4.695220 4.771605 4.150961 5.007666 3.817368 4.345100 4.221310 4.054483 2.450729 2.618970 0.000000 3.900755 4.099569 4.611618 3.535036 3.802593 2.662362 2.836767 2.753449 2.165518 1.091002 3.417917 2.160097 3.892631 3.411292 3.685961 5.088385 5.337551 5.354708 3.448315 4.499935 4.664897 3.601204 2.923977 0.000000 2.565295 6.548546 6.883449 5.178763 6.161373 4.097778 4.666110 2.678443 2.160466 3.414252 1.093194 3.891281 2.168584 3.415787 6.821043 7.352234 6.932558 7.949843 5.185465 5.304449 6.583181 6.652858 4.315298 4.315008 0.000000 5.704963 6.548404 6.947303 6.001255 5.904667 5.011749 4.972026 4.686117 3.409806 2.157760 3.886728 1.088506 3.410623 2.159945 6.010003 7.530984 7.697125 7.592771 5.807648 6.919330 6.567367 5.490969 4.609703 2.485622 4.979729 0.000000 4.902502 8.309838 8.626135 7.103271 7.637875 5.905863 6.199807 4.650866 3.412643 3.890413 2.157844 3.411742 1.088767 2.161044 8.315249 9.220487 8.880311 9.601674 6.991706 7.477361 8.039597 7.835017 5.591980 4.981389 2.497727 4.310031 0.000000 6.081295 8.305576 8.647823 7.415809 7.532615 6.244990 6.314656 5.384465 3.887389 3.409360 3.407528 2.160178 2.159945 1.089522 7.992130 9.287847 9.185918 9.452133 7.227993 8.106449 8.030272 7.368048 5.706136 4.309591 4.316731 2.486923 2.488809 0.000000 1.5276989 0.3922797 0.3484275 -9.91068 -9.90979 -9.90826 -9.90332 -9.90270 -9.89958 -9.89488 -9.89270 -9.89239 -0.97270 -0.79197 -0.76810 -0.70522 -0.68657 -0.67990 -0.67697 -0.58903 -0.55977 -0.55676 -0.54674 -0.50643 -0.47606 -0.45594 -0.43458 -0.41193 -0.40798 -0.39684 -0.39057 -0.38294 -0.38147 -0.36914 -0.36011 -0.34485 -0.33915 -0.33826 -0.32384 -0.31651 -0.30670 -0.28628 -0.28132 -0.27402 -0.23811 -0.23528 -0.21719 -0.19544 -0.08403 -0.04340 -0.02893 0.01749 0.08235 0.09726 0.10489 0.10636 0.11139 0.11990 0.12846 0.13288 0.13787 0.14874 0.15251 0.15785 0.16901 0.17565 0.18716 0.19272 0.20085 0.20741 0.21290 0.21473 0.21891 0.22511 0.23927 0.25458 0.25761 0.26118 0.27526 0.28530 0.29181 0.29732 0.30620 0.31379 0.32448 0.33299 0.33471 0.34421 0.34763 0.36041 0.36595 0.37595 0.37768 0.38091 0.39158 0.39942 0.40686 0.41860 0.42931 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2.197723 3.505734 1.106444 3.952854 2.156774 3.337162 2.723308 4.059937 4.609122 5.153683 5.990831 6.419771 6.777500 2.467070 2.590016 3.823252 4.362873 0.000000 2.773963 2.194366 2.922320 1.107998 3.597464 2.150879 3.144178 2.874867 4.358265 5.181027 5.264837 6.568343 6.631242 7.193602 3.095158 2.455457 2.713088 3.890544 1.756614 0.000000 5.532787 3.497662 2.197950 3.927910 1.108412 3.335579 2.152465 4.564657 5.070759 5.046395 6.147638 6.086498 7.015818 6.991273 3.831866 4.354007 2.442621 2.613502 4.931991 4.308283 0.000000 5.567852 2.943361 2.192210 3.637302 1.112283 3.179087 2.145942 4.510653 4.976118 4.620807 6.282732 5.696809 7.104147 6.854689 2.743797 3.902984 3.085680 2.436261 4.388932 4.409772 1.765578 0.000000 3.922741 3.965417 3.533363 3.525040 2.235447 2.135078 1.098112 2.716705 2.715189 2.634343 3.817441 3.686486 4.597794 4.546101 4.123089 5.032755 3.847336 4.388485 4.233989 4.071073 2.478682 2.661133 0.000000 3.962802 4.733343 4.989198 4.109805 3.919520 2.874318 2.759260 2.800334 2.182522 1.094945 3.442834 2.175919 3.922538 3.440480 4.425313 5.779235 5.595172 5.781711 4.213626 4.955372 4.563995 3.813811 2.426937 0.000000 2.565799 6.519132 6.802456 5.111023 6.176499 4.072011 4.706170 2.673449 2.166545 3.432934 1.095067 3.919421 2.186437 3.447632 6.893695 7.276035 6.697519 7.893374 5.190138 5.080548 6.507855 6.809176 4.385188 4.335609 0.000000 5.757108 7.220533 7.323395 6.556328 6.048817 5.217856 4.943719 4.744250 3.449135 2.176084 3.920364 1.095710 3.442390 2.179391 6.879561 8.277748 7.876570 8.062721 6.614055 7.309115 6.418324 5.840647 4.193761 2.502588 5.014789 0.000000 4.918662 8.514626 8.670504 7.242949 7.711137 5.974538 6.249347 4.684561 3.449197 3.923608 2.174195 3.441850 1.095596 2.181334 8.693479 9.401454 8.701444 9.698843 7.296775 7.409618 7.919749 8.126928 5.562286 5.018097 2.522459 4.348307 0.000000 6.122211 8.790323 8.877983 7.801518 7.658160 6.403097 6.338764 5.442715 3.937033 3.442898 3.440465 2.180334 2.182732 1.095892 8.684133 9.804372 9.180738 9.765586 7.849277 8.288279 7.881679 7.737537 5.486862 4.345092 4.356048 2.511487 2.513829 0.000000 1.5676795 0.3752700 0.3255380 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5872 LenP2D= 19954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.935370015318 -577.976411751177 -0.041041735859 -578.139224840873 -0.162813089696 -578.161515212713 -0.022290371840 -578.204802792599 -0.043287579886 -578.205872449565 -0.001069656966 -578.206201075997 -0.000328626432 -578.206230994549 -0.000029918552 -578.206232920546 -0.000001925997 -578.206265040702 -0.000032120156 -578.206265039018 0.000000001684 -578.206265216026 -0.000000177009 -578.206265262436 -0.000000046410 -578.206265274069 -0.000000011633 -578.206265274827 -0.000000000758 -578.206265274847 -0.000000000020 -578.206265274860 -0.000000000013 -578.206265275 17 5.758234760216e+02 -3.002282316617e+03 1.019558973502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48305072e-01 1.15715434e+00 -6.71064080e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002533205 -0.068584590 0.041431620 0.003811688 0.001736429 0.005225332 0.006665740 0.000141878 -0.001343039 0.008722703 -0.005044128 0.009103238 0.008416785 0.001938125 -0.007015230 -0.010079569 -0.005751439 0.017629007 0.003121149 0.008550602 -0.017727795 0.002558697 0.059066859 -0.039433879 0.006916897 -0.005684119 0.000327215 0.006397674 0.008097297 -0.000623966 -0.004492058 -0.010131985 0.001467186 -0.000402022 0.009949606 -0.000547382 -0.006397656 -0.008024724 -0.000291459 -0.009184758 0.006579693 -0.003493409 -0.000812554 0.001211612 -0.001306600 0.000321514 -0.000176836 0.000679610 -0.001035622 -0.000637479 0.000517924 0.000776275 0.000837778 -0.000522965 -0.000629311 -0.000922175 -0.000690518 -0.000833503 0.002472522 0.000719106 -0.000700829 0.001017078 -0.000238264 0.000246202 0.000427423 -0.000901164 -0.006730294 -0.001037678 -0.000825920 0.002333035 0.000668529 0.000126943 0.001537021 -0.001276459 0.000496150 -0.000374187 0.004898883 -0.000368790 -0.003904299 -0.002381138 -0.001059550 -0.003715511 0.002058435 -0.001333401 0.068584590 0.012686160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.217590007520 -578.217599943469 -0.000009935948 -578.217597657999 0.000002285470 -578.217600231983 -0.000002573985 -578.217600283880 -0.000000051896 -578.217600296319 -0.000000012440 -578.217600297058 -0.000000000739 -578.217600297084 -0.000000000026 -578.217600297090 -0.000000000006 -578.217600297 9 5.751566948865e+02 -2.978894041975e+03 1.008293929071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743176 -9.979757 -9.920024 -9.916741 -9.916638 -9.916157 -9.914835 -9.914746 -9.913179 -9.910967 -9.907495 -9.897044 -9.894001 -9.893439 -0.936095 -0.783860 -0.764182 -0.701677 -0.682639 -0.678478 -0.674697 -0.589214 -0.558640 -0.553598 -0.547207 -0.506025 -0.474843 -0.454903 -0.435190 -0.409062 -0.407525 -0.395172 -0.387880 -0.382623 -0.379385 -0.362940 -0.350182 -0.346402 -0.340945 -0.334194 -0.318006 -0.312642 -0.305361 -0.286255 -0.281359 -0.275164 -0.234227 -0.232737 -0.223341 -0.194369 -0.093441 -0.046877 -0.040149 0.023327 0.084107 0.095695 0.097739 0.104211 0.108083 0.121399 0.124881 0.133861 0.135196 0.145550 0.155870 0.157766 0.161031 0.169051 0.182725 0.184847 0.195437 0.201167 0.209801 0.214081 0.216909 0.225469 0.242873 0.247393 0.256324 0.259729 0.273976 0.279740 0.288170 0.290100 0.305283 0.311247 0.317540 0.331066 0.334129 0.342099 0.348291 0.359570 0.365981 0.367142 0.374529 0.383107 0.389838 0.398281 0.401745 0.410025 0.424467 0.431092 0.436883 0.440047 0.452870 0.468198 0.483377 0.507083 0.512517 0.513143 0.523755 0.533581 0.549972 0.578694 0.594905 0.616130 0.622802 0.627686 0.652618 0.676305 0.684990 0.691174 0.727863 0.801227 0.820396 0.836501 0.877403 0.905765 0.909576 0.930937 0.947052 0.954622 0.972717 0.980030 0.993504 1.014509 1.046575 1.073821 1.084204 1.099589 1.111371 1.119816 1.127023 1.133042 1.169455 1.182407 1.245162 1.260857 1.311675 1.326906 1.414431 1.431223 1.484792 1.675270 22.297454 22.459641 22.535356 22.547571 22.569562 22.598054 22.619534 22.646372 22.669125 22.679741 22.687714 22.731237 22.769802 41.556070 29.117226 15.955022 15.953573 15.956052 15.954603 15.954419 15.954688 15.955873 15.955702 15.954551 15.957431 15.958505 15.958372 15.956791 2.594848 1.512762 1.411060 1.583263 1.600334 1.543698 1.499345 1.572111 1.492344 1.433228 1.464283 1.422375 1.119899 1.034354 1.340204 1.382172 1.110934 1.316597 1.384886 1.007426 1.192527 1.183080 1.874673 1.273615 1.234651 1.108641 1.410495 1.479309 1.403696 1.129129 1.398021 1.388378 1.163126 1.292250 1.337331 2.340494 1.770528 1.377333 1.443973 1.722944 1.110711 1.189874 1.599209 1.128335 1.085440 1.174677 1.090581 1.185577 1.161393 1.223575 1.319798 1.192486 1.164716 1.291691 1.759025 1.260036 1.179135 1.484071 1.371660 1.145677 1.059559 1.284859 1.065999 1.332041 1.471295 1.335844 1.446412 1.576089 1.432531 1.602245 1.453235 1.586818 1.425644 1.425439 1.447247 1.886103 1.636573 1.822060 1.724767 1.527708 1.661913 1.442439 1.628946 1.715296 1.656963 2.049269 1.978794 2.250346 1.920225 1.975578 2.422556 2.002066 2.138698 2.040141 2.080021 1.960907 2.328886 2.384376 2.164444 1.896603 2.910239 1.993315 3.055852 2.526349 1.700706 2.128823 2.484394 1.735582 2.730723 2.352119 2.567590 2.301177 3.028371 2.876266 2.880586 2.776689 2.984272 2.967197 3.068996 2.989675 2.891689 3.161344 3.058623 2.748751 2.596476 2.622411 2.889562 2.686383 2.695714 2.729558 2.594950 2.735702 2.659693 2.662180 2.731020 2.703162 2.798093 2.762430 2.897144 5.180428 57.411740 57.411871 57.416042 57.406270 57.407474 57.410656 57.404365 57.387628 57.392144 57.383742 57.387377 57.385213 57.381576 105.844201 5.751566948865D+02 PT1445.400S Sat Feb 3 19:33:14 2018 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.175735 -0.421083 -0.413086 -0.525595 -0.437184 0.273425 -0.350611 -0.031851 0.313655 -0.361437 -0.377525 -0.238743 -0.233741 -0.234438 0.203842 0.212120 0.211008 0.209037 0.225631 0.242696 0.219531 0.213972 0.243030 0.258343 0.271151 0.232945 0.235626 0.235018 0.00000 -9.91616 -9.91483 -9.91475 -9.91318 -9.91097 -9.90749 -9.89704 -9.89400 -9.89344 -0.93610 -0.78386 -0.76418 -0.70168 -0.68264 -0.67848 -0.67470 -0.58921 -0.55864 -0.55360 -0.54721 -0.50602 -0.47484 -0.45490 -0.43519 -0.40906 -0.40752 -0.39517 -0.38788 -0.38262 -0.37939 -0.36294 -0.35018 -0.34640 -0.34095 -0.33419 -0.31801 -0.31264 -0.30536 -0.28625 -0.28136 -0.27516 -0.23423 -0.23274 -0.22334 -0.19437 -0.09344 -0.04688 -0.04015 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85915 0.97480 0.87698 1.34663 1.00925 1.00420 0.44532 0.28088 0.29777 1.17429 0.81427 0.72129 0.63201 0.88337 0.90341 0.87021 0.15124 0.17731 0.09249 1.17429 0.81429 0.72271 0.62840 0.88451 0.91278 0.85837 0.15249 0.19944 0.06011 1.17424 0.81420 0.72225 0.64676 0.86192 0.91667 0.90141 0.08971 0.18716 0.19006 1.17426 0.81423 0.72354 0.64915 0.85987 0.90645 0.90806 0.04975 0.19288 0.17153 1.17442 0.81388 0.75162 0.44501 0.88647 0.79268 0.89662 -0.08651 0.15355 -0.09761 1.17447 0.81394 0.75116 0.60790 0.91494 0.74414 0.90941 0.10523 0.20766 0.11085 1.17460 0.81369 0.78625 0.41565 0.93344 0.77860 0.76305 0.05958 0.13301 0.14515 1.17438 0.81387 0.75469 0.45172 0.89398 0.90957 0.79559 -0.07036 -0.21002 0.18458 1.17440 0.81397 0.75417 0.56039 0.92196 0.91648 0.76756 0.14190 0.10446 0.22032 1.17441 0.81400 0.75517 0.56118 0.89299 0.94434 0.76529 0.05087 0.21192 0.19617 1.17441 0.81414 0.75460 0.52420 0.89687 0.93124 0.77807 -0.01184 0.14966 0.22589 1.17441 0.81414 0.75488 0.53181 0.91561 0.91358 0.77633 0.11673 0.02300 0.21140 1.17444 0.81414 0.75783 0.53487 0.91754 0.90749 0.76988 0.13047 -0.00088 0.22593 0.51353 0.28519 0.51469 0.27473 0.51322 0.27800 0.51512 0.27513 0.51088 0.25443 0.50876 0.25023 0.51111 0.26521 0.50756 0.27374 0.51535 0.23474 0.51571 0.22135 0.51147 0.21925 0.51576 0.25501 0.51555 0.25321 0.51562 0.25287 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227524 -0.419888 -0.407391 -0.504392 -0.449707 0.269875 -0.339689 -0.003029 0.302002 -0.375633 -0.366349 -0.237243 -0.231899 -0.231716 0.201276 0.210575 0.208783 0.209750 0.234694 0.241011 0.223678 0.218705 0.249915 0.262942 0.269276 0.229225 0.231234 0.231517 0.00000 3.14845548e-01 1.00934953e+00 -1.02049281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8003 2.5655 -2.5938 3.7350 -69.3873 -81.5956 -87.6326 0.5555 3.3435 2.3006 10.1512 -2.0571 -8.0941 0.5555 3.3435 2.3006 -36.9049 -21.3202 -34.7187 -13.3900 -12.3175 -24.2329 7.9617 -1.0752 -21.3663 1.8572 -3328.9491 -515.5781 -557.7284 4.7553 -74.5307 -14.3390 126.4478 -164.5974 145.3152 -641.6562 -695.0130 -201.8686 12.1230 -40.3940 -8.1202 0 -578.2176003 7.582E-9 1.924E-5 7.5471624,-1.5294039,-6.0177585,0.413015,2.4857819,1.7104201 C01 [X(C13H14O1)] 0.3148455 1.0093495 -1.0204928 @ -0.000008023 0.000036597 -0.000029002 0.000014168 0.000018297 0.000017291 -0.000011180 -0.000010504 -0.000014761 -0.000007571 -0.000002879 0.000068893 0.000026301 0.000014841 0.000026165 -0.000033589 -0.000026027 -0.000021659 0.000024112 -0.000015923 -0.000030039 0.000023347 -0.000033169 0.000011689 -0.000050045 0.000003799 -0.000005832 -0.000016723 0.000029157 -0.000011066 0.000056841 0.000005769 0.000036900 0.000027008 -0.000008446 0.000020533 -0.000024730 0.000028102 -0.000017688 -0.000005913 -0.000024831 -0.000008474 -0.000005124 -0.000013738 -0.000001361 0.000003493 -0.000005398 -0.000010714 0.000001753 -0.000004708 0.000003677 -0.000007649 -0.000000920 -0.000001095 -0.000000454 -0.000016116 -0.000015731 0.000015248 0.000008456 -0.000024795 -0.000000580 -0.000014961 0.000002979 -0.000012733 0.000000811 -0.000015263 -0.000000225 0.000016047 0.000007484 -0.000003178 -0.000001749 0.000010665 -0.000010230 0.000003864 -0.000004883 0.000000932 0.000000969 -0.000002067 0.000001765 0.000005443 -0.000000058 0.000002979 0.000007216 0.000008213 172.13849999999996 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249291 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31206.inp" -scrdir="/scratch/" chk=000249291-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249291 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000047 0.016291 0.004834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.2258197154 168 392 168 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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 0 172.13849999999996 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364297 0.000000 5.031648 1.545486 0.000000 2.834898 1.544819 2.545153 0.000000 4.891813 2.541785 1.547232 3.020105 0.000000 2.394324 2.548621 2.906036 1.523283 2.546830 0.000000 3.602077 2.872319 2.549069 2.531052 1.514416 1.370699 0.000000 1.275432 3.909800 4.378504 2.561144 3.924010 1.497061 2.506413 0.000000 2.404249 5.120074 5.410930 3.941890 4.573744 2.622095 3.064227 1.507981 0.000000 3.644943 5.384049 5.606515 4.509533 4.532128 3.147588 3.174104 2.572357 1.421069 0.000000 2.866889 6.365174 6.611014 5.069296 5.793957 3.836932 4.290210 2.510980 1.421140 2.449543 0.000000 4.807253 6.766523 6.907014 5.921675 5.707934 4.541439 4.428587 3.858907 2.458288 1.412682 2.824812 0.000000 4.248836 7.566658 7.737379 6.355738 6.745104 5.039675 5.278759 3.816941 2.457968 2.828013 1.409036 2.448722 0.000000 5.053982 7.742467 7.868813 6.718164 6.710849 5.328064 5.338359 4.347033 2.841142 2.450028 2.447548 1.413929 1.416410 0.000000 4.811491 1.108931 2.177120 2.183945 2.771794 2.912510 3.116052 4.221708 5.244605 5.242553 6.589786 6.568930 7.684545 7.678887 0.000000 4.953399 1.106188 2.192379 2.182790 3.506838 3.491159 3.934849 4.731566 6.049698 6.407851 7.231985 7.803530 8.489890 8.743174 1.779498 0.000000 4.980999 2.176400 1.107979 2.771057 2.180607 3.169704 2.937171 4.497783 5.620229 6.044357 6.663450 7.344648 7.853623 8.155186 3.089561 2.537358 0.000000 6.114059 2.197183 1.106209 3.511415 2.187837 3.961865 3.485543 5.450282 6.430639 6.496563 7.663854 7.751936 8.745866 8.787591 2.541033 2.513521 1.780153 0.000000 2.746338 2.197723 3.505734 1.106444 3.952854 2.156774 3.337162 2.723308 4.059937 4.609121 5.153683 5.990831 6.419771 6.777500 2.467070 2.590016 3.823252 4.362873 0.000000 2.773963 2.194367 2.922320 1.107997 3.597464 2.150879 3.144178 2.874867 4.358264 5.181026 5.264836 6.568343 6.631242 7.193601 3.095158 2.455457 2.713088 3.890543 1.756614 0.000000 5.532787 3.497661 2.197950 3.927910 1.108412 3.335578 2.152465 4.564657 5.070759 5.046395 6.147638 6.086498 7.015818 6.991273 3.831865 4.354006 2.442621 2.613502 4.931990 4.308283 0.000000 5.567853 2.943361 2.192210 3.637303 1.112284 3.179087 2.145943 4.510654 4.976119 4.620807 6.282732 5.696810 7.104148 6.854690 2.743797 3.902984 3.085680 2.436261 4.388933 4.409772 1.765577 0.000000 3.922742 3.965417 3.533363 3.525040 2.235446 2.135078 1.098112 2.716706 2.715189 2.634343 3.817441 3.686487 4.597794 4.546101 4.123089 5.032755 3.847336 4.388484 4.233989 4.071073 2.478682 2.661133 0.000000 3.962802 4.733343 4.989198 4.109805 3.919520 2.874318 2.759260 2.800334 2.182523 1.094944 3.442834 2.175920 3.922539 3.440480 4.425313 5.779235 5.595171 5.781710 4.213626 4.955371 4.563995 3.813811 2.426937 0.000000 2.565799 6.519132 6.802456 5.111023 6.176499 4.072012 4.706171 2.673449 2.166544 3.432934 1.095067 3.919421 2.186437 3.447632 6.893695 7.276035 6.697519 7.893374 5.190138 5.080548 6.507855 6.809177 4.385188 4.335609 0.000000 5.757108 7.220533 7.323394 6.556328 6.048817 5.217856 4.943719 4.744250 3.449136 2.176084 3.920364 1.095711 3.442391 2.179391 6.879561 8.277747 7.876569 8.062720 6.614055 7.309115 6.418324 5.840647 4.193761 2.502588 5.014789 0.000000 4.918662 8.514626 8.670504 7.242949 7.711136 5.974538 6.249347 4.684561 3.449196 3.923609 2.174195 3.441850 1.095595 2.181333 8.693479 9.401453 8.701443 9.698842 7.296775 7.409618 7.919748 8.126929 5.562286 5.018097 2.522459 4.348307 0.000000 6.122211 8.790323 8.877982 7.801518 7.658159 6.403097 6.338764 5.442715 3.937033 3.442898 3.440465 2.180333 2.182732 1.095892 8.684133 9.804372 9.180738 9.765585 7.849276 8.288279 7.881678 7.737537 5.486863 4.345092 4.356048 2.511486 2.513829 0.000000 C13H14O C1 1 C1 1 C1 1 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 0 172.13849999999996 AuxInfo=1/0/N:14,3,12,13,5,2,10,11,7,4,9,6,8,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:28O1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s6;s8;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5676794 0.3752701 0.3255380 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5872 LenP2D= 19954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.957737872418 -577.955454181026 0.002283691392 -578.106616856209 -0.151162675183 -578.141068755056 -0.034451898847 -578.211973379501 -0.070904624445 -578.216119383647 -0.004146004146 -578.217407433129 -0.001288049483 -578.217481583785 -0.000074150655 -578.217485000833 -0.000003417048 -578.217599540536 -0.000114539703 -578.217599461986 0.000000078550 -578.217599786201 -0.000000324215 -578.217599855453 -0.000000069252 -578.217599861902 -0.000000006449 -578.217599862838 -0.000000000935 -578.217599862915 -0.000000000077 -578.217599862922 -0.000000000007 -578.217599862918 0.000000000004 -578.217599863 18 5.751567105629e+02 -2.978894116441e+03 1.008293986300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 3.83D+02 1.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.64D+02 2.11D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 4.20D-01 7.58D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.79D-04 1.33D-03. 49 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 2.09D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 9.78D-13 8.27D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 4.64D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.172 -1.949 141.501 -5.367 -7.269 90.052 293.238 -4.318 336.960 -14.192 -21.172 159.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.900S Sat Feb 3 19:38:54 2018 -18.74318 -9.97975 -9.92002 -9.91674 -9.91663 -9.91616 -9.91483 -9.91474 -9.91318 -9.91096 -9.90750 -9.89705 -9.89401 -9.89344 -0.93609 -0.78386 -0.76418 -0.70168 -0.68264 -0.67848 -0.67470 -0.58921 -0.55864 -0.55360 -0.54721 -0.50602 -0.47484 -0.45491 -0.43519 -0.40906 -0.40753 -0.39517 -0.38788 -0.38262 -0.37938 -0.36294 -0.35018 -0.34640 -0.34095 -0.33420 -0.31801 -0.31264 -0.30536 -0.28626 -0.28136 -0.27516 -0.23422 -0.23273 -0.22334 -0.19437 -0.09344 -0.04687 -0.04014 0.02333 0.08411 0.09570 0.09774 0.10421 0.10808 0.12140 0.12489 0.13386 0.13519 0.14555 0.15587 0.15777 0.16103 0.16905 0.18273 0.18485 0.19544 0.20117 0.20980 0.21409 0.21693 0.22547 0.24287 0.24740 0.25632 0.25973 0.27398 0.27973 0.28816 0.29010 0.30529 0.31126 0.31755 0.33107 0.33414 0.34209 0.34830 0.35958 0.36600 0.36714 0.37453 0.38307 0.38985 0.39829 0.40175 0.41004 0.42447 0.43110 0.43692 0.44005 0.45288 0.46820 0.48335 0.50710 0.51252 0.51313 0.52377 0.53359 0.54999 0.57869 0.59491 0.61612 0.62279 0.62768 0.65262 0.67629 0.68498 0.69117 0.72786 0.80121 0.82040 0.83652 0.87739 0.90578 0.90957 0.93092 0.94706 0.95463 0.97272 0.98002 0.99349 1.01451 1.04656 1.07381 1.08420 1.09958 1.11134 1.11981 1.12701 1.13303 1.16946 1.18241 1.24516 1.26086 1.31168 1.32690 1.41443 1.43122 1.48477 1.67530 22.29746 22.45964 22.53536 22.54757 22.56956 22.59806 22.61954 22.64638 22.66912 22.67974 22.68772 22.73124 22.76980 41.55607 1-A. 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227535 -0.419848 -0.407361 -0.504507 -0.449706 0.270098 -0.339777 -0.003212 0.302002 -0.375417 -0.366444 -0.237250 -0.231913 -0.231670 0.201285 0.210573 0.208789 0.209731 0.234717 0.241025 0.223679 0.218703 0.249901 0.262921 0.269280 0.229219 0.231225 0.231493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.227535 -0.007990 0.011159 -0.028765 -0.007324 0.270098 -0.089876 -0.003212 0.302002 -0.112496 -0.097165 -0.008031 -0.000688 -0.000177 0.00000 -2.06950806e-01 -1.45291280e+00 -7.41514204e-02 1.88172355e+02 -1.94884160e+00 1.41501337e+02 -5.36665001e+00 -7.26900925e+00 9.00521485e+01 -12.2726 -5.9945 -0.0004 0.0002 0.0008 8.1120 42.5400 61.8969 81.8969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4920 61.8850 81.8840 106.0233 156.1875 221.8212 239.7284 261.4313 290.0309 356.7321 406.6453 409.4760 431.8973 473.1785 518.9299 570.1322 614.1911 658.1393 686.2328 704.6714 745.4158 788.7902 798.0379 826.9095 855.8180 863.7936 888.7653 926.1340 937.5271 942.2380 969.3491 985.6186 989.1367 1001.9715 1025.2501 1066.8701 1077.0952 1083.2032 1104.5573 1124.9227 1132.3243 1171.2254 1173.3924 1186.4965 1231.5371 1253.2359 1275.9971 1310.0539 1316.3441 1334.2549 1339.4167 1348.1218 1375.4219 1381.3069 1431.9277 1443.7155 1452.7155 1470.1186 1474.4937 1475.0554 1526.9071 1585.4783 1607.0348 1641.2554 2945.1164 2977.0231 2982.2168 2985.4442 3006.9627 3033.7997 3042.3794 3051.1495 3116.0819 3125.9457 3136.4525 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