Gaussian 09 GINC-KIMIK2033 CBGUSER 000253447 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14673.inp" -scrdir="/scratch/" chk=000253447.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 000253447 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 16 16 16 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 14 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 10 18 17 19 8 10 17 15 17 8 11 12 8 10 15 13 14 16 13 22 14 23 24 25 26 27 28 29 20 30 31 21 32 33 34 35 36 37 38 39 1.3408 1.4857 1.3392 1.487 1.217 1.3738 1.3758 1.3484 1.3876 1.4929 1.4011 1.4035 1.4794 1.4167 1.4175 1.4042 1.4055 1.4936 1.3961 1.0904 1.3944 1.0923 1.0874 1.0879 1.1054 1.1012 1.0975 1.0988 1.5117 1.1025 1.1021 1.5113 1.1029 1.1028 1.0959 1.0984 1.1038 1.0967 1.1002 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 17 10 15 8 8 11 8 8 10 3 3 6 13 13 14 1 1 4 6 6 13 6 6 14 9 9 11 9 9 12 5 5 7 9 9 9 27 27 28 2 2 4 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 34 34 35 19 19 19 37 37 38 1 2 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 17 17 11 12 12 10 15 15 6 7 7 14 16 16 4 7 7 13 22 22 14 23 23 11 24 24 12 25 25 7 26 26 27 28 29 28 29 29 4 5 5 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.8381 117.4859 115.961 115.8294 121.4231 118.7838 119.751 125.7569 118.013 116.1675 120.993 120.0492 118.9518 119.5662 120.5444 119.8853 118.8031 118.667 122.5282 120.1655 119.9089 119.9256 120.1641 119.5214 120.3137 120.1773 120.0959 119.7252 120.1673 120.0127 119.817 123.5976 116.6552 119.7472 110.6301 112.8884 111.9394 106.9458 106.9828 107.1325 120.4769 113.6421 125.8808 101.7202 107.688 107.8407 113.9372 114.2513 110.6453 101.92 107.8413 107.8376 113.9268 113.9483 110.6551 111.5052 111.997 110.9165 108.1637 107.9109 106.1036 111.2977 111.5726 111.5302 107.9847 107.9564 106.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 18 18 10 10 10 19 19 17 17 17 17 17 10 10 17 17 15 15 11 11 12 12 8 8 12 12 8 8 11 11 10 10 15 15 8 8 15 15 8 8 10 10 14 14 16 16 13 13 16 16 13 13 13 14 14 14 6 6 22 22 6 6 23 23 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 18 18 18 17 17 19 19 19 10 10 17 17 15 15 17 17 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 7 20 30 31 4 5 21 32 33 1 7 2 5 7 26 2 4 3 7 3 7 13 22 13 22 14 23 14 23 3 6 3 6 1 4 1 4 5 26 5 26 11 24 11 24 12 25 12 25 27 28 29 27 28 29 9 24 9 24 9 25 9 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -0.172 -179.7089 -179.4508 -59.3782 60.0553 -0.2625 179.6066 -179.7542 -59.5295 59.9983 -178.748 0.7701 -179.6235 0.5246 -1.0144 179.0949 179.7269 -0.4124 133.8602 -45.2537 -43.7741 137.112 -178.1813 1.8371 -0.5695 179.4488 178.7776 -0.9041 1.1029 -178.5788 155.6859 -25.1916 -21.3171 157.8053 0.4505 -179.0682 177.5026 -2.0162 179.4539 -0.6586 2.1635 -177.949 0.3865 -179.1357 179.6486 0.1264 0.1465 179.5154 -179.1206 0.2483 -104.9412 14.8601 135.8426 74.3186 -165.8801 -44.8976 -0.1733 179.3506 179.8083 -0.6678 -0.8918 179.738 178.7873 -0.5828 164.3119 -74.3201 44.0165 48.7429 170.1109 -71.5525 -79.7985 41.5696 159.9061 179.804 -59.4995 59.1729 63.94 -175.3635 -56.6911 -64.3267 56.3697 175.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11390 LenP2D= 36136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00540 0.00551 0.00617 0.00705 0.00847 0.01232 0.01550 0.01615 0.01776 0.01896 0.02006 0.02033 0.02062 0.02076 0.02083 0.02092 0.02099 0.02107 0.02119 0.02171 0.02414 0.02493 0.03075 0.04450 0.05400 0.05464 0.05572 0.05587 0.05719 0.05724 0.05798 0.05835 0.05914 0.07149 0.07286 0.10979 0.11040 0.13357 0.13424 0.15298 0.15552 0.15847 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16039 0.16097 0.21896 0.22010 0.22384 0.22628 0.23201 0.23477 0.24240 0.24394 0.24739 0.24929 0.24976 0.24995 0.25026 0.25138 0.25507 0.26464 0.28760 0.31205 0.31558 0.32814 0.33089 0.33275 0.33348 0.33366 0.33392 0.33446 0.33516 0.33607 0.33651 0.33710 0.33825 0.33873 0.33916 0.33972 0.34081 0.34105 0.34571 0.34649 0.34865 0.35075 0.35100 0.36709 0.41146 0.41386 0.41614 0.43261 0.44784 0.45062 0.45663 0.46131 0.47281 0.48019 0.49807 0.53637 0.54811 0.57358 0.84131 RFO step: Lambda=-7.29889605D-07. 1 2 3 0.00187292 0.00000322 0.00000000 0.00000196 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.59703 2.82523 2.59344 2.82051 2.40752 2.56955 2.57729 2.56951 2.58180 2.82554 2.68043 2.68606 2.83555 2.70049 2.68552 2.68225 2.68819 2.86783 2.66408 2.06966 2.65649 2.06954 2.07227 2.07277 2.06860 2.09257 2.08529 2.08847 2.88189 2.08831 2.08774 2.88175 2.08884 2.08891 2.08885 2.08462 2.08491 2.08881 2.08468 2.08456 2.06143 2.05540 2.04174 2.00422 2.14110 2.06796 2.07275 2.20958 2.06726 2.00066 2.10348 2.06538 2.11318 2.06259 2.11420 2.10626 2.07475 2.07329 2.13440 2.10221 2.09118 2.08965 2.10416 2.06366 2.11537 2.11288 2.08194 2.08836 2.11161 2.08209 2.08948 2.17520 2.03296 2.07502 1.93587 1.94916 1.94437 1.87642 1.86722 1.88734 2.07451 2.00063 2.20800 1.85114 1.89399 1.89247 1.96721 1.96740 1.88897 1.85165 1.89496 1.89656 1.96541 1.96460 1.88841 1.91495 1.93553 1.93508 1.89291 1.89454 1.88977 1.91610 1.93472 1.93456 1.89353 1.89361 1.89026 -0.00243 -3.10360 3.13779 -1.02754 1.02054 -0.00942 3.12216 -3.13518 -1.01865 1.03156 -3.08164 0.01805 -3.12018 0.03273 -0.01977 3.12445 3.12054 -0.03196 2.72736 -0.36198 -0.35717 2.83667 -3.08568 0.03749 -0.00129 3.12188 3.10283 -0.03678 0.01602 -3.12360 2.37878 -0.81395 -0.64190 2.44855 0.01400 -3.08572 3.03865 -0.06107 3.09775 -0.04652 0.06289 -3.08139 0.00843 -3.13044 3.13263 -0.00624 0.00640 -3.14015 -3.11789 0.01874 -1.83454 0.25820 2.37070 1.28924 -2.90121 -0.78871 -0.01099 3.12787 -3.13417 0.00469 -0.01877 3.12781 3.12079 -0.01582 3.13219 -1.06026 1.03972 1.06210 -3.13035 -1.03037 -1.08266 1.00807 3.10806 3.14078 -1.05068 1.04905 1.07018 -3.12127 -1.02155 -1.07032 1.02141 3.12113 -0.00008 0.00003 -0.00002 -0.00002 -0.00020 -0.00007 0.00002 0.00008 -0.00006 0.00000 -0.00003 -0.00013 -0.00005 0.00004 -0.00007 -0.00007 -0.00007 -0.00002 -0.00005 -0.00006 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00004 -0.00007 -0.00020 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00007 -0.00011 0.00003 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-0.00032 -0.00045 -0.00016 2.59687 2.82549 2.59339 2.82069 2.40730 2.56951 2.57735 2.56965 2.58174 2.82564 2.68032 2.68577 2.83550 2.70059 2.68538 2.68213 2.68807 2.86781 2.66404 2.06956 2.65651 2.06945 2.07227 2.07275 2.06863 2.09249 2.08525 2.08840 2.88189 2.08826 2.08775 2.88163 2.08886 2.08890 2.08885 2.08454 2.08485 2.08884 2.08459 2.08446 2.06132 2.05486 2.04184 2.00398 2.14077 2.06806 2.07294 2.20971 2.06692 2.00088 2.10335 2.06551 2.11322 2.06259 2.11414 2.10633 2.07483 2.07334 2.13414 2.10210 2.09124 2.08970 2.10403 2.06402 2.11513 2.11289 2.08195 2.08834 2.11164 2.08209 2.08944 2.17528 2.03295 2.07495 1.93585 1.94901 1.94426 1.87651 1.86732 1.88743 2.07437 2.00059 2.20819 1.85095 1.89387 1.89246 1.96748 1.96751 1.88889 1.85148 1.89477 1.89643 1.96562 1.96483 1.88844 1.91464 1.93553 1.93511 1.89291 1.89466 1.88993 1.91575 1.93480 1.93460 1.89357 1.89365 1.89043 -0.00511 -3.10287 3.13894 -1.02625 1.02166 -0.00976 3.12332 -3.13504 -1.01846 1.03160 -3.07844 0.01772 -3.11920 0.03202 -0.01934 3.12314 3.11958 -0.03129 2.72477 -0.36537 -0.35884 2.83421 -3.08437 0.03896 -0.00091 3.12242 3.10180 -0.03759 0.01590 -3.12349 2.38039 -0.81157 -0.64043 2.45079 0.01161 -3.08459 3.03637 -0.05983 3.09658 -0.04593 0.06159 -3.08092 0.00838 -3.13039 3.13279 -0.00598 0.00672 -3.13980 -3.11778 0.01890 -1.83537 0.25738 2.36983 1.28862 -2.90183 -0.78937 -0.01129 3.12747 -3.13463 0.00413 -0.01900 3.12753 3.12033 -0.01632 3.13141 -1.06124 1.03897 1.06144 -3.13121 -1.03100 -1.08350 1.00703 3.10724 3.14060 -1.05098 1.04903 1.07023 -3.12135 -1.02134 -1.07064 1.02096 3.12097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000041 0.008101 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275154e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 14 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 10 18 17 19 8 10 17 15 17 8 11 12 8 10 15 13 14 16 13 22 14 23 24 25 26 27 28 29 20 30 31 21 32 33 34 35 36 37 38 39 1.3743 1.495 1.3724 1.4925 1.274 1.3597 1.3638 1.3597 1.3662 1.4952 1.4184 1.4214 1.5005 1.429 1.4211 1.4194 1.4225 1.5176 1.4098 1.0952 1.4058 1.0952 1.0966 1.0969 1.0947 1.1073 1.1035 1.1052 1.525 1.1051 1.1048 1.525 1.1054 1.1054 1.1054 1.1031 1.1033 1.1054 1.1032 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 17 10 15 8 8 11 8 8 10 3 3 6 13 13 14 1 1 4 6 6 13 6 6 14 9 9 11 9 9 12 5 5 7 9 9 9 27 27 28 2 2 4 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 34 34 35 19 19 19 37 37 38 1 2 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 17 17 11 12 12 10 15 15 6 7 7 14 16 16 4 7 7 13 22 22 14 23 23 11 24 24 12 25 25 7 26 26 27 28 29 28 29 29 4 5 5 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.1111 117.7655 116.9832 114.8332 122.6759 118.4853 118.76 126.5998 118.4455 114.6294 120.5205 118.3377 121.0762 118.1778 121.1345 120.6801 118.8747 118.7908 122.292 120.4475 119.816 119.7281 120.5592 118.2389 121.2018 121.0593 119.2863 119.6542 120.9861 119.2948 119.7184 124.6299 116.4799 118.89 110.9171 111.6785 111.404 107.5107 106.9836 108.1364 118.8607 114.6275 126.5089 106.0626 108.5178 108.4303 112.7129 112.7235 108.2301 106.0918 108.5734 108.6646 112.6097 112.5635 108.1981 109.7188 110.8975 110.8717 108.4558 108.5491 108.276 109.7846 110.8515 110.8421 108.4912 108.496 108.304 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 18 18 10 10 10 19 19 17 17 17 17 17 10 10 17 17 15 15 11 11 12 12 8 8 12 12 8 8 11 11 10 10 15 15 8 8 15 15 8 8 10 10 14 14 16 16 13 13 16 16 13 13 13 14 14 14 6 6 22 22 6 6 23 23 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 18 18 18 17 17 19 19 19 10 10 17 17 15 15 17 17 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 7 20 30 31 4 5 21 32 33 1 7 2 5 7 26 2 4 3 7 3 7 13 22 13 22 14 23 14 23 3 6 3 6 1 4 1 4 5 26 5 26 11 24 11 24 12 25 12 25 27 28 29 27 28 29 9 24 9 24 9 25 9 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -0.1393 -177.8234 179.7822 -58.8736 58.4728 -0.5399 178.8865 -179.6328 -58.3642 59.1041 -176.5649 1.0341 -178.7733 1.8755 -1.1325 179.0179 178.7938 -1.8313 156.2664 -20.7399 -20.4646 162.5291 -176.7964 2.1481 -0.074 178.8705 177.779 -2.1076 0.9177 -178.9689 136.2939 -46.6361 -36.7782 140.2918 0.802 -176.7989 174.1019 -3.4991 177.4881 -2.6657 3.6034 -176.5504 0.4828 -179.3612 179.4867 -0.3573 0.3669 -179.9174 -178.6417 1.0739 -105.1112 14.7936 135.8313 73.8678 -166.2274 -45.1896 -0.6294 179.214 -179.5748 0.2687 -1.0753 179.2103 178.808 -0.9065 179.4614 -60.7486 59.5717 60.854 -179.3561 -59.0358 -62.0318 57.7581 178.0784 179.9533 -60.1994 60.106 61.3171 -178.8356 -58.5302 -61.3251 58.5223 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689956 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0.000000 1.374288 3.579349 3.630280 1.359750 2.796202 3.271086 1.429038 2.617366 5.596449 0.000000 3.055071 6.495191 3.672256 4.499486 5.221175 1.418423 3.069464 2.556875 2.463098 3.335590 0.000000 4.170759 7.922794 2.854686 5.893199 6.260937 1.421402 3.868351 2.506649 2.461456 4.541479 2.443853 0.000000 4.080874 7.754866 4.833229 5.729618 6.600114 2.454794 4.473739 3.841814 1.419388 4.615304 1.409770 2.816887 0.000000 4.959511 8.976960 4.246313 6.869152 7.445680 2.455271 5.050513 3.806563 1.422527 5.540863 2.818852 1.405754 2.438264 0.000000 3.662518 3.528935 2.883496 2.752401 1.359726 3.789629 1.421116 2.510480 6.516692 2.398834 4.232494 4.991004 5.634578 6.221772 0.000000 6.250211 10.282401 6.570981 8.174771 9.067666 4.378399 6.811270 5.871572 1.517591 6.998597 3.856969 3.851060 2.558367 2.555329 8.001203 0.000000 3.581428 1.372387 4.911903 1.363845 1.366228 5.232624 2.742104 4.238269 7.667846 2.322039 5.246097 6.560726 6.558734 7.644008 2.296914 9.065058 0.000000 1.495045 4.904226 5.540828 2.738338 5.041209 4.494828 3.776789 4.479811 5.859407 2.461713 4.208179 5.459385 4.971581 6.053225 4.854660 6.973898 4.100845 0.000000 4.893711 1.492547 7.260717 2.728948 3.677018 7.282038 5.008704 6.490777 9.382605 4.088518 7.037683 8.612608 8.174684 9.554442 4.750385 10.648631 2.453490 4.623153 0.000000 2.413001 6.429120 6.151046 4.231057 6.437144 4.775719 4.817313 5.126334 5.485621 3.707661 4.466796 5.414769 4.857318 5.725250 6.065089 6.386408 5.590313 1.525032 6.095049 0.000000 6.418588 2.411416 8.589503 4.223369 4.705364 8.739995 6.395876 7.893152 10.850334 5.580049 8.481027 10.084887 9.610123 11.041918 5.936637 12.102237 3.702140 6.091453 1.524954 7.527831 0.000000 2.786460 5.624334 4.005936 3.760468 4.544447 2.180882 2.739641 2.787634 3.450480 2.805900 1.095216 3.439366 2.172151 3.914009 3.763398 4.729398 4.457299 3.838545 6.139007 4.399576 7.542734 0.000000 4.680985 8.233055 2.528774 6.291101 6.442693 2.166286 4.138615 2.675919 3.459548 4.951384 3.427986 1.095152 3.911789 2.184171 5.128649 4.737716 6.862205 6.003199 9.003055 5.990344 10.454452 4.333707 0.000000 4.549864 7.961626 5.791594 6.032765 7.036010 3.445094 5.124032 4.725724 2.177151 5.086249 2.172497 3.913421 1.096599 3.433600 6.217491 2.761819 6.876232 5.206189 8.262573 5.075672 9.644272 2.495434 5.008237 0.000000 5.898808 9.989312 4.906750 7.869409 8.406766 3.446425 6.003360 4.675756 2.180282 6.525528 3.915702 2.169799 3.433414 1.096863 7.146924 2.755783 8.644167 6.946849 10.572913 6.482013 12.067530 5.010869 2.516953 4.341692 0.000000 4.566855 4.393106 2.633939 3.846566 2.091520 4.015436 2.172781 2.689543 6.743781 3.401655 4.635494 5.047351 5.993486 6.317612 1.094654 8.225139 3.284953 5.853028 5.716385 6.975330 6.796832 4.318106 5.044044 6.649183 7.166825 0.000000 7.087678 10.902269 6.910154 8.888962 9.548659 4.876677 7.353609 6.330002 2.174675 7.703297 4.430563 4.263513 3.194818 2.970945 8.438032 1.107340 9.672378 7.916312 11.368770 7.423785 12.798757 5.296238 5.065376 3.374538 2.991171 8.537691 0.000000 6.359193 10.281923 7.221579 8.210982 9.268603 4.898651 7.123924 6.378095 2.181281 7.144022 4.083981 4.635653 2.681299 3.466019 8.313656 1.103488 9.144543 6.904560 10.533089 6.290578 11.951637 4.767886 5.607515 2.436455 3.809636 8.635865 1.783034 0.000000 6.616014 10.907542 6.985872 8.707122 9.715873 4.894770 7.366671 6.363734 2.179136 7.497743 4.566957 4.153507 3.372856 2.790412 8.625140 1.105169 9.672888 7.256042 11.220284 6.473322 12.703119 5.495432 4.897529 3.663482 2.646704 8.864578 1.778352 1.788385 0.000000 2.122690 4.608323 6.110389 2.675895 5.037971 4.924690 4.092080 4.960073 6.132452 2.733500 4.356494 6.019958 5.060488 6.534355 5.027889 7.176354 3.976014 1.105084 4.177121 2.201899 5.592583 3.758899 6.678331 5.082124 7.495644 6.067565 8.090181 6.961726 7.574100 0.000000 2.121341 4.579566 5.831668 2.667313 4.966894 5.202224 4.067715 4.916283 6.826314 2.729213 5.112749 6.151037 5.984894 6.878655 4.959933 7.986799 3.935105 1.104787 4.184305 2.201801 5.594588 4.724395 6.546723 6.277977 7.732656 5.980918 8.923413 7.968855 8.224138 1.790427 0.000000 4.571441 2.121446 7.148650 2.659947 3.988504 7.215292 4.993355 6.413697 9.337700 3.945190 7.085867 8.463921 8.220444 9.423037 4.912227 10.613460 2.721733 4.148980 1.105369 5.563504 2.200777 6.294931 8.790938 8.386120 10.394509 5.914292 11.397903 10.540356 11.086999 3.899685 3.491712 0.000000 4.593173 2.122647 7.333840 2.663727 4.004174 6.998860 4.976769 6.413679 8.844436 3.939984 6.552362 8.352848 7.575697 9.167731 4.918650 10.026403 2.728337 4.209480 1.105406 5.629796 2.200235 5.596831 8.867247 7.541962 10.212921 5.930519 10.757777 9.817741 10.628367 3.539877 3.989283 1.790798 0.000000 3.388256 6.883968 7.230089 4.866786 7.204086 5.867366 5.798090 6.206897 6.391887 4.583016 5.472943 6.491651 5.761044 6.719897 6.974589 7.151142 6.221257 2.164514 6.317416 1.105374 7.649289 5.333683 7.069921 5.841864 7.437273 7.932589 8.218412 6.942956 7.185212 2.548098 2.555597 5.729587 5.811076 0.000000 2.667996 6.889110 5.879031 4.656248 6.688582 4.718070 4.911569 5.016509 5.519998 3.975281 4.714264 5.140220 5.130098 5.507638 6.194448 6.453923 5.966742 2.177792 6.668087 1.103132 8.113601 4.845247 5.552212 5.539414 6.142439 7.024069 7.485273 6.522793 6.401256 3.114829 2.545642 6.032474 6.350006 1.791868 0.000000 2.657769 6.907728 6.137753 4.657695 6.734162 4.390034 4.918651 5.041873 4.614680 3.969023 3.862783 4.960908 3.995257 5.049493 6.237864 5.401546 5.989854 2.177585 6.667372 1.103289 8.117467 3.895297 5.685438 4.120900 5.819963 7.085222 6.452027 5.230487 5.524129 2.553154 3.114390 6.281814 6.082669 1.793047 1.788151 0.000000 6.869166 3.386823 9.414858 4.856230 5.690150 9.403794 7.173769 8.653727 11.361767 6.207655 9.066967 10.732282 10.115122 11.620761 6.860021 12.549984 4.576551 6.308200 2.165270 7.645087 1.105352 8.129369 11.142646 10.081045 12.642799 7.773158 13.300189 12.331090 13.114207 5.750497 5.772433 2.550592 2.549982 7.606318 8.280049 8.272563 0.000000 6.897079 2.661750 8.857506 4.652186 4.807692 8.969203 6.655980 8.150094 11.026387 5.968447 8.625295 10.355543 9.732032 11.285917 6.077996 12.254751 3.969972 6.684609 2.177168 8.139093 1.103164 7.627421 10.771218 9.700912 12.338753 6.862218 12.885799 12.071299 12.933677 6.081794 6.330715 3.113714 2.547490 8.309126 8.788094 8.615110 1.792276 0.000000 6.883036 2.660796 8.705423 4.650313 4.794898 9.139302 6.668752 8.150529 11.425760 5.972243 9.037111 10.445687 10.241668 11.494464 6.073127 12.739343 3.965657 6.647074 2.176999 8.093817 1.103099 8.153165 10.709045 10.370317 12.489757 6.848536 13.424577 12.665637 13.313092 6.298030 6.030303 2.548035 3.113210 8.252756 8.562183 8.757048 1.792277 1.788338 0.000000 0.5691532 0.1553559 0.1354165 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11257 LenP2D= 35363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.025025828821 -953.543197282705 0.481828546117 -953.704638634742 -0.161441352037 -954.235773709871 -0.531135075130 -954.403326727528 -0.167553017656 -954.419295020546 -0.015968293018 -954.424567267673 -0.005272247127 -954.425380772864 -0.000813505191 -954.425427335425 -0.000046562560 -954.425436688632 -0.000009353208 -954.425438635457 -0.000001946825 -954.425374486638 0.000064148819 -954.425374611422 -0.000000124784 -954.425374742768 -0.000000131346 -954.425374893383 -0.000000150615 -954.425374911197 -0.000000017814 -954.425374912742 -0.000000001545 -954.425374912823 -0.000000000080 -954.425374912820 0.000000000003 -954.425374912840 -0.000000000020 -954.425374913 20 9.507056842330e+02 -5.498872456627e+03 1.957272813541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70325505e-02 2.11505663e+00 -1.90954588e+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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 6 6 6 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 1 1 1 1 0.003465831 0.010157188 0.000119105 -0.008940544 0.000443355 -0.002464272 0.019080491 -0.040515652 0.065734187 -0.002948911 -0.007506157 0.005042828 -0.011738327 0.004920042 -0.004833498 -0.002875168 -0.003166208 0.004886924 -0.002522598 -0.006128673 0.000554223 -0.011231746 0.036487595 -0.054276544 0.004365601 0.004577284 -0.004462622 -0.021240188 -0.011817274 0.000814064 -0.004232622 -0.004475311 -0.004616008 0.001770031 -0.001694278 0.009602653 -0.001452686 -0.003177420 -0.002430191 0.001367365 0.001080127 0.002678766 -0.000483970 -0.002863233 0.001580623 0.009580443 0.004535972 -0.006198852 0.033594087 -0.007608737 0.012389606 0.005533272 -0.003288216 0.002419809 -0.002436206 -0.006558668 0.003822492 0.008094195 0.008374357 -0.004636111 -0.010971780 0.001237113 -0.003166546 -0.002897169 -0.001878017 -0.001591481 -0.001097063 -0.000598165 0.002220573 0.000999435 0.000019773 -0.005945507 0.004356145 0.003364314 0.001925867 -0.000703362 0.005636809 -0.004375888 0.004191893 -0.001465046 0.000095803 -0.001972266 -0.000726623 -0.003933284 0.001394869 0.003655320 0.002190170 -0.002186664 0.002215658 -0.000913518 -0.002452184 0.001593574 -0.003121783 -0.000101987 0.002224753 -0.002782982 -0.000559932 0.003419053 -0.001158322 -0.002001095 0.004741021 -0.003912865 -0.001123449 0.001554674 0.003555745 -0.002510500 -0.001515644 -0.001816727 -0.002438423 0.004273662 -0.003322977 0.002218437 -0.001514761 -0.002477478 0.001106743 0.001986441 0.002804018 0.065734187 0.011102231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.441781254742 -954.441836887791 -0.000055633048 -954.441832585592 0.000004302199 -954.441837375858 -0.000004790266 -954.441911747016 -0.000074371158 -954.441911932532 -0.000000185516 -954.441911933561 -0.000000001030 -954.441912047957 -0.000000114396 -954.441912062392 -0.000000014435 -954.441912063094 -0.000000000701 -954.441912063125 -0.000000000032 -954.441912063163 -0.000000000037 -954.441912063 12 9.498865930773e+02 -5.425129903761e+03 1.920900221772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C 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 H H H H -0.244757 -0.202714 -0.224518 -0.113211 0.006599 0.348055 0.089745 0.030379 0.436614 0.136764 -0.324455 -0.360589 -0.425394 -0.368128 -0.379834 -0.806322 0.000542 -0.223624 -0.224844 -0.674976 -0.676428 0.235482 0.270607 0.233016 0.233320 0.284266 0.239652 0.225379 0.230480 0.222249 0.227473 0.222254 0.220259 0.209406 0.235090 0.234537 0.207218 0.234530 0.235879 0.00000 2.55496802e-01 1.85417200e+00 -2.13943469e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6494 4.7128 -5.4379 7.2252 -104.0085 -125.3893 -125.8961 -8.3170 2.6464 3.4207 14.4228 -6.9580 -7.4648 -8.3170 2.6464 3.4207 61.9263 50.4212 -34.3879 21.0711 69.7071 -51.1524 10.2675 21.7944 -10.0397 -2.6356 -7200.2908 -1429.7482 -1274.4671 -408.4477 166.3356 -412.3199 294.8194 -14.6218 350.4253 -1734.8171 -1488.0402 -450.2586 156.2561 37.0528 -94.8540 0 -954.4419121 9.367E-9 7.04E-5 10.723014,-5.1731221,-5.5498919,-6.1834677,1.96751,2.5432287 C01 [X(C16H18N2O3)] 0.2554968 1.854172 -2.1394347 @ -0.000006569 -0.000000494 0.000182900 -0.000058482 -0.000119328 -0.000024997 -0.000029511 0.000056668 -0.000188722 0.000049255 0.000002920 0.000002174 -0.000129739 -0.000040229 -0.000087596 0.000153434 0.000109966 0.000044662 -0.000039467 0.000036650 0.000123419 -0.000035580 -0.000169458 0.000089223 -0.000034702 -0.000015097 0.000047304 0.000031874 -0.000011329 -0.000356206 -0.000020306 -0.000060592 -0.000015151 -0.000141479 -0.000027997 -0.000000507 0.000024998 0.000024333 0.000040090 0.000001416 -0.000031643 -0.000050098 0.000164018 0.000033712 -0.000066655 0.000051131 0.000000672 -0.000032466 -0.000009441 0.000141635 0.000249707 -0.000067544 0.000075347 -0.000077088 -0.000008437 0.000073390 -0.000076121 0.000104041 -0.000033394 0.000051572 0.000010821 -0.000116697 0.000066047 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AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253447 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15363.inp" -scrdir="/scratch/" chk=000253447-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 000253447 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 16 16 16 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.000339 0.000079 0.161419 0.027729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.181986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.9011408271 246 576 246 76 76 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 39 39 39 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 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709434 0.000000 4.074520 6.242479 0.000000 2.354219 2.355932 4.748019 0.000000 4.168500 2.304931 4.209216 2.437994 0.000000 3.106662 6.581728 2.406980 4.591065 4.991528 0.000000 2.412987 4.113751 2.385249 2.442795 2.462643 2.608322 0.000000 2.985596 5.608863 1.274006 3.852335 3.794933 1.495212 1.500507 0.000000 4.945586 8.927239 5.089218 6.823725 7.616121 2.860891 5.321098 4.354543 0.000000 1.374288 3.579349 3.630281 1.359750 2.796202 3.271087 1.429038 2.617367 5.596450 0.000000 3.055072 6.495191 3.672256 4.499486 5.221175 1.418422 3.069464 2.556874 2.463098 3.335590 0.000000 4.170759 7.922793 2.854686 5.893199 6.260937 1.421402 3.868350 2.506649 2.461456 4.541479 2.443852 0.000000 4.080874 7.754867 4.833229 5.729619 6.600114 2.454794 4.473739 3.841814 1.419387 4.615305 1.409770 2.816887 0.000000 4.959512 8.976960 4.246312 6.869152 7.445680 2.455271 5.050512 3.806562 1.422527 5.540864 2.818852 1.405754 2.438264 0.000000 3.662518 3.528934 2.883497 2.752402 1.359726 3.789630 1.421117 2.510480 6.516693 2.398835 4.232494 4.991004 5.634579 6.221773 0.000000 6.250211 10.282401 6.570980 8.174771 9.067665 4.378399 6.811269 5.871572 1.517590 6.998598 3.856969 3.851060 2.558366 2.555329 8.001203 0.000000 3.581428 1.372387 4.911904 1.363845 1.366228 5.232625 2.742105 4.238269 7.667847 2.322039 5.246098 6.560726 6.558735 7.644008 2.296914 9.065058 0.000000 1.495045 4.904226 5.540829 2.738338 5.041209 4.494828 3.776789 4.479811 5.859407 2.461713 4.208179 5.459386 4.971581 6.053226 4.854660 6.973899 4.100845 0.000000 4.893711 1.492548 7.260718 2.728948 3.677018 7.282038 5.008705 6.490777 9.382606 4.088518 7.037684 8.612608 8.174685 9.554442 4.750385 10.648632 2.453489 4.623153 0.000000 2.413001 6.429120 6.151046 4.231057 6.437144 4.775718 4.817312 5.126333 5.485621 3.707660 4.466795 5.414769 4.857318 5.725249 6.065089 6.386408 5.590313 1.525032 6.095050 0.000000 6.418588 2.411416 8.589504 4.223369 4.705365 8.739996 6.395877 7.893152 10.850335 5.580049 8.481028 10.084887 9.610124 11.041918 5.936637 12.102237 3.702140 6.091454 1.524954 7.527831 0.000000 2.786461 5.624334 4.005937 3.760469 4.544447 2.180882 2.739641 2.787634 3.450480 2.805901 1.095216 3.439365 2.172152 3.914009 3.763399 4.729398 4.457300 3.838546 6.139008 4.399576 7.542735 0.000000 4.680985 8.233055 2.528775 6.291102 6.442693 2.166286 4.138615 2.675920 3.459547 4.951384 3.427985 1.095151 3.911789 2.184170 5.128649 4.737715 6.862205 6.003199 9.003055 5.990343 10.454452 4.333707 0.000000 4.549864 7.961626 5.791594 6.032766 7.036010 3.445094 5.124032 4.725724 2.177151 5.086250 2.172498 3.913421 1.096599 3.433600 6.217491 2.761818 6.876233 5.206189 8.262574 5.075671 9.644273 2.495434 5.008237 0.000000 5.898808 9.989312 4.906750 7.869410 8.406766 3.446426 6.003360 4.675757 2.180281 6.525528 3.915702 2.169800 3.433413 1.096863 7.146925 2.755782 8.644167 6.946850 10.572914 6.482013 12.067530 5.010869 2.516953 4.341691 0.000000 4.566856 4.393106 2.633940 3.846567 2.091520 4.015437 2.172782 2.689543 6.743782 3.401656 4.635495 5.047351 5.993487 6.317612 1.094654 8.225139 3.284954 5.853029 5.716385 6.975330 6.796832 4.318107 5.044045 6.649184 7.166826 0.000000 7.087678 10.902269 6.910154 8.888963 9.548659 4.876677 7.353609 6.330002 2.174675 7.703297 4.430563 4.263513 3.194818 2.970946 8.438032 1.107340 9.672379 7.916312 11.368771 7.423785 12.798757 5.296238 5.065376 3.374538 2.991171 8.537692 0.000000 6.359193 10.281923 7.221579 8.210983 9.268603 4.898650 7.123924 6.378095 2.181281 7.144022 4.083982 4.635653 2.681299 3.466019 8.313656 1.103488 9.144544 6.904561 10.533090 6.290578 11.951637 4.767886 5.607515 2.436455 3.809635 8.635865 1.783034 0.000000 6.616014 10.907541 6.985872 8.707122 9.715872 4.894769 7.366670 6.363733 2.179136 7.497743 4.566956 4.153506 3.372855 2.790412 8.625140 1.105168 9.672888 7.256042 11.220284 6.473322 12.703119 5.495431 4.897528 3.663481 2.646704 8.864578 1.778352 1.788384 0.000000 2.122690 4.608324 6.110389 2.675895 5.037971 4.924690 4.092080 4.960073 6.132451 2.733500 4.356494 6.019957 5.060488 6.534355 5.027889 7.176354 3.976014 1.105084 4.177121 2.201899 5.592584 3.758899 6.678330 5.082124 7.495644 6.067565 8.090181 6.961726 7.574099 0.000000 2.121340 4.579567 5.831668 2.667313 4.966894 5.202223 4.067715 4.916282 6.826314 2.729212 5.112749 6.151036 5.984894 6.878654 4.959933 7.986799 3.935106 1.104786 4.184306 2.201800 5.594589 4.724395 6.546722 6.277977 7.732656 5.980919 8.923413 7.968855 8.224137 1.790428 0.000000 4.571440 2.121446 7.148650 2.659946 3.988503 7.215292 4.993355 6.413697 9.337700 3.945189 7.085866 8.463920 8.220444 9.423036 4.912227 10.613459 2.721732 4.148979 1.105369 5.563504 2.200777 6.294931 8.790938 8.386120 10.394509 5.914292 11.397902 10.540356 11.086998 3.899686 3.491712 0.000000 4.593173 2.122647 7.333841 2.663727 4.004174 6.998861 4.976769 6.413680 8.844436 3.939984 6.552363 8.352848 7.575698 9.167732 4.918650 10.026403 2.728337 4.209481 1.105406 5.629796 2.200235 5.596831 8.867247 7.541963 10.212922 5.930519 10.757777 9.817741 10.628366 3.539877 3.989284 1.790799 0.000000 3.388256 6.883967 7.230089 4.866785 7.204085 5.867365 5.798090 6.206897 6.391887 4.583016 5.472943 6.491651 5.761044 6.719897 6.974589 7.151142 6.221257 2.164513 6.317416 1.105374 7.649289 5.333683 7.069921 5.841864 7.437274 7.932589 8.218412 6.942957 7.185212 2.548097 2.555596 5.729587 5.811076 0.000000 2.667996 6.889110 5.879032 4.656248 6.688583 4.718070 4.911569 5.016509 5.519999 3.975281 4.714264 5.140220 5.130099 5.507638 6.194448 6.453923 5.966742 2.177792 6.668087 1.103133 8.113601 4.845248 5.552212 5.539415 6.142440 7.024069 7.485273 6.522794 6.401256 3.114830 2.545641 6.032474 6.350007 1.791868 0.000000 2.657770 6.907729 6.137754 4.657695 6.734163 4.390034 4.918651 5.041873 4.614681 3.969024 3.862783 4.960909 3.995257 5.049494 6.237864 5.401546 5.989854 2.177586 6.667373 1.103289 8.117468 3.895297 5.685438 4.120899 5.819964 7.085223 6.452027 5.230487 5.524129 2.553154 3.114390 6.281814 6.082670 1.793047 1.788152 0.000000 6.869166 3.386823 9.414859 4.856230 5.690150 9.403795 7.173770 8.653727 11.361767 6.207655 9.066967 10.732282 10.115123 11.620761 6.860021 12.549985 4.576551 6.308200 2.165271 7.645087 1.105352 8.129370 11.142646 10.081045 12.642800 7.773158 13.300190 12.331091 13.114207 5.750497 5.772434 2.550592 2.549983 7.606317 8.280049 8.272563 0.000000 6.897079 2.661750 8.857506 4.652185 4.807692 8.969202 6.655980 8.150093 11.026387 5.968446 8.625295 10.355543 9.732032 11.285917 6.077995 12.254750 3.969971 6.684608 2.177167 8.139092 1.103164 7.627421 10.771218 9.700912 12.338753 6.862218 12.885799 12.071298 12.933676 6.081794 6.330715 3.113714 2.547489 8.309125 8.788094 8.615109 1.792276 0.000000 6.883036 2.660796 8.705424 4.650313 4.794898 9.139302 6.668752 8.150528 11.425761 5.972243 9.037111 10.445687 10.241669 11.494464 6.073126 12.739343 3.965656 6.647075 2.176999 8.093817 1.103099 8.153165 10.709045 10.370318 12.489757 6.848535 13.424577 12.665638 13.313092 6.298031 6.030303 2.548035 3.113210 8.252756 8.562183 8.757049 1.792277 1.788339 0.000000 C16H18N2O3 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 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:20,21,16,18,19,13,14,11,12,15,9,6,7,8,10,17,5,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1/rA:39OOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;;s1s4s7;s6;s6;s9s11;s9s12;s5s7;s9;s2s4s5;s1;s2;s18;s19;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5691532 0.1553559 0.1354165 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= 13203 NPrTT= 67656 LenC2= 11257 LenP2D= 35363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.055572948193 -953.709673214344 0.345899733849 -954.013153197061 -0.303479982717 -953.905349628934 0.107803568127 -954.428747398492 -0.523397769558 -954.431423182014 -0.002675783523 -954.440811877352 -0.009388695338 -954.441548690055 -0.000736812703 -954.441785089650 -0.000236399595 -954.441817078480 -0.000031988830 -954.441819473786 -0.000002395307 -954.441896185308 -0.000076711522 -954.441895863128 0.000000322180 -954.441896528121 -0.000000664994 -954.441896640715 -0.000000112594 -954.441896659185 -0.000000018470 -954.441896660699 -0.000000001513 -954.441896660853 -0.000000000154 -954.441896660851 0.000000000002 -954.441896660894 -0.000000000043 -954.441896661 20 9.498866626449e+02 -5.425130074555e+03 1.920900374422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063878. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.20D+02 1.44D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.00D+02 2.72D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 7.19D-01 5.78D-02. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.80D-04 2.07D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.09D-08 1.74D-05. 14 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.49D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.89D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.852 -10.990 192.463 10.133 17.191 136.556 508.494 -30.397 390.536 39.282 65.977 259.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3369.700S 2018-02-12T15:41:44.000+01:00 -18.81430 -18.80770 -18.75076 -14.01999 -14.00883 -10.03192 -10.02337 -9.99169 -9.96588 -9.96121 -9.95772 -9.93191 -9.92860 -9.91844 -9.91682 -9.91166 -9.91099 -9.90989 -9.90090 -9.90084 -9.89648 -1.00724 -0.99623 -0.94459 -0.90427 -0.83002 -0.78752 -0.74654 -0.71482 -0.71019 -0.69639 -0.68163 -0.64190 -0.61675 -0.60732 -0.57516 -0.56574 -0.55467 -0.55202 -0.51348 -0.50420 -0.50023 -0.47170 -0.44926 -0.44542 -0.43702 -0.42516 -0.41316 -0.40328 -0.39846 -0.38692 -0.38128 -0.37923 -0.36885 -0.36300 -0.36060 -0.35627 -0.35393 -0.35166 -0.34959 -0.34274 -0.32980 -0.31772 -0.31636 -0.31399 -0.30763 -0.30151 -0.29693 -0.28974 -0.27720 -0.25637 -0.23336 -0.22550 -0.22090 -0.21328 -0.20102 -0.10105 -0.07023 -0.05275 -0.04302 -0.00192 0.04177 0.05099 0.06978 0.07495 0.08332 0.09072 0.09297 0.09490 0.10127 0.11669 0.12775 0.13052 0.14022 0.14354 0.14594 0.14807 0.15266 0.15515 0.15991 0.16171 0.16607 0.17005 0.17513 0.17666 0.18148 0.18661 0.18764 0.18928 0.20125 0.20247 0.21744 0.22183 0.23191 0.24067 0.24313 0.24414 0.24666 0.25687 0.25985 0.26236 0.26419 0.26524 0.27117 0.27991 0.28609 0.29644 0.29965 0.31033 0.31563 0.32083 0.32371 0.33083 0.33583 0.34171 0.34283 0.35275 0.36286 0.37108 0.37912 0.38150 0.38376 0.38787 0.39306 0.40376 0.40541 0.41020 0.42106 0.42938 0.43075 0.44178 0.44720 0.45813 0.46456 0.47417 0.47472 0.49940 0.50097 0.51069 0.51824 0.53637 0.54410 0.55841 0.57104 0.58879 0.61001 0.61548 0.62706 0.65826 0.65992 0.66885 0.69512 0.71852 0.73057 0.73563 0.76967 0.78500 0.79640 0.80726 0.81265 0.82322 0.83857 0.84689 0.86398 0.86754 0.88563 0.89304 0.90947 0.91878 0.92970 0.93728 0.94615 0.97392 0.98144 0.99336 1.00500 1.03384 1.04044 1.05574 1.06105 1.06551 1.06900 1.07210 1.08486 1.08759 1.08899 1.09639 1.10595 1.10822 1.15634 1.19036 1.21228 1.22266 1.25407 1.26463 1.27423 1.27648 1.30654 1.37673 1.43679 1.44358 1.47776 1.67163 1.74450 1.79505 22.28508 22.41124 22.44443 22.48910 22.49780 22.53398 22.56700 22.57113 22.59501 22.61506 22.62108 22.64227 22.67916 22.70124 22.71274 22.78034 31.51077 31.53055 41.52486 41.54764 41.54903 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 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C 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 H H H H -0.244670 -0.202702 -0.224542 -0.113040 0.006638 0.348047 0.089414 0.030491 0.436683 0.136565 -0.324501 -0.360536 -0.425500 -0.368125 -0.379734 -0.806349 0.000573 -0.223570 -0.224867 -0.674976 -0.676468 0.235550 0.270559 0.233033 0.233319 0.284216 0.239653 0.225380 0.230488 0.222261 0.227483 0.222251 0.220272 0.209399 0.235094 0.234549 0.207232 0.234541 0.235889 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 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.244670 -0.202702 -0.224542 -0.113040 0.006638 0.348047 0.089414 0.030491 0.436683 0.136565 -0.088950 -0.089977 -0.192468 -0.134807 -0.095517 -0.110828 0.000573 0.226174 0.217656 0.004066 0.001194 0.00000 -4.57980035e-01 2.77400877e+00 4.18463522e-01 3.08852243e+02 -1.09897032e+01 1.92463415e+02 1.01325104e+01 1.71906718e+01 1.36556090e+02 -4.2126 -2.8005 -0.0004 0.0002 0.0006 3.8497 7.0072 21.7919 32.2193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0115 21.7447 32.1825 45.7032 62.9135 64.5403 82.8306 88.0021 98.0236 117.2952 130.3058 144.6938 198.6827 214.9383 219.5938 237.8911 247.5049 258.7952 283.4164 304.4848 340.3372 344.3798 370.3944 405.4918 431.1817 455.4430 472.5968 499.0243 551.4118 599.9448 605.3513 633.9976 668.2080 698.5927 712.2518 716.3440 748.9187 784.6028 789.1889 802.7569 804.5055 838.6675 843.7975 858.6291 888.6440 899.3754 943.7208 968.4987 979.2835 985.9539 991.5030 1013.4678 1018.3505 1029.0634 1046.5321 1108.8783 1114.8230 1123.3938 1131.8220 1133.3669 1134.6635 1189.4281 1224.1344 1225.8876 1245.2554 1248.1273 1253.4626 1275.8824 1301.5503 1307.9845 1333.5243 1338.3745 1371.8887 1385.8099 1396.3156 1398.0875 1402.0213 1408.9045 1412.3760 1460.7032 1461.0833 1468.3161 1470.4033 1471.6281 1472.2232 1482.0836 1487.3703 1492.5943 1502.5024 1523.7353 1544.8432 1580.6447 1619.4789 2976.2070 2996.9675 2997.3349 3004.2631 3009.3600 3056.1743 3064.1780 3069.3632 3086.4066 3094.0362 3094.7870 3109.9936 3110.2581 3122.4646 3125.6124 3150.7410 3158.4786 3158.5771 1.0203 4.3503 4.3059 4.0666 3.9771 2.1682 2.2975 3.4159 3.0862 4.4190 3.0309 3.9905 4.6518 4.4346 3.9924 1.4571 1.4747 3.7161 4.7532 3.1754 4.2036 3.6392 5.1367 2.8774 4.6805 3.9062 4.5397 3.6462 6.7097 5.7604 7.2769 6.9254 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