Gaussian 09 GINC-KIMIK2025 CBGUSER 000258454 EM64L-G09RevD.01 22-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18865.inp" -scrdir="/scratch/" chk=000258454.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 000258454 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 16 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 9 3 4 6 16 5 9 17 7 18 19 8 20 21 10 11 8 22 23 12 13 24 14 25 26 27 28 15 29 15 30 31 1.2106 1.5509 1.5441 1.5139 1.1227 1.5412 1.5322 1.1149 1.4984 1.1093 1.1108 1.4975 1.108 1.1165 1.4032 1.4037 1.3364 1.0891 1.0895 1.5004 1.3977 1.0899 1.3971 1.0887 1.1014 1.096 1.1001 1.3981 1.0892 1.3985 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 5 5 9 2 2 2 7 7 18 3 3 3 8 8 20 2 2 10 4 4 8 5 5 7 1 1 3 6 6 13 6 6 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 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 12 12 12 13 13 13 14 14 14 15 15 15 4 6 16 6 16 16 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 11 11 8 22 22 7 23 23 3 12 12 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 110.2568 111.3931 107.2065 110.7433 107.6539 109.4479 110.2259 109.4734 108.7875 109.1428 108.8414 110.3602 112.5956 108.9819 110.6093 110.2704 108.6333 105.5134 112.899 109.6034 109.4032 110.2691 108.7461 105.6573 119.4743 121.2467 119.2777 123.3863 114.8808 121.7259 123.5042 114.7805 121.7028 121.9518 122.0391 116.0092 120.2835 120.0815 119.6343 120.3029 119.9723 119.7244 111.1666 112.1896 111.212 107.436 107.1061 107.4842 120.2128 119.7861 120.0011 120.1994 119.8728 119.9277 119.7235 120.1383 120.1382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 4 4 4 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 9 9 9 17 17 17 2 2 5 5 17 17 2 2 18 18 19 19 3 3 20 20 21 21 2 2 11 11 2 2 10 10 4 4 22 22 1 1 1 3 3 3 6 6 24 24 6 6 25 25 10 10 29 29 11 11 30 30 2 2 2 2 2 2 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 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 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 9 17 5 9 17 5 9 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 1 12 1 12 1 12 8 22 8 22 8 22 7 23 7 23 7 23 13 24 13 24 14 25 14 25 5 23 5 23 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 59.6303 179.6936 -59.6367 -176.9995 -56.9361 63.7335 -57.2863 62.7771 -176.5533 -45.2288 -167.9116 76.5231 -168.9764 68.3408 -47.2245 71.4094 -51.2734 -166.8387 114.4596 -65.1297 -122.4478 57.9629 -3.9165 176.4942 -44.3657 -167.7081 76.8762 -164.6283 72.0292 -43.3865 74.8686 -48.4738 -163.8896 -75.8718 104.119 44.8521 -135.1571 164.4198 -15.5894 16.962 -163.9872 138.9185 -42.0307 -105.9039 73.1469 16.0891 -165.1777 139.062 -42.2048 -105.5246 73.2086 -179.7549 -0.0412 -0.1575 179.5563 179.7644 -0.4631 0.1743 179.9468 -1.8471 179.5048 179.1653 0.5172 119.4061 -120.2659 0.1558 -60.5847 59.7434 -179.835 0.0631 -179.9853 -179.6519 0.2996 -0.0968 179.766 -179.8698 -0.007 0.0161 -179.9138 -179.9353 0.1347 0.0007 179.9306 -179.8621 0.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7098 LenP2D= 24236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.60D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00373 0.00533 0.00589 0.00745 0.01277 0.01371 0.01656 0.01831 0.02030 0.02083 0.02098 0.02109 0.02113 0.02116 0.02119 0.02146 0.02758 0.03078 0.03503 0.04073 0.04354 0.04850 0.05155 0.05466 0.05574 0.05735 0.06083 0.07239 0.07369 0.09208 0.09525 0.09674 0.10385 0.14364 0.14823 0.15355 0.15990 0.15999 0.16000 0.16000 0.16001 0.16018 0.16051 0.16181 0.16567 0.17740 0.19787 0.21945 0.22000 0.22005 0.23553 0.24140 0.25117 0.25425 0.27076 0.27619 0.28503 0.29667 0.31246 0.31804 0.31844 0.31922 0.32128 0.32290 0.32541 0.32684 0.32815 0.33402 0.33553 0.33907 0.34250 0.34863 0.34887 0.34913 0.34948 0.34994 0.35072 0.35325 0.41614 0.41953 0.45214 0.45871 0.45922 0.47889 0.55527 0.81325 RFO step: Lambda=-3.91223039D-08. 1 2 0.00084356 0.00000050 0.00000046 0.00000003 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 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 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 D83 D84 D85 2.38515 2.97661 2.93594 2.88997 2.09375 2.93773 2.90982 2.09371 2.86351 2.09495 2.09758 2.86102 2.09558 2.09647 2.67981 2.68578 2.56606 2.07612 2.07629 2.86938 2.67185 2.07230 2.66918 2.07369 2.09179 2.09273 2.08082 2.67099 2.07088 2.67376 2.07148 2.07065 1.92208 1.96289 1.84393 1.95218 1.88751 1.89024 1.92088 1.91625 1.88783 1.91259 1.91721 1.90890 1.97689 1.89198 1.92447 1.91843 1.90988 1.83692 1.97241 1.91035 1.88824 1.91395 1.92610 1.84853 2.10112 2.11868 2.06322 2.14838 2.04365 2.09116 2.15272 2.04028 2.09018 2.09806 2.12821 2.05689 2.11274 2.07957 2.09084 2.11115 2.09258 2.07946 1.91244 1.92460 1.93195 1.86426 1.91485 1.91454 2.09718 2.09070 2.09530 2.09800 2.09166 2.09353 2.08407 2.10017 2.09894 1.04439 -3.13208 -1.05024 -3.04864 -0.94192 1.13992 -0.98997 1.11674 -3.08460 -0.76964 -2.90363 1.37720 -2.96588 1.18332 -0.81903 1.23730 -0.89669 -2.89904 1.91217 -1.20903 -2.19735 0.96463 -0.11895 3.04303 -0.78262 -2.92113 1.35547 -2.89153 1.25315 -0.75344 1.29412 -0.84438 -2.85097 -1.22572 1.90852 0.88600 -2.26295 2.98859 -0.16036 0.25113 -2.88880 2.37032 -0.76961 -1.90375 1.23951 0.26522 -2.87971 2.40172 -0.74322 -1.85160 1.28665 -3.12740 0.00518 -0.00557 3.12701 3.12603 -0.01510 0.00440 -3.13673 0.01548 -3.12268 -3.12782 0.01721 2.10171 -2.13423 -0.01243 -1.03240 1.01485 3.13666 0.00257 -3.14115 -3.12995 0.00952 -0.00024 3.13925 3.14089 -0.00280 0.00171 -3.14014 -3.13775 0.00359 -0.00286 3.13899 3.14084 -0.00050 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00009 0.00002 -0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00006 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-0.00005 0.00001 0.00010 0.00004 0.00014 0.00008 2.38515 2.97664 2.93588 2.89000 2.09374 2.93772 2.90998 2.09366 2.86362 2.09495 2.09759 2.86106 2.09559 2.09647 2.67985 2.68578 2.56608 2.07613 2.07630 2.86949 2.67186 2.07231 2.66923 2.07370 2.09183 2.09270 2.08085 2.67102 2.07089 2.67377 2.07149 2.07067 1.92202 1.96285 1.84392 1.95227 1.88755 1.89023 1.92084 1.91634 1.88780 1.91255 1.91739 1.90874 1.97699 1.89199 1.92455 1.91843 1.90968 1.83694 1.97242 1.91048 1.88817 1.91393 1.92610 1.84848 2.10106 2.11876 2.06319 2.14838 2.04358 2.09123 2.15261 2.04034 2.09023 2.09813 2.12835 2.05668 2.11276 2.07956 2.09083 2.11116 2.09260 2.07943 1.91217 1.92469 1.93200 1.86431 1.91478 1.91469 2.09718 2.09071 2.09529 2.09801 2.09165 2.09353 2.08406 2.10017 2.09895 1.04446 -3.13203 -1.05034 -3.04853 -0.94183 1.13985 -0.98991 1.11679 -3.08471 -0.76947 -2.90352 1.37725 -2.96566 1.18347 -0.81895 1.23745 -0.89660 -2.89902 1.91123 -1.20995 -2.19833 0.96367 -0.11984 3.04217 -0.78300 -2.92157 1.35506 -2.89197 1.25265 -0.75392 1.29380 -0.84478 -2.85134 -1.22624 1.90784 0.88546 -2.26364 2.98815 -0.16095 0.25096 -2.88906 2.37022 -0.76980 -1.90395 1.23922 0.26559 -2.87927 2.40223 -0.74263 -1.85115 1.28718 -3.12732 0.00530 -0.00550 3.12712 3.12598 -0.01523 0.00437 -3.13684 0.01540 -3.12283 -3.12781 0.01714 2.09993 -2.13607 -0.01398 -1.03402 1.01317 3.13527 0.00255 -3.14118 -3.13001 0.00945 -0.00030 3.13915 3.14092 -0.00281 0.00165 -3.14013 -3.13780 0.00359 -0.00276 3.13903 3.14098 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004216 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.128001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 9 3 4 6 16 5 9 17 7 18 19 8 20 21 10 11 8 22 23 12 13 24 14 25 26 27 28 15 29 15 30 31 1.2622 1.5752 1.5536 1.5293 1.108 1.5546 1.5398 1.1079 1.5153 1.1086 1.11 1.514 1.1089 1.1094 1.4181 1.4213 1.3579 1.0986 1.0987 1.5184 1.4139 1.0966 1.4125 1.0973 1.1069 1.1074 1.1011 1.4134 1.0959 1.4149 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 2 5 5 9 2 2 2 7 7 18 3 3 3 8 8 20 2 2 10 4 4 8 5 5 7 1 1 3 6 6 13 6 6 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 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 12 12 12 13 13 13 14 14 14 15 15 15 4 6 16 6 16 16 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 11 11 8 22 22 7 23 23 3 12 12 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 110.127 112.4654 105.6496 111.8518 108.1465 108.3027 110.0584 109.7928 108.1648 109.5835 109.8478 109.3717 113.2677 108.4023 110.2639 109.9182 109.4281 105.248 113.0108 109.4552 108.188 109.6615 110.3573 105.9127 120.3852 121.3914 118.2135 123.0931 117.0922 119.8146 123.3417 116.8993 119.7588 120.2102 121.9373 117.8511 121.051 119.1507 119.7963 120.9598 119.8961 119.1441 109.5749 110.2717 110.6925 106.8143 109.7127 109.6949 120.1598 119.7883 120.0517 120.2064 119.8433 119.9502 119.4086 120.3308 120.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 4 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 9 9 9 17 17 17 2 2 5 5 17 17 2 2 18 18 19 19 3 3 20 20 21 21 2 2 11 11 2 2 10 10 4 4 22 22 1 1 1 3 3 3 6 6 24 24 6 6 25 25 10 10 29 29 11 11 30 2 2 2 2 2 2 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 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 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 9 17 5 9 17 5 9 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 1 12 1 12 1 12 8 22 8 22 8 22 7 23 7 23 7 23 13 24 13 24 14 25 14 25 5 23 5 23 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 59.8393 -179.4549 -60.1741 -174.6741 -53.9683 65.3125 -56.7211 63.9848 -176.7345 -44.0974 -166.3658 78.9077 -169.9322 67.7994 -46.9272 70.892 -51.3764 -166.103 109.559 -69.2725 -125.899 55.2695 -6.8155 174.353 -44.841 -167.3685 77.6628 -165.6726 71.7999 -43.1688 74.1478 -48.3796 -163.3483 -70.2284 109.3502 50.764 -129.6574 171.2335 -9.1879 14.3889 -165.5159 135.8091 -44.0957 -109.0766 71.0186 15.1962 -164.9954 137.6085 -42.5831 -106.0886 73.7197 -179.187 0.2965 -0.3189 179.1646 179.1081 -0.8652 0.252 -179.7213 0.887 -178.9161 -179.2107 0.9862 120.419 -122.2826 -0.712 -59.1519 58.1465 179.7172 0.1475 -179.9744 -179.3326 0.5454 -0.0136 179.8659 179.9599 -0.1606 0.0979 -179.9167 -179.7799 0.2056 -0.1638 179.8507 179.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113789 0.000000 2.403497 1.550884 0.000000 4.519016 1.544058 2.539202 0.000000 2.868425 2.536373 1.541187 2.987805 0.000000 3.648776 1.513932 2.531821 2.516341 3.885617 0.000000 4.825295 2.531212 2.872927 1.498357 2.497566 3.849295 0.000000 4.226280 2.868155 2.532551 2.496960 1.497497 4.328182 1.336400 0.000000 1.210642 2.517425 1.532249 3.887286 2.504360 2.946951 4.325141 3.840147 0.000000 3.851838 2.520196 3.565309 3.610997 4.829603 1.403182 4.917318 5.367635 3.508472 0.000000 4.600398 2.543032 3.154573 3.076512 4.590887 1.403690 4.414155 4.962492 3.646153 2.421928 0.000000 2.375718 3.499584 2.572004 4.804830 3.740102 3.362113 5.421893 5.028138 1.500386 3.881867 3.564521 0.000000 4.913635 3.809764 4.739784 4.772203 6.113718 2.429063 6.167881 6.677886 4.526567 1.397664 2.794516 4.497818 0.000000 5.519178 3.824580 4.439271 4.381844 5.926880 2.429234 5.774806 6.356822 4.633889 2.794892 1.397080 4.227497 2.418619 0.000000 5.655956 4.322634 5.099187 5.088449 6.582330 2.808827 6.532600 7.102505 5.010484 2.423832 2.423509 4.654017 1.398143 1.398543 0.000000 2.884147 1.122720 2.167001 2.167042 2.720543 2.164332 2.857864 3.070079 2.747711 2.584465 3.455417 3.975481 3.980731 4.593110 4.804965 0.000000 3.282364 2.182180 1.114879 2.764496 2.174402 2.801159 3.128561 2.902806 2.186190 4.042716 2.893886 2.615746 5.028889 4.162922 5.081504 3.090455 0.000000 5.165879 2.174612 3.487784 1.109304 3.908806 2.822668 2.151123 3.306485 4.678392 3.600465 3.484053 5.618730 4.693642 4.604611 5.117077 2.425372 3.815512 0.000000 5.142218 2.196680 2.933195 1.110793 3.584563 2.682015 2.131314 3.114150 4.300106 3.944682 2.688779 4.919018 4.886328 3.943758 4.889693 3.093513 2.722130 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3.500258 0.000000 4.629416 2.573526 3.253655 3.109391 4.697683 1.421255 4.479088 5.063984 3.727575 2.436517 0.000000 2.434384 3.613883 2.619380 4.911153 3.759205 3.529268 5.501643 5.076538 1.518408 4.012637 3.785441 0.000000 4.803770 3.864583 4.794118 4.870196 6.167599 2.465448 6.274545 6.765426 4.536883 1.413884 2.819594 4.654440 0.000000 5.534567 3.873399 4.541603 4.443415 6.039546 2.465861 5.861863 6.472364 4.712924 2.818562 1.412468 4.457563 2.442067 0.000000 5.614978 4.384647 5.187072 5.180972 6.675638 2.855473 6.641621 7.215537 5.062539 2.450491 2.451111 4.858191 1.413426 1.414895 0.000000 2.833515 1.107964 2.156443 2.171083 2.712127 2.151876 2.885007 3.078152 2.760358 2.603681 3.459773 4.064979 4.015483 4.616795 4.843409 0.000000 3.316547 2.190152 1.107941 2.781448 2.194046 2.852620 3.146240 2.932225 2.174928 4.075381 3.011240 2.640336 5.091709 4.283769 5.182749 3.068389 0.000000 5.144479 2.174909 3.506948 1.108601 3.922306 2.847418 2.160955 3.319786 4.707747 3.690067 3.491435 5.738967 4.801267 4.649303 5.206905 2.426717 3.831383 0.000000 5.161664 2.200096 2.971511 1.109993 3.639485 2.714183 2.155726 3.172362 4.334411 4.015905 2.715223 5.029050 4.979419 4.001439 4.979135 3.087725 2.762621 1.763047 0.000000 3.347772 3.517677 2.189712 3.935653 1.108935 4.754624 3.325995 2.156772 2.864302 5.716910 5.333944 3.796459 6.951561 6.637586 7.355795 3.769903 2.454045 4.917371 4.370386 0.000000 2.494019 2.931333 2.173512 3.609475 1.109402 4.273121 3.166283 2.165990 2.612837 4.910639 5.271421 4.024230 6.261257 6.546966 6.976623 2.647139 3.080003 4.318136 4.420350 1.770625 0.000000 5.950424 3.551150 3.993353 2.240424 3.522292 4.781902 1.098638 2.129407 5.470376 5.857219 5.252419 6.578084 7.080380 6.586657 7.399832 3.815121 4.142728 2.511320 2.659687 4.215257 4.107260 0.000000 5.062432 3.993374 3.545979 3.521218 2.237078 5.487325 2.128888 1.098726 4.754597 6.503859 6.139817 5.932991 7.851908 7.550927 8.313795 4.072710 3.855654 4.211864 4.108255 2.495630 2.686291 2.449546 0.000000 3.405224 2.749677 3.768831 3.947825 4.784058 2.174523 5.076189 5.384717 3.553018 1.096613 3.430836 4.342476 2.177740 3.915126 3.442112 2.331004 4.495549 3.855648 4.529499 5.703392 4.593647 5.928567 6.395562 0.000000 5.019434 2.787427 3.185281 2.930895 4.503694 2.186056 4.120230 4.717790 3.958216 3.436045 1.097347 3.975952 3.916854 2.170007 3.438973 3.842107 2.620331 3.515478 2.225371 5.014667 5.272468 4.822384 5.731423 4.344403 0.000000 3.147099 3.497530 2.879251 4.725032 4.283429 2.994637 5.570411 5.407518 2.158032 3.504276 2.945423 1.106929 3.926225 3.433433 3.900038 4.115754 2.699398 5.478606 4.669012 4.467556 4.672038 6.604793 6.359981 4.087032 3.218341 0.000000 3.165240 4.151823 2.883047 5.230580 3.793041 4.252857 5.620682 5.076417 2.167291 4.956976 4.301351 1.107423 5.611658 5.038452 5.653063 4.725550 2.583508 6.181057 5.229438 3.532392 4.236165 6.655762 5.819514 5.335798 4.216258 1.777885 0.000000 2.575526 4.456872 3.552433 5.858367 4.556406 4.267863 6.452760 5.960169 2.167860 4.433936 4.608713 1.101124 4.920046 5.076562 5.226383 4.722225 3.716782 6.613998 6.049780 4.556337 4.608715 7.543777 6.775565 4.634816 4.941296 1.805554 1.805760 0.000000 5.285357 4.734344 5.660366 5.782020 6.961404 3.453429 7.148851 7.603200 5.236163 2.177036 3.915434 5.363233 1.095864 3.437558 2.179457 4.687671 6.060301 5.615097 5.986113 7.762551 6.916775 7.945138 8.669698 2.503248 5.012710 4.722560 6.386487 5.441109 0.000000 6.435374 4.748842 5.279329 5.135165 6.761195 3.455192 6.497131 7.136846 5.508733 3.914727 2.176614 5.059950 3.436937 1.096179 2.179949 5.588298 4.824208 5.383203 4.495748 7.259862 7.375030 7.150796 8.182220 5.011289 2.492389 3.983962 5.473515 5.694253 4.346077 0.000000 6.556177 5.480384 6.245841 6.242046 7.749658 3.951213 7.714230 8.305350 6.033362 3.445034 3.444785 5.676816 2.182347 2.182918 1.095742 5.917235 6.195277 6.222759 5.983285 8.398576 8.042539 8.444722 9.403048 4.348785 4.342613 4.685011 6.451989 5.929498 2.515560 2.514342 0.000000 0.9276451 0.4590256 0.3666010 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7084 LenP2D= 24108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.35D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.152266024825 -617.217290522188 -0.065024497363 -617.382955037156 -0.165664514969 -616.808468228438 0.574486808718 -617.386448984660 -0.577980756222 -617.450127075358 -0.063678090698 -617.450543723957 -0.000416648599 -617.450603862245 -0.000060138287 -617.450605832354 -0.000001970109 -617.450590542466 0.000015289888 -617.450590711606 -0.000000169140 -617.450590751658 -0.000000040052 -617.450590859310 -0.000000107652 -617.450590866845 -0.000000007535 -617.450590867390 -0.000000000545 -617.450590867441 -0.000000000051 -617.450590867451 -0.000000000010 -617.450590867 17 6.148979003078e+02 -3.377276998554e+03 1.174163800343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06194281e-01 2.69026031e-01 -9.75838842e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 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 0.017740556 -0.009943927 0.072620274 -0.001129349 0.006424045 0.005876270 0.008547860 -0.001228187 -0.003285183 -0.005058967 0.001721882 -0.000492778 0.003047036 -0.005539750 0.006291577 0.008628439 0.003999634 0.008936213 -0.008784991 0.016865029 -0.005023232 0.015166644 -0.011158098 0.003050877 -0.014877268 0.009565582 -0.066949950 0.000356543 0.000245763 0.004935159 0.002550165 0.001685857 -0.004709976 -0.011725175 -0.014547772 -0.000727592 -0.007400761 -0.001448382 0.008436412 -0.002464900 -0.000834891 -0.010238998 -0.010434593 -0.002292639 -0.000956959 -0.001467038 -0.002478388 -0.008414585 -0.001743096 -0.000648741 0.004896738 -0.000154173 -0.000819792 -0.000383154 -0.001435341 -0.000086504 0.000801705 0.000541264 -0.000092792 -0.000222883 -0.001971662 -0.001651465 -0.003845572 0.005953551 0.004892199 -0.001503575 0.005540654 0.005130031 -0.000465290 0.002645154 0.000559047 0.003448397 0.003022786 0.000343142 -0.004485646 -0.000515476 0.003527714 -0.002547425 0.004543399 0.001297163 -0.006233118 0.001014247 -0.001186226 0.003290143 -0.003117020 -0.000599481 0.003460589 -0.001844724 -0.000574392 -0.004687066 -0.005173765 -0.001125661 -0.000871374 0.072620274 0.011779389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.459495525161 -617.459520862157 -0.000025336996 -617.459520763046 0.000000099111 -617.459520969796 -0.000000206750 -617.459521030791 -0.000000060995 -617.459521034667 -0.000000003876 -617.459521034887 -0.000000000220 -617.459521034915 -0.000000000028 -617.459521035 8 6.141766611414e+02 -3.351983572426e+03 1.161991982690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V -18.752301 -9.985868 -9.915711 -9.915516 -9.913539 -9.909794 -9.908197 -9.907890 -9.907504 -9.904676 -9.901695 -9.900295 -9.898697 -9.897903 -9.895073 -0.947408 -0.785461 -0.759921 -0.701982 -0.693619 -0.676084 -0.663465 -0.650133 -0.570326 -0.568866 -0.547354 -0.522564 -0.478066 -0.465423 -0.461161 -0.428927 -0.415821 -0.408114 -0.402597 -0.398489 -0.382993 -0.378549 -0.372400 -0.368205 -0.356769 -0.350633 -0.335063 -0.334059 -0.324728 -0.317265 -0.306783 -0.304510 -0.287669 -0.285032 -0.272666 -0.228633 -0.220675 -0.212396 -0.195274 -0.063690 -0.042009 -0.038912 -0.012678 0.082701 0.087440 0.091739 0.094578 0.105730 0.117066 0.121042 0.124438 0.128981 0.132973 0.137150 0.146115 0.149962 0.155262 0.166091 0.169312 0.176477 0.180139 0.186660 0.195458 0.201988 0.212155 0.214511 0.227167 0.232188 0.244071 0.245975 0.252461 0.258898 0.274959 0.277031 0.295565 0.302293 0.312514 0.315796 0.324488 0.332187 0.335098 0.342174 0.351010 0.358753 0.370303 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2.637002 2.797074 2.905071 2.838729 3.020584 2.934663 2.895896 2.941795 2.989651 3.004439 3.087469 3.070499 2.956128 2.699086 2.628251 2.676803 2.652821 2.819227 2.629751 2.684567 2.592959 2.651553 2.618269 2.771306 2.702988 2.806532 2.779193 2.878846 2.869491 3.065948 5.160015 57.410196 57.407639 57.405472 57.409752 57.406213 57.413026 57.406215 57.380581 57.399750 57.392007 57.394848 57.396810 57.378035 57.382375 105.842841 6.141766611414D+02 PT1829.400S 2018-02-22T03:33:58.000+01:00 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 O 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 -0.175862 -0.296077 -0.196862 -0.495866 -0.499092 0.535803 -0.204406 -0.204400 0.192868 -0.466461 -0.417959 -0.818956 -0.225470 -0.259313 -0.248767 0.258282 0.241976 0.228743 0.223941 0.212535 0.255788 0.211128 0.210840 0.248410 0.239731 0.272223 0.233488 0.250707 0.230116 0.229783 0.233131 0.00000 -9.90979 -9.90820 -9.90789 -9.90750 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30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85913 0.97675 0.86522 1.02531 1.27746 1.06284 0.37362 0.43046 0.21580 1.17431 0.81400 0.71872 0.66492 0.85675 0.84401 0.92106 0.03251 0.04844 0.20693 1.17433 0.81404 0.72458 0.61037 0.86079 0.85709 0.90444 0.04927 0.05274 0.14868 1.17427 0.81414 0.72391 0.66325 0.88149 0.88309 0.90875 0.09797 0.15284 0.18949 1.17426 0.81418 0.72331 0.66393 0.85994 0.88429 0.93269 0.10321 0.12583 0.20427 1.17441 0.81390 0.75405 0.41685 0.89907 0.76397 0.91513 -0.13649 0.20037 -0.31241 1.17445 0.81418 0.75085 0.51252 0.88741 0.92221 0.77398 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@ 0.000010543 0.000016175 0.000009154 -0.000000720 -0.000011917 -0.000001074 0.000039960 0.000072919 -0.000047492 -0.000043575 -0.000010403 0.000009131 -0.000036863 -0.000003888 -0.000011254 0.000010347 0.000001824 -0.000016577 0.000022319 0.000013715 -0.000018197 0.000021698 0.000007867 -0.000009157 -0.000013784 -0.000015762 0.000068897 -0.000008562 -0.000002161 0.000003653 0.000000163 -0.000008055 0.000014733 0.000019914 -0.000060872 -0.000049940 0.000006121 0.000000496 0.000014757 -0.000015493 -0.000011692 0.000007011 0.000001838 -0.000010576 0.000001106 0.000002705 0.000003490 -0.000002544 -0.000016719 -0.000015442 0.000014718 -0.000001174 -0.000000481 -0.000011296 0.000004279 -0.000004556 -0.000010988 0.000017525 0.000011748 -0.000001212 -0.000000606 0.000010378 -0.000001959 -0.000013044 0.000003415 -0.000012720 -0.000005174 0.000008197 -0.000017503 0.000004917 0.000002459 0.000002253 -0.000005582 -0.000005638 -0.000001977 -0.000003300 0.000014540 0.000026616 -0.000001629 0.000016598 0.000006318 0.000007747 0.000003811 0.000008196 0.000003664 -0.000004176 0.000007798 -0.000005464 -0.000010083 0.000007333 -0.000002052 -0.000011932 0.000012216 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000258454 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19475.inp" -scrdir="/scratch/" chk=000258454-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 000258454 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 16 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 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 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 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 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| 0.000149 0.000050 0.037764 0.009676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.539668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.3553718699 182 424 182 54 54 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 31 31 31 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 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102808 0.000000 2.433088 1.575153 0.000000 4.528221 1.553635 2.564969 0.000000 2.929540 2.564671 1.554582 3.017457 0.000000 3.605303 1.529304 2.580866 2.553677 3.935751 0.000000 4.877074 2.563179 2.902923 1.515302 2.529022 3.905102 0.000000 4.287536 2.902624 2.559092 2.527247 1.513985 4.389344 1.357901 0.000000 1.262165 2.548476 1.539811 3.921355 2.528325 2.979095 4.371824 3.879828 0.000000 3.724751 2.558056 3.594647 3.691127 4.858662 1.418093 5.004501 5.430944 3.500258 0.000000 4.629417 2.573526 3.253656 3.109391 4.697683 1.421255 4.479089 5.063985 3.727576 2.436517 0.000000 2.434384 3.613884 2.619380 4.911153 3.759205 3.529269 5.501643 5.076538 1.518408 4.012637 3.785442 0.000000 4.803770 3.864584 4.794118 4.870196 6.167599 2.465449 6.274546 6.765426 4.536883 1.413884 2.819594 4.654441 0.000000 5.534568 3.873399 4.541602 4.443415 6.039546 2.465861 5.861863 6.472364 4.712924 2.818562 1.412468 4.457563 2.442067 0.000000 5.614978 4.384647 5.187072 5.180971 6.675638 2.855473 6.641621 7.215537 5.062540 2.450491 2.451110 4.858192 1.413427 1.414894 0.000000 2.833514 1.107963 2.156442 2.171083 2.712126 2.151875 2.885007 3.078152 2.760357 2.603681 3.459773 4.064978 4.015483 4.616795 4.843409 0.000000 3.316548 2.190152 1.107942 2.781448 2.194046 2.852620 3.146240 2.932226 2.174928 4.075381 3.011241 2.640337 5.091709 4.283769 5.182749 3.068389 0.000000 5.144479 2.174908 3.506947 1.108600 3.922305 2.847418 2.160954 3.319786 4.707746 3.690067 3.491435 5.738967 4.801267 4.649303 5.206905 2.426717 3.831383 0.000000 5.161665 2.200096 2.971511 1.109992 3.639485 2.714183 2.155726 3.172363 4.334411 4.015904 2.715223 5.029050 4.979419 4.001439 4.979134 3.087725 2.762621 1.763046 0.000000 3.347772 3.517677 2.189712 3.935654 1.108935 4.754624 3.325996 2.156773 2.864302 5.716911 5.333945 3.796459 6.951561 6.637586 7.355795 3.769902 2.454045 4.917371 4.370387 0.000000 2.494020 2.931334 2.173512 3.609475 1.109403 4.273121 3.166283 2.165990 2.612837 4.910640 5.271422 4.024230 6.261257 6.546966 6.976624 2.647139 3.080003 4.318135 4.420350 1.770625 0.000000 5.950424 3.551151 3.993353 2.240424 3.522292 4.781902 1.098638 2.129407 5.470376 5.857220 5.252419 6.578085 7.080381 6.586657 7.399833 3.815122 4.142728 2.511321 2.659687 4.215257 4.107260 0.000000 5.062432 3.993374 3.545979 3.521217 2.237078 5.487325 2.128887 1.098725 4.754596 6.503858 6.139817 5.932991 7.851908 7.550926 8.313794 4.072710 3.855653 4.211863 4.108255 2.495630 2.686290 2.449545 0.000000 3.405224 2.749676 3.768831 3.947825 4.784058 2.174522 5.076189 5.384717 3.553018 1.096613 3.430836 4.342475 2.177740 3.915125 3.442112 2.331004 4.495549 3.855648 4.529499 5.703391 4.593647 5.928568 6.395561 0.000000 5.019435 2.787428 3.185280 2.930895 4.503694 2.186057 4.120230 4.717791 3.958216 3.436045 1.097348 3.975953 3.916854 2.170007 3.438973 3.842108 2.620331 3.515478 2.225371 5.014668 5.272469 4.822384 5.731423 4.344403 0.000000 3.147100 3.497531 2.879251 4.725031 4.283428 2.994637 5.570411 5.407518 2.158033 3.504276 2.945423 1.106930 3.926225 3.433433 3.900038 4.115754 2.699398 5.478605 4.669012 4.467555 4.672038 6.604793 6.359980 4.087031 3.218341 0.000000 3.165240 4.151824 2.883047 5.230580 3.793041 4.252857 5.620682 5.076417 2.167290 4.956976 4.301351 1.107423 5.611658 5.038452 5.653062 4.725549 2.583508 6.181056 5.229438 3.532391 4.236164 6.655761 5.819513 5.335798 4.216258 1.777885 0.000000 2.575527 4.456872 3.552434 5.858368 4.556407 4.267864 6.452760 5.960170 2.167861 4.433937 4.608713 1.101124 4.920047 5.076562 5.226383 4.722225 3.716783 6.613998 6.049781 4.556337 4.608715 7.543778 6.775565 4.634816 4.941296 1.805554 1.805760 0.000000 5.285358 4.734345 5.660367 5.782020 6.961404 3.453429 7.148851 7.603201 5.236164 2.177036 3.915434 5.363233 1.095864 3.437558 2.179458 4.687671 6.060302 5.615098 5.986113 7.762552 6.916776 7.945139 8.669698 2.503249 5.012710 4.722561 6.386488 5.441110 0.000000 6.435375 4.748843 5.279330 5.135165 6.761195 3.455193 6.497131 7.136847 5.508734 3.914728 2.176615 5.059951 3.436938 1.096179 2.179949 5.588299 4.824209 5.383203 4.495748 7.259863 7.375030 7.150796 8.182220 5.011290 2.492389 3.983962 5.473516 5.694253 4.346078 0.000000 6.556178 5.480384 6.245841 6.242047 7.749658 3.951214 7.714231 8.305350 6.033362 3.445034 3.444785 5.676816 2.182347 2.182919 1.095743 5.917235 6.195277 6.222760 5.983285 8.398576 8.042540 8.444723 9.403047 4.348785 4.342613 4.685012 6.451989 5.929498 2.515560 2.514342 0.000000 C14H16O 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 0 184.14919999999995 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,5,4,9,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31O1CCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s1s3;s6;s6;s9;s10;s11;s13s14;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9276450 0.4590256 0.3666010 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= 7503 NPrTT= 38038 LenC2= 7084 LenP2D= 24108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.35D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.173896739364 -617.206922708328 -0.033025968964 -617.367216217411 -0.160293509083 -616.794960457034 0.572255760376 -617.406752254282 -0.611791797247 -617.459410037147 -0.052657782865 -617.459466631781 -0.000056594635 -617.459526613500 -0.000059981719 -617.459535337715 -0.000008724215 -617.459505998156 0.000029339559 -617.459505850907 0.000000147249 -617.459506326313 -0.000000475406 -617.459506397704 -0.000000071391 -617.459506428798 -0.000000031094 -617.459506430369 -0.000000001571 -617.459506430444 -0.000000000075 -617.459506430462 -0.000000000018 -617.459506430460 0.000000000003 -617.459506430 18 6.141768207960e+02 -3.351983936018e+03 1.161992236922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742790. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 2.62D+02 7.74D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 5.34D+01 2.58D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 2.15D-01 4.99D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 4.67D-05 7.31D-04. 55 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 1.13D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.27D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 7.90D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.020 -2.333 125.426 -2.329 -8.776 123.256 297.926 7.893 213.518 -8.456 -41.215 262.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.300S 2018-02-22T03:42:07.000+01:00 -18.75229 -9.98586 -9.91570 -9.91551 -9.91354 -9.90979 -9.90819 -9.90788 -9.90750 -9.90466 -9.90170 -9.90030 -9.89870 -9.89790 -9.89507 -0.94740 -0.78546 -0.75992 -0.70198 -0.69362 -0.67608 -0.66346 -0.65013 -0.57032 -0.56887 -0.54735 -0.52256 -0.47807 -0.46542 -0.46116 -0.42893 -0.41582 -0.40811 -0.40259 -0.39849 -0.38299 -0.37855 -0.37240 -0.36820 -0.35677 -0.35063 -0.33506 -0.33406 -0.32472 -0.31726 -0.30678 -0.30450 -0.28767 -0.28503 -0.27266 -0.22863 -0.22067 -0.21239 -0.19527 -0.06369 -0.04200 -0.03891 -0.01268 0.08271 0.08745 0.09174 0.09458 0.10574 0.11708 0.12104 0.12445 0.12898 0.13298 0.13716 0.14612 0.14996 0.15526 0.16609 0.16932 0.17648 0.18014 0.18666 0.19547 0.20200 0.21217 0.21451 0.22718 0.23221 0.24408 0.24600 0.25247 0.25892 0.27497 0.27705 0.29560 0.30230 0.31254 0.31582 0.32450 0.33224 0.33509 0.34217 0.35101 0.35875 0.37033 0.37457 0.37974 0.38887 0.39532 0.40180 0.41058 0.41807 0.42023 0.43006 0.43176 0.43949 0.44517 0.45783 0.46958 0.47539 0.48809 0.49471 0.51313 0.52574 0.54106 0.55571 0.56693 0.57316 0.59899 0.60505 0.61962 0.62946 0.64858 0.66484 0.66869 0.70828 0.72482 0.77716 0.79825 0.80292 0.82311 0.86092 0.88025 0.89847 0.91103 0.91834 0.92058 0.93917 0.95796 0.97086 0.99366 1.03943 1.04152 1.05988 1.08217 1.09437 1.11400 1.12939 1.14147 1.16444 1.16589 1.19157 1.20079 1.20789 1.26244 1.33225 1.34774 1.35690 1.39537 1.48978 1.52315 1.72560 22.31082 22.42322 22.49185 22.54040 22.55653 22.61012 22.62195 22.62486 22.65999 22.66829 22.67943 22.70261 22.73031 22.77908 41.56066 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 O 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 -0.219201 -0.281688 -0.196258 -0.489199 -0.486023 0.511543 -0.200571 -0.199921 0.206312 -0.449341 -0.413690 -0.792389 -0.222504 -0.249425 -0.244655 0.258515 0.236180 0.229660 0.220874 0.210896 0.257757 0.205452 0.205598 0.244569 0.230386 0.263831 0.229987 0.252767 0.226811 0.224846 0.228884 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 O C C C C C C C C C C C C C C -0.219201 -0.023173 0.039921 -0.038665 -0.017370 0.511543 0.004881 0.005677 0.206312 -0.204773 -0.183304 -0.045805 0.004307 -0.024579 -0.015771 0.00000 -2.16365183e-01 -5.36022319e-01 9.30513287e-01 1.80019651e+02 -2.33345471e+00 1.25425828e+02 -2.32945831e+00 -8.77639835e+00 1.23255891e+02 -6.3227 0.0003 0.0003 0.0007 4.4667 11.0851 36.3654 56.1913 69.2454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7070 56.0148 69.2406 79.6575 111.2316 149.2378 165.6032 205.4951 247.4251 267.6493 294.7574 340.8952 385.8057 403.7632 451.0620 504.0575 523.8345 570.4961 581.7093 602.9670 616.7252 666.8619 706.5367 730.1153 760.1299 774.2856 852.8746 870.1203 891.1926 912.1858 930.0785 946.5608 951.9327 966.3553 974.5205 976.5088 990.3211 995.4621 1018.1336 1025.4336 1033.6092 1064.2221 1079.5034 1094.9049 1155.3605 1167.4639 1171.9803 1188.9230 1197.4787 1200.9003 1216.2494 1265.2493 1284.4577 1299.3883 1309.8273 1324.1191 1335.5328 1353.5532 1365.5200 1377.0976 1384.1129 1441.6372 1442.9582 1450.1824 1453.7545 1459.0074 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