Gaussian 09 GINC-KIMIK2031 CBGUSER 000239441 EM64L-G09RevD.01 4-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 224.1699999999999 0 1 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4616.inp" -scrdir="/scratch/" chk=000239441.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 000239441 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 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 16 17 17 18 9 13 13 4 5 10 7 11 13 19 20 8 9 21 22 12 15 16 23 24 25 26 14 27 17 28 14 29 30 18 31 32 33 34 18 35 36 1.4619 1.3786 1.2051 1.4396 1.5055 1.3774 1.4205 1.4317 1.5078 1.1151 1.1136 1.533 1.5249 1.1086 1.1104 1.4314 1.432 1.5265 1.1085 1.1079 1.1038 1.1042 1.4234 1.0898 1.3722 1.0938 1.3711 1.0889 1.0894 1.3717 1.0889 1.0968 1.0962 1.0958 1.425 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 7 3 3 3 13 13 19 8 8 8 9 9 21 4 4 12 6 6 6 16 16 23 1 1 1 6 6 25 3 3 14 4 4 17 7 7 14 1 1 2 10 10 12 7 7 18 8 8 8 32 32 33 11 11 18 15 15 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 13 5 10 10 7 11 11 13 19 20 19 20 20 9 21 22 21 22 22 12 15 15 16 23 24 23 24 24 6 25 26 25 26 26 14 27 27 17 28 28 14 29 29 2 5 5 12 30 30 18 31 31 32 33 34 33 34 34 18 35 35 17 36 36 118.254 120.4664 120.2213 119.3076 118.5954 122.8541 118.5497 110.8832 110.3954 111.1102 110.6509 108.383 105.2641 111.183 110.5468 110.271 109.7956 109.6108 105.2673 119.7623 119.4727 120.7648 111.4376 109.8701 110.0546 109.5962 109.6661 106.073 108.8099 108.9473 101.2347 112.8282 113.4841 110.8136 120.7065 120.9406 118.3519 120.8381 118.9474 120.2078 120.3147 118.7095 120.9753 122.3917 108.1089 129.4709 120.3847 118.5816 121.0336 120.531 118.5663 120.9027 111.5799 111.7034 111.2143 107.251 107.378 107.479 120.4544 120.7872 118.7583 120.1459 121.0083 118.8455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 13 13 13 9 9 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 11 11 3 3 7 7 3 3 19 19 20 20 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 4 4 15 15 4 4 12 12 6 6 6 23 23 23 24 24 24 3 3 27 27 4 4 28 28 7 7 29 29 7 7 31 31 11 11 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 9 9 9 13 13 4 4 4 4 5 5 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 18 6 25 26 2 5 7 11 7 11 13 19 20 13 19 20 14 27 14 27 12 15 12 15 17 28 17 28 1 2 1 2 1 2 16 23 24 16 23 24 16 23 24 1 25 26 1 25 26 1 25 26 14 29 14 29 18 31 18 31 32 33 34 32 33 34 32 33 34 12 30 12 30 18 35 18 35 10 30 10 30 17 36 17 36 15 36 15 36 80.8601 -42.5256 -159.3473 4.8126 -176.9553 -177.7413 2.5636 1.4633 -178.2318 -78.9165 44.0787 160.4782 101.8717 -135.1331 -18.7336 -0.9843 178.6521 178.2295 -2.1342 -0.9235 179.2834 178.7849 -1.0083 -179.4107 1.5258 0.8941 -178.1694 107.8 -74.1339 -15.0475 163.0185 -129.9911 48.0749 179.4128 57.7424 -58.7015 -58.3696 179.96 63.5161 57.6203 -64.0502 179.506 168.8239 -70.1418 56.9601 46.1721 167.2064 -65.6918 -68.9999 52.0344 179.1362 -0.0951 -179.8504 179.6954 -0.0599 0.4276 -179.6399 -179.3635 0.5691 -60.1053 59.939 -179.9772 61.7239 -178.2318 -58.148 177.7844 -62.1713 57.9125 -0.0632 179.9567 -179.7088 0.3112 -0.1801 179.9416 178.8716 -1.0067 0.6065 -179.414 -179.6438 0.3357 0.2993 -179.8874 -179.6316 0.1817 -0.4285 179.7542 179.4523 -0.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9462 LenP2D= 30671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.14D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00339 0.00348 0.00423 0.00785 0.00951 0.01477 0.01708 0.01715 0.01805 0.01928 0.01958 0.01978 0.01993 0.02066 0.02099 0.02105 0.02124 0.02164 0.02258 0.02272 0.02339 0.03574 0.03676 0.04361 0.04817 0.04896 0.05099 0.05512 0.05561 0.05630 0.05687 0.06460 0.08161 0.08275 0.10040 0.11715 0.12005 0.12152 0.13386 0.13818 0.15414 0.15981 0.15999 0.16000 0.16000 0.16000 0.16003 0.16017 0.16048 0.16173 0.21705 0.21987 0.22008 0.22087 0.22410 0.22717 0.22889 0.23418 0.24490 0.24907 0.25096 0.26223 0.26454 0.28827 0.29535 0.29889 0.30244 0.31903 0.32213 0.32309 0.32607 0.32753 0.32811 0.32856 0.32930 0.33218 0.33486 0.34077 0.34142 0.34449 0.34566 0.34877 0.34897 0.34940 0.34946 0.34955 0.35451 0.36816 0.37668 0.38796 0.39807 0.40646 0.41203 0.42200 0.43601 0.48196 0.48655 0.49227 0.49839 0.52678 0.92894 RFO step: Lambda=-3.04348483D-08. 1 2 3 0.00262561 0.00000434 0.00000000 0.00000150 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 D86 D87 D88 2.83017 2.64338 2.36348 2.73365 2.88841 2.64605 2.74437 2.71525 2.89050 2.08269 2.08574 2.92429 2.89932 2.09271 2.09027 2.70951 2.71083 2.91791 2.09535 2.09618 2.08868 2.08372 2.70010 2.07092 2.64074 2.06765 2.63503 2.07226 2.06978 2.63755 2.07259 2.08965 2.09021 2.08862 2.70265 2.07078 2.07036 2.03186 2.11807 2.08518 2.07992 2.07476 2.14490 2.06352 1.96218 1.94918 1.89926 1.90143 1.85958 1.88871 1.94724 1.91543 1.91268 1.90808 1.90596 1.87292 2.08779 2.08305 2.11235 1.95841 1.90954 1.91249 1.90986 1.91170 1.85919 1.93718 1.89444 1.80942 1.93942 1.95354 1.92507 2.12038 2.08126 2.08154 2.11237 2.08688 2.08378 2.10197 2.07608 2.10513 2.15602 1.93588 2.19127 2.09619 2.08503 2.10195 2.11162 2.07009 2.10147 1.93537 1.93780 1.94327 1.87914 1.88287 1.88286 2.10455 2.09216 2.08647 2.09117 2.10103 2.09098 1.47835 -0.65789 -2.70463 0.05467 -3.09382 -3.13037 0.01169 0.01430 -3.12682 -1.41848 0.72512 2.80899 1.72004 -2.41954 -0.33567 -0.00603 3.13050 3.13858 -0.00809 -0.01219 3.13020 3.12895 -0.01184 -3.12803 0.03272 0.01403 -3.10841 1.90207 -1.24660 -0.26816 2.86636 -2.30206 0.83246 -3.13730 1.02268 -1.00969 -1.01969 3.14029 1.10792 1.03281 -1.09039 -3.12276 3.07779 -1.09548 1.06538 0.95592 3.06583 -1.05650 -1.08841 1.02150 -3.10083 0.00165 -3.13906 -3.14076 0.00172 0.00228 -3.13865 -3.13849 0.00376 -1.04098 1.04732 -3.13761 1.08204 -3.11285 -1.01458 3.11414 -1.08075 1.01751 -0.00475 3.14117 -3.14127 0.00464 -0.00652 3.13831 3.11595 -0.02241 0.00689 -3.13907 -3.13561 0.00162 0.00550 -3.13898 -3.13677 0.00194 -0.00347 3.14099 3.13490 -0.00382 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 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 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00006 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00005 0.00013 -0.00002 -0.00011 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00009 0.00000 -0.00005 0.00009 0.00008 0.00002 -0.00004 -0.00005 0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00011 0.00001 0.00001 -0.00003 -0.00002 -0.00008 0.00003 0.00004 -0.00007 -0.00002 -0.00006 0.00008 -0.00003 -0.00005 0.00007 0.00008 0.00006 -0.00013 -0.00002 -0.00009 0.00010 -0.00002 -0.00006 0.00007 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00006 -0.00007 -0.00001 0.00008 -0.00007 -0.00009 -0.00014 -0.00005 0.00033 0.00023 0.00006 0.00014 0.00010 0.00018 -0.00061 -0.00057 -0.00053 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0.00006 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00007 -0.00001 0.00007 -0.00007 0.00116 0.00098 0.00109 0.00056 0.00075 0.00016 0.00023 0.00013 0.00019 -0.00136 -0.00139 -0.00119 -0.00133 -0.00136 -0.00115 -0.00009 -0.00004 -0.00013 -0.00008 -0.00006 -0.00005 -0.00012 -0.00011 0.00002 0.00021 0.00008 0.00027 -0.00341 -0.00321 -0.00336 -0.00317 -0.00357 -0.00338 0.00087 0.00083 0.00085 0.00075 0.00071 0.00073 0.00072 0.00069 0.00071 -0.00020 -0.00011 -0.00013 -0.00015 -0.00006 -0.00008 -0.00015 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00005 0.00007 0.00005 0.00008 0.00007 0.00035 0.00034 0.00034 0.00040 0.00038 0.00039 0.00033 0.00032 0.00033 -0.00002 0.00004 -0.00007 -0.00001 0.00000 0.00005 -0.00020 -0.00015 0.00009 0.00003 0.00007 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00009 -0.00004 2.83013 2.64333 2.36354 2.73364 2.88845 2.64609 2.74432 2.71527 2.89047 2.08269 2.08568 2.92424 2.89930 2.09273 2.09029 2.70953 2.71086 2.91789 2.09535 2.09619 2.08869 2.08374 2.70010 2.07093 2.64071 2.06763 2.63501 2.07226 2.06978 2.63751 2.07259 2.08966 2.09022 2.08862 2.70269 2.07078 2.07036 2.03174 2.11831 2.08515 2.07972 2.07474 2.14491 2.06353 1.96209 1.94918 1.89921 1.90146 1.85952 1.88890 1.94722 1.91546 1.91266 1.90798 1.90609 1.87290 2.08784 2.08307 2.11228 1.95841 1.90957 1.91252 1.90987 1.91167 1.85915 1.93723 1.89441 1.80938 1.93956 1.95348 1.92501 2.12042 2.08127 2.08149 2.11235 2.08682 2.08385 2.10195 2.07604 2.10519 2.15603 1.93596 2.19118 2.09617 2.08496 2.10205 2.11161 2.07004 2.10154 1.93541 1.93779 1.94329 1.87911 1.88284 1.88287 2.10457 2.09221 2.08640 2.09116 2.10110 2.09092 1.47952 -0.65691 -2.70354 0.05524 -3.09307 -3.13021 0.01192 0.01443 -3.12663 -1.41984 0.72373 2.80781 1.71872 -2.42090 -0.33682 -0.00612 3.13045 3.13845 -0.00816 -0.01225 3.13016 3.12883 -0.01195 -3.12802 0.03293 0.01411 -3.10814 1.89866 -1.24981 -0.27152 2.86320 -2.30563 0.82908 -3.13643 1.02351 -1.00884 -1.01895 3.14100 1.10865 1.03354 -1.08970 -3.12205 3.07760 -1.09558 1.06525 0.95577 3.06577 -1.05658 -1.08856 1.02145 -3.10090 0.00160 -3.13909 -3.14082 0.00167 0.00235 -3.13859 -3.13841 0.00383 -1.04063 1.04765 -3.13726 1.08244 -3.11246 -1.01419 3.11447 -1.08043 1.01784 -0.00476 3.14121 -3.14134 0.00463 -0.00652 3.13835 3.11575 -0.02256 0.00697 -3.13904 -3.13553 0.00164 0.00551 -3.13902 -3.13675 0.00191 -0.00351 3.14100 3.13481 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.009051 0.002627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 16 17 17 18 9 13 13 4 5 10 7 11 13 19 20 8 9 21 22 12 15 16 23 24 25 26 14 27 17 28 14 29 30 18 31 32 33 34 18 35 36 1.4977 1.3988 1.2507 1.4466 1.5285 1.4002 1.4523 1.4368 1.5296 1.1021 1.1037 1.5475 1.5343 1.1074 1.1061 1.4338 1.4345 1.5441 1.1088 1.1093 1.1053 1.1027 1.4288 1.0959 1.3974 1.0942 1.3944 1.0966 1.0953 1.3957 1.0968 1.1058 1.1061 1.1052 1.4302 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 3 3 7 3 3 3 13 13 19 8 8 8 9 9 21 4 4 12 6 6 6 16 16 23 1 1 1 6 6 25 3 3 14 4 4 17 7 7 14 1 1 2 10 10 12 7 7 18 8 8 8 32 32 33 11 11 18 15 15 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 13 5 10 10 7 11 11 13 19 20 19 20 20 9 21 22 21 22 22 12 15 15 16 23 24 23 24 24 6 25 26 25 26 26 14 27 27 17 28 28 14 29 29 2 5 5 12 30 30 18 31 31 32 33 34 33 34 34 18 35 35 17 36 36 116.4171 121.3567 119.4723 119.1708 118.875 122.8938 118.2311 112.4248 111.68 108.8196 108.9438 106.5463 108.2149 111.5687 109.7463 109.5885 109.3247 109.2033 107.3104 119.6213 119.3498 121.0289 112.2087 109.4083 109.5778 109.4268 109.5322 106.5238 110.9923 108.5434 103.6723 111.1206 111.9296 110.2982 121.4886 119.2473 119.2635 121.0301 119.5692 119.3917 120.4343 118.9508 120.6149 123.5308 110.9177 125.5503 120.103 119.4635 120.4331 120.9871 118.6074 120.4055 110.8886 111.0278 111.3412 107.6665 107.8804 107.8802 120.5819 119.8719 119.546 119.8151 120.3801 119.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 13 13 13 9 9 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 11 11 3 3 7 7 3 3 19 19 20 20 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 4 4 15 15 4 4 12 12 6 6 6 23 23 23 24 24 24 3 3 27 27 4 4 28 28 7 7 29 29 7 7 31 31 11 11 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 9 9 9 13 13 4 4 4 4 5 5 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 6 25 26 2 5 7 11 7 11 13 19 20 13 19 20 14 27 14 27 12 15 12 15 17 28 17 28 1 2 1 2 1 2 16 23 24 16 23 24 16 23 24 1 25 26 1 25 26 1 25 26 14 29 14 29 18 31 18 31 32 33 34 32 33 34 32 33 34 12 30 12 30 18 35 18 35 10 30 10 30 17 36 17 36 15 36 15 84.7034 -37.6944 -154.9636 3.1325 -177.263 -179.3572 0.6698 0.8192 -179.1538 -81.2729 41.5463 160.9435 98.5513 -138.6296 -19.2323 -0.3453 179.3642 179.8272 -0.4632 -0.6986 179.3475 179.2756 -0.6782 -179.2229 1.8746 0.8039 -178.0985 108.9804 -71.4249 -15.3644 164.2303 -131.8984 47.6963 -179.7542 58.5951 -57.8509 -58.4242 179.9251 63.4791 59.1759 -62.4748 -178.9208 176.3445 -62.7662 61.0418 54.7699 175.6593 -60.5328 -62.3615 58.5278 -177.6642 0.0946 -179.8547 -179.9524 0.0983 0.1307 -179.8312 -179.8224 0.2157 -59.6437 60.0069 -179.7716 61.9965 -178.353 -58.1314 178.427 -61.9224 58.2991 -0.272 179.9755 -179.9816 0.266 -0.3735 179.8117 178.5308 -1.2839 0.3946 -179.8554 -179.657 0.093 0.3151 -179.8503 -179.7237 0.1109 -0.1989 179.9656 179.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265608 0.000000 3.307243 3.166613 0.000000 3.595665 4.031972 1.439649 0.000000 2.338021 2.456816 1.505466 2.556726 0.000000 2.429038 3.239261 4.754564 4.595793 4.365344 0.000000 4.947310 5.130220 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7.011762 6.502658 3.956191 3.483214 5.483987 7.624098 2.186436 8.956182 8.004756 3.446434 4.663505 1.096593 6.239383 2.168934 2.717485 9.003348 4.907339 4.108590 5.994637 5.908393 7.333547 6.876186 9.386004 9.735663 8.424275 8.834799 4.342712 5.628758 0.000000 6.660506 5.493609 3.449169 3.953677 4.712889 7.655282 3.451567 9.002584 7.697974 2.186483 5.389638 2.165913 5.507937 1.095279 4.659575 9.339322 6.195939 5.894946 5.500718 4.682462 7.695255 6.821058 9.162466 9.836418 7.815009 8.623425 2.503265 6.029704 2.507646 0.000000 6.977350 7.216368 4.676694 3.479062 6.050095 7.282746 2.183422 8.543922 7.871621 4.898352 3.931862 2.711787 6.676631 4.100758 1.096766 8.415003 3.444972 2.168058 6.223856 6.809539 6.661525 6.773405 9.231557 9.162138 8.567672 8.507080 5.974859 5.025649 2.469777 4.807201 0.000000 5.237309 5.286523 6.869665 6.626323 6.848176 2.826792 7.145736 2.196492 4.250476 7.542205 6.323698 7.810730 5.600633 7.989363 7.362763 1.105794 6.577613 7.105546 7.281247 7.628501 3.157623 2.612285 2.543477 3.106769 4.473418 4.823969 7.969144 6.202634 8.405986 8.701443 7.999271 0.000000 5.210162 5.996674 7.159126 6.661511 7.076871 2.831918 7.248885 2.198483 4.252237 8.082410 5.991791 8.186955 5.949692 8.559930 7.220701 1.106094 5.982019 6.633962 7.249583 7.995797 2.614013 3.170758 3.106884 2.547045 4.825803 4.480723 8.641443 5.794774 8.798241 9.414042 7.920035 1.785664 0.000000 6.002546 6.425834 8.232731 7.977734 7.987139 3.531167 8.628798 2.201800 4.743975 9.041600 7.443425 9.419775 6.653911 9.605778 8.764806 1.105249 7.617716 8.299307 8.264754 8.768116 3.818677 3.817949 2.525122 2.528028 4.959526 4.957488 9.433272 7.143791 10.055732 10.366306 9.454940 1.787413 1.787653 0.000000 4.693090 6.294372 4.692572 3.458602 5.056995 5.074479 3.941174 6.259531 5.422305 5.905151 2.163089 5.374962 5.304690 6.197297 3.432744 6.493618 1.095809 2.189032 4.603932 6.115642 4.096647 5.276648 7.192383 6.388709 6.451857 5.537029 6.837960 2.480280 5.984614 7.275110 4.345093 6.676400 5.799732 7.484718 0.000000 6.578135 7.576397 5.407345 3.961250 6.361698 6.686380 3.457970 7.827278 7.324388 6.194551 3.442593 4.661234 6.793119 5.892525 2.166807 7.680956 2.191654 1.095586 6.185411 7.336444 5.779137 6.539858 8.726748 8.185816 8.248086 7.676904 7.274804 4.338876 4.810130 6.819230 2.504899 7.571199 6.939005 8.669232 2.515105 0.000000 0.5490356 0.2554027 0.2092468 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= 209 210 210 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9361 LenP2D= 30185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.33D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.586841098986 -769.623172180976 -0.036331081990 -769.809652588798 -0.186480407823 -769.187794370823 0.621858217975 -769.884807312394 -0.697012941570 -769.940114511798 -0.055307199405 -769.941636259761 -0.001521747963 -769.941719244729 -0.000082984968 -769.941743349950 -0.000024105221 -769.941747974519 -0.000004624569 -769.941893429312 -0.000145454794 -769.941893802675 -0.000000373362 -769.941893744648 0.000000058027 -769.941893938499 -0.000000193852 -769.941893953680 -0.000000015181 -769.941893954146 -0.000000000466 -769.941893954233 -0.000000000087 -769.941893954243 -0.000000000010 -769.941893954 18 7.668587177527e+02 -4.326445044183e+03 1.522863383483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55195901e-01 -4.71980111e-01 -4.21042443e-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 32 33 34 35 36 8 8 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 -0.003430236 -0.003064344 -0.019168230 0.015885177 0.026333283 0.063336105 0.003858625 -0.001293817 -0.008263613 0.008440779 0.006772411 -0.004259825 -0.006885455 0.013731053 -0.014521547 0.000126463 -0.000648721 0.003805872 -0.013036794 -0.008758923 0.008285046 0.002617404 0.001186261 -0.000160098 0.001518883 -0.001427471 -0.004254734 -0.010167811 0.004304583 0.009833008 0.006597359 0.018594388 -0.001738376 -0.002030136 -0.015666308 -0.003365519 -0.012450832 -0.013731154 -0.054171570 -0.000629288 0.016077837 0.006495079 -0.009298800 0.008545607 0.009782677 0.003344485 -0.003758557 0.003055066 -0.001372702 -0.015974537 -0.003783109 0.008511957 -0.011283734 -0.009746267 0.003934541 0.000047389 0.008182563 0.000153006 -0.005833370 0.004562225 0.002500083 0.000196745 -0.002488374 0.002863186 0.000780360 -0.001444110 -0.000141404 0.000589224 0.000274478 -0.000379255 -0.000016959 -0.001197485 0.002584567 -0.001038302 0.001634088 0.005678228 -0.002479636 0.004149489 0.001866197 0.003868417 -0.001203855 -0.000618518 -0.001333752 -0.000395524 -0.003900240 -0.002548631 0.002225731 -0.003246278 0.001123960 0.002758834 -0.003907569 -0.002510150 0.002282519 -0.002486505 0.002505979 0.004920913 -0.004031340 -0.003863435 -0.003444230 0.005613005 -0.003213727 0.001465623 0.003343940 -0.001490760 -0.003202341 -0.001424722 -0.004721207 -0.000240509 0.063336105 0.010618051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.953539529379 -769.953584291829 -0.000044762450 -769.953584330532 -0.000000038703 -769.953584394653 -0.000000064121 -769.953584485137 -0.000000090484 -769.953584493526 -0.000000008388 -769.953584493954 -0.000000000428 -769.953584493993 -0.000000000039 -769.953584494004 -0.000000000011 -769.953584494 9 7.660059079888e+02 -4.273038912531e+03 1.496699341749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.805812 -18.759557 -10.028913 -9.952299 -9.922523 -9.918538 -9.918057 -9.916985 -9.907358 -9.906934 -9.906924 -9.906553 -9.906005 -9.905635 -9.903267 -9.898295 -9.895942 -9.883818 -1.005333 -0.929066 -0.796641 -0.749992 -0.730637 -0.719229 -0.681362 -0.671390 -0.661078 -0.634416 -0.586350 -0.562576 -0.554195 -0.530475 -0.526010 -0.495982 -0.462430 -0.458935 -0.448446 -0.442980 -0.425022 -0.416218 -0.406304 -0.396930 -0.391050 -0.377765 -0.373868 -0.372771 -0.360868 -0.352811 -0.349654 -0.345514 -0.336559 -0.328524 -0.325469 -0.309268 -0.300446 -0.295511 -0.292683 -0.288566 -0.287542 -0.283309 -0.254834 -0.252745 -0.227184 -0.222022 -0.193513 -0.072725 -0.047579 -0.040105 -0.007775 0.045376 0.048595 0.082752 0.090990 0.104072 0.107874 0.114020 0.116343 0.122524 0.125348 0.130802 0.135190 0.139922 0.144391 0.148401 0.151305 0.155146 0.158714 0.167914 0.173800 0.177828 0.181931 0.192788 0.196957 0.203309 0.210339 0.220086 0.222547 0.228504 0.233562 0.243929 0.249389 0.251789 0.255960 0.265441 0.269696 0.275560 0.287839 0.292721 0.297119 0.307213 0.314516 0.315236 0.329060 0.332549 0.338828 0.343252 0.351495 0.356892 0.362514 0.369339 0.370207 0.379242 0.382540 0.390648 0.398217 0.404380 0.405208 0.407691 0.409687 0.418946 0.423318 0.433127 0.435670 0.440370 0.452982 0.465094 0.477455 0.488364 0.498775 0.507838 0.513783 0.522617 0.544276 0.568179 0.569006 0.577105 0.602358 0.614901 0.622572 0.637172 0.643533 0.661636 0.703654 0.726801 0.752742 0.761306 0.780626 0.792869 0.817891 0.829329 0.850763 0.858680 0.876258 0.894941 0.912318 0.924370 0.947446 0.950740 0.962596 0.977979 0.982959 0.992859 1.009702 1.016787 1.023573 1.037031 1.058734 1.070646 1.081767 1.110427 1.126961 1.136317 1.145404 1.159087 1.170772 1.190473 1.198537 1.231426 1.251493 1.251980 1.283444 1.345442 1.387520 1.426875 1.459110 1.492670 1.685043 1.735859 22.268012 22.446129 22.477071 22.479931 22.568929 22.570672 22.575887 22.614231 22.632221 22.644548 22.662400 22.670929 22.698889 22.725526 22.769578 22.797161 41.511799 41.538902 29.115799 29.116950 15.957101 15.958856 15.954960 15.954642 15.953523 15.953538 15.955476 15.955322 15.955363 15.954746 15.954499 15.954635 15.953930 15.959073 15.957386 15.957738 2.488678 2.818199 1.475617 1.506334 1.455644 1.477460 1.589576 1.639888 1.557698 1.601445 1.576071 1.494451 1.501034 1.444269 1.270084 1.663161 1.211236 1.393939 1.266109 1.179160 1.352416 1.340242 1.356519 1.537889 1.230721 1.365927 1.424336 1.295442 1.402608 1.230446 1.300888 1.004778 1.442914 1.388856 1.397426 1.394269 1.380900 1.502357 1.274330 1.376064 1.411936 1.224170 1.347636 2.154683 2.203518 1.263688 1.264403 1.444079 1.982222 1.673132 1.481009 1.894857 1.727351 1.194376 1.077443 1.199319 1.196801 1.306270 1.062125 1.529672 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85926 0.95267 0.89514 1.03351 1.18526 1.19108 0.23416 0.39323 0.38625 1.13253 0.85915 0.97707 0.85011 1.24770 1.07961 1.04960 0.41093 0.37671 0.24542 1.17439 0.81387 0.75339 0.40023 0.84041 0.89457 0.84339 0.04969 -0.18879 0.04878 1.17435 0.81376 0.75096 0.49678 0.85964 0.90350 0.84176 -0.03346 -0.06792 0.07510 1.17419 0.81412 0.71952 0.75290 0.85211 0.92887 0.92718 0.09350 0.23163 0.20968 1.17428 0.81426 0.72772 0.60509 0.88625 0.87379 0.90737 0.11428 0.09360 0.14766 1.17436 0.81381 0.75567 0.44399 0.85555 0.91027 0.83922 -0.10315 -0.11408 0.02316 1.17430 0.81431 0.72324 0.61501 0.86810 0.88351 0.89953 0.12569 0.10667 0.13883 1.17445 0.81412 0.74895 0.62772 0.70572 0.93128 0.93610 0.07656 0.11644 0.17547 1.17439 0.81404 0.75319 0.55803 0.85227 0.92690 0.83292 0.13413 0.22057 0.14823 1.17436 0.81397 0.75209 0.56385 0.87359 0.91431 0.82986 0.19228 0.07896 0.19125 1.17438 0.81401 0.75252 0.56551 0.86239 0.91687 0.83426 0.19486 0.15643 0.17934 1.17468 0.81390 0.80838 0.25152 0.86515 0.73670 0.81960 0.04582 0.13303 0.07028 1.17440 0.81414 0.75403 0.52456 0.85494 0.91341 0.84096 0.13960 0.03092 0.19738 1.17438 0.81400 0.75269 0.55560 0.86832 0.90183 0.84169 0.21763 0.09527 0.20939 1.17426 0.81437 0.72515 0.68566 0.91967 0.87894 0.90175 0.22624 0.16042 0.20035 1.17441 0.81411 0.75377 0.53491 0.85456 0.91331 0.83741 0.13414 0.05314 0.19742 1.17441 0.81415 0.75408 0.53239 0.84998 0.92501 0.83118 0.08318 0.15697 0.12217 0.50888 0.24263 0.50837 0.24505 0.51148 0.28414 0.51134 0.25679 0.51326 0.28457 0.51391 0.29460 0.50974 0.26094 0.51569 0.26454 0.51601 0.24660 0.51488 0.21986 0.51576 0.24568 0.51602 0.25633 0.51596 0.24696 0.51042 0.27253 0.51061 0.27807 0.51118 0.27154 0.51634 0.25681 0.51614 0.25587 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 O O 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 -0.262979 -0.228821 0.370077 0.185537 -0.703693 -0.344310 0.401212 -0.349177 -0.306837 -0.414671 -0.384514 -0.450573 0.280924 -0.244330 -0.430807 -0.686803 -0.267180 -0.243517 0.248490 0.246578 0.204383 0.231862 0.202171 0.191486 0.229321 0.219763 0.237389 0.265252 0.238557 0.227651 0.237082 0.217050 0.211316 0.217276 0.226842 0.227994 0.00000 2.03703650e-01 -5.09772655e-01 -4.01319785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5178 -1.2957 -1.0201 1.7284 -95.2616 -101.9934 -107.7935 -2.5340 -8.1451 -1.4349 6.4212 -0.3106 -6.1107 -2.5340 -8.1451 -1.4349 -94.2097 -46.5147 35.2366 -70.2650 -28.2041 30.5174 -45.9770 -18.1382 -5.9944 -9.9239 -4695.6887 -1834.0389 -824.2997 84.9927 -199.6828 44.8412 -35.4441 -120.2059 -44.8596 -1134.6609 -948.6149 -448.6121 -23.1002 -68.0645 -12.1732 0 -769.9535845 6.821E-9 1.479E-5 4.7740408,-0.230919,-4.5431218,-1.8839462,-6.0556685,-1.0668044 C01 [X(C16H18O2)] 0.2037037 -0.5097727 -0.4013198 @ 0.000051037 -0.000046257 0.000005500 0.000032933 0.000008703 0.000018503 0.000019990 -0.000038736 -0.000015748 -0.000009717 0.000009475 0.000005674 -0.000002246 0.000033006 -0.000013452 -0.000028711 -0.000011065 0.000005618 -0.000001930 0.000009238 0.000010194 -0.000003057 0.000007029 -0.000014528 -0.000032532 0.000012804 -0.000002073 -0.000014104 0.000002100 0.000018120 -0.000006502 -0.000013253 -0.000003083 0.000009599 0.000011336 0.000001916 -0.000070835 0.000028168 -0.000026364 0.000010808 0.000000085 -0.000007788 0.000008497 -0.000009744 -0.000006226 0.000006574 -0.000006752 0.000010608 -0.000003322 0.000010027 0.000010679 -0.000009560 0.000012027 0.000018243 0.000009454 -0.000008955 -0.000000897 0.000003026 -0.000012873 0.000008068 -0.000001346 0.000007215 -0.000004775 0.000010401 -0.000006323 -0.000003934 0.000005451 -0.000003802 -0.000003814 -0.000001101 -0.000001469 -0.000004587 -0.000006236 0.000001866 -0.000014566 0.000013205 -0.000009106 -0.000005526 0.000005364 -0.000001303 -0.000005693 -0.000000816 -0.000009186 0.000005159 0.000004462 0.000008944 0.000002080 0.000007135 0.000003059 -0.000000831 0.000003092 0.000003670 0.000004215 0.000007449 -0.000003104 -0.000008670 0.000001096 0.000008023 0.000003595 -0.000006930 0.000001456 -0.000003378 -0.000007372 -0.000000887 0.000007814 -0.000003259 0.000004586 0.000009947 224.1699999999999 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239441 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5255.inp" -scrdir="/scratch/" chk=000239441-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 000239441 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 16 16 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 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 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 (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| 0.000142 0.000048 0.076263 0.028805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.540214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.3800425022 216 504 216 65 65 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 36 36 36 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 0 224.1699999999999 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335323 0.000000 3.424524 3.190679 0.000000 3.770700 4.116584 1.446584 0.000000 2.413320 2.475569 1.528483 2.594224 0.000000 2.498651 3.351333 4.960682 4.897656 4.511813 0.000000 5.138700 5.209299 2.496123 1.452258 3.911924 5.898216 0.000000 3.874304 4.518035 6.477145 6.406876 5.995045 1.547466 7.322484 0.000000 1.497660 2.772890 4.699855 4.951171 3.806223 1.534255 6.196620 2.548368 0.000000 4.580160 3.669413 1.400231 2.458944 2.526512 5.948101 2.837343 7.391919 5.742790 0.000000 3.361456 4.493762 2.532738 1.436848 3.023929 4.389828 2.479456 5.862436 4.463128 3.792743 0.000000 5.971147 5.498477 2.859610 2.494643 4.387432 6.760055 1.433810 8.152719 7.021426 2.446313 3.792197 0.000000 1.398817 1.250700 2.541575 3.346904 1.529585 3.227516 4.640566 4.618603 2.462473 3.437610 3.506117 5.175704 0.000000 5.743450 4.848493 2.468246 2.858576 3.857350 6.780132 2.454718 8.181619 6.828367 1.428829 4.294391 1.394396 4.691873 0.000000 5.930144 6.334189 3.805333 2.491798 5.085816 6.366221 1.434507 7.689818 6.866431 4.271793 2.835121 2.496812 5.700634 3.768849 0.000000 5.063823 5.533492 7.156794 6.873572 6.966962 2.566160 7.533484 1.544089 3.927140 7.989057 6.356480 8.345496 5.688372 8.548965 7.696576 0.000000 4.480567 5.742771 3.805021 2.467264 4.421217 5.011966 2.845399 6.328911 5.360743 4.925702 1.397420 4.279187 4.809807 5.125350 2.445090 6.565340 0.000000 5.670560 6.564462 4.311780 2.865742 5.294074 5.990450 2.463230 7.252045 6.520419 5.124979 2.455976 3.774410 5.777175 4.917884 1.395731 7.255825 1.430182 0.000000 2.421555 3.316567 2.189872 2.812211 1.102112 4.740597 4.211891 6.222504 3.916456 3.358225 2.801734 4.917016 2.156112 4.584751 5.199086 7.251268 4.130489 5.174240 0.000000 3.188150 2.704836 2.154742 3.465881 1.103727 5.334551 4.635168 6.743770 4.479763 2.600742 4.067857 4.835100 2.125896 4.019931 5.914643 7.786350 5.458287 6.256533 1.786989 0.000000 2.702137 4.011540 4.896801 4.528724 4.609320 1.107416 5.473728 2.186088 2.169060 6.012822 3.771956 6.510865 3.597021 6.739446 5.732661 2.801041 4.160761 5.171617 4.666432 5.570760 0.000000 2.760159 2.851877 4.477715 4.493390 4.260070 1.106125 5.354335 2.183093 2.166532 5.279308 4.294157 6.048929 2.993969 6.014782 5.928253 2.804033 4.993440 5.780109 4.723661 5.037691 1.782930 0.000000 4.185288 4.370981 6.791203 6.933606 6.211901 2.182763 7.873703 1.108810 2.779302 7.575801 6.555304 8.562216 4.728847 8.427071 8.388049 2.180039 7.171816 8.081083 6.553916 6.813683 3.099124 2.530151 0.000000 4.146379 5.200043 7.079168 6.964235 6.457790 2.185282 7.964885 1.109251 2.776195 8.108310 6.234257 8.903182 5.131278 8.964978 8.262650 2.181730 6.630197 7.670121 6.514373 7.216359 2.542657 3.098428 1.777506 0.000000 2.125440 2.452942 5.053763 5.557535 4.064541 2.190358 6.783548 2.834260 1.105279 5.904482 5.294059 7.431698 2.588102 7.052246 7.594274 4.264513 6.298640 7.394588 4.356189 4.505383 3.096640 2.510544 2.611252 3.169584 0.000000 2.059010 3.763651 5.456246 5.612198 4.451072 2.198504 6.906973 2.831390 1.102658 6.599779 4.898710 7.844709 3.288908 7.713056 7.468644 4.264808 5.676917 6.949580 4.308664 5.115849 2.536625 3.099704 3.162462 2.605311 1.811926 0.000000 4.828895 3.544420 2.158947 3.452132 2.707260 6.326911 3.933139 7.711705 5.944353 1.095885 4.685641 3.431052 3.530488 2.184802 5.367622 8.424077 5.907152 6.197961 3.633432 2.337677 6.555299 5.652374 7.748926 8.432432 5.915882 6.814575 0.000000 2.522184 4.100391 2.775117 2.193927 2.663801 3.896665 3.474516 5.370424 3.688146 4.163939 1.094152 4.681706 2.970102 4.951651 3.928924 6.090395 2.156557 3.443545 2.204326 3.727631 3.338326 4.016138 6.036761 5.615188 4.559685 3.988469 4.877679 0.000000 7.011763 6.502659 3.956191 3.483214 5.483986 7.624098 2.186436 8.956182 8.004756 3.446433 4.663505 1.096593 6.239383 2.168934 2.717486 9.003349 4.907340 4.108590 5.994638 5.908393 7.333547 6.876186 9.386004 9.735663 8.424275 8.834799 4.342712 5.628758 0.000000 6.660507 5.493610 3.449169 3.953677 4.712889 7.655282 3.451568 9.002584 7.697974 2.186483 5.389638 2.165913 5.507937 1.095279 4.659575 9.339322 6.195940 5.894946 5.500719 4.682463 7.695255 6.821058 9.162466 9.836417 7.815009 8.623425 2.503266 6.029704 2.507646 0.000000 6.977350 7.216369 4.676694 3.479062 6.050095 7.282746 2.183422 8.543922 7.871621 4.898352 3.931862 2.711788 6.676631 4.100759 1.096766 8.415003 3.444972 2.168058 6.223856 6.809540 6.661525 6.773405 9.231557 9.162137 8.567671 8.507080 5.974860 5.025650 2.469777 4.807202 0.000000 5.237309 5.286524 6.869666 6.626324 6.848177 2.826792 7.145737 2.196492 4.250477 7.542206 6.323699 7.810731 5.600634 7.989364 7.362763 1.105794 6.577613 7.105546 7.281248 7.628502 3.157624 2.612285 2.543477 3.106769 4.473419 4.823969 7.969144 6.202634 8.405987 8.701443 7.999271 0.000000 5.210162 5.996675 7.159127 6.661512 7.076872 2.831918 7.248885 2.198483 4.252238 8.082411 5.991792 8.186956 5.949693 8.559931 7.220702 1.106094 5.982019 6.633963 7.249584 7.995797 2.614013 3.170758 3.106884 2.547045 4.825803 4.480723 8.641443 5.794774 8.798242 9.414043 7.920036 1.785664 0.000000 6.002545 6.425834 8.232731 7.977734 7.987140 3.531167 8.628798 2.201799 4.743975 9.041600 7.443425 9.419775 6.653911 9.605779 8.764805 1.105248 7.617716 8.299306 8.264753 8.768116 3.818677 3.817949 2.525121 2.528028 4.959526 4.957488 9.433272 7.143791 10.055732 10.366305 9.454940 1.787413 1.787653 0.000000 4.693090 6.294372 4.692572 3.458602 5.056995 5.074479 3.941174 6.259531 5.422305 5.905151 2.163089 5.374963 5.304690 6.197297 3.432744 6.493618 1.095809 2.189033 4.603932 6.115642 4.096646 5.276647 7.192383 6.388708 6.451856 5.537029 6.837960 2.480280 5.984615 7.275111 4.345093 6.676401 5.799732 7.484718 0.000000 6.578136 7.576397 5.407346 3.961250 6.361698 6.686380 3.457970 7.827279 7.324388 6.194551 3.442593 4.661234 6.793120 5.892525 2.166807 7.680956 2.191654 1.095586 6.185411 7.336444 5.779137 6.539858 8.726749 8.185816 8.248086 7.676904 7.274804 4.338876 4.810130 6.819230 2.504899 7.571200 6.939006 8.669232 2.515106 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:16,8,6,18,17,14,15,12,10,11,9,5,7,3,4,13,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1/rA:36OO1C3C3CCC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s6;s1s6;s3;s4;s7;s1s2s5;s10s12;s7;s8;s11;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490355 0.2554027 0.2092468 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= 10440 NPrTT= 53082 LenC2= 9361 LenP2D= 30185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.33D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.607819227850 -769.587848588915 0.019970638935 -769.778701326699 -0.190852737784 -769.343427113445 0.435274213255 -769.920072673214 -0.576645559769 -769.951401250286 -0.031328577072 -769.953419712144 -0.002018461859 -769.953503924468 -0.000084212324 -769.953517881477 -0.000013957008 -769.953522177691 -0.000004296215 -769.953565722003 -0.000043544311 -769.953565957306 -0.000000235303 -769.953565953231 0.000000004075 -769.953566092661 -0.000000139429 -769.953566109582 -0.000000016921 -769.953566110518 -0.000000000936 -769.953566110607 -0.000000000089 -769.953566110639 -0.000000000032 -769.953566111 18 7.660059125705e+02 -4.273038597827e+03 1.496699076644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.85D+02 1.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 8.41D+01 2.73D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 5.99D-01 7.36D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.13D-04 1.11D-03. 66 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 2.75D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 3.43D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.40D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.997 0.296 206.895 34.834 -20.696 141.594 293.279 2.996 425.775 100.318 -75.635 289.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560.400S Sun Feb 4 22:28:18 2018 -18.80581 -18.75956 -10.02891 -9.95230 -9.92253 -9.91854 -9.91806 -9.91699 -9.90736 -9.90694 -9.90693 -9.90656 -9.90601 -9.90564 -9.90327 -9.89829 -9.89594 -9.88382 -1.00533 -0.92906 -0.79664 -0.74999 -0.73064 -0.71923 -0.68137 -0.67140 -0.66108 -0.63442 -0.58635 -0.56258 -0.55420 -0.53048 -0.52601 -0.49598 -0.46243 -0.45894 -0.44844 -0.44298 -0.42502 -0.41622 -0.40630 -0.39693 -0.39105 -0.37777 -0.37387 -0.37277 -0.36087 -0.35281 -0.34966 -0.34552 -0.33656 -0.32853 -0.32547 -0.30927 -0.30044 -0.29551 -0.29269 -0.28857 -0.28755 -0.28331 -0.25484 -0.25274 -0.22718 -0.22202 -0.19352 -0.07273 -0.04758 -0.04011 -0.00778 0.04538 0.04859 0.08276 0.09099 0.10408 0.10787 0.11402 0.11637 0.12252 0.12535 0.13080 0.13519 0.13992 0.14438 0.14840 0.15130 0.15514 0.15873 0.16791 0.17381 0.17783 0.18194 0.19281 0.19696 0.20329 0.21035 0.22008 0.22254 0.22851 0.23356 0.24392 0.24940 0.25178 0.25596 0.26543 0.26967 0.27556 0.28780 0.29270 0.29711 0.30719 0.31452 0.31523 0.32905 0.33252 0.33882 0.34325 0.35150 0.35688 0.36250 0.36934 0.37022 0.37924 0.38255 0.39067 0.39821 0.40438 0.40519 0.40769 0.40968 0.41895 0.42332 0.43313 0.43567 0.44036 0.45299 0.46509 0.47746 0.48836 0.49878 0.50783 0.51372 0.52262 0.54429 0.56819 0.56900 0.57712 0.60235 0.61491 0.62258 0.63718 0.64354 0.66163 0.70364 0.72679 0.75274 0.76134 0.78064 0.79290 0.81788 0.82936 0.85076 0.85868 0.87627 0.89494 0.91231 0.92438 0.94744 0.95074 0.96258 0.97797 0.98291 0.99285 1.00970 1.01679 1.02357 1.03703 1.05874 1.07063 1.08177 1.11042 1.12695 1.13630 1.14540 1.15909 1.17076 1.19040 1.19853 1.23144 1.25147 1.25197 1.28345 1.34542 1.38752 1.42688 1.45912 1.49267 1.68504 1.73589 22.26801 22.44613 22.47707 22.47993 22.56892 22.57067 22.57588 22.61423 22.63222 22.64454 22.66240 22.67093 22.69888 22.72552 22.76958 22.79715 41.51180 41.53890 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 O O 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 -0.263015 -0.228845 0.369994 0.185636 -0.703503 -0.344247 0.401137 -0.349103 -0.306789 -0.414680 -0.384795 -0.450575 0.280918 -0.244290 -0.430729 -0.686808 -0.267117 -0.243500 0.248453 0.246554 0.204367 0.231833 0.202141 0.191457 0.229295 0.219750 0.237385 0.265411 0.238546 0.227631 0.237057 0.217041 0.211309 0.217271 0.226826 0.227985 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 O O C C C C C C C C C C C C C C C C -0.263015 -0.228845 0.369994 0.185636 -0.208496 0.091953 0.401137 0.044495 0.142256 -0.177295 -0.119384 -0.212029 0.280918 -0.016659 -0.193672 -0.041187 -0.040291 -0.015515 0.00000 -2.00658733e-01 5.42287507e-01 -3.57992211e-01 1.81997478e+02 2.95541737e-01 2.06895274e+02 3.48342719e+01 -2.06963649e+01 1.41593739e+02 -9.1147 -2.9238 -2.0144 -0.0007 -0.0006 0.0003 12.9648 21.5529 41.2172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2068 20.6131 40.9672 53.5647 70.9471 80.3333 106.8093 146.5985 177.9944 192.7363 218.2609 226.8116 259.5016 286.3315 323.9362 398.1874 417.0821 426.4652 459.8160 470.8017 478.0103 507.2088 538.9281 557.8828 621.8009 635.7032 687.0988 734.3735 741.9567 746.8377 782.2574 785.2729 798.0646 810.9731 822.6007 861.4101 886.2204 899.2283 916.9741 929.6926 946.4778 950.2553 964.5740 985.5156 993.4837 1020.5818 1031.9116 1041.9838 1075.1672 1076.8628 1100.9263 1118.0634 1150.6419 1162.3743 1174.3970 1182.4124 1219.4182 1226.1849 1240.1947 1252.3442 1272.2319 1278.0897 1285.4683 1290.5010 1295.6446 1343.8525 1368.2396 1380.6900 1391.8279 1405.9261 1419.3317 1443.7542 1452.2044 1455.6816 1467.9774 1469.6928 1475.8865 1476.6175 1487.7257 1519.0840 1588.9240 1599.7840 1634.1560 1642.9487 2968.1935 2976.6162 2992.8712 3013.5666 3020.0969 3028.0789 3052.9633 3074.2092 3076.6767 3092.6711 3101.3776 3119.9985 3123.1028 3132.6023 3134.4158 3152.4573 3158.5023 3166.5138 3.6933 4.5738 1.9876 4.9672 3.1351 5.0429 2.3884 4.2772 4.0519 4.1830 1.6223 2.0300 4.3416 3.1225 3.3761 3.0372 3.4073 3.6015 2.7351 3.5150 4.8100 6.4024 4.5472 4.4774 4.8735 3.5421 4.5698 2.5556 1.0987 1.5109 2.3634 4.7508 1.4671 1.6634 2.3383 2.8010 2.1615 1.7979 1.7544 1.7946 1.5521 2.9575 1.3858 1.3668 1.3455 3.4761 3.7181 2.3884 2.4248 2.5318 2.0904 2.3874 1.4554 1.7383 1.1746 1.1836 1.5426 1.3404 1.8062 1.8334 1.2798 1.5964 1.1671 1.0681 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