Gaussian 09 GINC-KIMIK2029 CBGUSER 000233177 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58019999999993 0 1 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3427.inp" -scrdir="/scratch/" chk=000233177.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 000233177 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 16 16 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 1 34.9688527 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 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 1.0078250 3 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 5 6 7 8 6 9 16 10 17 18 19 20 21 22 23 24 25 11 26 12 13 27 28 29 30 31 32 15 33 34 1.7669 1.4682 1.3736 1.2038 1.5395 1.5336 1.5116 1.5113 1.5317 1.5026 1.098 1.479 1.1052 1.0978 1.0977 1.0966 1.0973 1.0978 1.096 1.1055 1.1056 1.3434 1.0885 1.4981 1.4967 1.0985 1.0988 1.097 1.1002 1.0957 1.0996 1.5074 1.1122 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 5 5 24 6 6 11 10 10 12 11 11 11 27 27 28 11 11 11 30 30 31 2 2 3 1 1 1 14 14 33 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 8 7 8 8 9 16 9 16 16 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 11 26 26 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 3 15 15 14 33 34 33 34 34 117.6063 119.6126 117.215 118.1657 119.5969 112.8571 121.1821 117.2465 120.1339 117.1968 112.0705 121.5394 117.1393 119.9308 116.5515 112.2601 112.6845 110.8399 111.267 106.6988 107.6388 107.4476 110.9773 112.1745 111.2885 106.6179 107.9081 107.6422 108.8022 101.1917 108.6637 112.7546 113.9489 110.6255 123.4889 115.1722 121.3314 121.5195 122.8865 115.5909 111.0037 111.0502 112.8991 107.3132 107.1904 107.1091 110.4769 112.8513 111.5668 107.3919 106.8537 107.4148 123.5323 107.4866 128.9775 108.8654 109.382 109.5233 110.1001 111.6076 107.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 16 16 4 4 4 6 6 6 16 16 16 4 4 5 5 17 17 6 6 26 26 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 5 24 25 3 15 9 16 9 16 10 17 10 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 17 10 17 2 24 25 2 24 25 2 24 25 11 26 11 26 11 26 12 13 12 13 27 28 29 27 28 29 30 31 32 30 31 32 1 33 34 1 33 34 87.8037 -153.2576 -36.7799 6.1161 -174.519 1.8218 145.4961 -140.8051 2.8692 -141.419 3.0756 2.76 147.2547 41.0066 160.5015 -79.9983 -28.3752 91.1197 -149.3801 -174.8533 -55.3584 64.1419 -155.7656 -36.6207 84.0469 -86.7775 32.3674 153.0351 59.1724 178.3172 -61.0151 137.675 -3.2524 -4.2077 -145.1351 -149.7441 98.8396 -28.3366 -78.7826 169.8011 42.6249 64.887 -46.5293 -173.7055 87.6025 -93.3828 159.0855 -21.8998 -58.4485 120.5662 178.779 -0.5448 -0.1769 -179.5007 115.8794 -124.8236 -4.5078 -64.7502 54.5468 174.8626 79.4379 -160.323 -39.2723 -99.9229 20.3161 141.3668 -157.0332 83.0663 -36.0224 22.2858 -97.6147 143.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7968 LenP2D= 25868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.55D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00081 0.00232 0.00401 0.00510 0.00528 0.00709 0.00989 0.01387 0.01779 0.01826 0.01881 0.02109 0.02302 0.02673 0.02905 0.03445 0.03784 0.04640 0.05266 0.05461 0.05494 0.05582 0.05761 0.05806 0.06381 0.06582 0.07070 0.07201 0.07240 0.07292 0.08750 0.09549 0.10484 0.11829 0.13765 0.14699 0.15102 0.15348 0.15656 0.15880 0.15929 0.15957 0.15994 0.16012 0.16021 0.16045 0.16056 0.16096 0.16175 0.16245 0.16509 0.17572 0.18031 0.21567 0.21785 0.22660 0.23507 0.24382 0.24695 0.25194 0.25421 0.26122 0.28531 0.28632 0.30570 0.31112 0.31367 0.31959 0.32403 0.32498 0.32597 0.33110 0.33178 0.33249 0.33357 0.33739 0.33811 0.33842 0.33913 0.33936 0.33947 0.33961 0.33963 0.34025 0.34070 0.34154 0.34226 0.34745 0.34856 0.36033 0.37227 0.41665 0.51165 0.59564 0.90540 RFO step: Lambda=-1.06392443D-07. 1 2 3 0.00186567 0.00000241 0.00000000 0.00000207 0.00000005 0.00000005 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 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 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 3.52617 2.86253 2.62736 2.35781 2.92787 2.92745 2.89171 2.88864 2.95005 2.84812 2.07379 2.81082 2.07018 2.08673 2.09069 2.09296 2.09108 2.08611 2.09141 2.08343 2.08393 2.58369 2.08006 2.87310 2.87000 2.09520 2.09502 2.08682 2.09435 2.09480 2.08089 2.88250 2.07409 2.08134 2.03885 2.09801 2.03918 2.04276 2.09339 1.97133 2.14661 2.00064 2.11061 2.00081 1.98316 2.15653 1.97703 2.10733 1.97359 2.00870 1.96543 1.91396 1.94383 1.86912 1.88970 1.87829 1.93147 1.96366 1.92570 1.88058 1.88305 1.87652 1.92513 1.79179 1.88287 1.96014 1.96866 1.92572 2.21064 2.02598 2.04655 2.10469 2.17790 2.00057 1.93728 1.93752 1.95537 1.85796 1.88500 1.88692 1.92714 1.92944 1.98527 1.85864 1.87007 1.88793 2.18407 1.88123 2.21696 1.95027 1.87910 1.85526 1.93105 1.92090 1.92554 1.62914 -2.56204 -0.52813 0.02467 3.12279 0.05834 2.59625 -2.44006 0.09786 -2.44387 0.12295 0.05292 2.61974 0.71998 2.79932 -1.40672 -0.50131 1.57803 -2.62802 -3.04177 -0.96242 1.11472 -2.61575 -0.51095 1.58463 -1.39752 0.70728 2.80286 1.12369 -3.05469 -0.95911 2.33693 -0.14419 -0.14274 -2.62386 -2.58448 1.71157 -0.47782 -1.33038 2.96568 0.77629 1.15542 -0.83171 -3.02110 2.70543 -0.44134 -2.32085 0.81557 0.14792 -2.99885 -3.13432 0.01533 0.01250 -3.12103 2.12389 -2.09646 0.01503 -1.02497 1.03786 -3.13384 2.13440 -2.09657 0.03137 -0.99957 1.05265 -3.10260 2.63417 0.54056 -1.59202 -0.55195 -2.64556 1.50505 0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00002 -0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00008 0.00003 0.00005 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00019 -0.00011 0.00010 -0.00002 -0.00009 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00015 0.00003 -0.00008 -0.00009 0.00011 0.00000 -0.00006 0.00004 -0.00005 -0.00016 0.00021 -0.00012 0.00015 -0.00006 -0.00021 0.00004 0.00009 0.00001 0.00007 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00015 0.00001 -0.00003 -0.00001 -0.00010 -0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00008 -0.00008 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00019 -0.00001 0.00010 0.00002 0.00004 0.00003 0.00002 0.00005 -0.00005 -0.00022 -0.00002 0.00012 0.00010 -0.00001 0.00003 -0.00096 -0.00090 -0.00092 -0.00021 0.00028 0.00005 0.00002 -0.00002 -0.00005 0.00033 0.00017 0.00019 0.00004 -0.00033 -0.00032 -0.00032 -0.00034 -0.00033 -0.00033 -0.00025 -0.00024 -0.00023 0.00029 0.00030 0.00029 0.00030 0.00032 0.00030 0.00017 0.00018 0.00017 0.00045 0.00018 0.00049 0.00022 -0.00037 -0.00047 -0.00037 -0.00046 -0.00055 -0.00045 -0.00042 -0.00052 -0.00042 0.00014 0.00081 0.00006 0.00073 0.00031 0.00098 0.00078 0.00064 0.00010 -0.00004 -0.00015 -0.00011 -0.00013 -0.00002 0.00001 -0.00001 0.00154 0.00144 0.00155 0.00141 0.00131 0.00142 0.00136 0.00145 0.00136 0.00186 0.00195 0.00186 0.00020 0.00005 0.00001 0.00003 0.00002 0.00017 -0.00003 0.00001 -0.00021 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00004 0.00000 -0.00014 0.00003 0.00007 -0.00002 -0.00006 0.00004 -0.00008 0.00006 -0.00003 0.00001 -0.00001 -0.00010 0.00003 -0.00024 0.00026 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00015 0.00011 -0.00003 0.00002 0.00001 0.00004 0.00008 -0.00009 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00013 0.00008 0.00010 -0.00003 0.00003 0.00025 -0.00028 -0.00032 0.00006 -0.00012 0.00021 -0.00002 0.00018 0.00125 0.00127 0.00135 -0.00023 -0.00044 0.00013 0.00007 -0.00010 -0.00016 -0.00026 -0.00030 -0.00031 -0.00035 0.00035 0.00036 0.00032 0.00050 0.00051 0.00047 0.00059 0.00059 0.00056 0.00037 0.00036 0.00039 0.00024 0.00022 0.00025 0.00016 0.00015 0.00018 0.00007 -0.00004 0.00013 0.00002 0.00081 0.00075 0.00067 0.00089 0.00083 0.00075 0.00084 0.00078 0.00070 -0.00222 -0.00253 -0.00237 -0.00268 -0.00217 -0.00249 -0.00044 -0.00034 -0.00013 -0.00002 -0.00046 -0.00043 -0.00049 -0.00055 -0.00053 -0.00058 -0.00205 -0.00195 -0.00210 -0.00195 -0.00185 -0.00201 -0.00548 -0.00548 -0.00583 -0.00567 -0.00568 -0.00603 0.00039 -0.00006 0.00011 0.00001 -0.00007 0.00019 -0.00002 0.00003 -0.00025 0.00004 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00024 -0.00001 -0.00008 -0.00023 0.00013 0.00006 -0.00008 -0.00003 -0.00001 -0.00024 0.00027 -0.00015 0.00017 -0.00007 -0.00031 0.00007 -0.00016 0.00027 0.00011 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00012 -0.00007 0.00001 -0.00009 0.00003 0.00017 -0.00015 -0.00002 0.00002 0.00008 -0.00010 0.00007 -0.00005 -0.00005 0.00004 0.00000 -0.00001 -0.00017 -0.00004 -0.00002 0.00010 0.00014 0.00000 0.00004 0.00030 -0.00033 -0.00053 0.00004 0.00000 0.00031 -0.00003 0.00021 0.00028 0.00037 0.00043 -0.00045 -0.00016 0.00018 0.00010 -0.00012 -0.00021 0.00007 -0.00013 -0.00012 -0.00032 0.00002 0.00004 0.00001 0.00016 0.00018 0.00015 0.00034 0.00036 0.00032 0.00066 0.00067 0.00068 0.00054 0.00054 0.00055 0.00033 0.00033 0.00035 0.00052 0.00014 0.00062 0.00024 0.00044 0.00028 0.00030 0.00044 0.00028 0.00030 0.00042 0.00026 0.00028 -0.00208 -0.00172 -0.00230 -0.00195 -0.00186 -0.00151 0.00033 0.00030 -0.00003 -0.00006 -0.00060 -0.00055 -0.00062 -0.00057 -0.00051 -0.00059 -0.00051 -0.00051 -0.00056 -0.00055 -0.00055 -0.00059 -0.00412 -0.00403 -0.00448 -0.00381 -0.00372 -0.00417 3.52656 2.86247 2.62747 2.35782 2.92780 2.92763 2.89169 2.88867 2.94980 2.84816 2.07381 2.81086 2.07013 2.08674 2.09070 2.09297 2.09107 2.08608 2.09143 2.08341 2.08393 2.58371 2.08006 2.87313 2.86992 2.09519 2.09501 2.08681 2.09433 2.09485 2.08087 2.88226 2.07409 2.08126 2.03862 2.09815 2.03924 2.04268 2.09336 1.97133 2.14637 2.00090 2.11045 2.00098 1.98309 2.15622 1.97710 2.10717 1.97386 2.00881 1.96543 1.91396 1.94383 1.86913 1.88972 1.87827 1.93144 1.96367 1.92569 1.88059 1.88305 1.87652 1.92514 1.79191 1.88281 1.96016 1.96857 1.92575 2.21081 2.02583 2.04653 2.10472 2.17798 2.00046 1.93735 1.93748 1.95532 1.85800 1.88501 1.88691 1.92697 1.92940 1.98524 1.85875 1.87021 1.88794 2.18411 1.88152 2.21664 1.94974 1.87914 1.85526 1.93136 1.92087 1.92575 1.62942 -2.56167 -0.52770 0.02422 3.12263 0.05852 2.59635 -2.44018 0.09765 -2.44380 0.12282 0.05281 2.61942 0.72000 2.79936 -1.40672 -0.50116 1.57821 -2.62787 -3.04143 -0.96207 1.11504 -2.61509 -0.51028 1.58531 -1.39699 0.70781 2.80341 1.12402 -3.05436 -0.95876 2.33745 -0.14405 -0.14212 -2.62362 -2.58404 1.71185 -0.47751 -1.32994 2.96596 0.77659 1.15584 -0.83145 -3.02082 2.70335 -0.44306 -2.32315 0.81362 0.14606 -3.00035 -3.13398 0.01563 0.01248 -3.12110 2.12329 -2.09700 0.01441 -1.02554 1.03735 -3.13443 2.13389 -2.09709 0.03081 -1.00011 1.05210 -3.10319 2.63005 0.53653 -1.59650 -0.55576 -2.64928 1.50088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.009244 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783467e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 5 6 7 8 6 9 16 10 17 18 19 20 21 22 23 24 25 11 26 12 13 27 28 29 30 31 32 15 33 34 1.866 1.5148 1.3903 1.2477 1.5494 1.5491 1.5302 1.5286 1.5611 1.5072 1.0974 1.4874 1.0955 1.1043 1.1063 1.1075 1.1066 1.1039 1.1067 1.1025 1.1028 1.3672 1.1007 1.5204 1.5187 1.1087 1.1086 1.1043 1.1083 1.1085 1.1012 1.5254 1.0976 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 5 5 24 6 6 11 10 10 12 11 11 11 27 27 28 11 11 11 30 30 31 2 2 3 1 1 1 14 14 33 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 8 7 8 8 9 16 9 16 16 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 11 26 26 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 3 15 15 14 33 34 33 34 34 116.8175 120.2073 116.8365 117.0418 119.9421 112.949 122.9917 114.6279 120.9288 114.6383 113.6268 123.5601 113.2753 120.7412 113.0787 115.0902 112.611 109.6617 111.3732 107.0925 108.272 107.6182 110.6648 112.5094 110.3343 107.7493 107.8908 107.5165 110.3018 102.6618 107.8807 112.308 112.7958 110.3354 126.6605 116.0803 117.2586 120.59 124.7846 114.624 110.9982 111.012 112.0344 106.4534 108.0028 108.1125 110.4171 110.549 113.7473 106.4923 107.1471 108.1707 125.1381 107.7865 127.0227 111.7425 107.6646 106.2983 110.6409 110.0594 110.3255 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 9 9 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 16 16 4 4 4 6 6 6 16 16 16 4 4 5 5 17 17 6 6 26 26 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 9 9 9 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 5 24 25 3 15 9 16 9 16 10 17 10 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 17 10 17 2 24 25 2 24 25 2 24 25 11 26 11 26 11 26 12 13 12 13 27 28 29 27 28 29 30 31 32 30 31 32 1 33 34 1 33 93.3429 -146.7942 -30.2599 1.4132 178.9226 3.3425 148.7544 -139.8051 5.6068 -140.0234 7.0445 3.0321 150.1 41.2517 160.3894 -80.5993 -28.7232 90.4145 -150.5742 -174.2804 -55.1427 63.8686 -149.8715 -29.2753 90.7929 -80.0722 40.524 160.5921 64.3827 -175.0211 -54.953 133.8965 -8.2612 -8.1782 -150.3359 -148.0801 98.0659 -27.3769 -76.225 169.9209 44.4782 66.2006 -47.6535 -173.0962 155.0099 -25.2866 -132.9748 46.7286 8.4754 -171.8212 -179.5832 0.8783 0.7165 -178.8221 121.6902 -120.1182 0.8611 -58.7267 59.465 -179.5558 122.292 -120.1248 1.7974 -57.2711 60.3121 -177.7657 150.9269 30.9718 -91.2161 -31.6242 -151.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58019999999993 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841016 0.000000 2.969544 2.272167 0.000000 6.882839 3.810216 4.139559 0.000000 5.787217 2.415698 3.360262 1.539477 0.000000 5.720459 3.241016 3.176468 1.533649 1.531746 0.000000 7.273421 4.393058 4.334902 1.511623 2.637196 2.612598 0.000000 8.205586 5.017911 5.581672 1.511257 2.604206 2.631618 2.518654 0.000000 5.072052 1.468219 2.737923 2.650134 1.502607 2.629639 3.064823 3.897233 0.000000 6.160531 4.148953 4.103663 2.629155 2.606597 1.478988 3.887973 3.054786 3.865152 0.000000 6.926785 5.381991 4.935484 3.460746 3.834516 2.486944 4.492632 3.651584 5.070099 1.343434 0.000000 7.703400 6.479806 6.127715 4.819928 5.066225 3.867991 5.941492 4.741312 6.340258 2.480592 1.498076 0.000000 7.418760 6.044304 5.170549 3.671928 4.452629 2.972312 4.229918 3.962810 5.540701 2.495723 1.496737 2.534064 0.000000 2.667710 1.373641 1.203752 4.336486 3.174188 3.392962 4.798513 5.672214 2.431400 4.188198 5.227765 6.298772 5.763270 0.000000 1.766881 2.324578 2.450343 5.650763 4.359203 4.575824 6.262792 6.868319 3.710661 5.027939 6.028332 6.842925 6.747350 1.507437 0.000000 6.185256 2.733320 4.135173 2.263459 1.097974 2.255912 3.545890 2.758527 2.168689 2.789479 4.084168 5.079571 4.979398 3.681262 4.586600 0.000000 5.106378 3.240334 2.421823 2.262705 2.254128 1.105181 2.774048 3.552429 2.798180 2.155738 2.840083 4.254815 2.960853 2.988394 4.249190 3.147087 0.000000 6.524247 4.000459 3.567612 2.184037 2.835131 2.741144 1.097767 3.483569 2.811729 4.149632 4.777237 6.271047 4.446038 4.193275 5.696489 3.890183 2.486523 0.000000 7.994731 5.380607 5.037350 2.161123 3.538768 3.135395 1.097662 2.750163 4.117411 4.181056 4.464369 5.875653 3.883208 5.642939 7.099454 4.397354 3.217870 1.761372 0.000000 7.897634 4.733096 5.019931 2.165643 3.080561 3.490642 1.096591 2.823870 3.285983 4.759896 5.454796 6.861133 5.263975 5.354066 6.807448 3.838664 3.754588 1.771199 1.768950 0.000000 8.830847 5.893990 6.132557 2.162258 3.504955 3.123841 2.780947 1.097317 4.774059 3.366221 3.554771 4.589089 3.542136 6.388774 7.617922 3.773470 3.888654 3.771838 2.559213 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2.251600 3.564992 2.723925 2.191247 2.797707 4.000094 4.998453 4.868076 3.841479 4.841601 0.000000 4.915767 3.272147 2.578725 2.222864 2.231118 1.095494 2.705195 3.551518 2.784674 2.189627 2.774562 4.282549 2.769079 3.103581 4.423930 3.122590 0.000000 6.635777 4.108579 3.598087 2.204611 2.873345 2.747138 1.104251 3.518893 2.908591 4.161570 5.039821 6.483975 5.073687 4.254287 5.777802 3.925075 2.399507 0.000000 7.963391 5.483797 5.124376 2.169067 3.563651 3.131343 1.106345 2.762785 4.198268 4.189507 5.144176 6.382426 5.483032 5.738719 7.231149 4.392759 3.159199 1.778064 0.000000 8.035611 4.853851 5.074237 2.191706 3.125376 3.522274 1.107547 2.857731 3.370234 4.819894 5.976431 7.270849 6.383578 5.434603 6.925350 3.884384 3.694832 1.792465 1.786731 0.000000 8.547916 5.962912 6.281616 2.180580 3.509430 3.105363 2.850448 1.106552 4.820633 3.354589 4.499124 5.270545 5.508894 6.511448 7.807753 3.709708 3.861827 3.831249 2.613391 3.289856 0.000000 7.938592 5.119842 6.029355 2.201658 2.741853 2.860653 3.518601 1.103920 4.174566 2.895485 4.195423 4.856970 5.423805 5.911739 7.025033 2.422213 3.908482 4.381666 3.806580 3.843898 1.785463 0.000000 8.774630 5.517317 6.355679 2.176515 3.139079 3.566993 2.771710 1.106725 4.206927 4.195154 5.527430 6.411655 6.512287 6.379030 7.680257 3.178417 4.383140 3.819219 3.044718 2.630309 1.789338 1.782951 0.000000 6.000589 2.059665 3.749465 3.281794 2.179108 3.600733 3.659756 4.275882 1.102501 4.765369 5.806049 7.067961 6.147309 3.257650 4.366105 2.503012 3.844342 3.567657 4.760376 3.557321 5.270474 4.482041 4.288255 0.000000 5.309639 2.129894 2.429468 2.844941 2.185300 2.893790 2.760969 4.266806 1.102767 4.294298 5.148503 6.596724 5.141760 2.558313 4.019391 3.116224 2.640914 2.192376 3.781996 3.023617 5.005685 4.741335 4.527075 1.810144 0.000000 6.484777 4.744619 5.235312 2.886506 2.937384 2.205352 4.302568 2.801150 4.356262 1.100721 2.111743 2.665661 3.528363 5.132917 6.008363 2.723207 3.136394 4.771704 4.539625 5.057342 3.033688 2.225909 3.826714 5.046751 4.911685 0.000000 6.685429 6.955870 6.508955 5.756075 5.887032 4.586527 6.771644 5.896229 7.010002 3.250662 2.179210 1.108734 2.828214 6.683164 7.168175 5.925041 4.807625 6.923422 6.668455 7.775634 5.640824 5.530898 6.993121 7.938079 7.298879 3.456240 0.000000 5.648345 6.165749 6.058989 5.913957 5.575979 4.582918 7.110815 6.192038 6.544681 3.241904 2.179307 1.108634 2.833964 5.931686 6.110708 5.430933 4.865167 7.184116 7.279661 8.048078 6.249244 5.647433 7.246501 7.406708 7.013190 3.435031 1.776135 0.000000 6.854993 6.352556 6.526109 5.109977 5.082080 4.121241 6.402353 4.985565 6.349163 2.634963 2.188790 1.104299 3.517433 6.429068 6.927658 4.821922 4.716879 6.741187 6.464119 7.264198 4.924856 4.345116 6.016089 7.117187 6.873518 2.315100 1.790415 1.791579 0.000000 3.616521 4.960967 4.013346 5.442854 5.009203 3.902777 6.236675 6.324536 5.501349 3.285890 2.170074 2.807581 1.108282 4.205654 4.429055 5.326377 3.569577 5.912635 6.487984 7.245188 6.463750 6.167057 7.351207 6.528710 5.639810 4.165309 3.158830 2.630660 3.825628 0.000000 5.080573 5.882200 4.632725 5.233109 5.317624 3.873544 5.804491 6.002490 6.008967 3.276088 2.171925 2.832829 1.108519 5.183223 5.782050 5.798529 3.453865 5.549097 5.753439 6.897468 5.847708 6.033242 7.066119 7.086680 5.949740 4.167984 2.651980 3.206506 3.840621 1.776131 0.000000 3.908811 4.206059 2.859744 4.166381 3.970619 2.734577 4.673305 5.275194 4.381444 2.744788 2.205914 3.528123 1.101158 3.452624 4.245209 4.605256 2.048733 4.238468 4.907254 5.706389 5.400782 5.405061 6.239299 5.476736 4.269100 3.833368 3.855613 3.841720 4.376777 1.777764 1.789604 0.000000 2.435033 2.436643 3.307779 5.934161 4.521328 4.904429 6.710685 7.034254 3.932006 5.194141 5.266030 6.168034 5.039364 2.170639 1.097561 4.564316 4.779226 6.259087 7.586345 7.213026 7.813409 6.806467 7.613712 4.388369 4.440167 5.776219 7.077393 5.829868 6.614308 4.599223 6.087212 4.671470 0.000000 2.418354 2.880972 2.995524 6.559977 5.271016 5.661137 6.958636 7.869629 4.259819 6.280016 6.359537 7.457740 5.811356 2.166164 1.101399 5.603707 5.243053 6.269437 7.850247 7.389815 8.627377 7.867277 8.363362 4.668071 4.379796 7.018303 8.251102 7.204319 8.022596 5.442276 6.745671 5.167894 1.804860 0.000000 0.5917268 0.3408030 0.2445991 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8040 LenP2D= 25923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.86D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1077.84956248780 -1077.00166174785 0.847900739942 -1078.10704173112 -1.105379983262 -1078.15017063925 -0.043128908134 -1078.21332995608 -0.063159316832 -1078.22043436141 -0.007104405330 -1078.22081397075 -0.000379609337 -1078.22086427791 -0.000050307161 -1078.22086748470 -0.000003206793 -1078.22110676830 -0.000239283601 -1078.22110709957 -0.000000331270 -1078.22110703968 0.000000059894 -1078.22110713816 -0.000000098475 -1078.22110714809 -0.000000009932 -1078.22110714874 -0.000000000657 -1078.22110714879 -0.000000000048 -1078.22110714882 -0.000000000028 -1078.22110715 17 1.074678666978e+03 -4.786478159618e+03 1.507293135475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49281287e-01 -6.18399457e-01 8.98748735e-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 17 8 8 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 1 -0.021054519 0.026017519 -0.026462469 -0.012385409 0.003862954 0.018124786 0.022799401 0.001838728 -0.063846843 0.000259647 -0.005375833 0.000611074 -0.004699072 -0.005380411 -0.001539769 -0.003581400 0.007450624 -0.008227979 -0.003840026 -0.001784070 -0.005299148 0.003841833 0.003977417 0.004843093 -0.000150393 -0.010763630 0.002025585 -0.010690584 -0.006942025 0.008015792 0.010583595 0.010268199 0.003206978 0.001262859 0.006305433 0.004957031 -0.000273764 -0.007605484 -0.008634616 -0.018035065 -0.003868370 0.051613276 0.006314375 -0.005516216 0.030265839 0.003741427 0.000945000 -0.000324244 0.000609291 -0.007769176 0.002628519 -0.002656188 0.001373786 -0.002948256 0.005320817 0.000193992 -0.002472830 -0.000941648 -0.006988600 0.001935880 0.005204310 -0.000452827 -0.003931625 -0.000060138 0.002911878 0.003003724 -0.001152009 -0.006752148 0.001539815 0.004310532 -0.002735505 -0.003040450 0.001461906 -0.000336621 0.002236007 0.001877330 0.005944403 0.007122492 0.006710759 -0.000883226 -0.000488459 0.001825144 0.004669618 -0.004028758 -0.003076337 0.000195938 0.004345580 -0.002236647 0.002022397 -0.005011974 0.005108585 0.003016470 0.000381719 -0.001328071 -0.003433264 -0.001260922 -0.001773711 -0.004142292 -0.003938203 0.006703169 -0.000264658 -0.005400645 0.063846843 0.011175712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.23830170064 -1078.23831297554 -0.000011274900 -1078.23831301623 -0.000000040688 -1078.23831302464 -0.000000008419 -1078.23831303413 -0.000000009487 -1078.23831303554 -0.000000001408 -1078.23831303563 -0.000000000088 -1078.23831303564 -0.000000000015 -1078.23831304 8 1.073806927329e+03 -4.783428633699e+03 1.506359807844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 -100.697792 -18.815194 -18.772735 -10.043845 -9.973562 -9.962552 -9.924322 -9.910978 -9.903272 -9.899414 -9.890033 -9.889206 -9.885500 -9.880741 -9.874727 -9.176284 -7.002797 -6.988054 -6.987795 -1.016725 -0.941437 -0.799333 -0.782693 -0.720675 -0.696727 -0.661469 -0.640234 -0.623476 -0.612031 -0.605275 -0.531828 -0.504654 -0.488181 -0.469657 -0.458242 -0.442273 -0.426654 -0.421177 -0.412530 -0.393074 -0.385229 -0.375659 -0.373526 -0.371302 -0.363349 -0.355405 -0.348648 -0.339064 -0.333596 -0.327871 -0.319647 -0.311361 -0.309099 -0.303466 -0.279863 -0.271824 -0.269554 -0.261106 -0.258483 -0.240244 -0.235967 -0.182307 -0.070028 -0.023531 -0.005048 0.042518 0.077155 0.083072 0.088559 0.099244 0.100689 0.104944 0.115568 0.118989 0.126239 0.131174 0.135024 0.141769 0.142497 0.150757 0.155865 0.161146 0.166709 0.179286 0.181591 0.187447 0.193991 0.196930 0.208088 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29.116864 15.957701 15.956262 15.958513 15.959297 15.956598 15.956012 15.957648 15.956516 15.956580 15.955349 15.956398 15.955990 21.398520 20.479007 20.498129 20.498521 2.492306 2.816374 1.440617 2.419680 1.464465 1.830836 1.561429 1.806052 1.375983 1.357040 1.544895 1.736958 1.562342 1.363397 1.347762 1.315872 1.217182 1.575550 1.314968 1.412752 1.070934 1.482162 1.670803 1.162871 1.057822 1.516331 1.345859 1.160557 1.161223 1.164115 1.008524 1.316875 1.866351 1.309455 1.298301 1.396769 2.013191 1.353559 2.412781 2.332552 2.351262 1.605591 1.282312 2.402411 2.389506 1.554107 2.182458 1.296699 1.210330 1.131440 1.164936 1.063446 1.171325 1.166247 1.174192 1.105391 1.236790 1.436175 1.033975 1.217551 1.226898 1.202214 1.405954 1.084847 1.402089 1.005905 1.309568 1.140169 1.259557 1.277929 1.120975 1.188088 1.721347 1.384649 1.427987 1.203424 1.460792 1.309573 1.475518 1.431319 1.520094 1.523984 1.501332 1.424530 1.354392 1.606096 1.531708 1.489653 2.035917 1.588902 1.746532 1.844829 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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 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 -100.69779 -18.81519 -18.77273 -10.04385 -9.97356 -9.96255 -9.92432 -9.91098 -9.90327 -9.89941 -9.89003 -9.88921 -9.88550 -9.88074 -9.87473 -9.17628 -7.00280 -6.98805 -6.98780 -1.01672 -0.94144 -0.79933 -0.78269 -0.72067 -0.69673 -0.66147 -0.64023 -0.62348 -0.61203 -0.60528 -0.53183 -0.50465 -0.48818 -0.46966 -0.45824 -0.44227 -0.42665 -0.42118 -0.41253 -0.39307 -0.38523 -0.37566 -0.37353 -0.37130 -0.36335 -0.35541 -0.34865 -0.33906 -0.33360 -0.32787 -0.31965 -0.31136 -0.30910 -0.30347 -0.27986 -0.27182 -0.26955 -0.26111 -0.25848 -0.24024 -0.23597 -0.18231 -0.07003 -0.02353 -0.00505 0.04252 0.07715 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-0.61875 -0.73910 -0.26620 0.42861 -0.12473 0.31665 -0.66083 -0.28594 -0.02223 0.15440 -0.06207 -0.05187 0.08170 -0.28133 -0.40822 0.34129 -0.12779 0.05392 -0.12175 -0.03689 -0.13956 0.01616 0.01617 -0.05259 -0.12705 -0.00474 -0.00430 -0.00531 -0.00322 0.00581 -0.00943 -0.00642 0.03641 -0.02756 -0.00586 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22403 0.97407 1.01225 1.08692 0.92299 1.80144 1.78970 1.79599 0.22770 0.22875 0.22815 0.90348 0.75291 0.83422 0.94106 0.72494 0.82971 1.13244 0.85924 0.95427 0.89547 1.20516 1.05239 1.14682 0.43456 0.25494 0.32442 1.13254 0.85913 0.97683 0.86013 1.05858 1.22735 1.08842 0.36045 0.40708 0.26696 1.17432 0.81413 0.73140 0.44713 0.86034 0.84265 0.87888 0.02949 -0.03138 -0.03767 1.17424 0.81421 0.73022 0.52161 0.83234 0.91610 0.89970 -0.01220 0.15618 0.15516 1.17424 0.81407 0.73014 0.57988 0.88447 0.86212 0.90496 0.11058 0.05036 0.15099 1.17425 0.81428 0.72517 0.71704 0.92374 0.89650 0.89136 0.23810 0.18677 0.18439 1.17424 0.81429 0.72603 0.70956 0.89483 0.91789 0.89914 0.18254 0.21814 0.20547 1.17445 0.81406 0.74785 0.67465 0.87591 0.71094 0.99046 0.11109 0.08430 0.19932 1.17440 0.81402 0.75206 0.49594 0.83608 0.88685 0.88113 0.20343 0.05451 0.19072 1.17447 0.81406 0.75432 0.38746 0.81190 0.88138 0.84870 0.04926 -0.01142 -0.07085 1.17423 0.81430 0.72521 0.72778 0.89776 0.90832 0.91292 0.19231 0.21531 0.22628 1.17420 0.81429 0.72272 0.73542 0.91877 0.92500 0.88509 0.20683 0.24807 0.17170 1.17464 0.81408 0.81132 0.18632 0.77385 0.84934 0.81396 0.11491 0.01815 0.06034 1.17436 0.81411 0.72748 0.84188 0.94027 0.78183 0.90238 0.21171 0.09781 0.20059 0.51533 0.24428 0.51491 0.22595 0.51233 0.26617 0.50913 0.26808 0.50960 0.28018 0.50881 0.26962 0.51308 0.27512 0.50980 0.27557 0.51448 0.25502 0.51088 0.25670 0.51712 0.28788 0.50766 0.27669 0.50769 0.27482 0.51208 0.26377 0.50634 0.27039 0.50756 0.27807 0.51235 0.23550 0.50478 0.20227 0.50379 0.20718 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 Cl O O 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 H -0.022142 -0.259716 -0.237484 0.290713 -0.187564 -0.261811 -0.751602 -0.742142 -0.383026 -0.289149 0.360719 -0.794412 -0.802086 0.383085 -0.692434 0.240397 0.259135 0.221496 0.222788 0.210227 0.221575 0.211807 0.214632 0.230500 0.232420 0.195003 0.215647 0.217494 0.224153 0.223277 0.214369 0.252156 0.292944 0.289030 0.00000 -2.66689124e-02 -8.14484668e-01 9.60365212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0678 -2.0702 2.4410 3.2014 -92.3542 -96.7995 -102.9994 1.9408 -2.9848 2.2323 5.0302 0.5849 -5.6151 1.9408 -2.9848 2.2323 -106.4211 -118.8027 77.0019 -13.5255 -25.2132 26.3923 -11.8363 -37.9419 29.4624 -10.0105 -2660.5732 -2799.2677 -701.3982 269.9531 -191.4452 347.3791 312.6931 -216.4192 306.2400 -916.0929 -581.5225 -580.0100 111.8609 -104.6003 112.7118 0 -1078.238313 7.363E-9 2.172E-5 3.7398218,0.4348502,-4.174672,1.4429548,-2.2190972,1.6596632 C01 [X(C12H19Cl1O2)] -0.0266689 -0.8144847 0.9603652 @ 0.000026234 -0.000009618 -0.000017229 0.000021632 -0.000018099 0.000071835 0.000025742 0.000038750 -0.000003167 -0.000033614 -0.000007393 -0.000000789 0.000099180 0.000000648 0.000016861 -0.000068560 -0.000008374 -0.000039170 0.000015297 0.000009126 -0.000009616 0.000012922 0.000007914 0.000004974 -0.000011769 0.000005452 -0.000007964 -0.000028907 -0.000003232 0.000012848 -0.000019139 0.000012852 -0.000014515 0.000023648 0.000012425 -0.000015953 -0.000009470 0.000012584 0.000016535 -0.000080124 0.000002695 -0.000065308 -0.000017299 -0.000022059 -0.000007117 -0.000024203 0.000006432 0.000013611 0.000007794 -0.000000774 0.000012222 -0.000001239 0.000006387 -0.000000642 0.000006135 -0.000005341 -0.000004979 0.000003304 -0.000000998 0.000001346 -0.000002894 0.000005439 -0.000002507 -0.000001165 -0.000005602 -0.000003271 0.000002842 -0.000008917 0.000001345 0.000004142 -0.000000966 -0.000004935 0.000005462 0.000004689 -0.000008577 -0.000002120 -0.000005728 -0.000000731 -0.000000568 0.000006268 0.000009319 -0.000007601 -0.000002250 0.000001971 -0.000009701 0.000001871 -0.000003994 0.000007210 -0.000005964 0.000021579 0.000016868 -0.000002088 -0.000008228 0.000006806 0.000001623 -0.000000556 -0.000005431 -0.000002233 0.000021516 0.000038585 -0.000025520 0.000013288 211.58019999999993 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000233177 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000233177-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 000233177 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 16 16 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 1 34.9688527 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 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 1.0078250 3 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 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 (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| 0.000328 0.000080 0.126538 0.029162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.106013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.0235593868 196 448 196 62 62 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 34 34 34 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 0 211.58019999999993 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.967873 0.000000 3.140730 2.342359 0.000000 6.762317 3.887780 4.272620 0.000000 5.701000 2.479993 3.501546 1.549362 0.000000 5.449891 3.308078 3.354661 1.549137 1.561097 0.000000 7.305425 4.496669 4.406279 1.530229 2.669802 2.626197 0.000000 8.017043 5.101017 5.746434 1.528603 2.622122 2.664643 2.549966 0.000000 5.228128 1.514785 2.811614 2.686093 1.507159 2.669667 3.141388 3.931525 0.000000 5.619215 4.187401 4.288650 2.675792 2.650151 1.487424 3.923029 3.136255 3.896576 0.000000 5.180975 4.816837 4.482460 3.927140 3.824948 2.551516 4.989472 4.446402 4.848693 1.367232 0.000000 6.065460 6.064992 5.901909 5.152663 5.068760 3.928731 6.318221 5.331307 6.187682 2.509295 1.520381 0.000000 4.294151 4.852823 3.835222 4.606869 4.437750 3.122287 5.334261 5.468216 5.085348 2.558341 1.518739 2.557796 0.000000 2.813761 1.390341 1.247701 4.453162 3.293066 3.537539 4.883856 5.815579 2.475465 4.332693 4.610623 5.910755 4.217291 0.000000 1.865967 2.356993 2.485036 5.828264 4.543430 4.785290 6.385860 7.090697 3.783317 5.265347 5.291628 6.360570 4.804059 1.525355 0.000000 6.054921 2.826643 4.308043 2.240961 1.097403 2.251600 3.564992 2.723925 2.191247 2.797707 4.000094 4.998452 4.868076 3.841479 4.841601 0.000000 4.915767 3.272147 2.578725 2.222865 2.231118 1.095495 2.705195 3.551519 2.784674 2.189628 2.774563 4.282549 2.769078 3.103581 4.423930 3.122590 0.000000 6.635777 4.108580 3.598087 2.204611 2.873345 2.747138 1.104251 3.518893 2.908591 4.161570 5.039822 6.483976 5.073687 4.254287 5.777802 3.925075 2.399507 0.000000 7.963391 5.483797 5.124375 2.169067 3.563652 3.131343 1.106345 2.762786 4.198268 4.189507 5.144176 6.382426 5.483032 5.738719 7.231150 4.392759 3.159199 1.778064 0.000000 8.035612 4.853852 5.074236 2.191706 3.125376 3.522274 1.107547 2.857731 3.370234 4.819894 5.976432 7.270849 6.383578 5.434603 6.925350 3.884384 3.694833 1.792465 1.786732 0.000000 8.547916 5.962913 6.281616 2.180581 3.509430 3.105363 2.850448 1.106552 4.820633 3.354589 4.499124 5.270544 5.508894 6.511449 7.807754 3.709708 3.861828 3.831249 2.613392 3.289857 0.000000 7.938592 5.119842 6.029355 2.201658 2.741853 2.860652 3.518601 1.103920 4.174565 2.895485 4.195423 4.856970 5.423805 5.911739 7.025033 2.422213 3.908483 4.381666 3.806580 3.843899 1.785463 0.000000 8.774631 5.517317 6.355679 2.176515 3.139079 3.566993 2.771710 1.106725 4.206927 4.195154 5.527430 6.411655 6.512287 6.379030 7.680257 3.178417 4.383141 3.819219 3.044718 2.630309 1.789339 1.782952 0.000000 6.000589 2.059665 3.749465 3.281794 2.179107 3.600733 3.659756 4.275882 1.102501 4.765369 5.806049 7.067961 6.147309 3.257651 4.366105 2.503012 3.844342 3.567657 4.760376 3.557321 5.270474 4.482041 4.288255 0.000000 5.309639 2.129894 2.429467 2.844941 2.185300 2.893790 2.760969 4.266807 1.102767 4.294298 5.148502 6.596723 5.141759 2.558313 4.019391 3.116224 2.640914 2.192376 3.781996 3.023617 5.005685 4.741335 4.527075 1.810145 0.000000 6.484776 4.744619 5.235312 2.886506 2.937384 2.205352 4.302568 2.801151 4.356262 1.100721 2.111743 2.665660 3.528363 5.132918 6.008363 2.723207 3.136394 4.771704 4.539625 5.057343 3.033688 2.225909 3.826714 5.046751 4.911684 0.000000 6.685429 6.955870 6.508955 5.756075 5.887032 4.586527 6.771644 5.896229 7.010001 3.250661 2.179209 1.108734 2.828214 6.683164 7.168175 5.925040 4.807625 6.923422 6.668455 7.775634 5.640824 5.530898 6.993121 7.938079 7.298878 3.456240 0.000000 5.648344 6.165748 6.058989 5.913957 5.575979 4.582918 7.110815 6.192038 6.544680 3.241904 2.179307 1.108635 2.833965 5.931686 6.110708 5.430933 4.865167 7.184116 7.279661 8.048078 6.249244 5.647433 7.246501 7.406708 7.013190 3.435031 1.776135 0.000000 6.854992 6.352556 6.526109 5.109977 5.082080 4.121241 6.402353 4.985565 6.349163 2.634963 2.188790 1.104298 3.517433 6.429069 6.927658 4.821922 4.716880 6.741187 6.464120 7.264199 4.924856 4.345116 6.016090 7.117188 6.873518 2.315100 1.790415 1.791579 0.000000 3.616521 4.960967 4.013347 5.442854 5.009202 3.902777 6.236675 6.324536 5.501349 3.285890 2.170074 2.807582 1.108282 4.205655 4.429055 5.326376 3.569577 5.912636 6.487984 7.245189 6.463750 6.167056 7.351207 6.528710 5.639810 4.165308 3.158830 2.630660 3.825628 0.000000 5.080572 5.882200 4.632725 5.233109 5.317624 3.873544 5.804491 6.002490 6.008967 3.276089 2.171925 2.832830 1.108519 5.183223 5.782050 5.798529 3.453865 5.549097 5.753439 6.897469 5.847708 6.033242 7.066120 7.086680 5.949740 4.167984 2.651980 3.206506 3.840621 1.776131 0.000000 3.908811 4.206059 2.859744 4.166381 3.970619 2.734577 4.673305 5.275194 4.381444 2.744788 2.205914 3.528124 1.101157 3.452624 4.245209 4.605255 2.048733 4.238468 4.907254 5.706390 5.400783 5.405061 6.239300 5.476736 4.269100 3.833368 3.855613 3.841720 4.376777 1.777764 1.789604 0.000000 2.435034 2.436643 3.307780 5.934162 4.521328 4.904430 6.710686 7.034255 3.932007 5.194142 5.266031 6.168035 5.039365 2.170640 1.097562 4.564316 4.779227 6.259088 7.586346 7.213026 7.813410 6.806468 7.613713 4.388370 4.440168 5.776220 7.077393 5.829868 6.614309 4.599224 6.087212 4.671470 0.000000 2.418354 2.880972 2.995524 6.559977 5.271015 5.661138 6.958636 7.869629 4.259820 6.280016 6.359537 7.457740 5.811356 2.166164 1.101399 5.603706 5.243053 6.269438 7.850247 7.389815 8.627377 7.867277 8.363362 4.668071 4.379796 7.018303 8.251102 7.204319 8.022596 5.442276 6.745671 5.167894 1.804860 0.000000 C12H19ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:12,13,7,8,10,15,9,11,6,5,14,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,8.3,11.3,14.1/rA:34ClOO1CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s2s5;s6;s10;s11;s11;s2s3;s1s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5917268 0.3408030 0.2445991 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= 8778 NPrTT= 43149 LenC2= 8040 LenP2D= 25923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.86D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1077.88039490788 -1076.85382584870 1.026569059180 -1078.08852869043 -1.234702841732 -1078.11000866518 -0.021479974742 -1078.21995172218 -0.109943057008 -1078.23722016758 -0.017268445395 -1078.23814515184 -0.000924984260 -1078.23834219166 -0.000197039825 -1078.23834990676 -0.000007715094 -1078.23828685373 0.000063053031 -1078.23828740693 -0.000000553198 -1078.23828713602 0.000000270903 -1078.23828756493 -0.000000428902 -1078.23828760710 -0.000000042178 -1078.23828760848 -0.000000001379 -1078.23828760882 -0.000000000333 -1078.23828760882 -0.000000000007 -1078.23828760882 0.000000000005 -1078.23828761 18 1.073807017161e+03 -4.783428657726e+03 1.506359793569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 1.85D+02 7.64D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 7.34D+01 2.07D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 1.60D-01 6.07D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 6.56D-05 8.83D-04. 53 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 5.86D-09 7.54D-06. 3 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 2.91D-13 5.17D-08. 2 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 1.80D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.132 22.907 162.632 5.443 7.492 115.639 238.383 52.094 264.925 17.742 34.647 222.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096S 2017-12-14T19:01:07.000+01:00 -100.69782 -18.81519 -18.77273 -10.04385 -9.97357 -9.96255 -9.92430 -9.91096 -9.90326 -9.89940 -9.89003 -9.88921 -9.88548 -9.88074 -9.87473 -9.17630 -7.00282 -6.98808 -6.98781 -1.01673 -0.94144 -0.79933 -0.78270 -0.72067 -0.69673 -0.66147 -0.64023 -0.62348 -0.61203 -0.60527 -0.53182 -0.50465 -0.48818 -0.46966 -0.45824 -0.44228 -0.42665 -0.42118 -0.41252 -0.39307 -0.38523 -0.37566 -0.37353 -0.37130 -0.36335 -0.35540 -0.34864 -0.33906 -0.33360 -0.32787 -0.31964 -0.31136 -0.30909 -0.30346 -0.27986 -0.27183 -0.26955 -0.26112 -0.25849 -0.24025 -0.23596 -0.18230 -0.07002 -0.02353 -0.00504 0.04253 0.07716 0.08308 0.08855 0.09926 0.10070 0.10495 0.11558 0.11900 0.12625 0.13118 0.13504 0.14179 0.14250 0.15077 0.15590 0.16114 0.16672 0.17929 0.18160 0.18746 0.19402 0.19694 0.20808 0.21082 0.21426 0.22122 0.22731 0.23671 0.24299 0.24715 0.25111 0.25379 0.26182 0.26968 0.28301 0.29256 0.29456 0.29953 0.31237 0.32968 0.33794 0.34271 0.34377 0.36282 0.36749 0.38045 0.38579 0.39651 0.40075 0.40997 0.42368 0.43556 0.44339 0.44989 0.46778 0.47711 0.49555 0.50033 0.50068 0.52784 0.53763 0.55041 0.56100 0.57920 0.59482 0.61346 0.62960 0.64824 0.66387 0.68256 0.70242 0.71394 0.73474 0.75268 0.78911 0.81395 0.84191 0.85110 0.87922 0.89260 0.89576 0.91940 0.93800 0.95290 0.97261 0.98355 0.99946 1.03591 1.05600 1.05886 1.06501 1.07481 1.09502 1.11320 1.12010 1.12889 1.13552 1.15181 1.16341 1.17390 1.20032 1.22522 1.24553 1.26559 1.30090 1.33810 1.35778 1.40446 1.45948 1.67978 1.74072 5.89603 5.90960 5.91314 8.64228 22.35007 22.38182 22.49074 22.54553 22.56231 22.61442 22.63810 22.64571 22.66226 22.66761 22.69179 22.77856 41.50727 41.52878 217.51412 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 Cl O O 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 H -0.022223 -0.259733 -0.237492 0.290650 -0.187414 -0.261687 -0.751585 -0.742100 -0.383024 -0.288989 0.360624 -0.794483 -0.802099 0.382954 -0.692169 0.240327 0.258992 0.221453 0.222792 0.210213 0.221598 0.211819 0.214618 0.230504 0.232378 0.194962 0.215672 0.217509 0.224161 0.223293 0.214401 0.252170 0.292912 0.289000 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 Cl O O C C C C C C C C C C C C -0.022223 -0.259733 -0.237492 0.290650 0.052912 -0.002695 -0.097128 -0.094066 0.079858 -0.094026 0.360624 -0.137142 -0.112235 0.382954 -0.110258 0.00000 -7.77162964e-01 -6.36132379e-01 -7.60647026e-01 1.60131698e+02 2.29071610e+01 1.62631706e+02 5.44343610e+00 7.49171201e+00 1.15638746e+02 -17.9258 -13.0673 -11.1490 -10.1889 -0.0018 0.0003 0.0004 21.8957 36.6887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.6654 20.9940 36.6528 37.9568 70.8809 80.9087 101.6149 114.8177 139.0977 162.3660 173.4240 183.7897 208.8261 223.9783 247.2981 274.4087 283.1954 319.1599 333.0634 370.2789 385.9686 429.9734 444.5828 462.7366 514.3792 526.1475 559.6055 647.8672 675.6355 728.3591 796.4012 811.4411 821.4091 851.0643 879.9947 902.0383 916.2104 949.1660 953.1225 963.0071 975.8697 992.1354 1008.6022 1038.4445 1044.5275 1080.8380 1088.1288 1100.5684 1126.5122 1131.8397 1169.2491 1173.9256 1199.9491 1232.6157 1261.9169 1280.8934 1290.7728 1323.8235 1343.7074 1373.5268 1388.8703 1390.6862 1401.3689 1404.1973 1423.7069 1425.1463 1449.9607 1454.7609 1465.2918 1466.7680 1469.2976 1473.4702 1476.7944 1484.2895 1489.9143 1656.1034 1686.0224 2954.7448 2964.5806 2967.5191 2973.0238 3025.6772 3030.9728 3033.5053 3053.4455 3059.1962 3060.1619 3071.9615 3073.6253 3077.0359 3083.3119 3095.6984 3100.9384 3112.7813 3121.1261 3151.8575 6.0817 5.1820 3.4790 2.7593 6.6001 2.5080 1.1918 3.2908 2.3954 2.0800 1.2765 1.4590 2.2290 1.5637 2.9995 3.4838 3.4860 2.6195 2.5526 2.7793 2.5392 2.7906 2.9350 2.6032 2.7241 3.0300 3.7775 5.3347 3.6771 6.0663 2.7848 5.7597 3.4986 1.4674 3.1845 3.6294 2.0453 1.4023 1.3555 1.7827 1.3989 1.2523 1.6499 1.3075 1.6960 1.6690 1.6358 2.2133 1.9784 2.5167 1.5384 2.0819 1.8458 1.6074 1.6977 1.3831 1.5820 1.5519 1.3724 1.5011 1.2399 1.2835 1.2340 1.2352 2.1654 1.0965 1.0984 1.0506 1.0505 1.0570 1.0578 1.0501 1.0882 1.0678 1.1263 9.9787 6.3759 1.0370 1.0397 1.0368 1.0364 1.0968 1.0961 1.0573 1.0985 1.0985 1.0589 1.0975 1.0990 1.0962 1.0916 1.0959 1.0959 1.0994 1.0896 1.1061 0.0010 0.0013 0.0028 0.0023 0.0195 0.0097 0.0073 0.0256 0.0273 0.0323 0.0226 0.0290 0.0573 0.0462 0.1081 0.1546 0.1647 0.1572 0.1668 0.2245 0.2229 0.3040 0.3418 0.3284 0.4247 0.4942 0.6970 1.3193 0.9890 1.8961 1.0407 2.2344 1.3908 0.6262 1.4529 1.7399 1.0116 0.7443 0.7255 0.9740 0.7849 0.7263 0.9889 0.8307 1.0902 1.1487 1.1411 1.5795 1.4792 1.8995 1.2392 1.6904 1.5659 1.4389 1.5929 1.3370 1.5529 1.6024 1.4600 1.6685 1.4091 1.4626 1.4278 1.4350 2.5861 1.3121 1.3606 1.3100 1.3289 1.3398 1.3455 1.3432 1.3982 1.3860 1.4731 16.1249 10.6787 5.3341 5.3836 5.3792 5.3971 5.9159 5.9330 5.7325 6.0346 6.0573 5.8427 6.1022 6.1173 6.1154 6.1146 6.1877 6.2087 6.2761 6.2536 6.4742 2.1227 0.6196 0.8117 0.8968 5.1889 0.7202 0.1698 0.3520 0.3176 2.2250 0.7398 1.1430 0.0315 1.8819 2.4136 1.0628 6.6734 2.1892 1.6332 4.0775 2.4025 8.4340 1.9206 3.8547 0.6724 3.0366 10.1498 9.6653 4.0756 17.2732 3.9456 13.7198 0.5122 19.7923 4.9189 84.0222 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