Gaussian 09 GINC-KIMIK2120 CBGUSER 000030238 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1146999999999 0 1 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5652.inp" -scrdir="/scratch/" chk=000030238.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030238 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 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 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 12 11 13 9 14 10 11 7 8 10 11 9 17 18 19 20 21 22 23 15 24 25 16 26 27 28 29 30 31 32 33 34 35 36 1.3673 1.4313 1.3671 1.4313 1.423 1.4205 1.225 1.2251 1.5491 1.542 1.539 1.539 1.5291 1.0984 1.0985 1.0957 1.0959 1.0967 1.0952 1.0961 1.5138 1.0956 1.0958 1.5138 1.0957 1.0957 1.0943 1.0933 1.0943 1.0936 1.0951 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 9 7 7 7 8 8 10 6 6 6 9 9 17 6 6 6 19 19 20 3 3 3 7 7 22 1 1 4 2 2 5 1 1 1 15 15 24 2 2 2 16 16 26 3 3 3 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 3 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 14 8 10 11 10 11 11 9 17 18 17 18 18 19 20 21 20 21 21 7 22 23 22 23 23 4 6 6 5 6 6 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.7572 115.7741 111.4759 109.8831 108.4675 111.0923 108.5266 105.9495 112.8571 114.1751 110.4173 110.542 108.3001 108.3624 104.57 112.1165 111.6228 110.8611 107.1484 107.6441 107.2028 109.5648 108.6048 109.2443 110.7845 109.956 108.6529 124.6994 110.6227 124.6483 124.6781 110.6977 124.5817 109.0102 109.4622 109.435 109.7529 109.7353 109.4306 109.0066 109.4494 109.4518 109.7479 109.7416 109.429 110.5633 108.3447 110.5529 108.5747 110.1687 108.5699 110.9707 110.5939 110.5814 108.8523 108.8616 106.8671 110.9651 110.5908 110.5974 108.858 108.852 106.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 14 14 14 9 9 9 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 6 15 24 25 5 6 16 26 27 7 22 23 28 29 30 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 0.0037 178.0982 -179.9989 59.9435 -59.9792 0.01 177.725 179.9965 59.9549 -59.9681 178.906 -59.9629 58.394 61.0531 179.9231 -61.2188 -175.5964 62.1039 -53.1188 -57.1058 -179.4055 65.3717 67.4874 -54.8124 -170.0351 -57.2305 62.9978 -177.5618 -175.6846 -55.4563 63.9841 62.8598 -176.9119 -57.4715 -54.5632 123.5324 64.7826 -117.1217 -178.1032 -0.0075 60.2082 -122.0741 -59.0897 118.6279 -177.7163 0.0014 178.7467 58.9419 -61.1751 -57.8026 -177.6074 62.2756 55.0868 -64.7179 175.1651 179.9772 -59.1127 59.0638 -60.1448 60.7653 178.9418 60.1431 -178.9468 -60.7703 179.9962 -59.0924 59.0879 -60.1467 60.7647 178.945 60.1399 -178.9487 -60.7684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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= 9316 NPrTT= 46756 LenC2= 8439 LenP2D= 27107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.70D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00247 0.00268 0.00288 0.00318 0.00540 0.00575 0.00589 0.00718 0.01300 0.01416 0.02124 0.02192 0.03356 0.03709 0.04384 0.04679 0.05086 0.05387 0.05402 0.05473 0.05533 0.05550 0.05590 0.05611 0.05647 0.05669 0.05697 0.05821 0.05828 0.05906 0.07303 0.08893 0.09947 0.10565 0.10806 0.11242 0.11374 0.12044 0.13439 0.13573 0.13599 0.14508 0.14897 0.15447 0.15843 0.15973 0.16000 0.16002 0.16009 0.16011 0.16038 0.16137 0.16231 0.16385 0.16994 0.19905 0.21753 0.21940 0.22398 0.23899 0.24254 0.24952 0.25058 0.25526 0.26193 0.27820 0.28977 0.29746 0.30069 0.30877 0.30984 0.32361 0.32915 0.33852 0.33903 0.34076 0.34128 0.34153 0.34164 0.34171 0.34214 0.34232 0.34239 0.34252 0.34259 0.34284 0.34319 0.34372 0.34403 0.34412 0.34754 0.35208 0.35696 0.38749 0.40809 0.41890 0.42348 0.46269 0.51756 0.76294 0.93399 RFO step: Lambda=-1.21858880D-08. 1 2 3 0.00194742 0.00000272 0.00000000 0.00000125 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 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 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 2.63007 2.83265 2.62822 2.83193 2.78002 2.75802 2.36356 2.36629 2.95274 2.94445 2.91935 2.91758 2.89965 2.09088 2.08608 2.08131 2.08782 2.08319 2.09749 2.09768 2.88108 2.08818 2.08754 2.88083 2.08843 2.08735 2.10060 2.08196 2.10065 2.08877 2.08505 2.08512 2.08877 2.08529 2.08492 2.02062 2.02021 1.95399 1.90259 1.99746 1.89281 1.84494 1.96130 1.86605 2.03557 1.88496 1.88548 1.89318 1.88320 1.87576 1.92069 1.91260 1.93453 1.90002 1.89342 1.90207 1.83970 1.92215 1.91856 1.93601 1.95474 1.89256 2.14823 1.96400 2.16758 2.14524 1.95778 2.17827 1.86331 1.88712 1.88564 1.96807 1.96924 1.88718 1.86382 1.88672 1.88547 1.96783 1.96894 1.88776 1.94753 1.85774 1.94805 1.90844 1.89322 1.90826 1.91452 1.93798 1.93733 1.89089 1.89080 1.89104 1.91434 1.93881 1.93593 1.89017 1.89060 1.89271 -0.00250 -3.05919 -3.14101 1.02015 -1.01842 -0.00707 -3.08548 -3.10379 1.05759 -0.98135 -3.13827 -1.04897 1.03523 1.06259 -3.13979 -1.05892 3.11108 0.97508 -1.04885 -1.11072 3.03647 1.01255 0.97059 -1.16541 3.09385 -1.03508 1.05369 -3.12952 3.09306 -1.10135 0.99862 1.06372 -3.13069 -1.03072 -0.32822 2.89938 1.76564 -1.28995 -2.42450 0.80310 1.68647 -1.39052 -0.41798 2.78822 -2.43460 0.77160 3.11809 1.03797 -1.07923 -1.03339 -3.11350 1.05248 0.99363 -1.08648 3.07950 -3.14075 -1.05126 1.05347 -1.07081 1.01867 3.12341 1.07365 -3.12005 -1.01531 -3.13981 -1.05082 1.05565 -1.07018 1.01882 3.12528 1.07464 -3.11955 -1.01309 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 -0.00019 0.00019 -0.00005 0.00014 -0.00003 0.00002 0.00006 0.00004 0.00005 -0.00005 0.00009 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 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0.00013 0.00011 0.00012 -0.00001 -0.00003 -0.00002 0.00008 0.00006 0.00007 2.62998 2.83278 2.62818 2.83202 2.77999 2.75802 2.36361 2.36633 2.95278 2.94448 2.91938 2.91762 2.89962 2.09086 2.08608 2.08130 2.08783 2.08318 2.09747 2.09774 2.88106 2.08817 2.08756 2.88082 2.08845 2.08734 2.10060 2.08194 2.10066 2.08878 2.08504 2.08511 2.08878 2.08528 2.08490 2.02059 2.02022 1.95401 1.90256 1.99757 1.89275 1.84503 1.96123 1.86601 2.03559 1.88489 1.88551 1.89318 1.88315 1.87584 1.92068 1.91267 1.93446 1.90001 1.89348 1.90204 1.83971 1.92221 1.91850 1.93602 1.95476 1.89252 2.14824 1.96424 2.16734 2.14529 1.95772 2.17828 1.86329 1.88717 1.88548 1.96822 1.96920 1.88719 1.86379 1.88664 1.88548 1.96780 1.96904 1.88779 1.94752 1.85773 1.94805 1.90846 1.89319 1.90828 1.91453 1.93797 1.93731 1.89090 1.89078 1.89107 1.91436 1.93877 1.93592 1.89017 1.89061 1.89275 -0.00237 -3.05912 3.13929 1.01707 -1.02145 -0.00711 -3.08532 -3.10221 1.05926 -0.97967 -3.13829 -1.04894 1.03522 1.06253 -3.13983 -1.05894 3.10979 0.97384 -1.05016 -1.11183 3.03540 1.01140 0.96945 -1.16650 3.09269 -1.03538 1.05341 -3.12985 3.09259 -1.10181 0.99812 1.06328 -3.13112 -1.03119 -0.32536 2.90216 1.76859 -1.28707 -2.42160 0.80592 1.68391 -1.39288 -0.42041 2.78598 -2.43708 0.76932 3.11754 1.03735 -1.07984 -1.03402 -3.11421 1.05179 0.99306 -1.08713 3.07887 -3.14128 -1.05179 1.05297 -1.07121 1.01829 3.12304 1.07335 -3.12034 -1.01558 -3.13969 -1.05071 1.05577 -1.07019 1.01879 3.12526 1.07471 -3.11949 -1.01302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.008061 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.262006e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 12 11 13 9 14 10 11 7 8 10 11 9 17 18 19 20 21 22 23 15 24 25 16 26 27 28 29 30 31 32 33 34 35 36 1.3918 1.499 1.3908 1.4986 1.4711 1.4595 1.2507 1.2522 1.5625 1.5581 1.5449 1.5439 1.5344 1.1064 1.1039 1.1014 1.1048 1.1024 1.1099 1.11 1.5246 1.105 1.1047 1.5245 1.1051 1.1046 1.1116 1.1017 1.1116 1.1053 1.1034 1.1034 1.1053 1.1035 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 9 7 7 7 8 8 10 6 6 6 9 9 17 6 6 6 19 19 20 3 3 3 7 7 22 1 1 4 2 2 5 1 1 1 15 15 24 2 2 2 16 16 26 3 3 3 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 3 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 14 8 10 11 10 11 11 9 17 18 17 18 18 19 20 21 20 21 21 7 22 23 22 23 23 4 6 6 5 6 6 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.773 115.7497 111.9552 109.0102 114.4458 108.4503 105.7071 112.3742 106.9169 116.6296 108.0004 108.0302 108.4711 107.8995 107.4733 110.0477 109.5839 110.8405 108.8632 108.4849 108.9809 105.4073 110.1313 109.9256 110.9251 111.9983 108.4355 123.0843 112.529 124.1933 122.9135 112.1726 124.8056 106.7595 108.1242 108.0391 112.762 112.8292 108.1275 106.7887 108.1011 108.0293 112.7483 112.8121 108.1606 111.5851 106.4408 111.6152 109.3455 108.4733 109.3353 109.6941 111.0382 111.0007 108.3397 108.3349 108.3487 109.6839 111.0856 110.9207 108.2986 108.3235 108.4443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 14 14 14 9 9 9 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 6 15 24 25 5 6 16 26 27 7 22 23 28 29 30 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 2 5 2 5 2 5 3 22 23 3 22 23 3 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -0.1433 -175.2787 180.0332 58.4503 -58.3511 -0.4051 -176.7849 -177.834 60.5955 -56.2274 -179.8098 -60.1015 59.3141 60.8821 -179.8969 -60.6714 178.2517 55.8681 -60.0944 -63.6393 173.9771 58.0146 55.6108 -66.7728 177.2647 -59.3056 60.3719 -179.3086 177.2195 -63.1029 57.2166 60.9469 -179.3756 -59.0561 -18.8054 166.1223 101.1636 -73.9086 -138.9134 46.0144 96.6275 -79.6711 -23.9484 159.753 -139.4922 44.2093 178.6534 59.4716 -61.8353 -59.2087 -178.3905 60.3026 56.9308 -62.2509 176.4421 -179.9515 -60.2329 60.3596 -61.3529 58.3657 178.9582 61.5157 -178.7657 -58.1732 -179.8981 -60.2073 60.4842 -61.3167 58.374 179.0655 61.5722 -178.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783188 0.000000 4.350429 4.683905 0.000000 2.297120 4.214123 4.986970 0.000000 4.213058 2.296959 5.112629 2.609205 0.000000 2.391682 2.392671 3.814914 2.452075 2.451506 0.000000 2.814706 2.922757 2.412518 3.498882 3.528338 1.549109 0.000000 2.912662 2.805034 4.939342 3.453153 3.422592 1.541981 2.530265 0.000000 3.362076 3.686538 1.422954 3.627007 3.759842 2.584193 1.529110 3.920600 0.000000 1.367251 3.759734 4.280545 1.224959 2.861621 1.538999 2.505724 2.500862 2.992606 0.000000 3.759246 1.367136 4.424019 2.862811 1.225150 1.539004 2.546409 2.459766 3.149960 2.564583 0.000000 1.431276 6.079451 5.266186 2.701315 5.131398 3.722261 4.139436 4.238893 4.363255 2.370383 4.932585 0.000000 6.079051 1.431306 5.720155 5.131764 2.701265 3.722982 4.267634 4.109464 4.775294 4.932433 2.370530 7.298407 0.000000 5.290551 5.684867 1.420538 5.635253 5.797802 4.932497 3.695870 6.206602 2.350064 5.171621 5.345445 5.961562 6.532281 0.000000 2.398237 7.165005 5.777272 4.191136 6.512905 4.773533 4.892121 5.040739 5.182461 3.665030 6.153237 1.513768 8.476389 6.488663 0.000000 7.164881 2.398270 6.335524 6.513505 4.191131 4.774542 5.042487 4.890041 5.652633 6.153474 3.665092 8.476571 1.513844 7.193694 9.530786 0.000000 3.836505 2.581168 2.630593 4.423460 3.877566 2.189360 1.098367 2.793022 2.144600 3.471435 2.756575 5.201227 3.859916 3.954881 5.883038 4.339335 0.000000 2.545583 3.865090 2.610564 3.937068 4.471396 2.191073 1.098541 2.723443 2.145536 2.793566 3.495977 3.823982 5.258315 3.952630 4.256620 5.933708 1.737894 0.000000 3.887439 2.515568 5.084120 4.413074 3.848371 2.202413 2.776514 1.095748 4.241269 3.476338 2.738948 5.261439 3.760070 6.410345 5.968691 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 1.13229 0.85934 0.94432 0.88560 0.99223 1.25729 1.21138 0.12043 0.45085 0.38902 1.13229 0.85934 0.94466 0.88388 0.99275 1.25667 1.21168 0.12253 0.45074 0.38887 1.13228 0.85948 0.93875 0.89481 1.35197 0.96726 1.13231 0.46304 0.14328 0.36662 1.13251 0.85913 0.97873 0.84331 1.32394 1.00752 1.05957 0.41571 0.33746 0.20822 1.13251 0.85914 0.97884 0.84248 1.32504 1.00494 1.06107 0.41605 0.34133 0.20632 1.17427 0.81380 0.72010 0.60322 0.84838 0.88444 0.88112 0.03540 -0.00877 -0.04393 1.17424 0.81411 0.72285 0.66155 0.95824 0.83240 0.89101 0.20954 0.05880 0.13828 1.17420 0.81423 0.72313 0.72476 0.95203 0.89947 0.87434 0.24304 0.19023 0.16936 1.17434 0.81412 0.74393 0.61217 0.96144 0.75839 0.89870 0.21406 0.00130 0.12391 1.17454 0.81382 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-6.6263 8.1202 6.2544 21.0410 -12.4184 0.3788 -6.6437 -15.1566 1.7472 -3270.4243 -1608.9778 -590.7281 26.7576 7.2547 -30.1485 38.5957 3.4051 -11.1312 -895.8564 -733.3619 -413.3336 -4.5386 -7.8008 2.4971 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 0 212.1146999999999 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796130 0.000000 4.159267 5.170116 0.000000 2.324190 3.911425 5.693731 0.000000 3.914430 2.322686 4.531651 3.117724 0.000000 2.443608 2.436951 3.849321 2.474405 2.481660 0.000000 2.763721 3.296506 2.391263 3.785279 3.207412 1.562525 0.000000 3.301341 2.725554 4.918690 3.096215 3.747724 1.558135 2.540741 0.000000 3.146712 4.048909 1.471125 4.332796 3.135906 2.635387 1.534431 3.961912 0.000000 1.391775 3.616617 4.526142 1.250744 2.897815 1.544851 2.612647 2.473387 3.239756 0.000000 3.617262 1.390793 4.369725 2.898874 1.252186 1.543915 2.520342 2.577379 3.042819 2.481593 0.000000 1.498976 6.057357 5.391408 2.742954 4.954528 3.826652 4.255455 4.533562 4.451211 2.449120 4.848299 0.000000 6.055285 1.498592 6.078159 4.943039 2.738582 3.822010 4.563184 4.208294 4.992046 4.842434 2.447658 7.237603 0.000000 5.084665 6.217447 1.459480 6.611376 5.198399 5.049559 3.728730 6.267631 2.428949 5.535423 5.343680 6.108674 6.911737 0.000000 2.426792 7.219629 5.437529 4.232533 6.105277 4.855973 4.847470 5.541914 4.864221 3.719136 6.002021 1.524601 8.443414 6.000234 0.000000 7.215736 2.426837 7.122617 6.076409 4.228077 4.850109 5.549283 4.802122 6.186416 5.990004 3.717642 8.433889 1.524467 8.044415 9.638806 0.000000 3.831897 3.104804 2.601604 4.620611 3.616486 2.175828 1.106448 2.712113 2.157430 3.535437 2.786292 5.329332 4.299542 3.974855 5.900382 5.063950 0.000000 2.520593 4.223967 2.572414 4.062472 4.178132 2.174363 1.103905 2.747110 2.148092 2.825814 3.470385 3.930452 5.577023 3.948137 4.270279 6.480256 1.782223 0.000000 4.244560 2.504525 4.995276 4.093917 4.083088 2.194854 2.769266 1.101379 4.215282 3.449173 2.835770 5.562393 3.916728 6.378257 6.486937 4.242299 2.477312 3.093268 0.000000 3.115351 3.808858 4.998991 3.455717 4.614431 2.191450 2.772466 1.104826 4.233209 2.720563 3.524889 4.244884 5.300319 6.388437 5.052876 5.863530 3.049820 2.517780 1.794576 0.000000 3.740798 2.837651 5.902948 2.839371 3.924822 2.205718 3.512232 1.102377 4.815414 2.687728 2.833482 4.738024 4.176508 7.195791 5.927670 4.684771 3.731772 3.763729 1.788341 1.796705 0.000000 2.569063 4.641409 2.126067 3.961604 3.289376 2.911679 2.191573 4.330224 1.109944 2.943785 3.418590 3.644507 5.584899 2.695610 3.998339 6.888816 3.091294 2.513496 4.822109 4.499469 5.065743 0.000000 3.894995 3.677250 2.123550 4.574709 2.567307 2.945978 2.205153 4.339693 1.110043 3.669221 2.753473 5.154015 4.327835 2.686277 5.729679 5.592793 2.526662 3.092385 4.476566 4.846941 5.078851 1.800953 0.000000 2.120972 6.239985 6.235328 2.681076 5.419217 4.107846 4.789610 4.471328 5.256103 2.699706 5.168776 1.105017 7.458015 7.077318 2.202070 8.542412 5.792274 4.427728 5.553993 4.102963 4.473917 4.570917 5.938680 0.000000 2.119621 6.149790 5.708260 2.680353 4.702222 4.156676 4.694592 5.071878 4.641653 2.697506 4.863041 1.104680 7.160516 6.247549 2.202638 8.457338 5.783338 4.591518 6.092910 4.989975 5.174144 3.726532 5.156296 1.789126 0.000000 6.259324 2.120437 5.634469 5.432554 2.703539 4.121823 4.537258 4.778061 4.663419 5.183795 2.713726 7.484796 1.105147 6.297072 8.583113 2.201883 4.225979 5.618413 4.463283 5.819080 4.944287 5.319332 3.826476 7.855095 7.361137 0.000000 6.126626 2.119086 6.662830 4.675300 2.648329 4.135982 5.100452 4.610056 5.434260 4.838535 2.680682 7.139946 1.104580 7.417555 8.446599 2.202232 5.043572 6.094832 4.542151 5.703060 4.374769 5.838630 4.754773 7.314696 6.923895 1.789525 0.000000 4.813924 6.681375 2.135268 6.446534 5.354004 5.267011 4.101698 6.574554 2.721466 5.438266 5.631614 5.608841 7.409063 1.111588 5.369163 8.652938 4.600050 4.212628 6.857972 6.633534 7.437146 2.512422 3.082520 6.648367 5.660724 6.846992 7.779329 0.000000 5.906734 7.048894 2.062536 7.574092 6.226247 5.892866 4.453634 6.974946 3.354148 6.446313 6.276502 6.915061 7.758231 1.101725 6.637599 8.787383 4.549000 4.517455 6.998485 7.001412 7.965483 3.683491 3.675006 7.868166 7.145412 7.122585 8.345856 1.805769 0.000000 5.630750 6.043194 2.135661 6.834850 4.938445 5.279207 4.103407 6.572395 2.720270 5.857417 5.247666 6.686507 6.506357 1.111615 6.757586 7.652632 4.234577 4.576716 6.610511 6.866003 7.437345 3.092154 2.500689 7.649745 6.687665 5.757823 6.995380 1.803991 1.805677 0.000000 3.399450 8.157415 6.482133 4.873626 6.953865 5.840463 5.932602 6.480765 5.907262 4.580044 6.925583 2.163787 9.344420 6.940071 1.105330 10.557944 6.993302 5.369693 7.468349 5.978565 6.756696 4.983638 6.725580 2.551165 2.553005 9.511378 9.261800 6.215766 7.562262 7.683360 0.000000 2.681277 7.358536 5.429515 4.657381 6.556235 4.928817 4.789740 5.371596 5.033519 3.999897 6.256067 2.179357 8.686844 6.144123 1.103362 9.770688 5.750674 4.005365 6.255900 4.693630 5.840041 4.343271 6.012225 2.551910 3.116544 8.863739 8.801073 5.637651 6.655598 7.003432 1.790711 0.000000 2.681788 7.284257 4.818234 4.657570 5.978927 4.971704 4.697534 5.882888 4.390898 3.999787 6.007888 2.178910 8.434760 5.169545 1.103396 9.698438 5.744581 4.188629 6.741159 5.487894 6.393861 3.446184 5.243467 3.115990 2.551009 8.431217 8.480658 4.432816 5.786244 5.940310 1.790684 1.789243 0.000000 8.152683 3.399275 7.908994 6.923259 4.868046 5.835240 6.503019 5.884013 6.989764 6.912171 4.578247 9.334469 2.163537 8.709425 10.561127 1.105329 6.018607 7.478052 5.345373 6.955226 5.730103 7.679058 6.279016 9.468102 9.271657 2.550526 2.552783 9.325145 9.453355 8.202481 11.461494 10.751292 10.580691 0.000000 7.373062 2.682051 6.822064 6.540925 4.670048 4.937485 5.377765 4.785102 6.078896 6.259807 4.009680 8.695358 2.179931 7.790686 9.788939 1.103490 4.698320 6.260616 4.018816 5.766851 4.863957 6.912533 5.546578 8.841213 8.828891 2.552486 3.116744 8.509503 8.423857 7.433690 10.766102 9.819731 9.810942 1.790349 0.000000 7.261870 2.681815 7.694212 5.927384 4.636970 4.950809 5.862384 4.620431 6.689079 5.977936 3.987490 8.401184 2.177705 8.721569 9.670537 1.103290 5.447568 6.693633 4.110076 5.653131 4.286760 7.319879 6.223158 8.365931 8.467886 3.115086 2.548527 9.276220 9.481234 8.428322 10.547176 9.764887 9.854233 1.790467 1.790338 0.000000 0.5793726 0.3252857 0.2399470 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= 195 195 195 195 195 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 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 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 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= 9316 NPrTT= 46756 LenC2= 8410 LenP2D= 26910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 194 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -805.827786933334 -805.956482405623 -0.128695472289 -806.025287574516 -0.068805168892 -805.477805209979 0.547482364537 -806.212932532277 -0.735127322298 -806.248939878213 -0.036007345936 -806.251124479081 -0.002184600868 -806.251194746475 -0.000070267394 -806.251207047082 -0.000012300607 -806.251350692174 -0.000143645092 -806.251350227722 0.000000464452 -806.251351028832 -0.000000801109 -806.251351103015 -0.000000074183 -806.251351115201 -0.000000012187 -806.251351115824 -0.000000000623 -806.251351115983 -0.000000000158 -806.251351115981 0.000000000001 -806.251351116 17 8.035057405237e+02 -4.316806304085e+03 1.492002260480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59503708e-02 -3.41179257e-01 6.37362413e-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 8 8 8 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 1 -0.006325841 -0.007296477 0.023791556 0.007388401 -0.008810069 0.022942156 -0.001901427 -0.004566741 0.030449410 0.015180396 0.014088457 -0.031317818 -0.016704023 0.008774981 -0.032371708 0.000300469 -0.005493366 0.013571751 -0.000614045 -0.011824525 0.007853429 0.002702385 0.006311442 0.010737325 -0.003858977 0.015633642 0.000190001 -0.032765282 -0.009402568 0.009370267 0.033642223 -0.002782726 0.009668894 0.027750294 0.005827710 -0.009403146 -0.028261658 0.001351987 -0.009660417 0.002115812 -0.012358936 -0.002432767 -0.003317620 -0.003295317 0.008586960 0.003753408 -0.002840926 0.008417759 -0.006670507 0.001387811 -0.000332158 0.005756022 0.003667784 -0.000060458 -0.004625310 -0.003393794 -0.000306745 0.005871393 -0.001729295 0.000735268 -0.001262153 0.005591159 -0.002196143 0.008532217 0.006126868 -0.008327306 -0.008164882 0.002118303 -0.009931275 -0.001634621 0.005339502 -0.006081814 -0.001421259 -0.000689500 -0.008135675 0.001263066 -0.000495058 -0.008148239 0.001170542 0.005509091 -0.005993460 0.008136137 0.000665342 -0.009390401 0.000520014 -0.004368484 0.004005906 -0.006647377 -0.001797642 -0.010226225 0.005202146 0.001597129 -0.003498671 0.000829617 0.004627922 0.004600047 0.001570588 -0.006387887 0.000852103 -0.005332364 0.000903065 -0.003475718 -0.000752474 -0.006553096 0.000823199 -0.001425311 0.004564211 0.004694114 0.033642223 0.010526822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.273387404316 -806.273412820666 -0.000025416350 -806.273412935206 -0.000000114540 -806.273412931157 0.000000004050 -806.273412989573 -0.000000058416 -806.273412994297 -0.000000004724 -806.273412994445 -0.000000000149 -806.273412994406 0.000000000040 -806.273412994 8 8.024707668641e+02 -4.282335512856e+03 1.475589642954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 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 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 -18.808230 -18.808221 -18.760227 -18.759495 -18.752848 -10.029284 -10.028894 -9.958975 -9.958729 -9.949227 -9.930969 -9.928867 -9.901189 -9.898270 -9.898180 -9.894964 -1.012643 -1.006927 -0.932817 -0.929072 -0.920989 -0.761430 -0.707881 -0.700261 -0.671417 -0.611366 -0.597557 -0.596605 -0.564142 -0.541597 -0.524195 -0.498854 -0.464956 -0.440760 -0.436603 -0.429350 -0.417961 -0.414096 -0.405248 -0.398270 -0.384580 -0.377342 -0.370878 -0.367948 -0.360883 -0.357465 -0.354186 -0.350648 -0.343032 -0.335013 -0.330768 -0.318226 -0.315326 -0.309686 -0.300549 -0.297316 -0.295442 -0.261694 -0.256702 -0.255312 -0.226367 -0.225455 -0.194529 -0.051874 -0.045272 0.037936 0.055263 0.061448 0.080790 0.083865 0.094901 0.101353 0.104977 0.115095 0.122769 0.134135 0.135742 0.141512 0.146988 0.155263 0.157877 0.161252 0.164711 0.165706 0.171628 0.175550 0.180231 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41.516767 41.532830 41.570031 41.582559 29.115392 29.115437 29.116525 29.116620 29.118506 15.955994 15.956044 15.959689 15.959682 15.957045 15.958871 15.958823 15.956119 15.956555 15.956547 15.955905 2.454433 2.512188 2.793064 2.834847 2.489664 1.485293 1.532968 1.534744 1.516021 1.497369 1.613319 1.621686 1.560981 1.472227 1.636069 1.731085 1.380108 1.210452 1.215184 1.318510 1.395027 1.446830 2.058251 1.980606 1.348295 1.449430 1.452029 1.262934 1.320558 1.223995 1.193521 1.281970 1.373226 1.318496 1.349191 1.377128 1.378128 1.354454 1.952576 1.579038 2.002039 2.169149 2.230473 2.226334 2.411862 2.401792 2.174087 2.320308 2.314433 2.116320 1.698401 2.222854 1.265282 1.192879 1.331469 1.279364 1.163040 1.359199 1.186230 1.416474 1.700810 1.871000 1.010692 0.998517 1.213768 1.181544 1.213847 1.204281 1.527481 1.448232 1.242046 1.343616 1.179161 1.263731 1.245948 1.361875 1.536247 1.382382 1.637096 1.650391 1.494665 1.236574 1.510931 1.548782 1.981526 1.385232 1.453787 1.522301 1.245597 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O 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 H -0.242756 -0.243418 -0.249787 -0.166110 -0.167714 0.091975 -0.461028 -0.764785 -0.302363 0.158904 0.171407 -0.228074 -0.227068 -0.513231 -0.684787 -0.684417 0.247560 0.246180 0.250891 0.247341 0.227018 0.206368 0.201407 0.226724 0.222540 0.224642 0.225459 0.201232 0.234558 0.202978 0.216383 0.227998 0.230177 0.216568 0.229644 0.227583 0.00000 -10.02928 -10.02889 -9.95897 -9.95873 -9.94923 -9.93097 -9.92887 -9.90119 -9.89827 -9.89818 -9.89496 -1.01264 -1.00693 -0.93282 -0.92907 -0.92099 -0.76143 -0.70788 -0.70026 -0.67142 -0.61137 -0.59756 -0.59661 -0.56414 -0.54160 -0.52419 -0.49885 -0.46496 -0.44076 -0.43660 -0.42935 -0.41796 -0.41410 -0.40525 -0.39827 -0.38458 -0.37734 -0.37088 -0.36795 -0.36088 -0.35747 -0.35419 -0.35065 -0.34303 -0.33501 -0.33077 -0.31823 -0.31533 -0.30969 -0.30055 -0.29732 -0.29544 -0.26169 -0.25670 -0.25531 -0.22637 -0.22545 -0.19453 -0.05187 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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 -18.80823 -18.80822 -18.76023 -18.75949 -18.75285 -10.02928 -10.02889 -9.95897 -9.95873 -9.94923 -9.93097 -9.92887 -9.90119 -9.89827 -9.89818 -9.89496 -1.01264 -1.00693 -0.93282 -0.92907 -0.92099 -0.76143 -0.70788 -0.70026 -0.67142 -0.61137 -0.59756 -0.59661 -0.56414 -0.54160 -0.52419 -0.49885 -0.46496 -0.44076 -0.43660 -0.42935 -0.41796 -0.41410 -0.40525 -0.39827 -0.38458 -0.37734 -0.37088 -0.36795 -0.36088 -0.35747 -0.35419 -0.35065 -0.34303 -0.33501 -0.33077 -0.31823 -0.31533 -0.30969 -0.30055 -0.29732 -0.29544 -0.26169 -0.25670 -0.25531 -0.22637 -0.22545 -0.19453 -0.05187 -0.04527 0.03794 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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 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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|35 H 1S|2S|36 H 1S|2S 1.13242 0.85925 0.95191 0.90065 0.98131 1.20195 1.22918 0.15393 0.40756 0.44635 1.13242 0.85924 0.95220 0.90192 0.97851 1.24623 1.18739 0.15231 0.46154 0.39110 1.13240 0.85939 0.94507 0.91241 1.32957 0.96841 1.10903 0.45848 0.18378 0.37725 1.13253 0.85913 0.97644 0.85695 1.30177 1.04257 1.03220 0.44316 0.25028 0.33485 1.13253 0.85913 0.97514 0.86247 1.30713 1.01720 1.05276 0.44518 0.37260 0.21228 1.17434 0.81380 0.72392 0.59464 0.84110 0.88034 0.86910 0.06837 -0.00881 -0.01953 1.17428 0.81409 0.72508 0.65655 0.94316 0.83178 0.89039 0.17305 0.05687 0.13407 1.17424 0.81423 0.72469 0.72251 0.93453 0.91739 0.85523 0.20355 0.21029 0.15403 1.17441 0.81415 0.74235 0.63508 0.95026 0.74573 0.88722 0.22336 0.02623 0.11431 1.17465 0.81382 0.80251 0.27634 0.83212 0.83390 0.76339 0.05569 0.10088 0.14122 1.17465 0.81382 0.80310 0.27504 0.83929 0.72304 0.86692 0.05678 0.17731 0.05228 1.17444 0.81421 0.75096 0.60124 0.74744 0.88727 0.93849 0.02526 0.11497 0.16968 1.17444 0.81422 0.75106 0.60174 0.73614 0.97691 0.86065 0.02203 0.18785 0.09623 1.17437 0.81434 0.74798 0.65749 0.93875 0.83641 0.85378 0.18941 0.13872 0.14724 1.17421 0.81436 0.72610 0.68315 0.87931 0.91098 0.93107 0.14388 0.18828 0.22053 1.17421 0.81436 0.72607 0.68345 0.88247 0.93363 0.90544 0.14854 0.22619 0.18000 0.51069 0.26753 0.50841 0.25249 0.50830 0.24897 0.50984 0.27379 0.50870 0.24811 0.51395 0.26929 0.51504 0.27222 0.51290 0.25895 0.51244 0.25273 0.51311 0.26124 0.51211 0.25131 0.51264 0.28813 0.51432 0.25552 0.51249 0.28653 0.50705 0.27995 0.50864 0.26093 0.50858 0.26118 0.50705 0.27963 0.50876 0.26213 0.50851 0.25924 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 O O O 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 H -0.264491 -0.262866 -0.275786 -0.229878 -0.236429 0.062738 -0.399322 -0.710697 -0.313111 0.205486 0.217768 -0.223956 -0.221274 -0.498500 -0.671884 -0.674365 0.221773 0.239106 0.242729 0.216369 0.243193 0.216755 0.212737 0.228150 0.234825 0.225643 0.236583 0.199224 0.230164 0.200980 0.212999 0.230426 0.230245 0.213311 0.229109 0.232245 0.00000 2.77753098e-02 -2.65418992e-01 2.70635604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0706 -0.6746 0.6879 0.9661 -72.4377 -99.2368 -100.5108 1.2270 -2.0114 8.5502 18.2908 -8.5084 -9.7824 1.2270 -2.0114 8.5502 -15.4304 -21.4110 -20.2584 6.4107 29.2036 -28.5950 4.7556 7.8968 -24.4372 7.7742 -3289.1246 -1838.9147 -545.3263 169.1536 43.6436 73.0981 55.6150 15.5591 -31.6939 -909.1515 -713.2089 -427.8014 -19.2089 -2.7360 49.6032 0 -806.273413 5.947E-9 1.031E-5 13.598736,-6.3257505,-7.2729855,0.9122523,-1.4954171,6.3568293 C01 [X(C11H20O5)] 0.0277753 -0.265419 0.2706356 @ 0.000036691 -0.000021336 -0.000015558 -0.000004182 -0.000015733 0.000002134 0.000008205 0.000002566 -0.000004229 0.000005811 0.000010573 0.000002881 0.000000328 -0.000008331 -0.000025808 0.000016665 0.000005278 -0.000026942 -0.000001773 -0.000018632 0.000003352 0.000000378 0.000012638 0.000032755 -0.000000297 0.000006444 0.000017672 -0.000036275 0.000003262 0.000001563 -0.000013351 0.000024785 0.000020978 -0.000009169 -0.000002547 0.000029357 0.000004456 0.000014646 0.000003914 -0.000006080 -0.000007543 0.000005469 0.000002725 -0.000008432 0.000004718 -0.000002391 0.000010002 0.000013587 -0.000002062 0.000005748 -0.000006802 0.000003231 -0.000003640 -0.000003522 0.000002106 -0.000003472 -0.000001630 0.000001157 -0.000003310 0.000001883 0.000001795 -0.000007500 0.000000164 -0.000002402 0.000002825 -0.000002277 -0.000002899 -0.000006290 -0.000010992 -0.000001792 0.000005685 -0.000004015 0.000004427 -0.000004091 -0.000006764 -0.000003161 -0.000005344 0.000002105 0.000004750 0.000001261 0.000000248 -0.000000824 0.000001712 -0.000007921 -0.000003461 0.000003538 -0.000004644 -0.000004879 0.000003219 -0.000007999 0.000002735 -0.000002454 -0.000003927 -0.000000987 0.000000982 -0.000004789 -0.000002739 0.000001719 -0.000002541 -0.000001797 0.000001383 0.000001668 0.000004093 0.000001350 -0.000003376 0.000000966 -0.000000961 -0.000000711 212.1146999999999 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000030238 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5463.inp" -scrdir="/scratch/" chk=000030238-Freq.chk nprocshared=8 mem=21GB #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 000030238 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 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 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| 0.000225 0.000059 0.095065 0.028583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.0016760974 200 464 200 63 63 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 0 212.1146999999999 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796130 0.000000 4.159268 5.170115 0.000000 2.324190 3.911425 5.693731 0.000000 3.914431 2.322686 4.531651 3.117725 0.000000 2.443609 2.436951 3.849320 2.474405 2.481660 0.000000 2.763721 3.296506 2.391263 3.785279 3.207412 1.562525 0.000000 3.301342 2.725553 4.918690 3.096215 3.747723 1.558136 2.540741 0.000000 3.146713 4.048909 1.471125 4.332796 3.135906 2.635387 1.534431 3.961912 0.000000 1.391775 3.616617 4.526142 1.250744 2.897815 1.544851 2.612646 2.473388 3.239756 0.000000 3.617263 1.390793 4.369726 2.898874 1.252185 1.543915 2.520342 2.577379 3.042819 2.481593 0.000000 1.498976 6.057357 5.391409 2.742955 4.954529 3.826653 4.255455 4.533563 4.451212 2.449120 4.848300 0.000000 6.055286 1.498592 6.078159 4.943039 2.738582 3.822010 4.563184 4.208293 4.992046 4.842434 2.447658 7.237603 0.000000 5.084666 6.217447 1.459480 6.611377 5.198399 5.049558 3.728730 6.267632 2.428949 5.535423 5.343681 6.108675 6.911737 0.000000 2.426791 7.219629 5.437528 4.232533 6.105277 4.855972 4.847469 5.541914 4.864222 3.719136 6.002021 1.524601 8.443414 6.000234 0.000000 7.215737 2.426837 7.122617 6.076409 4.228077 4.850109 5.549284 4.802121 6.186415 5.990004 3.717641 8.433890 1.524466 8.044415 9.638806 0.000000 3.831898 3.104805 2.601604 4.620611 3.616486 2.175828 1.106449 2.712114 2.157430 3.535437 2.786292 5.329333 4.299542 3.974856 5.900382 5.063950 0.000000 2.520592 4.223967 2.572414 4.062472 4.178132 2.174363 1.103904 2.747111 2.148092 2.825813 3.470385 3.930452 5.577023 3.948137 4.270278 6.480256 1.782223 0.000000 4.244561 2.504525 4.995275 4.093917 4.083088 2.194855 2.769266 1.101379 4.215282 3.449173 2.835770 5.562393 3.916727 6.378257 6.486937 4.242299 2.477312 3.093268 0.000000 3.115351 3.808858 4.998991 3.455717 4.614432 2.191450 2.772466 1.104827 4.233210 2.720563 3.524890 4.244884 5.300319 6.388437 5.052875 5.863531 3.049821 2.517781 1.794577 0.000000 3.740798 2.837651 5.902948 2.839371 3.924822 2.205719 3.512232 1.102377 4.815415 2.687728 2.833482 4.738024 4.176507 7.195791 5.927670 4.684771 3.731772 3.763729 1.788342 1.796705 0.000000 2.569064 4.641409 2.126066 3.961605 3.289376 2.911679 2.191573 4.330224 1.109945 2.943785 3.418590 3.644508 5.584899 2.695610 3.998339 6.888816 3.091294 2.513496 4.822110 4.499469 5.065743 0.000000 3.894996 3.677250 2.123549 4.574710 2.567308 2.945978 2.205153 4.339693 1.110042 3.669221 2.753473 5.154016 4.327836 2.686276 5.729679 5.592794 2.526662 3.092385 4.476566 4.846942 5.078851 1.800953 0.000000 2.120972 6.239984 6.235328 2.681076 5.419217 4.107846 4.789609 4.471328 5.256104 2.699706 5.168777 1.105017 7.458015 7.077318 2.202070 8.542411 5.792275 4.427727 5.553993 4.102962 4.473917 4.570917 5.938680 0.000000 2.119621 6.149789 5.708260 2.680354 4.702223 4.156676 4.694592 5.071878 4.641653 2.697506 4.863042 1.104680 7.160516 6.247549 2.202637 8.457338 5.783339 4.591517 6.092911 4.989976 5.174145 3.726532 5.156296 1.789127 0.000000 6.259325 2.120437 5.634469 5.432554 2.703539 4.121823 4.537258 4.778060 4.663419 5.183795 2.713726 7.484797 1.105148 6.297072 8.583113 2.201883 4.225979 5.618413 4.463282 5.819080 4.944287 5.319332 3.826476 7.855095 7.361137 0.000000 6.126626 2.119086 6.662831 4.675300 2.648329 4.135982 5.100452 4.610055 5.434259 4.838535 2.680682 7.139946 1.104580 7.417555 8.446599 2.202232 5.043572 6.094832 4.542150 5.703060 4.374768 5.838630 4.754773 7.314696 6.923895 1.789526 0.000000 4.813924 6.681375 2.135268 6.446534 5.354004 5.267011 4.101698 6.574555 2.721466 5.438266 5.631614 5.608841 7.409063 1.111589 5.369162 8.652939 4.600051 4.212628 6.857971 6.633534 7.437147 2.512421 3.082520 6.648367 5.660723 6.846992 7.779329 0.000000 5.906734 7.048894 2.062536 7.574092 6.226247 5.892865 4.453633 6.974946 3.354148 6.446312 6.276502 6.915061 7.758231 1.101725 6.637599 8.787383 4.549000 4.517456 6.998484 7.001412 7.965483 3.683490 3.675005 7.868166 7.145411 7.122585 8.345856 1.805769 0.000000 5.630750 6.043193 2.135661 6.834850 4.938445 5.279206 4.103407 6.572395 2.720269 5.857416 5.247666 6.686507 6.506356 1.111615 6.757585 7.652632 4.234577 4.576716 6.610510 6.866004 7.437344 3.092153 2.500689 7.649745 6.687665 5.757823 6.995379 1.803992 1.805677 0.000000 3.399449 8.157415 6.482133 4.873626 6.953865 5.840463 5.932601 6.480765 5.907262 4.580043 6.925584 2.163786 9.344419 6.940070 1.105330 10.557943 6.993302 5.369691 7.468349 5.978564 6.756696 4.983638 6.725579 2.551165 2.553005 9.511378 9.261800 6.215765 7.562262 7.683360 0.000000 2.681276 7.358535 5.429515 4.657381 6.556235 4.928817 4.789739 5.371596 5.033519 3.999897 6.256067 2.179357 8.686844 6.144123 1.103362 9.770687 5.750674 4.005364 6.255900 4.693629 5.840041 4.343271 6.012225 2.551910 3.116544 8.863739 8.801073 5.637650 6.655597 7.003431 1.790711 0.000000 2.681787 7.284256 4.818234 4.657570 5.978927 4.971703 4.697533 5.882888 4.390899 3.999786 6.007888 2.178909 8.434759 5.169546 1.103396 9.698437 5.744581 4.188628 6.741159 5.487893 6.393861 3.446184 5.243467 3.115990 2.551008 8.431217 8.480657 4.432815 5.786244 5.940310 1.790683 1.789243 0.000000 8.152684 3.399276 7.908994 6.923259 4.868047 5.835240 6.503019 5.884013 6.989764 6.912172 4.578247 9.334470 2.163538 8.709426 10.561127 1.105329 6.018607 7.478053 5.345373 6.955226 5.730103 7.679059 6.279017 9.468103 9.271658 2.550526 2.552784 9.325146 9.453355 8.202481 11.461494 10.751292 10.580691 0.000000 7.373063 2.682052 6.822064 6.540925 4.670049 4.937485 5.377766 4.785102 6.078896 6.259807 4.009681 8.695359 2.179931 7.790686 9.788938 1.103491 4.698320 6.260617 4.018815 5.766852 4.863957 6.912534 5.546579 8.841214 8.828891 2.552487 3.116745 8.509504 8.423857 7.433690 10.766102 9.819731 9.810942 1.790349 0.000000 7.261870 2.681816 7.694213 5.927383 4.636970 4.950809 5.862385 4.620430 6.689079 5.977936 3.987490 8.401184 2.177705 8.721570 9.670536 1.103290 5.447568 6.693633 4.110075 5.653131 4.286759 7.319879 6.223159 8.365930 8.467886 3.115087 2.548527 9.276220 9.481234 8.428321 10.547176 9.764886 9.854232 1.790468 1.790339 0.000000 C11H20O5 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 0 212.1146999999999 AuxInfo=1/0/N:15,16,8,14,12,13,7,9,10,11,6,4,5,3,1,2/E:(1,2)(5,6)(9,10)(12,13)(15,16)/CRV:9.3,10.3,12.1,13.1/rA:36OOOO1O1CCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s4s6;s2s5s6;s1;s2;s3;s12;s13;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5793726 0.3252857 0.2399470 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= 9316 NPrTT= 46756 LenC2= 8410 LenP2D= 26910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -805.869179681349 -805.988153743798 -0.118974062450 -806.055338517582 -0.067184773784 -805.469879209358 0.585459308224 -806.233572053127 -0.763692843770 -806.271009066720 -0.037437013592 -806.273450583835 -0.002441517115 -806.273563177668 -0.000112593832 -806.273572933638 -0.000009755971 -806.273424446574 0.000148487065 -806.273424378592 0.000000067981 -806.273424708442 -0.000000329850 -806.273424878053 -0.000000169611 -806.273424898503 -0.000000020451 -806.273424899378 -0.000000000874 -806.273424899424 -0.000000000047 -806.273424899396 0.000000000029 -806.273424899 17 8.024706316216e+02 -4.282335802480e+03 1.475590069862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217008. IVT= 141758 IEndB= 141758 NGot= 2818572288 MDV= 2616415481 LenX= 2616415481 LenY= 2616375040 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= 20100 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 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= 8.63D-15 1.00D-09 XBig12= 1.46D+02 2.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 6.81D+01 1.75D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 2.20D-01 4.02D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 6.89D-05 6.97D-04. 54 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 3.72D-09 7.38D-06. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 4.35D-13 4.71D-08. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 1.96D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.913 -3.226 129.644 2.940 -0.438 115.597 228.584 -12.628 200.543 4.698 9.281 214.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.400S Mon May 1 21:14:58 2017 -18.80822 -18.80821 -18.76019 -18.75948 -18.75286 -10.02926 -10.02889 -9.95898 -9.95873 -9.94924 -9.93097 -9.92887 -9.90120 -9.89827 -9.89818 -9.89498 -1.01263 -1.00692 -0.93280 -0.92906 -0.92100 -0.76144 -0.70788 -0.70026 -0.67142 -0.61137 -0.59755 -0.59661 -0.56414 -0.54160 -0.52419 -0.49885 -0.46496 -0.44075 -0.43660 -0.42935 -0.41796 -0.41410 -0.40524 -0.39827 -0.38458 -0.37733 -0.37088 -0.36795 -0.36088 -0.35746 -0.35418 -0.35065 -0.34303 -0.33501 -0.33077 -0.31822 -0.31532 -0.30968 -0.30054 -0.29731 -0.29543 -0.26169 -0.25670 -0.25531 -0.22635 -0.22544 -0.19454 -0.05186 -0.04526 0.03795 0.05526 0.06145 0.08082 0.08391 0.09491 0.10135 0.10498 0.11508 0.12277 0.13416 0.13573 0.14151 0.14702 0.15527 0.15789 0.16125 0.16472 0.16572 0.17163 0.17555 0.18023 0.18193 0.18465 0.18730 0.18828 0.18895 0.19669 0.19941 0.21571 0.23213 0.23504 0.24295 0.24698 0.24965 0.26085 0.26604 0.26922 0.27041 0.27508 0.27869 0.28134 0.28589 0.29952 0.30915 0.32006 0.32718 0.33772 0.34951 0.35002 0.36388 0.36741 0.38030 0.39228 0.41994 0.42745 0.43130 0.44922 0.45927 0.47438 0.48486 0.49767 0.51924 0.52279 0.53408 0.56071 0.57333 0.58503 0.61327 0.68899 0.72429 0.75136 0.76347 0.77891 0.78529 0.79644 0.80881 0.82765 0.85495 0.85827 0.86579 0.87532 0.89116 0.90476 0.92894 0.93623 0.94228 0.95482 0.98220 1.00042 1.01752 1.03482 1.04311 1.04680 1.05737 1.06431 1.06818 1.07153 1.07994 1.08120 1.09131 1.09833 1.11250 1.12219 1.15161 1.17671 1.19978 1.22985 1.24789 1.25936 1.27619 1.33671 1.37189 1.49465 1.69719 1.70674 1.74077 1.77582 1.78793 22.39039 22.48315 22.48934 22.49732 22.51682 22.57247 22.61322 22.61578 22.62866 22.66792 22.69044 41.50853 41.51678 41.53282 41.57005 41.58258 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 O O O 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 H -0.264549 -0.262990 -0.275782 -0.229947 -0.236607 0.062009 -0.399379 -0.710699 -0.312927 0.205826 0.218423 -0.223966 -0.221327 -0.498521 -0.671766 -0.674286 0.221840 0.239162 0.242763 0.216390 0.243249 0.216729 0.212645 0.228132 0.234831 0.225603 0.236576 0.199234 0.230185 0.200972 0.212957 0.230400 0.230227 0.213289 0.229083 0.232221 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 O O O O O C C C C C C C C C C C -0.264549 -0.262990 -0.275782 -0.229947 -0.236607 0.062009 0.061623 -0.008297 0.116446 0.205826 0.218423 0.238997 0.240852 0.131870 0.001818 0.000307 0.00000 -6.12273841e-02 2.50062103e-01 2.80088445e-01 1.64912505e+02 -3.22582659e+00 1.29643864e+02 2.94031673e+00 -4.38477574e-01 1.15596764e+02 -20.6016 -4.9300 -0.0005 0.0002 0.0007 4.8145 9.6494 19.0042 37.3017 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 -18.9318 16.6263 37.1039 45.6932 53.1407 60.0723 87.5203 101.8710 112.3784 135.7103 141.0424 156.3097 195.3253 220.7574 222.2721 237.8622 239.1621 254.2245 265.3963 280.0298 290.8407 306.9850 326.9105 365.3875 386.2133 436.4658 499.4757 575.1671 633.2980 716.6730 730.5052 793.5565 797.4308 798.1676 800.3333 812.9893 841.8885 889.6010 901.9747 946.3487 1020.1385 1021.5679 1035.4599 1046.7637 1069.9642 1075.1716 1105.8899 1112.2518 1113.4402 1115.5663 1134.8021 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