Gaussian 09 GINC-KIMIK2077 CBGUSER 000133472 EM64L-G09RevD.01 3-Oct-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 282.1415999999998 0 1 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7072.inp" -scrdir="/scratch/" chk=000133472.chk nprocshared=4 mem=3GB #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 000133472 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 10 11 11 12 12 14 14 14 15 15 16 17 20 21 21 21 16 20 13 18 33 19 34 18 19 20 9 13 24 11 15 13 14 22 23 12 25 16 19 18 26 27 17 28 17 29 21 30 31 32 1.3873 1.4173 1.2149 1.3753 0.9958 1.381 0.9966 1.2084 1.2118 1.1981 1.4328 1.4106 1.0226 1.4045 1.4143 1.5183 1.5275 1.1109 1.1166 1.4047 1.0945 1.4062 1.4756 1.4981 1.1203 1.1145 1.388 1.0999 1.4044 1.0915 1.4804 1.1093 1.1001 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 19 9 9 13 8 8 11 13 13 13 14 14 22 9 9 12 11 11 16 2 2 8 10 10 10 18 18 26 9 9 17 1 1 12 15 15 16 3 3 5 4 4 6 1 1 7 20 20 20 30 30 31 1 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 33 34 13 24 24 11 15 15 14 22 23 22 23 23 12 25 25 16 19 19 8 10 10 18 26 27 26 27 27 17 28 28 12 17 17 16 29 29 5 14 14 6 12 12 7 21 21 30 31 32 31 32 32 120.3699 112.7905 111.8608 125.695 115.2445 119.0578 117.3703 122.3663 120.2633 110.2867 111.363 110.0583 110.0116 109.7963 105.2083 120.3111 121.2234 118.4654 118.4316 120.3032 121.2633 122.547 124.0197 113.4318 110.9385 110.6553 111.3016 109.6659 110.629 103.4087 119.8192 120.214 119.9664 120.9464 117.1606 121.6566 119.5171 121.112 119.3709 120.0139 109.6572 130.3282 118.4541 111.1699 130.3757 120.6238 106.9527 132.3952 109.1977 111.5431 112.7427 107.9376 106.371 108.8129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 33 33 34 34 13 13 24 24 9 9 24 24 8 8 15 15 8 8 11 11 14 14 22 22 23 23 13 13 13 22 22 22 23 23 23 9 9 25 25 11 11 19 19 11 11 16 16 10 10 26 26 27 27 9 9 28 28 1 1 12 12 1 1 1 7 7 7 1 1 1 1 3 3 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 20 20 18 18 19 19 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 18 18 18 18 18 18 17 17 17 17 17 17 17 17 21 21 21 21 21 21 12 17 7 21 5 14 6 12 11 15 11 15 2 10 2 10 12 25 12 25 17 28 17 28 2 8 2 8 2 8 18 26 27 18 26 27 18 26 27 16 19 16 19 1 17 1 17 4 6 4 6 3 5 3 5 3 5 16 29 16 29 15 29 15 29 30 31 32 30 31 32 -74.3406 111.1554 -16.6575 165.048 -0.7618 178.9603 0.5 -179.6962 -177.6239 2.53 1.7662 -178.0799 0.1878 179.7485 -179.1811 0.3796 -179.6604 0.4694 0.1891 -179.681 179.4412 -0.3478 -0.4006 179.8104 -7.2961 173.1506 -129.7314 50.7154 113.993 -65.5603 164.6334 42.6735 -71.7192 -72.1404 165.8997 51.507 43.1885 -78.7714 166.8359 0.101 -179.3951 179.9747 0.4786 -174.4417 -0.1873 5.0493 179.3037 5.2981 -174.9283 -174.1834 5.5902 167.8474 -12.4683 -69.6169 110.0674 43.8156 -136.5001 0.3149 -179.799 -179.8956 -0.0095 174.4406 -5.4475 -0.0216 -179.9097 -90.2191 150.5671 27.7873 91.7683 -27.4454 -150.2253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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= 11628 NPrTT= 60511 LenC2= 9129 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.42D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00128 0.00202 0.00700 0.00996 0.01262 0.01404 0.01531 0.01561 0.01698 0.01778 0.01889 0.01943 0.01972 0.02014 0.02028 0.02032 0.02069 0.02117 0.02160 0.03597 0.03800 0.03951 0.04228 0.04620 0.05185 0.05443 0.05737 0.06707 0.07419 0.07860 0.09151 0.09463 0.12776 0.13080 0.15262 0.15994 0.16001 0.16002 0.16006 0.16037 0.16109 0.16290 0.16878 0.21512 0.21880 0.21969 0.22440 0.23184 0.23699 0.24615 0.24704 0.24868 0.24997 0.25006 0.25033 0.25049 0.25359 0.26493 0.27201 0.29878 0.30688 0.31400 0.31692 0.31968 0.32186 0.32509 0.32657 0.32965 0.33420 0.33547 0.33719 0.34317 0.34473 0.34661 0.35128 0.37462 0.40946 0.41525 0.41781 0.42630 0.43928 0.44387 0.44660 0.46370 0.46927 0.47915 0.48399 0.48481 0.49894 0.51908 0.54266 0.85701 0.98465 1.00074 1.04602 RFO step: Lambda=-6.32127383D-08. 1 2 3 0.00146479 0.00000144 0.00000000 0.00000093 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 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 2.67679 2.71629 2.39443 2.64633 1.88194 2.66019 1.87915 2.36573 2.37096 2.34322 2.69114 2.63577 1.93344 2.67051 2.68810 2.89943 2.90598 2.09102 2.09451 2.67747 2.06884 2.69357 2.80827 2.85994 2.09491 2.08560 2.65845 2.06189 2.66049 2.06698 2.84248 2.08804 2.07797 2.08188 2.08222 1.90773 1.88941 2.24440 2.01330 2.02538 2.04988 2.14854 2.08476 1.94020 1.94228 1.89381 1.93431 1.89432 1.85590 2.12136 2.10766 2.05414 2.06525 2.08810 2.12920 2.15791 2.13605 1.98881 1.95627 1.89600 1.96047 1.89407 1.90707 1.84556 2.08146 2.08607 2.11563 2.14252 2.04200 2.09682 2.11655 2.10148 2.06515 2.12959 1.93904 2.21439 2.10440 1.95469 2.22396 2.13828 1.90336 2.24151 1.87955 1.92150 1.93835 1.90808 1.88294 1.93205 -1.14749 2.05946 -0.21029 2.93914 -0.02390 3.09982 0.01828 -3.13956 -3.11931 0.02022 0.00551 -3.13814 -0.02692 3.08430 3.13154 -0.04043 -3.13744 0.01166 0.00614 -3.12795 3.12959 -0.00374 -0.01410 3.13576 -0.47346 2.69807 -2.63867 0.53286 1.60839 -1.50326 2.77009 0.67730 -1.35802 -1.34337 2.84703 0.81171 0.68854 -1.40424 2.84362 0.00999 -3.09402 -3.13889 0.04029 -3.09250 -0.01824 0.01058 3.08484 -0.04278 3.08119 3.13781 -0.02139 2.87993 -0.28061 -1.30935 1.81330 0.69514 -2.46540 0.00587 -3.13155 3.13906 0.00164 3.08858 -0.05710 0.01054 -3.13514 -1.35950 2.84475 0.69857 1.79053 -0.28840 -2.43458 -0.00010 0.00004 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00007 -0.00005 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00003 0.00006 0.00000 0.00001 0.00001 0.00010 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00014 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00009 0.00008 0.00004 -0.00012 0.00000 0.00002 -0.00002 0.00005 -0.00018 -0.00002 0.00006 0.00001 0.00007 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00005 0.00008 -0.00012 0.00005 0.00004 0.00007 -0.00008 -0.00016 0.00008 -0.00001 0.00004 -0.00003 0.00004 0.00002 -0.00006 0.00005 0.00001 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0.00000 0.00008 0.00008 -0.00002 -0.00002 0.00092 0.00087 0.00091 0.00123 0.00118 0.00123 -0.00018 -0.00001 -0.00003 0.00011 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00009 -0.00007 0.00004 0.00000 0.00001 0.00002 0.00013 -0.00010 -0.00002 0.00000 -0.00008 0.00001 0.00001 0.00003 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00003 -0.00013 -0.00008 0.00009 0.00008 -0.00016 0.00001 0.00003 -0.00005 0.00002 -0.00021 -0.00003 0.00006 0.00006 0.00011 0.00000 0.00002 -0.00001 0.00011 0.00001 -0.00012 0.00007 0.00007 -0.00013 0.00000 0.00009 0.00008 -0.00009 -0.00021 0.00013 0.00000 0.00004 -0.00005 0.00002 0.00012 -0.00013 0.00007 -0.00001 -0.00006 -0.00005 -0.00007 0.00012 0.00007 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00008 -0.00013 -0.00013 0.00013 0.00003 0.00003 0.00033 0.00019 -0.00003 -0.00007 0.00013 -0.00003 0.00003 -0.00002 -0.00047 -0.00038 -0.00042 -0.00033 -0.00019 0.00006 -0.00025 0.00000 0.00003 -0.00007 -0.00005 -0.00016 0.00001 0.00003 0.00010 0.00012 0.00100 0.00075 0.00106 0.00081 0.00106 0.00082 -0.00201 -0.00196 -0.00222 -0.00223 -0.00218 -0.00244 -0.00202 -0.00197 -0.00223 -0.00005 -0.00006 0.00006 0.00004 -0.00004 0.00011 -0.00002 0.00012 -0.00063 -0.00069 -0.00065 -0.00071 0.00146 0.00130 0.00151 0.00135 0.00151 0.00134 -0.00004 -0.00007 -0.00007 -0.00009 0.00007 0.00010 -0.00006 -0.00004 0.00216 0.00203 0.00218 0.00212 0.00199 0.00213 2.67661 2.71628 2.39440 2.64644 1.88195 2.66017 1.87915 2.36573 2.37097 2.34331 2.69107 2.63581 1.93344 2.67052 2.68813 2.89956 2.90588 2.09100 2.09451 2.67739 2.06886 2.69357 2.80830 2.86005 2.09490 2.08559 2.65844 2.06188 2.66050 2.06700 2.84252 2.08802 2.07794 2.08189 2.08219 1.90760 1.88933 2.24448 2.01338 2.02522 2.04990 2.14857 2.08471 1.94022 1.94207 1.89377 1.93438 1.89438 1.85602 2.12136 2.10768 2.05412 2.06536 2.08811 2.12908 2.15798 2.13611 1.98868 1.95627 1.89609 1.96055 1.89398 1.90686 1.84568 2.08146 2.08611 2.11558 2.14254 2.04212 2.09668 2.11662 2.10147 2.06509 2.12955 1.93897 2.21451 2.10447 1.95466 2.22392 2.13828 1.90334 2.24153 1.87964 1.92137 1.93822 1.90821 1.88297 1.93208 -1.14716 2.05965 -0.21032 2.93907 -0.02377 3.09980 0.01831 -3.13959 -3.11978 0.01984 0.00509 -3.13847 -0.02711 3.08436 3.13129 -0.04042 -3.13740 0.01159 0.00608 -3.12811 3.12960 -0.00371 -0.01400 3.13588 -0.47246 2.69883 -2.63762 0.53367 1.60945 -1.50245 2.76807 0.67534 -1.36024 -1.34560 2.84485 0.80927 0.68652 -1.40621 2.84139 0.00995 -3.09408 -3.13883 0.04033 -3.09254 -0.01814 0.01056 3.08496 -0.04342 3.08050 3.13716 -0.02211 2.88139 -0.27931 -1.30783 1.81465 0.69665 -2.46405 0.00583 -3.13162 3.13899 0.00154 3.08865 -0.05700 0.01048 -3.13517 -1.35734 2.84678 0.70075 1.79265 -0.28642 -2.43245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.008866 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.856679e-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 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 10 11 11 12 12 14 14 14 15 15 16 17 20 21 21 21 16 20 13 18 33 19 34 18 19 20 9 13 24 11 15 13 14 22 23 12 25 16 19 18 26 27 17 28 17 29 21 30 31 32 1.4165 1.4374 1.2671 1.4004 0.9959 1.4077 0.9944 1.2519 1.2547 1.24 1.4241 1.3948 1.0231 1.4132 1.4225 1.5343 1.5378 1.1065 1.1084 1.4169 1.0948 1.4254 1.4861 1.5134 1.1086 1.1037 1.4068 1.0911 1.4079 1.0938 1.5042 1.1049 1.0996 1.1017 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 18 19 9 9 13 8 8 11 13 13 13 14 14 22 9 9 12 11 11 16 2 2 8 10 10 10 18 18 26 9 9 17 1 1 12 15 15 16 3 3 5 4 4 6 1 1 7 20 20 20 30 30 31 1 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 33 34 13 24 24 11 15 15 14 22 23 22 23 23 12 25 25 16 19 19 8 10 10 18 26 27 26 27 27 17 28 28 12 17 17 16 29 29 5 14 14 6 12 12 7 21 21 30 31 32 31 32 32 119.3024 109.3051 108.2553 128.5945 115.3536 116.0456 117.4497 123.1022 119.448 111.1651 111.2844 108.5072 110.8281 108.5364 106.3353 121.545 120.7603 117.6934 118.33 119.639 121.9944 123.6392 122.3864 113.9506 112.0859 108.6328 112.3267 108.5221 109.2672 105.7425 119.2587 119.5231 121.2164 122.7571 116.9982 120.1387 121.2694 120.406 118.3242 122.0167 111.0989 126.8753 120.5732 111.9955 127.4237 122.5146 109.0543 128.4293 107.6904 110.094 111.0591 109.3252 107.8845 110.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 33 33 34 34 13 13 24 24 9 9 24 24 8 8 15 15 8 8 11 11 14 14 22 22 23 23 13 13 13 22 22 22 23 23 23 9 9 25 25 11 11 19 19 11 11 16 16 10 10 26 26 27 27 9 9 28 28 1 1 12 12 1 1 1 7 7 1 1 1 1 3 3 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 16 16 20 20 18 18 19 19 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 18 18 18 18 18 18 17 17 17 17 17 17 17 17 21 21 21 21 21 12 17 7 21 5 14 6 12 11 15 11 15 2 10 2 10 12 25 12 25 17 28 17 28 2 8 2 8 2 8 18 26 27 18 26 27 18 26 27 16 19 16 19 1 17 1 17 4 6 4 6 3 5 3 5 3 5 16 29 16 29 15 29 15 29 30 31 32 30 31 -65.7463 117.9983 -12.049 168.4003 -1.3692 177.6067 1.0472 -179.8838 -178.7235 1.1586 0.3159 -179.8021 -1.5424 176.7176 179.4238 -2.3162 -179.7618 0.6683 0.3516 -179.2182 179.3126 -0.2143 -0.8076 179.6655 -27.1272 154.5883 -151.1849 30.5306 92.1539 -86.1306 158.7143 38.8066 -77.8086 -76.9693 163.123 46.5078 39.4506 -80.4572 162.9277 0.5726 -177.2742 -179.8449 2.3083 -177.187 -1.0452 0.6063 176.7481 -2.4513 176.5394 179.7835 -1.2258 165.0076 -16.0779 -75.02 103.8945 39.8287 -141.2569 0.3363 -179.4248 179.8548 0.0938 176.9628 -3.2713 0.604 -179.6301 -77.8938 162.992 40.0253 102.5899 -16.5243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1415999999998 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.432601 0.000000 11.343286 4.998562 0.000000 4.242575 6.951469 10.823770 0.000000 10.751203 4.953430 2.239238 9.525554 0.000000 2.796982 7.709133 12.157955 2.229484 11.129311 0.000000 2.274675 7.267375 11.970010 4.675768 11.498245 3.153895 0.000000 5.598566 2.304282 6.082432 4.897603 5.225185 6.076734 6.329906 0.000000 4.166538 2.903538 7.368910 4.089533 6.626700 4.866956 5.010053 1.432769 0.000000 7.959917 2.417705 3.688890 7.140669 2.881559 8.504635 8.635837 2.449178 3.829004 0.000000 3.693535 4.289783 8.505177 2.686630 7.520919 3.656597 4.452762 2.424018 1.404531 4.849146 0.000000 2.430695 5.268904 9.781556 2.357218 8.885106 2.441830 3.321829 3.722956 2.436672 6.171686 1.404702 0.000000 6.544074 1.214894 4.847336 6.300247 4.332625 7.372892 7.303686 1.410603 2.530039 1.518323 3.760638 4.960021 0.000000 9.005720 2.764881 2.349846 8.600409 2.459151 9.835571 9.669909 3.770425 5.022886 1.527456 6.192129 7.443293 2.499325 0.000000 3.654634 2.781644 7.713598 4.971713 7.321861 5.168852 4.650681 2.494523 1.414306 4.512207 2.444421 2.826268 3.013775 5.394805 0.000000 1.387260 5.173012 10.015523 3.673649 9.387356 3.005104 2.752884 4.215072 2.783181 6.587865 2.414866 1.406219 5.192846 7.670110 2.412365 0.000000 2.382341 4.111628 9.081429 4.806981 8.699461 4.405658 3.590336 3.751603 2.424656 5.891600 2.812363 2.454130 4.399931 6.773851 1.387960 1.404401 0.000000 10.350586 4.211847 1.375296 9.565498 1.208377 10.990039 11.040343 4.932833 6.281182 2.492548 7.335125 8.651893 3.812170 1.498068 6.788796 8.998815 8.174442 0.000000 2.888281 6.676501 10.998660 1.381049 9.927437 1.211827 3.448684 4.921161 3.788296 7.330065 2.498440 1.475571 6.250936 8.690300 4.301780 2.511667 3.807629 9.811438 0.000000 1.417278 7.408606 12.257557 4.590936 11.711031 2.768437 1.198116 6.498708 5.094108 8.870957 4.494843 3.185158 7.486648 9.925430 4.655578 2.433362 3.419636 11.288976 3.236939 0.000000 2.328894 8.702644 13.605009 5.390008 13.014081 3.252117 2.453318 7.812506 6.391668 10.204945 5.720731 4.338529 8.809845 11.267606 5.926057 3.635491 4.620204 12.620749 4.079307 1.480381 0.000000 8.213342 3.192215 4.001342 7.003586 3.083121 8.494181 8.636388 2.686966 4.077402 1.110918 4.907193 6.266669 2.183647 2.174543 4.936612 6.827362 6.271755 2.849481 7.311991 8.991004 10.368998 0.000000 8.239414 3.103958 3.964102 7.090683 2.577869 8.603214 9.106950 2.777502 4.144368 1.116598 5.003601 6.350480 2.171411 2.176046 4.959624 6.882307 6.298912 2.622262 7.409494 9.235400 10.499529 1.769673 0.000000 6.086361 3.199439 6.231751 4.594326 5.063995 6.103336 6.716884 1.022578 2.085231 2.560193 2.535396 3.937343 2.106334 4.052459 3.374452 4.718788 4.509265 4.985480 4.902004 6.916279 8.209243 2.493738 2.660531 0.000000 4.576804 4.835037 8.539503 2.289642 7.322036 3.897249 5.169519 2.652043 2.182770 4.855503 1.094525 2.153320 4.061873 6.314075 3.444196 3.401978 3.906814 7.295851 2.689069 5.262850 6.426326 4.749939 4.873656 2.315483 0.000000 8.851111 2.464792 2.702521 8.875870 3.112690 9.943586 9.699410 4.012579 5.089604 2.189872 6.361626 7.514697 2.632452 1.120332 5.218182 7.574233 6.553907 2.151509 8.837327 9.857078 11.142820 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85936 0.94190 0.89448 1.01959 1.26902 1.17520 0.18060 0.45618 0.36595 1.13241 0.85927 0.96911 0.84306 1.32734 1.07036 1.02445 0.43579 0.19837 0.36329 1.13231 0.85943 0.95082 0.87695 0.99289 1.21343 1.25993 0.19389 0.42761 0.50750 1.13229 0.85947 0.94643 0.88308 1.20246 0.99952 1.26815 0.42444 0.22197 0.51803 1.13245 0.85924 0.97424 0.82988 1.30236 1.08364 1.02629 0.43704 0.21505 0.35177 1.13243 0.85922 0.96951 0.84659 1.07554 1.31113 1.02910 0.18708 0.44835 0.36904 1.13245 0.85919 0.97668 0.83004 1.28420 1.01801 1.11016 0.38647 0.35386 0.21831 1.15915 0.83109 0.82094 0.76769 0.96194 0.98949 1.16235 0.12032 0.19453 0.47917 1.17436 0.81405 0.76361 0.30021 0.82405 0.94293 0.81742 -0.09458 -0.27170 0.18736 1.17420 0.81419 0.71915 0.67767 0.86026 0.90421 0.93432 0.09680 0.15670 0.23800 1.17430 0.81394 0.74417 0.61482 0.91425 0.94538 0.78069 0.18169 0.17330 0.23853 1.17424 0.81388 0.75109 0.42217 0.91422 0.90242 0.83577 -0.15133 -0.06694 0.22776 1.17450 0.81405 0.79035 0.24339 0.89615 0.86371 0.74214 0.05004 0.04104 0.14508 1.17420 0.81423 0.72423 0.64155 0.84591 0.90627 0.94857 0.05533 0.11943 0.24668 1.17435 0.81402 0.75424 0.55907 0.95969 0.91988 0.75065 0.06111 0.10483 0.21999 1.17437 0.81385 0.77178 0.32225 0.79020 0.93843 0.82715 -0.03389 -0.04639 0.16901 1.17434 0.81401 0.75287 0.55323 0.92486 0.93928 0.77338 0.04521 0.16050 0.23814 1.17461 0.81394 0.80995 0.21113 0.88121 0.84891 0.73019 0.09381 0.09385 0.16550 1.17453 0.81380 0.80563 0.19174 0.90052 0.83931 0.74625 0.12408 0.11148 0.16162 1.17466 0.81390 0.81752 0.20017 0.89052 0.71815 0.83710 0.08135 0.13311 0.06896 1.17413 0.81434 0.72720 0.71110 0.87515 0.94748 0.93962 0.14939 0.23107 0.20514 0.50664 0.24654 0.50013 0.22881 0.49605 0.18907 0.50978 0.21155 0.49399 0.21889 0.50079 0.23162 0.49970 0.18491 0.51145 0.22894 0.49637 0.22346 0.50589 0.25688 0.50413 0.23886 0.47109 0.15135 0.46812 0.14344 -1.3394 2.2175 0.4795 2.6346 -107.2665 -114.2237 -126.8828 2.2201 10.7945 -5.3267 8.8578 1.9006 -10.7584 2.2201 10.7945 -5.3267 -78.2893 48.5490 23.4008 83.9168 -30.7030 15.7267 -27.2407 13.5686 0.2247 -1.5301 -9863.6714 -1071.0432 -301.0022 188.4936 374.0270 262.0635 -23.6194 226.4491 -4.4232 -2354.9239 -2185.9052 -265.6419 -120.0371 71.6844 71.8227 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 0 282.1415999999998 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.618117 0.000000 11.533582 5.114630 0.000000 4.369058 7.056593 10.739976 0.000000 10.858250 4.855733 2.321031 9.598424 0.000000 2.826603 7.851693 12.204986 2.313555 11.215672 0.000000 2.349414 7.494157 12.019676 4.448988 11.596821 3.051433 0.000000 5.670350 2.347120 6.116193 4.905236 5.284076 6.116486 6.350235 0.000000 4.246885 2.985766 7.428973 4.126822 6.664521 4.917640 5.056710 1.424092 0.000000 8.065814 2.458092 3.751236 7.091786 2.893567 8.530589 8.711306 2.457041 3.842674 0.000000 3.761076 4.376957 8.514466 2.715534 7.586668 3.695517 4.390047 2.424972 1.413174 4.841893 0.000000 2.494608 5.396083 9.836346 2.399390 8.959172 2.459415 3.244046 3.742746 2.469733 6.193910 1.416856 0.000000 6.653693 1.267079 4.933197 6.299008 4.319504 7.423152 7.401262 1.394791 2.540003 1.534311 3.764467 4.997891 0.000000 9.139012 2.851868 2.403609 8.502033 2.476185 9.848235 9.697196 3.746540 5.030592 1.537778 6.157662 7.454982 2.534295 0.000000 3.715431 2.903289 7.879535 5.022303 7.348469 5.208416 4.797009 2.502830 1.422483 4.580937 2.448897 2.853948 3.072798 5.503007 0.000000 1.416496 5.332479 10.163173 3.739710 9.466010 3.011344 2.813721 4.255761 2.833068 6.661748 2.440477 1.425374 5.271683 7.763821 2.453009 0.000000 2.408150 4.260659 9.273214 4.850397 8.741902 4.412683 3.762035 3.767879 2.441033 5.971369 2.804876 2.455392 4.474744 6.902923 1.406789 1.407873 0.000000 10.504356 4.226993 1.400380 9.556367 1.251889 11.059490 11.114039 4.975127 6.331043 2.530869 7.370170 8.717499 3.851354 1.513416 6.891228 9.116568 8.297910 0.000000 2.980014 6.796905 10.996614 1.407711 9.991071 1.254660 3.302058 4.931474 3.819009 7.318493 2.509665 1.486071 6.270731 8.657212 4.338839 2.546509 3.828737 9.843071 0.000000 1.437401 7.599697 12.368772 4.578971 11.810989 2.759575 1.239979 6.541667 5.152267 8.955720 4.504770 3.183217 7.581120 9.996564 4.740892 2.462837 3.497694 11.396423 3.237886 0.000000 2.395904 8.934496 13.795554 5.552890 13.179544 3.371440 2.473589 7.929376 6.520813 10.352756 5.835712 4.449434 8.962950 11.412912 6.043719 3.723090 4.714253 12.801564 4.229981 1.504174 0.000000 8.220356 3.313243 4.085542 6.705218 3.191713 8.356341 8.640644 2.585487 3.993159 1.106519 4.736967 6.138889 2.193411 2.190706 4.976245 6.804146 6.305689 2.938275 7.112723 8.990436 10.415984 0.000000 8.402267 2.985361 3.991253 7.305628 2.508671 8.782928 9.270971 2.926213 4.251506 1.108365 5.172193 6.513933 2.159211 2.162620 5.005828 7.017763 6.364548 2.615832 7.580527 9.398399 10.732767 1.772779 0.000000 6.156554 3.221631 6.181125 4.581596 5.147600 6.139800 6.685078 1.023130 2.079096 2.514140 2.535139 3.950407 2.060445 3.946468 3.382742 4.754274 4.520081 4.987646 4.899280 6.940086 8.322711 2.238386 2.889817 0.000000 4.642863 4.900205 8.479868 2.287087 7.402612 3.934459 5.041794 2.649355 2.185899 4.813810 1.094785 2.155876 4.041540 6.219703 3.448446 3.423011 3.899462 7.298064 2.680383 5.249809 6.536751 4.490257 5.086526 2.310773 0.000000 8.994578 2.409229 2.778003 8.876091 3.075880 10.005312 9.704547 3.980765 5.092922 2.164034 6.362375 7.561231 2.605925 1.108576 5.284063 7.673289 6.657412 2.141332 8.866500 9.921129 11.295173 3.078216 2.622745 4.424047 6.599420 0.000000 9.266758 3.240618 2.524721 8.640056 3.259835 9.975063 9.568730 4.040208 5.252995 2.207324 6.339309 7.604913 2.962725 1.103653 5.708959 7.906493 7.065807 2.147272 8.793351 9.992844 11.448941 2.486612 3.087239 4.223416 6.400468 1.763771 0.000000 4.589038 2.187299 7.280800 6.077917 6.936829 6.285656 5.670065 2.748710 2.177986 4.307510 3.435267 3.945014 2.783536 4.982383 1.091106 3.445444 2.181884 6.385281 5.429684 5.618361 6.878717 4.901676 4.755862 3.753173 4.349732 4.578765 5.211401 0.000000 2.588005 4.713184 9.792986 5.829438 9.401093 5.082651 4.033171 4.670653 3.438562 6.701050 3.898495 3.435571 5.171267 7.482596 2.175555 2.154012 1.093799 8.895080 4.697549 3.632486 4.653794 7.140056 7.097122 5.500941 4.992943 7.097421 7.632807 2.525897 0.000000 2.772463 9.338680 14.140450 5.170991 13.357661 2.867007 3.051712 8.129728 6.744830 10.580028 5.887988 4.471200 9.253283 11.743171 6.441710 4.012656 5.177009 13.075470 3.936778 2.119793 1.104941 10.592156 10.880048 8.420862 6.462241 11.685212 11.837607 7.355334 5.268641 0.000000 3.335259 9.675491 14.461191 6.205859 13.954637 4.073752 2.668943 8.684941 7.298555 11.093425 6.607519 5.251200 9.711359 12.103679 6.826161 4.576484 5.519458 13.520284 4.962592 2.146673 1.099616 11.111857 11.544790 9.062688 7.269611 12.003121 12.056439 7.634035 5.416023 1.798392 0.000000 2.525318 8.957717 13.951359 6.270593 13.346096 4.122133 3.263744 8.185523 6.761515 10.559787 6.245956 4.900258 9.116099 11.573257 6.093995 3.937215 4.700949 12.964064 4.893831 2.160358 1.101682 10.734235 10.894784 8.677476 7.047752 11.354814 11.665249 6.823497 4.423140 1.783888 1.810858 0.000000 12.401274 5.985970 0.995878 11.452503 2.396532 12.992840 12.930843 6.911285 8.256635 4.482224 9.303616 10.649559 5.760091 3.271358 8.752992 11.022151 10.154251 1.968489 11.772436 13.262753 14.682302 4.759133 4.542062 6.904426 9.209129 3.644085 3.482081 8.167202 10.688627 14.993214 15.368837 14.837039 0.000000 4.886768 8.049944 11.647619 0.994404 10.459299 2.361364 4.804307 5.883836 5.118868 8.021815 3.706689 3.251479 7.277965 9.442975 5.975270 4.488029 5.698999 10.459337 1.961501 4.915293 5.688664 7.586921 8.207426 5.511277 3.247219 9.846355 9.571455 7.041867 6.625908 5.155401 6.266878 6.480010 12.339463 0.000000 0.8865516 0.0950516 0.0887021 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= 217 217 217 217 218 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 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= 11628 NPrTT= 60511 LenC2= 9092 LenP2D= 28902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1082.72403717399 -1082.54958523192 0.174451942075 -1083.06090878347 -0.511323551555 -1083.10383675255 -0.042927969072 -1083.22660449756 -0.122767745017 -1083.23288641715 -0.006281919585 -1083.23378901607 -0.000902598925 -1083.23392805384 -0.000139037765 -1083.23393790065 -0.000009846808 -1083.23399302433 -0.000055123679 -1083.23399178433 0.000001239992 -1083.23399353479 -0.000001750457 -1083.23399353048 0.000000004306 -1083.23399356159 -0.000000031108 -1083.23399356341 -0.000000001816 -1083.23399356358 -0.000000000168 -1083.23399356361 -0.000000000033 -1083.23399356360 0.000000000011 -1083.23399356 18 1.079474145787e+03 -5.694138472824e+03 1.953296712216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26966190e-01 8.72435551e-01 1.88636702e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006228904 -0.002822463 0.018491598 -0.002836573 -0.069865592 0.015754065 -0.018508190 -0.024060340 -0.007403453 -0.018722909 0.025324048 -0.001658052 0.001246471 0.067428605 0.020381307 0.066993026 -0.019631759 -0.000135578 -0.011923346 0.001045580 -0.068055951 0.004628699 -0.006967063 0.001243044 -0.014888130 0.007166067 -0.001446148 -0.004241987 0.009294040 0.001887484 -0.004548979 0.004460263 -0.001234798 0.000942571 0.001911316 -0.002003284 0.010042330 0.071633130 -0.016292538 0.008090081 -0.009956830 -0.000153301 -0.015057177 -0.012786806 0.001223985 -0.003229460 -0.009412115 0.002594569 0.008169496 0.002112899 -0.000115448 -0.000309337 -0.048656632 -0.015245303 -0.044782955 0.011071367 0.000503300 0.010598350 -0.002335494 0.054291959 0.024047605 -0.001142179 0.002832692 0.001835390 -0.001727282 0.001748550 0.000556956 -0.004102138 -0.002998723 -0.003224334 -0.000767472 0.000054838 0.000025067 -0.000419458 0.000172253 -0.001168378 0.007233219 -0.004230952 -0.002449394 0.005077469 0.004717338 0.004396333 0.006345737 -0.000921616 0.001126329 -0.000564272 0.000441339 -0.003150762 -0.001260004 -0.001967262 0.000140730 0.000292891 -0.002497756 -0.003905259 0.000063157 -0.001472067 0.003911623 0.002424566 0.001059860 -0.000032791 -0.006406453 0.000434051 0.071633130 0.019190392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.25518799338 -1083.25521499681 -0.000027003435 -1083.25521453770 0.000000459114 -1083.25521512976 -0.000000592061 -1083.25521515645 -0.000000026687 -1083.25521516700 -0.000000010553 -1083.25521516709 -0.000000000087 -1083.25521516720 -0.000000000111 -1083.25521516721 -0.000000000011 -1083.25521517 9 1.078420841988e+03 -5.656875394700e+03 1.935227070920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820476 -18.819866 -18.814445 -18.778000 -18.776555 -18.769067 -18.758931 -14.064770 -10.051841 -10.049601 -10.040116 -10.027284 -9.989264 -9.977981 -9.951191 -9.936300 -9.931943 -9.929720 -9.928338 -9.927719 -9.907168 -1.027473 -1.027113 -1.016250 -0.972737 -0.948709 -0.946825 -0.944281 -0.885594 -0.803103 -0.747986 -0.722862 -0.716005 -0.685870 -0.650257 -0.627577 -0.592799 -0.585889 -0.559912 -0.541874 -0.523708 -0.504522 -0.480433 -0.459511 -0.452067 -0.443469 -0.441408 -0.428598 -0.426444 -0.424710 -0.413730 -0.410591 -0.405268 -0.404375 -0.397819 -0.394997 -0.379152 -0.368073 -0.363484 -0.359086 -0.351279 -0.348835 -0.346246 -0.339506 -0.333536 -0.330223 -0.318767 -0.292117 -0.286502 -0.283326 -0.270589 -0.255146 -0.245567 -0.243111 -0.237303 -0.225927 -0.213431 -0.103636 -0.071809 -0.060234 -0.049871 -0.031622 0.000421 0.027000 0.029965 0.031093 0.063104 0.084943 0.087850 0.095067 0.107914 0.113009 0.124471 0.127225 0.134600 0.140084 0.145906 0.147416 0.152394 0.159085 0.160849 0.165042 0.167594 0.177019 0.189461 0.198615 0.203514 0.212503 0.216281 0.233257 0.237590 0.247518 0.249335 0.252783 0.254627 0.262602 0.267749 0.274482 0.281218 0.281935 0.287285 0.307215 0.313046 0.320726 0.323763 0.337438 0.344595 0.346115 0.350142 0.362833 0.366975 0.369004 0.379734 0.385889 0.387421 0.394795 0.399932 0.411461 0.415658 0.431378 0.432798 0.439656 0.453676 0.464287 0.472933 0.487255 0.495031 0.502929 0.508687 0.521923 0.525118 0.546489 0.581368 0.587216 0.594995 0.601902 0.608682 0.615251 0.629114 0.639456 0.648709 0.651139 0.656470 0.659221 0.700921 0.724140 0.733264 0.742435 0.755798 0.760377 0.772453 0.789359 0.798874 0.803296 0.809031 0.825544 0.840193 0.844783 0.873506 0.875385 0.893943 0.904341 0.918060 0.932255 0.936578 0.942085 0.963800 0.979383 0.992220 1.006668 1.009151 1.027627 1.060181 1.079183 1.094087 1.102209 1.107543 1.126519 1.153502 1.160359 1.179970 1.213517 1.292247 1.298064 1.341465 1.365443 1.415474 1.455493 1.556204 1.590389 1.664291 1.672917 1.707561 1.729251 1.791896 22.259504 22.352884 22.376390 22.436003 22.481514 22.545511 22.574350 22.578743 22.612605 22.641818 22.647129 22.697060 22.760752 31.482714 41.440485 41.449918 41.514437 41.524746 41.532244 41.540362 41.566919 29.116099 29.116230 29.114910 29.117297 29.116718 29.116498 29.117219 22.044499 15.956659 15.958132 15.958297 15.957886 15.955859 15.956323 15.953254 15.952987 15.955875 15.955682 15.953802 15.954159 15.954690 2.483151 2.511056 2.517612 2.448717 2.800768 2.854406 2.860545 2.107096 1.630654 1.513908 1.653771 1.702934 1.603196 1.687714 1.705256 1.780988 1.587308 1.881784 1.752649 1.719871 1.503776 1.448565 1.398421 1.497838 1.735951 1.569350 1.907114 2.151741 1.705589 1.449123 1.629474 1.741721 1.628466 1.632729 1.533982 1.532324 1.918495 1.607968 1.458449 2.102021 1.539752 1.900016 2.038554 1.534691 1.635218 1.547734 2.100433 2.404344 2.213442 2.274920 1.295824 2.423050 2.505484 2.376540 2.398748 1.782110 1.867079 1.831925 2.235475 2.215788 1.989110 2.079422 1.366625 1.622731 1.519165 2.229023 1.400234 1.763087 1.738191 1.343114 1.749204 1.955866 2.014101 1.778376 1.806905 1.477899 1.783417 1.383150 1.381424 1.773518 1.364054 1.421246 1.576170 2.032039 1.688239 1.652664 1.667266 1.696636 1.444760 1.471880 1.584790 1.588598 1.477528 1.489774 1.381658 1.314593 1.572740 1.723015 1.626179 1.476916 1.812543 1.532104 2.050911 2.089541 1.680378 1.660153 1.659308 2.027146 1.936974 1.830244 1.801474 2.222084 2.021978 1.962626 2.082457 2.027927 1.962731 2.460835 2.154208 2.040668 1.782299 2.139725 1.690397 3.309706 2.417554 2.893265 2.571264 2.045069 2.452046 2.588480 2.276776 2.230592 2.485014 2.836506 2.482242 2.868300 2.395455 2.447947 2.797245 2.507124 2.473716 2.331222 2.404318 2.594124 2.552299 2.456335 2.614438 2.331856 2.581103 2.616725 2.681612 2.840734 2.767964 2.783271 2.919482 2.830863 2.769427 2.942973 2.772141 2.773491 2.812661 2.746854 2.821115 2.973340 2.836937 2.749382 2.902329 2.871814 2.801777 2.706691 2.882032 2.875494 2.698186 2.691854 2.946072 2.755943 2.873894 2.927122 2.714816 2.857547 2.776428 2.869081 2.899498 2.801732 3.129426 3.502051 3.273103 4.745905 4.829473 5.184556 5.166016 5.042700 5.223413 5.378086 57.409557 57.406800 57.405408 57.404078 57.403761 57.406676 57.404471 57.401041 57.386942 57.378023 57.395484 57.398608 57.383662 80.072112 105.855082 105.853264 105.842957 105.843053 105.842799 105.844791 105.841521 1.078420841988D+03 PT185335.100S Tue Oct 3 20:05:38 2017 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.294573 -0.223448 -0.414753 -0.455834 -0.211957 -0.227992 -0.169382 -0.486687 0.542292 -0.575508 -0.581047 0.176735 0.239551 -0.476406 -0.317825 0.273234 -0.375814 0.176902 0.131043 0.264570 -0.774630 0.246822 0.271064 0.314873 0.278669 0.287116 0.267585 0.315384 0.259610 0.280177 0.237227 0.257010 0.377554 0.388439 0.00000 -18.76907 -18.75893 -14.06477 -10.05184 -10.04960 -10.04012 -10.02728 -9.98926 -9.97798 -9.95119 -9.93630 -9.93194 -9.92972 -9.92834 -9.92772 -9.90717 -1.02747 -1.02711 -1.01625 -0.97274 -0.94871 -0.94683 -0.94428 -0.88559 -0.80310 -0.74799 -0.72286 -0.71600 -0.68587 -0.65026 -0.62758 -0.59280 -0.58589 -0.55991 -0.54187 -0.52371 -0.50452 -0.48043 -0.45951 -0.45207 -0.44347 -0.44141 -0.42860 -0.42644 -0.42471 -0.41373 -0.41059 -0.40527 -0.40437 -0.39782 -0.39500 -0.37915 -0.36807 -0.36348 -0.35909 -0.35128 -0.34883 -0.34625 -0.33951 -0.33354 -0.33022 -0.31877 -0.29212 -0.28650 -0.28333 -0.27059 -0.25515 -0.24557 -0.24311 -0.23730 -0.22593 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1.17476 0.81392 0.81821 0.23582 0.87834 0.70424 0.81376 0.08448 0.14183 0.06485 1.17416 0.81433 0.72835 0.71315 0.85792 0.94607 0.94684 0.14157 0.22010 0.20764 0.51162 0.25744 0.50132 0.21663 0.49563 0.18802 0.50980 0.21386 0.49679 0.20488 0.50619 0.23378 0.50346 0.17929 0.51010 0.23204 0.49863 0.22472 0.50533 0.25203 0.50404 0.24858 0.47249 0.14799 0.47082 0.13937 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287390 -0.256745 -0.411674 -0.450685 -0.241791 -0.249539 -0.201054 -0.465475 0.547329 -0.563554 -0.580933 0.206319 0.228069 -0.469466 -0.336151 0.268366 -0.354540 0.193401 0.130685 0.269816 -0.750127 0.230941 0.282052 0.316342 0.276338 0.298332 0.260027 0.317253 0.257857 0.276648 0.242637 0.247377 0.379526 0.389809 0.00000 -3.92969712e-01 8.77950655e-01 -8.81929263e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9988 2.2315 -0.2242 2.4551 -109.0209 -113.5764 -129.3476 -1.7681 12.9315 -6.6569 8.2941 3.7385 -12.0326 -1.7681 12.9315 -6.6569 -66.8365 48.4883 13.8572 75.0263 -31.8947 -18.8620 -11.0275 12.9686 -6.2601 3.5541 -10083.5331 -1046.4004 -379.0625 77.8715 505.9511 229.0989 -10.3537 234.4292 33.3387 -2323.0288 -2337.6426 -265.7785 -175.5774 62.9175 71.0457 0 -1083.2552152 6.619E-9 3.067E-5 6.1664364,2.7795157,-8.945952,-1.3145078,9.6142863,-4.949233 C01 [X(C13H13N1O7)] -0.3929697 0.8779507 -0.0881929 @ -0.000110727 0.000032410 0.000027317 -0.000019315 -0.000006280 -0.000016030 -0.000034000 -0.000048455 -0.000027181 -0.000007098 -0.000008528 -0.000004534 -0.000020047 -0.000002931 -0.000007031 0.000020546 -0.000002770 0.000003372 -0.000028155 0.000005902 -0.000048695 0.000051832 -0.000009089 -0.000009418 -0.000036115 0.000023196 -0.000001487 -0.000066382 0.000034260 -0.000009780 0.000039925 -0.000007257 0.000003742 -0.000077810 0.000001940 -0.000005116 0.000020270 -0.000000360 0.000045378 0.000075645 -0.000047156 -0.000014397 0.000017178 -0.000018651 0.000008260 0.000150368 -0.000056395 0.000018875 -0.000035639 0.000043344 -0.000012322 0.000039196 0.000062980 0.000029209 -0.000018889 0.000002819 -0.000009622 0.000040049 -0.000014668 0.000008278 0.000037579 -0.000006520 0.000023191 0.000014494 -0.000016980 -0.000009210 0.000007438 -0.000005789 -0.000000247 -0.000020021 -0.000001584 -0.000002782 0.000000868 0.000002535 -0.000006507 -0.000009749 0.000003847 0.000004726 -0.000017311 0.000021107 -0.000000983 0.000008279 0.000000322 0.000001131 0.000004744 -0.000005205 0.000009132 -0.000004500 0.000003211 0.000000779 -0.000014707 0.000006345 -0.000001700 -0.000012961 0.000002040 -0.000000657 -0.000005920 0.000013316 0.000010058 0.000010935 -0.000000953 -0.000005749 282.1415999999998 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000133472 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1415999999998 0 1 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9854.inp" -scrdir="/scratch/" chk=000133472-Freq.chk nprocshared=4 mem=3GB #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 000133472 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000182 0.000039 0.072692 0.018057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.654123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.9722653460 236 556 236 77 77 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 0 282.1415999999998 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.618116 0.000000 11.533582 5.114631 0.000000 4.369058 7.056593 10.739976 0.000000 10.858250 4.855734 2.321032 9.598424 0.000000 2.826604 7.851692 12.204986 2.313556 11.215671 0.000000 2.349414 7.494157 12.019676 4.448989 11.596821 3.051433 0.000000 5.670349 2.347120 6.116193 4.905236 5.284075 6.116486 6.350235 0.000000 4.246884 2.985766 7.428974 4.126822 6.664521 4.917640 5.056710 1.424092 0.000000 8.065814 2.458092 3.751237 7.091786 2.893566 8.530588 8.711307 2.457041 3.842675 0.000000 3.761076 4.376956 8.514466 2.715533 7.586668 3.695516 4.390047 2.424972 1.413174 4.841893 0.000000 2.494608 5.396083 9.836347 2.399390 8.959172 2.459415 3.244046 3.742747 2.469734 6.193910 1.416857 0.000000 6.653692 1.267079 4.933198 6.299008 4.319505 7.423152 7.401262 1.394791 2.540003 1.534312 3.764467 4.997892 0.000000 9.139011 2.851868 2.403610 8.502033 2.476185 9.848234 9.697196 3.746539 5.030592 1.537778 6.157662 7.454982 2.534295 0.000000 3.715431 2.903288 7.879535 5.022303 7.348468 5.208416 4.797009 2.502830 1.422483 4.580937 2.448897 2.853948 3.072797 5.503006 0.000000 1.416495 5.332479 10.163174 3.739710 9.466011 3.011344 2.813720 4.255761 2.833068 6.661749 2.440477 1.425374 5.271684 7.763821 2.453010 0.000000 2.408150 4.260658 9.273215 4.850397 8.741902 4.412683 3.762035 3.767879 2.441032 5.971369 2.804876 2.455392 4.474744 6.902923 1.406790 1.407873 0.000000 10.504356 4.226993 1.400380 9.556367 1.251889 11.059490 11.114040 4.975128 6.331044 2.530869 7.370170 8.717500 3.851354 1.513416 6.891228 9.116568 8.297910 0.000000 2.980015 6.796905 10.996614 1.407711 9.991070 1.254660 3.302058 4.931474 3.819009 7.318493 2.509665 1.486070 6.270731 8.657211 4.338839 2.546508 3.828737 9.843071 0.000000 1.437402 7.599697 12.368772 4.578971 11.810989 2.759575 1.239978 6.541668 5.152267 8.955720 4.504770 3.183217 7.581120 9.996564 4.740892 2.462837 3.497694 11.396424 3.237887 0.000000 2.395905 8.934496 13.795554 5.552891 13.179544 3.371441 2.473588 7.929377 6.520813 10.352757 5.835712 4.449434 8.962949 11.412912 6.043719 3.723089 4.714253 12.801564 4.229981 1.504174 0.000000 8.220356 3.313243 4.085542 6.705217 3.191713 8.356341 8.640645 2.585487 3.993160 1.106519 4.736967 6.138889 2.193411 2.190705 4.976245 6.804146 6.305689 2.938276 7.112723 8.990436 10.415984 0.000000 8.402266 2.985361 3.991254 7.305628 2.508671 8.782928 9.270971 2.926212 4.251507 1.108364 5.172193 6.513933 2.159211 2.162620 5.005827 7.017764 6.364547 2.615832 7.580526 9.398399 10.732767 1.772778 0.000000 6.156554 3.221630 6.181125 4.581596 5.147599 6.139800 6.685078 1.023130 2.079097 2.514139 2.535139 3.950407 2.060445 3.946467 3.382741 4.754275 4.520080 4.987646 4.899280 6.940086 8.322711 2.238386 2.889817 0.000000 4.642863 4.900204 8.479868 2.287087 7.402612 3.934458 5.041794 2.649355 2.185900 4.813810 1.094785 2.155876 4.041540 6.219702 3.448446 3.423011 3.899462 7.298064 2.680383 5.249809 6.536752 4.490257 5.086526 2.310773 0.000000 8.994578 2.409229 2.778003 8.876091 3.075880 10.005312 9.704548 3.980765 5.092923 2.164034 6.362376 7.561231 2.605925 1.108576 5.284063 7.673290 6.657412 2.141332 8.866500 9.921130 11.295174 3.078216 2.622745 4.424047 6.599421 0.000000 9.266758 3.240619 2.524721 8.640056 3.259835 9.975063 9.568731 4.040208 5.252996 2.207324 6.339309 7.604913 2.962725 1.103653 5.708959 7.906493 7.065807 2.147273 8.793351 9.992845 11.448941 2.486612 3.087239 4.223415 6.400468 1.763772 0.000000 4.589037 2.187299 7.280801 6.077917 6.936830 6.285656 5.670065 2.748711 2.177986 4.307511 3.435267 3.945015 2.783537 4.982383 1.091106 3.445444 2.181884 6.385282 5.429684 5.618361 6.878717 4.901677 4.755862 3.753174 4.349732 4.578766 5.211401 0.000000 2.588004 4.713184 9.792986 5.829439 9.401093 5.082652 4.033172 4.670653 3.438561 6.701050 3.898496 3.435572 5.171267 7.482596 2.175556 2.154013 1.093799 8.895080 4.697550 3.632487 4.653794 7.140057 7.097122 5.500941 4.992944 7.097421 7.632808 2.525897 0.000000 2.772464 9.338680 14.140451 5.170992 13.357661 2.867008 3.051711 8.129729 6.744830 10.580029 5.887988 4.471200 9.253283 11.743171 6.441710 4.012655 5.177010 13.075471 3.936779 2.119793 1.104941 10.592156 10.880048 8.420863 6.462242 11.685213 11.837607 7.355334 5.268641 0.000000 3.335259 9.675491 14.461191 6.205860 13.954637 4.073752 2.668943 8.684941 7.298555 11.093426 6.607518 5.251199 9.711358 12.103679 6.826161 4.576484 5.519458 13.520284 4.962592 2.146673 1.099615 11.111857 11.544789 9.062688 7.269611 12.003122 12.056439 7.634034 5.416023 1.798391 0.000000 2.525318 8.957716 13.951359 6.270593 13.346096 4.122133 3.263743 8.185523 6.761515 10.559787 6.245956 4.900257 9.116098 11.573256 6.093995 3.937214 4.700948 12.964064 4.893830 2.160358 1.101681 10.734235 10.894784 8.677476 7.047752 11.354815 11.665249 6.823496 4.423141 1.783888 1.810857 0.000000 12.401274 5.985970 0.995878 11.452503 2.396532 12.992840 12.930843 6.911285 8.256635 4.482224 9.303616 10.649560 5.760092 3.271358 8.752992 11.022151 10.154252 1.968488 11.772436 13.262754 14.682302 4.759134 4.542062 6.904426 9.209129 3.644085 3.482081 8.167203 10.688628 14.993215 15.368837 14.837039 0.000000 4.886767 8.049944 11.647619 0.994404 10.459299 2.361363 4.804306 5.883836 5.118868 8.021815 3.706688 3.251479 7.277965 9.442974 5.975270 4.488028 5.698999 10.459337 1.961501 4.915293 5.688664 7.586921 8.207426 5.511277 3.247219 9.846355 9.571455 7.041867 6.625908 5.155401 6.266877 6.480009 12.339463 0.000000 C13H13NO7 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 0 282.1415999999998 AuxInfo=1/0/N:21,15,17,10,14,11,20,9,12,16,13,18,19,8,7,2,3,5,4,6,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,20.1/rA:34OO1OOO1O1O1NC3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s11;s2s8s10;s10;s9;s1s12;s15s16;s3s5s14;s4s6s12;s1s7;s20;s10;s10;s8;s11;s14;s14;s15;s17;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8865515 0.0950516 0.0887021 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= 11628 NPrTT= 60511 LenC2= 9092 LenP2D= 28902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1082.72904148065 -1082.39593665811 0.333104822546 -1083.04402270657 -0.648086048457 -1083.10079844257 -0.056775736002 -1083.24457387044 -0.143775427868 -1083.25338482318 -0.008810952748 -1083.25498862775 -0.001603804568 -1083.25517798344 -0.000189355692 -1083.25520137612 -0.000023392675 -1083.25520755580 -0.000006179681 -1083.25519036631 0.000017189489 -1083.25519014563 0.000000220685 -1083.25519065187 -0.000000506241 -1083.25519071343 -0.000000061563 -1083.25519076422 -0.000000050793 -1083.25519076529 -0.000000001067 -1083.25519076535 -0.000000000064 -1083.25519076538 -0.000000000027 -1083.25519076539 -0.000000000004 -1083.25519077 19 1.078420992240e+03 -5.656875677551e+03 1.935227229200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728781. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.06D+02 1.35D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.56D+02 3.53D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.00D-01 7.54D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.93D-04 1.86D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.27D-08 2.55D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.30D-12 2.98D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.01D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.901 -3.835 164.100 0.721 3.793 100.861 444.886 -15.087 348.259 8.020 14.756 194.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT24256.300S Wed Oct 4 01:28:07 2017 -18.82048 -18.81986 -18.81444 -18.77800 -18.77656 -18.76905 -18.75893 -14.06477 -10.05184 -10.04960 -10.04010 -10.02729 -9.98927 -9.97798 -9.95119 -9.93630 -9.93194 -9.92972 -9.92834 -9.92771 -9.90716 -1.02747 -1.02711 -1.01624 -0.97274 -0.94870 -0.94683 -0.94428 -0.88560 -0.80310 -0.74799 -0.72286 -0.71600 -0.68587 -0.65026 -0.62758 -0.59280 -0.58589 -0.55991 -0.54188 -0.52371 -0.50452 -0.48043 -0.45951 -0.45207 -0.44346 -0.44140 -0.42860 -0.42645 -0.42471 -0.41373 -0.41059 -0.40527 -0.40438 -0.39782 -0.39500 -0.37915 -0.36807 -0.36348 -0.35908 -0.35128 -0.34883 -0.34625 -0.33951 -0.33353 -0.33022 -0.31877 -0.29212 -0.28650 -0.28333 -0.27059 -0.25515 -0.24557 -0.24311 -0.23729 -0.22593 -0.21343 -0.10364 -0.07181 -0.06023 -0.04986 -0.03162 0.00042 0.02700 0.02997 0.03109 0.06311 0.08494 0.08786 0.09507 0.10792 0.11301 0.12447 0.12723 0.13460 0.14008 0.14591 0.14742 0.15240 0.15909 0.16086 0.16505 0.16760 0.17703 0.18949 0.19861 0.20352 0.21252 0.21629 0.23328 0.23759 0.24751 0.24934 0.25280 0.25464 0.26263 0.26775 0.27449 0.28122 0.28195 0.28729 0.30722 0.31305 0.32074 0.32376 0.33743 0.34463 0.34610 0.35013 0.36285 0.36698 0.36901 0.37976 0.38589 0.38744 0.39481 0.39994 0.41152 0.41567 0.43136 0.43280 0.43966 0.45369 0.46426 0.47293 0.48727 0.49503 0.50291 0.50867 0.52192 0.52515 0.54650 0.58138 0.58720 0.59499 0.60188 0.60869 0.61525 0.62911 0.63946 0.64872 0.65112 0.65643 0.65920 0.70092 0.72414 0.73326 0.74244 0.75581 0.76037 0.77244 0.78936 0.79888 0.80329 0.80903 0.82556 0.84019 0.84479 0.87351 0.87539 0.89393 0.90436 0.91809 0.93228 0.93659 0.94207 0.96378 0.97938 0.99223 1.00667 1.00915 1.02763 1.06018 1.07920 1.09410 1.10224 1.10757 1.12651 1.15352 1.16036 1.17996 1.21353 1.29227 1.29806 1.34148 1.36544 1.41548 1.45549 1.55621 1.59038 1.66431 1.67293 1.70755 1.72925 1.79188 22.25951 22.35288 22.37640 22.43600 22.48151 22.54551 22.57435 22.57875 22.61261 22.64182 22.64713 22.69706 22.76075 31.48271 41.44048 41.44991 41.51444 41.52476 41.53225 41.54036 41.56692 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287387 -0.256730 -0.411679 -0.450678 -0.241788 -0.249554 -0.201147 -0.465476 0.547431 -0.563572 -0.580871 0.206322 0.228021 -0.469425 -0.336176 0.268135 -0.354372 0.193400 0.130654 0.270019 -0.750109 0.230937 0.282068 0.316346 0.276277 0.298323 0.260010 0.317215 0.257838 0.276640 0.242629 0.247364 0.379531 0.389804 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N C C C C C C C C C C C C C -0.287387 -0.256730 -0.032147 -0.060874 -0.241788 -0.249554 -0.201147 -0.149130 0.547431 -0.050567 -0.304594 0.206322 0.228021 0.088908 -0.018961 0.268135 -0.096534 0.193400 0.130654 0.270019 0.016524 0.00000 4.03163251e-01 8.77734591e-01 1.49926691e-02 2.88901163e+02 -3.83504156e+00 1.64100202e+02 7.20653924e-01 3.79302418e+00 1.00860942e+02 -11.2167 -2.9768 -0.0005 0.0003 0.0008 2.0963 17.4132 25.0169 36.7163 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 17.4031 24.9925 36.7146 44.2498 54.5801 63.8443 77.1685 95.8170 98.6617 112.2681 115.7633 144.1643 148.4289 167.4389 211.9685 232.1701 274.0125 300.2444 321.7625 358.8829 373.2133 415.3452 425.7585 447.2232 502.6547 507.0868 522.9153 534.3646 547.9251 570.3533 595.9082 600.3283 614.6159 633.9628 649.2953 656.4985 684.4856 700.6013 723.2725 753.3510 773.4369 800.4895 843.7001 869.7616 879.3231 905.3947 917.3329 958.6565 985.4504 996.3989 1000.3421 1015.9406 1037.3651 1051.8780 1095.9191 1111.2351 1146.6095 1149.7068 1157.7143 1187.5159 1201.8172 1240.1240 1257.5514 1265.6681 1276.3547 1323.2701 1331.2389 1367.4376 1378.2257 1382.6169 1404.5134 1442.3014 1450.0422 1453.7649 1454.5031 1487.1966 1510.8083 1584.1946 1616.0540 1627.7468 1646.6809 1662.6646 1697.8450 2985.6347 2999.1305 3009.9594 3039.9592 3074.5567 3104.0211 3143.8855 3153.8143 3168.8177 3198.3678 3514.5216 3524.0640 3534.4539 6.8305 8.4229 7.0073 7.1458 7.0276 3.9821 3.6137 4.5385 3.5692 1.8615 1.8145 6.2781 5.4474 7.2734 5.5575 6.0971 6.3009 10.4577 4.3442 7.1132 5.4961 6.4662 3.2054 3.9036 2.9601 3.3689 2.8624 3.2942 2.9117 4.2148 1.9623 2.0783 5.1754 3.4868 1.4859 1.2892 5.3233 4.2291 6.9453 3.9213 3.9726 2.0006 3.9593 1.7512 4.6342 4.8922 1.6255 5.6076 2.2412 1.3678 3.6191 2.1355 1.6434 2.9192 2.4077 2.0446 1.5140 2.2751 1.3222 2.0007 2.5486 1.3433 1.5481 1.3687 1.8613 2.3203 2.0199 3.3096 1.2431 2.3723 6.5714 1.0730 1.0560 1.0980 1.0509 3.2900 2.2569 6.5919 7.0346 4.7012 8.3579 8.0611 10.7362 1.0607 1.0641 1.0367 1.0991 1.0963 1.0959 1.1022 1.0918 1.0909 1.0958 1.0640 1.0765 1.0642 0.0012 0.0031 0.0056 0.0082 0.0123 0.0096 0.0127 0.0245 0.0205 0.0138 0.0143 0.0769 0.0707 0.1201 0.1471 0.1936 0.2787 0.5554 0.2650 0.5398 0.4510 0.6572 0.3423 0.4600 0.4407 0.5104 0.4612 0.5542 0.5150 0.8078 0.4106 0.4413 1.1519 0.8257 0.3691 0.3274 1.4695 1.2230 2.1406 1.3112 1.4001 0.7553 1.6605 0.7805 2.1111 2.3628 0.8059 3.0363 1.2823 0.8001 2.1337 1.2986 1.0420 1.9030 1.7037 1.4875 1.1728 1.7719 1.0441 1.6623 2.1688 1.2172 1.4424 1.2918 1.7866 2.3939 2.1090 3.6462 1.3912 2.6719 7.6376 1.3151 1.3082 1.3673 1.3099 4.2873 3.0352 9.7472 10.8244 7.3389 13.3526 13.1297 18.2346 5.5707 5.6391 5.5341 5.9844 6.1059 6.2213 6.4185 6.3985 6.4543 6.6046 7.7430 7.8768 7.8328 0.2326 1.2898 0.0913 3.0650 0.2091 7.9469 4.0057 1.3075 2.7238 0.8393 0.4702 2.4282 9.7098 1.5339 1.4420 5.4600 0.0553 5.5668 3.2966 3.7238 0.4730 22.3409 10.3617 29.8706 27.9616 35.2175 6.0445 3.8474 16.2985 56.7334 123.9330 59.1206 25.6775 23.9575 129.4431 23.1092 2.8522 21.4335 8.0493 3.8960 9.8495 20.5075 94.8596 59.5288 33.4423 13.0815 29.1263 18.5962 153.6221 9.2327 198.3779 67.5502 10.3834 209.3153 97.3262 127.2752 103.7049 485.5982 69.9791 41.0912 1.8574 42.6196 31.3298 26.2158 5.0452 72.6050 86.2550 207.7849 92.1431 1.3987 3.4423 15.3523 18.3359 51.9904 23.5100 249.4717 423.7710 10.7369 175.4907 116.9163 250.8378 195.5746 168.0717 10.3287 37.8729 1.1402 11.2444 7.9010 6.4111 10.5406 6.4629 2.7534 9.1596 28.3651 14.8331 54.1078 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.06 -0.01 0.00 -0.20 -0.10 0.01 0.28 0.01 0.00 -0.04 0.09 0.01 0.19 -0.01 0.00 0.08 0.11 0.00 0.09 0.00 0.00 -0.18 0.00 0.01 -0.14 0.00 -0.02 -0.17 0.00 0.01 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.19 -0.05 -0.01 -0.03 -0.01 0.01 -0.13 -0.01 0.00 -0.02 -0.02 0.00 -0.07 -0.01 0.00 0.15 0.00 0.00 0.01 0.04 0.00 0.12 0.01 -0.01 0.20 -0.02 0.03 -0.25 0.08 -0.10 -0.18 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