Gaussian 09 GINC-KIMIK2031 CBGUSER 000292384 EM64L-G09RevD.01 10-Apr-2018 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 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27696.inp" -scrdir="/scratch/" chk=000292384.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292384 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 9 7 8 11 16 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 12 13 14 25 15 26 15 27 28 29 30 31 1.6656 1.4406 1.4441 1.3784 1.4499 1.4899 1.4899 1.3545 1.5391 1.1108 1.1145 1.5373 1.1134 1.1181 1.1039 1.1073 1.1048 1.1048 1.4764 1.4157 1.4018 1.4012 1.3979 1.0934 1.3971 1.085 1.3979 1.088 1.0908 1.0983 1.0947 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 4 9 9 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 29 29 30 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 113.0931 117.7762 112.0477 123.6332 122.6688 108.8975 111.4485 108.2394 110.8559 110.3606 106.9973 109.0757 108.1895 111.5434 110.821 110.5424 106.6329 110.1674 102.5146 109.5483 112.3673 111.3313 110.5555 110.7056 109.154 102.2817 111.8981 112.1457 110.2225 121.8782 117.5801 120.4137 121.941 119.579 118.2596 113.978 124.4772 121.5063 120.6596 119.3167 120.0206 118.7762 121.2372 119.9859 120.0877 119.7824 120.1218 120.7003 119.4474 119.8522 101.7253 110.4159 110.1266 110.6326 111.3919 112.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 16 16 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 9 9 12 12 9 9 11 11 3 3 10 10 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 8 8 8 11 11 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 21 22 6 23 24 10 13 29 30 31 7 17 18 7 17 18 8 19 20 8 19 20 1 10 1 10 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 11 12 11 12 3 13 3 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -58.7191 -178.5069 64.0757 58.1251 -65.4729 177.7763 -166.2421 15.9913 172.5208 55.0525 -69.2625 -57.0093 -179.6106 62.9918 108.6583 -13.9431 -131.3406 56.2438 -64.3875 178.6348 -109.5838 129.7849 12.8072 -175.7637 8.4482 -11.5805 172.6314 56.5699 170.1957 -65.1724 179.5274 -66.8469 57.7851 -62.1096 51.5162 176.1481 -55.1156 66.8881 -168.6533 63.889 -174.1073 -49.6487 -178.1068 -56.1031 68.3555 105.5118 -68.9993 -78.5231 106.9658 7.1433 -175.0162 -178.276 -0.4355 175.8083 -3.5471 1.0959 -178.2595 177.5036 -2.8118 -0.1027 179.5819 -1.2235 179.8097 178.1274 -0.8394 -0.0075 179.8793 -179.6962 0.1906 0.665 -179.2213 179.6283 -0.258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7898 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00575 0.00741 0.00919 0.01081 0.01584 0.01695 0.01866 0.01986 0.02076 0.02087 0.02100 0.02116 0.02118 0.02123 0.02135 0.02404 0.03214 0.04137 0.04591 0.05067 0.05206 0.05489 0.05749 0.06254 0.06338 0.08879 0.08941 0.08982 0.09209 0.09946 0.10588 0.10852 0.11601 0.11713 0.13333 0.15710 0.15921 0.15997 0.16001 0.16003 0.16057 0.16397 0.16571 0.16824 0.21412 0.22015 0.23244 0.23455 0.24380 0.24968 0.25239 0.25846 0.27426 0.28521 0.28902 0.31822 0.31957 0.32151 0.32247 0.32457 0.32845 0.33135 0.33157 0.33272 0.33871 0.34156 0.34169 0.34413 0.34423 0.34652 0.34928 0.35174 0.35640 0.36838 0.37314 0.38401 0.38987 0.41611 0.42113 0.44034 0.45328 0.45737 0.47914 0.48855 0.50824 0.58612 RFO step: Lambda=-1.22597775D-07. 1 2 3 0.00139875 0.00000160 0.00000000 0.00000446 0.00000441 0.00000441 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.25976 2.78116 2.78722 2.66035 2.77103 2.80437 2.80070 2.59400 2.91579 2.07805 2.09576 2.91107 2.09379 2.08640 2.08338 2.09547 2.09871 2.08252 2.84204 2.69813 2.67539 2.67581 2.66792 2.06898 2.66978 2.06721 2.66820 2.06845 2.07038 2.07877 2.09079 2.09285 1.91606 2.05352 1.96264 2.18333 2.13694 1.91721 1.92119 1.88906 1.93332 1.90591 1.89641 1.91499 1.89641 1.88618 1.91772 1.94693 1.90067 1.93750 1.84177 1.92453 1.93230 1.90595 1.92127 1.94488 1.91756 1.84152 1.91494 1.93071 1.91301 2.16084 2.05881 2.06336 2.13361 2.08248 2.06322 2.02020 2.15653 2.10644 2.12007 2.06041 2.10245 2.09106 2.10602 2.08610 2.08619 2.09438 2.10246 2.09910 2.08445 2.09960 1.83399 1.93798 1.94721 1.91465 1.91376 1.91468 -1.02518 -3.11947 1.08946 1.02484 -1.10133 3.12110 -2.98291 0.15251 3.05469 0.98585 -1.15591 -0.96482 -3.09817 1.11469 2.20152 0.06817 -2.00215 0.95906 -1.13793 3.08542 -2.20653 1.97967 -0.08017 3.06223 -0.05871 -0.05225 3.10999 0.99133 3.03088 -1.13419 3.11746 -1.12617 0.99194 -1.07782 0.96173 3.07984 -0.98386 1.14382 -3.02668 1.10011 -3.05539 -0.94271 -3.07346 -0.94578 1.16691 1.93560 -1.10973 -1.22542 2.01243 0.08837 -3.04725 3.13471 -0.00091 3.06976 -0.04753 0.02055 -3.09674 3.13330 -0.01110 -0.01475 3.12404 -0.02427 3.13620 3.09244 -0.03027 0.01118 -3.13952 -3.12764 0.00485 0.00802 -3.12439 3.13065 -0.00176 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00003 0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00021 -0.00003 -0.00017 -0.00014 0.00003 -0.00003 -0.00009 0.00011 0.00002 -0.00003 0.00000 0.00011 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00008 -0.00015 0.00011 0.00010 -0.00003 0.00001 -0.00007 0.00004 0.00011 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00009 -0.00017 0.00007 0.00004 -0.00012 -0.00008 -0.00016 0.00019 0.00005 0.00012 -0.00007 0.00000 -0.00001 -0.00011 0.00004 0.00016 -0.00001 -0.00001 0.00011 -0.00022 0.00014 -0.00001 0.00005 0.00011 0.00010 -0.00014 -0.00001 -0.00010 -0.00011 0.00019 -0.00009 0.00012 -0.00011 0.00000 0.00007 -0.00001 -0.00006 0.00006 -0.00014 0.00008 0.00012 -0.00019 0.00007 -0.00004 -0.00001 0.00004 -0.00007 0.00001 0.00006 -0.00012 -0.00001 -0.00003 0.00010 0.00003 0.00002 0.00003 0.00031 0.00028 -0.00014 -0.00007 -0.00007 0.00135 0.00133 -0.00140 -0.00145 -0.00145 -0.00045 -0.00055 -0.00056 -0.00161 -0.00171 -0.00171 0.00034 0.00052 0.00033 0.00146 0.00165 0.00146 0.00079 0.00125 -0.00048 -0.00002 0.00027 0.00012 0.00005 0.00021 0.00006 -0.00001 0.00051 0.00035 0.00028 -0.00009 -0.00002 -0.00023 -0.00020 -0.00013 -0.00035 -0.00005 0.00002 -0.00019 0.00057 0.00048 0.00013 0.00004 -0.00028 -0.00026 -0.00019 -0.00018 0.00022 0.00022 0.00013 0.00012 0.00013 0.00025 0.00012 0.00024 -0.00001 0.00006 -0.00001 0.00006 0.00000 0.00003 -0.00012 -0.00008 -0.00005 -0.00008 -0.00013 -0.00016 -0.00002 0.00004 -0.00006 0.00005 0.00005 0.00011 0.00005 -0.00015 0.00002 0.00001 -0.00002 0.00009 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00011 0.00005 0.00007 0.00002 -0.00012 -0.00002 -0.00011 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00008 0.00006 0.00001 0.00008 -0.00009 0.00001 0.00022 0.00008 -0.00011 -0.00018 -0.00001 -0.00004 -0.00010 0.00012 -0.00001 -0.00018 0.00022 -0.00008 0.00010 -0.00009 0.00018 -0.00017 0.00007 -0.00007 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00024 0.00005 0.00018 0.00021 -0.00018 -0.00001 0.00018 -0.00017 -0.00001 -0.00002 -0.00007 0.00008 -0.00002 -0.00004 0.00005 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00007 -0.00007 0.00000 0.00005 -0.00003 -0.00002 -0.00007 -0.00030 -0.00039 0.00013 0.00016 0.00012 0.00109 0.00169 -0.00158 -0.00165 -0.00157 0.00000 -0.00001 -0.00017 0.00026 0.00026 0.00010 0.00002 0.00013 -0.00015 -0.00023 -0.00013 -0.00040 -0.00017 -0.00030 0.00011 -0.00002 -0.00006 0.00013 0.00022 0.00014 0.00033 0.00042 -0.00005 0.00013 0.00022 -0.00006 -0.00008 -0.00008 -0.00022 -0.00024 -0.00024 -0.00007 -0.00008 -0.00008 0.00084 0.00066 0.00096 0.00078 0.00030 -0.00029 0.00047 -0.00012 -0.00005 0.00019 -0.00023 0.00001 -0.00033 -0.00020 0.00031 0.00044 0.00039 0.00015 0.00015 -0.00009 -0.00015 -0.00001 -0.00028 -0.00014 -0.00020 -0.00033 0.00004 -0.00009 0.00019 0.00001 -0.00023 -0.00009 0.00008 0.00008 -0.00005 -0.00004 0.00004 -0.00003 -0.00003 0.00020 -0.00003 -0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00020 -0.00011 0.00018 0.00013 -0.00015 0.00000 -0.00017 0.00003 0.00012 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00007 -0.00004 -0.00015 0.00018 -0.00001 -0.00011 0.00014 -0.00008 0.00007 -0.00014 0.00011 -0.00012 -0.00010 0.00011 -0.00012 -0.00014 0.00039 -0.00009 0.00009 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00013 0.00015 -0.00014 -0.00001 -0.00010 -0.00034 0.00025 0.00009 0.00033 -0.00029 -0.00002 0.00025 -0.00018 -0.00007 0.00004 -0.00021 0.00016 0.00010 -0.00022 0.00012 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00005 -0.00007 -0.00003 0.00016 0.00000 0.00000 -0.00003 0.00001 -0.00012 -0.00001 0.00009 0.00005 0.00243 0.00303 -0.00298 -0.00310 -0.00302 -0.00045 -0.00056 -0.00072 -0.00135 -0.00145 -0.00162 0.00036 0.00065 0.00018 0.00123 0.00152 0.00106 0.00062 0.00095 -0.00037 -0.00003 0.00021 0.00024 0.00026 0.00035 0.00039 0.00041 0.00045 0.00048 0.00051 -0.00015 -0.00009 -0.00031 -0.00043 -0.00037 -0.00059 -0.00011 -0.00006 -0.00028 0.00141 0.00113 0.00109 0.00081 0.00003 -0.00055 0.00028 -0.00030 0.00018 0.00041 -0.00011 0.00013 -0.00020 0.00005 0.00042 0.00067 0.00038 0.00021 0.00013 -0.00003 -0.00015 0.00002 -0.00039 -0.00022 -0.00025 -0.00042 -0.00008 -0.00026 3.25995 2.78117 2.78699 2.66026 2.77112 2.80444 2.80065 2.59396 2.91583 2.07802 2.09573 2.91127 2.09377 2.08639 2.08339 2.09542 2.09875 2.08252 2.84185 2.69803 2.67557 2.67594 2.66777 2.06898 2.66961 2.06724 2.66832 2.06844 2.07037 2.07875 2.09077 2.09286 1.91613 2.05348 1.96250 2.18351 2.13692 1.91710 1.92133 1.88898 1.93339 1.90577 1.89652 1.91486 1.89631 1.88629 1.91760 1.94680 1.90105 1.93741 1.84186 1.92455 1.93226 1.90592 1.92133 1.94485 1.91769 1.84167 1.91480 1.93070 1.91292 2.16049 2.05906 2.06346 2.13393 2.08219 2.06320 2.02045 2.15635 2.10637 2.12011 2.06020 2.10261 2.09115 2.10580 2.08623 2.08618 2.09438 2.10247 2.09907 2.08446 2.09962 1.83394 1.93791 1.94717 1.91481 1.91377 1.91468 -1.02521 -3.11947 1.08934 1.02482 -1.10124 3.12115 -2.98048 0.15554 3.05171 0.98275 -1.15893 -0.96527 -3.09873 1.11397 2.20018 0.06672 -2.00377 0.95942 -1.13728 3.08560 -2.20529 1.98119 -0.07912 3.06285 -0.05776 -0.05262 3.10996 0.99154 3.03112 -1.13393 3.11782 -1.12579 0.99235 -1.07737 0.96221 3.08034 -0.98401 1.14373 -3.02699 1.09969 -3.05576 -0.94329 -3.07357 -0.94584 1.16663 1.93700 -1.10860 -1.22434 2.01325 0.08839 -3.04780 3.13499 -0.00120 3.06993 -0.04712 0.02044 -3.09662 3.13310 -0.01105 -0.01433 3.12471 -0.02389 3.13641 3.09257 -0.03031 0.01103 -3.13950 -3.12803 0.00462 0.00778 -3.12481 3.13057 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.005145 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.187890e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 9 7 8 11 16 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 12 13 14 25 15 26 15 27 28 29 30 31 1.725 1.4717 1.4749 1.4078 1.4664 1.484 1.4821 1.3727 1.543 1.0997 1.109 1.5405 1.108 1.1041 1.1025 1.1089 1.1106 1.102 1.5039 1.4278 1.4158 1.416 1.4118 1.0949 1.4128 1.0939 1.4119 1.0946 1.0956 1.1 1.1064 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 11 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 4 9 9 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 29 29 30 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 109.7822 117.6578 112.4512 125.0956 122.4375 109.848 110.0762 108.2353 110.771 109.2005 108.6563 109.7206 108.6562 108.0701 109.8772 111.5511 108.9001 111.0104 105.5258 110.2677 110.7125 109.2031 110.0809 111.4333 109.8679 105.5112 109.7181 110.6218 109.6075 123.8068 117.961 118.222 122.2468 119.3171 118.2138 115.7491 123.56 120.69 121.4709 118.0528 120.4615 119.8087 120.6663 119.5249 119.53 119.999 120.4621 120.2697 119.4302 120.2981 105.0798 111.0381 111.5667 109.7014 109.6507 109.7029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 16 16 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 9 9 12 12 9 9 11 11 3 3 10 10 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 8 8 8 11 11 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 21 22 6 23 24 10 13 29 30 31 7 17 18 7 17 18 8 19 20 8 19 20 1 10 1 10 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 11 12 11 12 3 13 3 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -58.7383 -178.7327 62.4214 58.7187 -63.1016 178.8258 -170.9084 8.7383 175.021 56.485 -66.2287 -55.2803 -177.5122 63.8672 126.138 3.906 -114.7145 54.9502 -65.1986 176.7814 -126.4247 113.4265 -4.5936 175.4531 -3.3637 -2.9938 178.1894 56.7992 173.6567 -64.9845 178.6175 -64.525 56.8338 -61.7547 55.1028 176.4617 -56.3709 65.5361 -173.4159 63.0319 -175.061 -54.0131 -176.0963 -54.1892 66.8587 110.9015 -63.5829 -70.2116 115.3039 5.063 -174.5947 179.6056 -0.052 175.8841 -2.7235 1.1772 -177.4304 179.525 -0.6358 -0.845 178.9942 -1.3904 179.6911 177.184 -1.7345 0.6404 -179.8812 -179.2007 0.2777 0.4597 -179.0142 179.373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046298 0.000000 3.865841 4.185099 0.000000 2.644136 2.838502 3.165221 0.000000 4.049411 2.443971 3.182667 1.489888 0.000000 3.054353 2.453309 4.235037 1.489885 2.471037 0.000000 4.834564 1.440636 3.151616 2.464507 1.539063 2.885801 0.000000 4.070210 1.444142 4.200041 2.465793 2.880745 1.537300 2.406868 0.000000 1.665551 4.004298 2.761419 1.354472 2.507950 2.496583 3.455784 3.455210 0.000000 2.688995 4.867386 2.343174 2.457425 2.933115 3.847953 3.920321 4.635479 1.476373 0.000000 3.681075 5.017835 1.378429 3.274673 3.355897 4.615050 3.881064 4.994456 2.528938 1.415729 0.000000 3.319083 6.038398 3.631455 3.439104 3.857290 4.802480 5.078663 5.817199 2.487591 1.401847 2.418426 0.000000 4.854487 6.255020 2.459681 4.587335 4.479217 5.980255 4.999600 6.357752 3.815497 2.457824 1.401176 2.812004 0.000000 4.578962 7.091254 4.159491 4.693290 4.851586 6.115851 5.967234 7.015271 3.776154 2.432655 2.785435 1.397882 2.429029 0.000000 5.209939 7.181978 3.703609 5.155385 5.109261 6.608644 5.932495 7.241373 4.287318 2.813641 2.408318 2.422259 1.397124 1.397868 0.000000 5.088552 5.033315 1.449925 4.554321 4.433495 5.484697 4.040510 5.159759 4.174698 3.668338 2.421805 4.829722 2.870211 5.069774 4.261526 0.000000 4.322983 3.409468 2.879342 2.159638 1.110819 3.443840 2.195438 3.894942 2.660890 2.477141 2.728070 3.251717 3.626451 4.017953 4.174133 4.091794 0.000000 4.694315 2.733491 4.287481 2.121634 1.114510 2.729500 2.191906 3.285071 3.266765 3.753753 4.343985 4.416011 5.373865 5.415571 5.830118 5.523589 1.788816 0.000000 3.837816 2.764407 5.134385 2.120175 2.739941 1.113424 3.314141 2.195410 3.249631 4.510848 5.391771 5.265464 6.696040 6.582358 7.197338 6.418110 3.749322 2.524468 0.000000 2.524463 3.420953 4.672448 2.166397 3.451123 1.118088 3.898887 2.195380 2.644660 4.117492 4.989934 4.987658 6.361614 6.351336 6.930624 5.899346 4.307185 3.753705 1.789557 0.000000 5.897042 1.995803 3.869978 3.439005 2.209156 3.845399 1.103898 3.291508 4.444173 4.721903 4.553354 5.775896 5.481563 6.522173 6.394403 4.551875 2.613533 2.512836 4.068921 4.908933 0.000000 4.684008 2.090256 2.324502 2.776258 2.198814 3.321716 1.107333 2.700821 3.396017 3.702675 3.341161 4.998984 4.445699 5.788831 5.557474 3.018984 2.542248 3.119866 4.019339 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74101 1.22740 0.97713 1.00908 1.05620 0.89332 1.80971 1.79750 1.79044 0.20985 0.21229 0.21335 0.83509 0.66902 0.58277 0.93984 0.74969 0.30778 1.13233 0.85942 0.94504 0.88065 1.08167 1.34698 1.00742 0.29458 0.48348 0.20025 1.13226 0.85940 0.93833 0.90613 1.17145 0.99692 1.28797 0.38587 0.16381 0.44659 1.15925 0.83101 0.83022 0.66797 0.96569 1.13936 0.95875 0.02433 0.39363 0.03741 1.17431 0.81417 0.73452 0.63601 0.96854 0.91486 0.75605 0.18899 0.12435 0.06143 1.17429 0.81420 0.73315 0.62581 0.77709 0.90649 0.95837 0.07552 0.12558 0.18218 1.17438 0.81416 0.74814 0.60052 0.76718 0.91446 0.92040 0.08577 0.13074 0.16062 1.17439 0.81419 0.74913 0.58743 0.96915 0.91686 0.71342 0.20719 0.12842 0.04422 1.17443 0.81390 0.76417 0.60627 0.88357 0.74507 0.94258 0.16973 0.28625 0.03355 1.17427 0.81382 0.75205 0.38764 0.89685 0.90644 0.83327 -0.09221 -0.07667 0.10232 1.17440 0.81377 0.77282 0.33160 0.88620 0.81248 0.85620 0.01095 -0.00445 0.11179 1.17439 0.81398 0.75551 0.53749 0.90059 0.90147 0.81512 0.06356 0.16628 0.20046 1.17427 0.81409 0.74647 0.51162 0.89710 0.92148 0.84097 0.09092 0.12516 0.24714 1.17435 0.81416 0.75238 0.51096 0.90366 0.90976 0.82005 0.06194 0.13532 0.16706 1.17439 0.81410 0.75452 0.53054 0.91987 0.88990 0.80912 0.15240 0.00978 0.17354 1.17433 0.81426 0.75117 0.68468 0.95403 0.75086 0.94549 0.20526 0.09516 0.16749 0.50692 0.25090 0.50890 0.26034 0.50877 0.26461 0.49478 0.24634 0.51519 0.26879 0.51170 0.25012 0.51449 0.27089 0.51411 0.26197 0.51467 0.22601 0.51915 0.23507 0.51863 0.24770 0.51825 0.25297 0.51414 0.24420 0.51492 0.24727 0.51795 0.26227 1.1354 -0.9290 -4.0160 4.2756 -96.6123 -91.6474 -111.7898 -4.2638 -8.6757 1.8211 3.4042 8.3691 -11.7733 -4.2638 -8.6757 1.8211 45.6914 -17.6178 -84.9756 19.7650 11.2089 1.7398 4.2420 -6.7600 -17.5556 16.1402 -2943.4746 -883.0693 -1222.3474 -154.1311 -140.5585 -156.5936 -141.0431 59.6324 -178.0151 -617.3158 -726.2236 -352.8046 -69.9128 15.6692 -70.2835 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327130 0.000000 4.056542 4.481965 0.000000 2.737661 2.892020 3.119629 0.000000 4.140894 2.484973 3.183802 1.484006 0.000000 3.133510 2.491789 4.270618 1.482065 2.465496 0.000000 5.083258 1.471726 3.378894 2.477481 1.542971 2.888400 0.000000 4.320213 1.474935 4.398853 2.471910 2.880504 1.540471 2.410547 0.000000 1.724989 4.193691 2.844052 1.372686 2.535536 2.502641 3.621328 3.596877 0.000000 2.769514 5.061476 2.401441 2.469539 2.940141 3.862867 4.091408 4.781975 1.503944 0.000000 3.813841 5.239362 1.407798 3.229364 3.322742 4.617789 4.056977 5.149489 2.567471 1.427789 0.000000 3.347757 6.212038 3.696621 3.516303 3.902310 4.841430 5.246611 5.961307 2.520184 1.415756 2.440130 0.000000 4.977438 6.482206 2.488141 4.567624 4.463019 5.996108 5.182628 6.522735 3.860622 2.471298 1.415978 2.819970 0.000000 4.635830 7.284037 4.234422 4.770060 4.900279 6.165437 6.151470 7.177398 3.829739 2.466685 2.828446 1.411804 2.449609 0.000000 5.312516 7.398100 3.760972 5.193050 5.131782 6.650293 6.121618 7.413968 4.347968 2.847072 2.447417 2.439630 1.412785 1.411949 0.000000 5.363409 5.354665 1.466368 4.519228 4.407118 5.557013 4.241176 5.405335 4.294077 3.738541 2.459396 4.894177 2.879881 5.127784 4.290474 0.000000 4.375795 3.438562 2.751133 2.128820 1.099655 3.415015 2.189393 3.871833 2.653252 2.443190 2.600565 3.308441 3.539515 4.077877 4.171649 3.913564 0.000000 4.678572 2.748374 4.263023 2.112398 1.109026 2.731393 2.176290 3.284374 3.197796 3.647627 4.233228 4.319579 5.266328 5.322230 5.731710 5.481455 1.794276 0.000000 3.777227 2.775948 5.152497 2.115358 2.747859 1.107988 3.314258 2.182052 3.167080 4.443019 5.339277 5.201037 6.651060 6.532339 7.157655 6.473051 3.746710 2.545927 0.000000 2.523756 3.453669 4.603566 2.104899 3.402285 1.104074 3.871606 2.200350 2.564645 4.060345 4.909322 4.975441 6.297515 6.347864 6.906125 5.885381 4.220320 3.729547 1.799756 0.000000 6.101543 2.061564 4.051482 3.436685 2.190773 3.869241 1.102475 3.337255 4.555115 4.814847 4.657365 5.854519 5.587505 6.608959 6.490558 4.709792 2.569864 2.490705 4.101115 4.904224 0.000000 5.004102 2.127492 2.629682 2.761229 2.176210 3.296194 1.108873 2.686578 3.615341 3.957920 3.613843 5.256833 4.730250 6.075787 5.851669 3.287910 2.501000 3.089778 3.995382 4.083241 1.812329 0.000000 4.215427 2.126553 3.892646 2.768559 3.299150 2.181949 2.687886 1.110588 3.604200 4.701022 4.850341 6.003966 6.217781 7.154371 7.240682 4.735734 4.102537 3.979599 3.098732 2.505394 3.674511 2.484837 0.000000 4.999234 2.063792 5.473105 3.430413 3.860039 2.187076 3.335964 1.102020 4.522784 5.800974 6.234142 6.925537 7.615921 8.187546 8.485178 6.430105 4.900344 4.066319 2.490189 2.595020 4.114426 3.674076 1.808112 0.000000 3.164456 6.450149 4.558116 3.651759 4.218367 4.776303 5.671544 6.086436 2.689814 2.158938 3.425621 1.094858 3.914157 2.181546 3.436030 5.849851 3.839567 4.426496 4.967494 4.807400 6.319108 5.830066 6.260223 6.948091 0.000000 5.858931 6.916869 2.761964 5.343063 5.115191 6.724861 5.573648 7.051174 4.749217 3.465177 2.186713 3.913753 1.093919 3.436436 2.171599 2.559414 4.188893 5.975512 7.439307 7.058664 5.876377 4.977490 6.641098 8.147101 5.007758 0.000000 5.329799 8.199917 5.328670 5.637660 5.772026 6.979441 7.099664 8.089389 4.695477 3.453428 3.922997 2.176367 3.443596 1.094577 2.181449 6.199781 4.974338 6.052711 7.238199 7.126533 7.516228 7.102081 8.132610 9.065020 2.514291 4.342087 0.000000 6.359554 8.381600 4.653727 6.270750 6.121591 7.734743 7.054737 8.463315 5.443164 3.942646 3.437134 3.435969 2.171957 2.180544 1.095596 4.937934 5.112056 6.687509 8.227417 8.001281 7.330752 6.759429 8.269775 9.542738 4.347720 2.490210 2.519592 0.000000 5.645592 5.036059 2.049303 4.699836 4.628830 5.488272 4.128741 5.057669 4.673838 4.441327 3.333312 5.718173 3.952061 6.108302 5.357743 1.100039 4.367084 5.716836 6.458590 5.803890 4.624477 3.050789 4.256415 5.995268 6.593959 3.653366 7.194011 6.034934 0.000000 5.530915 6.337289 2.130540 5.205922 5.284867 6.261346 5.268185 6.230145 4.716186 4.034944 2.744947 5.038972 2.854568 5.113779 4.179302 1.106401 4.742665 6.356863 7.214362 6.436161 5.788894 4.327488 5.494379 7.237984 6.017191 2.397497 6.136843 4.709895 1.804109 0.000000 6.178021 5.630295 2.137912 5.015329 4.581971 6.135542 4.366058 5.947017 4.915884 4.178559 2.822368 5.199051 2.881409 5.237692 4.245386 1.107488 3.932388 5.573834 6.949348 6.610363 4.580605 3.506972 5.398095 6.986176 6.210793 2.321126 6.268505 4.745018 1.804437 1.810214 0.000000 0.6843817 0.3627576 0.2932656 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= 193 195 195 195 195 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7859 LenP2D= 25844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1068.35967783803 -1068.41206745583 -0.052389617797 -1068.50887940850 -0.096811952670 -1068.52178918231 -0.012909773812 -1068.54308254151 -0.021293359204 -1068.54512559310 -0.002043051587 -1068.54534970471 -0.000224111610 -1068.54538350141 -0.000033796700 -1068.54538917400 -0.000005672589 -1068.54527366390 0.000115510094 -1068.54527410487 -0.000000440966 -1068.54527409143 0.000000013444 -1068.54527451164 -0.000000420214 -1068.54527454350 -0.000000031861 -1068.54527454550 -0.000000001996 -1068.54527454566 -0.000000000160 -1068.54527454566 -0.000000000007 -1068.54527454569 -0.000000000030 -1068.54527455 18 1.064869760966e+03 -5.021872277938e+03 1.632454791014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46695986e-01 -3.65492027e-01 -1.58003115e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003630633 -0.006861224 0.041990739 -0.018345290 -0.001992835 -0.011629833 -0.008672868 -0.006199989 0.002873350 -0.012464108 -0.003650828 -0.017456183 0.005533527 0.005631867 -0.003810552 -0.005141914 0.005849023 0.010514978 0.000839875 -0.000670896 -0.009646244 -0.008119518 0.000540606 0.001890142 -0.002933699 0.004735903 -0.006983496 0.005180118 0.003610918 -0.005713227 -0.003903230 0.008691907 0.000745179 -0.003208231 0.007646813 0.003715667 0.000742281 -0.004874943 -0.000699910 0.006184666 0.008450057 0.001774578 0.011882981 0.002095550 -0.004105416 -0.012350177 -0.001659507 0.003230606 -0.003981412 -0.001914837 0.005626803 0.000233085 -0.004808604 0.001266583 0.001865114 -0.004138697 -0.002675364 0.006779707 0.000639498 -0.009900939 0.006937417 0.001854837 -0.001052028 0.003534293 0.003527800 -0.000343246 0.002771970 -0.000910985 0.005569490 0.002653892 0.000275823 0.007534457 -0.001237425 -0.000242151 0.000982873 0.002144549 -0.004765717 -0.003144174 0.002632796 0.003764138 0.000659785 0.003163568 0.000102895 -0.001256619 0.003185697 -0.007051135 -0.003666291 0.006233516 -0.003930782 0.001700306 0.004228186 -0.003744507 -0.007992016 0.041990739 0.007204456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.55732670786 -1068.55737236541 -0.000045657548 -1068.55737118801 0.000001177400 -1068.55737280273 -0.000001614723 -1068.55729924116 0.000073561567 -1068.55729937989 -0.000000138722 -1068.55729929245 0.000000087433 -1068.55729983323 -0.000000540776 -1068.55729987997 -0.000000046741 -1068.55729988047 -0.000000000502 -1068.55729988066 -0.000000000187 -1068.55729988066 0.000000000003 -1068.55729988067 -0.000000000019 -1068.55729988 13 1.064201656372e+03 -4.978542864177e+03 1.611145607555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.023262 -18.803719 -18.768680 -14.051371 -9.979770 -9.975796 -9.961280 -9.950139 -9.949586 -9.944750 -9.934636 -9.926497 -9.915741 -9.915302 -9.912500 -9.907079 -7.625046 -5.648569 -5.641905 -5.635611 -0.978688 -0.943931 -0.886310 -0.785783 -0.725081 -0.716345 -0.690728 -0.675970 -0.641294 -0.628468 -0.604850 -0.567861 -0.549314 -0.544065 -0.502106 -0.489821 -0.460811 -0.440835 -0.433324 -0.429850 -0.427800 -0.420954 -0.417905 -0.404049 -0.399838 -0.380531 -0.378262 -0.366737 -0.348821 -0.338153 -0.335974 -0.329850 -0.323941 -0.306864 -0.293911 -0.288375 -0.281900 -0.267227 -0.235094 -0.216990 -0.204403 -0.183075 -0.162083 -0.065808 -0.039610 -0.031381 0.029628 0.044269 0.069926 0.071325 0.088548 0.088980 0.094225 0.102043 0.111084 0.120777 0.125413 0.130110 0.137200 0.142790 0.144908 0.147023 0.155642 0.159861 0.168263 0.170912 0.179047 0.182672 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191.720313 121.096083 29.116276 29.118246 22.046447 15.957523 15.955762 15.958233 15.958382 15.958665 15.956895 15.956648 15.953536 15.955606 15.954742 15.954791 15.955793 18.391583 17.450640 17.462866 17.469925 2.528790 2.344733 1.987734 1.560869 1.680339 1.502503 1.699984 1.703210 1.667979 1.946511 1.607618 1.712751 1.545055 1.607837 1.359312 1.303933 1.566605 1.263234 1.281869 1.613669 1.208369 1.264962 1.243182 1.291276 1.335471 1.431165 1.396229 1.209221 1.251503 1.532000 1.416486 1.200884 1.422681 1.889697 1.656938 1.585592 1.802464 2.034284 1.230673 2.150464 1.686606 1.874566 1.872937 1.747896 1.560494 1.670530 1.882859 2.057296 1.441597 1.702384 1.236620 1.576481 1.725736 1.393190 1.522280 1.352098 1.557677 1.229922 1.318612 1.229479 1.307533 1.450143 1.280674 1.699253 1.676406 1.493489 1.509097 1.733415 1.395433 1.300762 1.273554 1.240733 1.377514 1.368644 1.146659 1.542856 1.353644 1.782786 1.524216 1.619963 1.727424 1.455575 1.915452 1.927483 1.518977 1.808138 1.835442 1.555525 1.653667 1.712400 1.858274 1.877349 1.772687 2.486115 2.154066 2.035633 1.925693 1.832351 1.939495 1.914290 2.048734 2.054840 1.902677 2.112574 2.008180 2.438128 2.020463 2.285429 2.002996 2.082973 2.652282 2.599219 2.727157 2.654745 1.932053 2.394273 2.083653 2.537573 2.468778 2.680778 2.466839 2.613755 2.724090 2.772638 2.957409 2.857032 2.884641 2.872213 2.933214 2.957155 2.898519 2.852312 2.916689 2.799248 2.836140 2.950212 2.693486 2.745137 2.657532 2.710963 2.743310 2.801160 2.904001 2.746571 2.899398 2.760575 2.774318 2.988916 2.844386 2.906687 2.835973 2.789917 2.916082 2.895131 2.965286 3.915864 5.218883 5.477883 13.855844 13.877645 13.899584 29.741306 57.407153 57.405904 57.391116 57.407513 57.410646 57.405515 57.376193 57.399047 57.389812 57.396018 57.397569 57.382717 80.071122 105.847158 105.840757 495.200708 1.064201656372D+03 PT2358S 2018-04-10T03:02:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.021474 -0.231823 -0.288729 -0.007618 -0.373219 -0.372688 -0.316359 -0.304384 -0.419501 0.302215 0.234227 -0.328869 -0.369226 -0.249636 -0.228157 -0.542737 0.242180 0.230758 0.226618 0.258878 0.216022 0.238181 0.214622 0.223919 0.259315 0.245782 0.233664 0.228785 0.241663 0.237808 0.219783 0.00000 -9.97580 -9.96128 -9.95014 -9.94959 -9.94475 -9.93464 -9.92650 -9.91574 -9.91530 -9.91250 -9.90708 -7.62505 -5.64857 -5.64191 -5.63561 -0.97869 -0.94393 -0.88631 -0.78578 -0.72508 -0.71634 -0.69073 -0.67597 -0.64129 -0.62847 -0.60485 -0.56786 -0.54931 -0.54406 -0.50211 -0.48982 -0.46081 -0.44083 -0.43332 -0.42985 -0.42780 -0.42095 -0.41790 -0.40405 -0.39984 -0.38053 -0.37826 -0.36674 -0.34882 -0.33815 -0.33597 -0.32985 -0.32394 -0.30686 -0.29391 -0.28837 -0.28190 -0.26723 -0.23509 -0.21699 -0.20440 -0.18308 -0.16208 -0.06581 -0.03961 -0.03138 0.02963 0.04427 0.06993 0.07132 0.08855 0.08898 0.09422 0.10204 0.11108 0.12078 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.02326 -18.80372 -18.76868 -14.05137 -9.97977 -9.97580 -9.96128 -9.95014 -9.94959 -9.94475 -9.93464 -9.92650 -9.91574 -9.91530 -9.91250 -9.90708 -7.62505 -5.64857 -5.64191 -5.63561 -0.97869 -0.94393 -0.88631 -0.78578 -0.72508 -0.71634 -0.69073 -0.67597 -0.64129 -0.62847 -0.60485 -0.56786 -0.54931 -0.54406 -0.50211 -0.48982 -0.46081 -0.44083 -0.43332 -0.42985 -0.42780 -0.42095 -0.41790 -0.40405 -0.39984 -0.38053 -0.37826 -0.36674 -0.34882 -0.33815 -0.33597 -0.32985 -0.32394 -0.30686 -0.29391 -0.28837 -0.28190 -0.26723 -0.23509 -0.21699 -0.20440 -0.18308 -0.16208 -0.06581 -0.03961 -0.03138 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74104 1.22736 0.97765 1.00890 1.06134 0.89483 1.80950 1.79791 1.78842 0.21006 0.21241 0.21365 0.82969 0.67070 0.55697 0.95223 0.78040 0.31694 1.13243 0.85934 0.95049 0.90106 1.05496 1.35042 0.99447 0.29568 0.48881 0.21680 1.13232 0.85936 0.94162 0.91398 1.17037 0.98771 1.27302 0.38907 0.17821 0.43964 1.15924 0.83105 0.82834 0.67086 0.96686 1.13682 0.95771 0.04144 0.39755 0.03207 1.17430 0.81417 0.73588 0.62824 0.96996 0.91940 0.75667 0.17524 0.13179 0.05787 1.17428 0.81419 0.73559 0.61709 0.77732 0.91709 0.95698 0.05844 0.14095 0.16436 1.17441 0.81416 0.74619 0.60925 0.74272 0.92283 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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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050010 -0.244449 -0.285308 -0.021921 -0.363505 -0.356296 -0.308531 -0.302681 -0.389058 0.300815 0.226199 -0.325709 -0.357838 -0.247195 -0.230209 -0.543394 0.246270 0.235628 0.229459 0.256314 0.218718 0.223121 0.208168 0.225148 0.260285 0.241771 0.231118 0.227467 0.244549 0.234258 0.216815 0.00000 5.66219418e-01 -4.74839427e-01 -1.68983144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4392 -1.2069 -4.2951 4.6879 -97.2185 -91.5629 -112.7323 -3.5771 -9.3957 1.7382 3.2861 8.9417 -12.2278 -3.5771 -9.3957 1.7382 58.7266 -26.4201 -94.8401 22.0262 6.7740 2.7762 6.0289 -12.8192 -21.9773 16.2218 -3111.5719 -887.7832 -1303.0885 -149.3741 -181.6999 -160.0381 -162.8976 52.3099 -213.3929 -637.7476 -771.3934 -371.3303 -78.9690 11.2277 -69.0503 0 -1068.5572999 3.599E-9 3.199E-5 2.4431106,6.6479255,-9.0910362,-2.6594951,-6.9854834,1.2922996 C01 [X(C12H15N1O2S1)] 0.5662194 -0.4748394 -1.6898314 @ -0.000032739 -0.000004415 0.000001898 -0.000007705 0.000017963 0.000050996 -0.000037046 0.000025410 -0.000086728 0.000048854 0.000003449 0.000059736 0.000019148 0.000033637 0.000010811 0.000019141 0.000088659 0.000062165 0.000016401 -0.000020520 -0.000011293 -0.000027630 -0.000026007 -0.000059164 0.000029109 0.000013016 -0.000080659 -0.000034173 -0.000082419 -0.000004553 -0.000027777 -0.000003312 0.000088977 0.000067256 0.000058364 -0.000025471 0.000059172 0.000056188 -0.000014279 -0.000049468 0.000002228 0.000031724 -0.000021194 -0.000069302 -0.000020487 0.000018708 -0.000031131 0.000035102 -0.000002514 -0.000007838 -0.000009327 -0.000006217 -0.000009074 0.000002124 0.000012685 -0.000005299 -0.000032562 0.000006403 -0.000032485 0.000001811 -0.000004004 0.000003383 -0.000001146 -0.000003653 0.000005508 0.000010261 0.000002035 0.000002725 0.000006955 0.000001619 0.000000545 0.000005093 -0.000006648 -0.000014167 0.000002667 -0.000018182 -0.000010210 -0.000010565 0.000004007 -0.000011605 0.000000077 -0.000004752 -0.000007633 -0.000004098 -0.000007855 0.000011402 0.000006069 -0.000000434 0.000016072 -0.000013008 -0.000012548 -0.000003131 -0.000003126 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000292384 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28337.inp" -scrdir="/scratch/" chk=000292384-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292384 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 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 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| 0.000156 0.000057 0.030660 0.008512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.083355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.6383166663 198 456 198 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327130 0.000000 4.056542 4.481965 0.000000 2.737662 2.892020 3.119629 0.000000 4.140894 2.484973 3.183802 1.484006 0.000000 3.133510 2.491789 4.270617 1.482064 2.465496 0.000000 5.083258 1.471725 3.378895 2.477481 1.542971 2.888400 0.000000 4.320213 1.474934 4.398853 2.471910 2.880504 1.540471 2.410547 0.000000 1.724989 4.193690 2.844052 1.372686 2.535536 2.502640 3.621328 3.596877 0.000000 2.769514 5.061475 2.401441 2.469540 2.940141 3.862866 4.091408 4.781975 1.503945 0.000000 3.813841 5.239361 1.407797 3.229365 3.322743 4.617789 4.056978 5.149489 2.567472 1.427789 0.000000 3.347756 6.212038 3.696621 3.516304 3.902310 4.841429 5.246611 5.961308 2.520184 1.415756 2.440131 0.000000 4.977437 6.482205 2.488140 4.567624 4.463019 5.996107 5.182628 6.522735 3.860621 2.471298 1.415978 2.819970 0.000000 4.635831 7.284037 4.234422 4.770061 4.900279 6.165437 6.151470 7.177398 3.829739 2.466685 2.828446 1.411804 2.449608 0.000000 5.312516 7.398100 3.760972 5.193051 5.131782 6.650293 6.121619 7.413969 4.347969 2.847072 2.447417 2.439630 1.412786 1.411948 0.000000 5.363410 5.354665 1.466368 4.519229 4.407118 5.557013 4.241177 5.405335 4.294078 3.738541 2.459395 4.894177 2.879881 5.127784 4.290475 0.000000 4.375795 3.438562 2.751134 2.128821 1.099656 3.415014 2.189394 3.871834 2.653252 2.443190 2.600565 3.308441 3.539514 4.077876 4.171649 3.913564 0.000000 4.678572 2.748374 4.263023 2.112397 1.109026 2.731393 2.176290 3.284374 3.197796 3.647627 4.233229 4.319579 5.266328 5.322230 5.731710 5.481456 1.794276 0.000000 3.777227 2.775948 5.152498 2.115358 2.747860 1.107988 3.314258 2.182052 3.167080 4.443019 5.339278 5.201037 6.651060 6.532340 7.157656 6.473051 3.746711 2.545927 0.000000 2.523755 3.453669 4.603565 2.104898 3.402285 1.104075 3.871606 2.200351 2.564645 4.060344 4.909321 4.975440 6.297514 6.347864 6.906125 5.885381 4.220320 3.729547 1.799755 0.000000 6.101542 2.061563 4.051482 3.436684 2.190773 3.869240 1.102474 3.337254 4.555114 4.814846 4.657365 5.854519 5.587504 6.608959 6.490559 4.709792 2.569864 2.490706 4.101115 4.904223 0.000000 5.004103 2.127491 2.629683 2.761230 2.176210 3.296193 1.108874 2.686578 3.615341 3.957920 3.613844 5.256833 4.730250 6.075787 5.851670 3.287910 2.501000 3.089778 3.995382 4.083241 1.812328 0.000000 4.215427 2.126553 3.892646 2.768560 3.299151 2.181949 2.687886 1.110588 3.604200 4.701022 4.850341 6.003967 6.217781 7.154371 7.240683 4.735735 4.102538 3.979599 3.098732 2.505394 3.674510 2.484838 0.000000 4.999234 2.063792 5.473106 3.430413 3.860039 2.187077 3.335964 1.102020 4.522784 5.800974 6.234143 6.925537 7.615920 8.187546 8.485179 6.430106 4.900345 4.066319 2.490189 2.595021 4.114425 3.674076 1.808112 0.000000 3.164456 6.450149 4.558115 3.651758 4.218367 4.776302 5.671544 6.086436 2.689813 2.158939 3.425622 1.094859 3.914156 2.181547 3.436031 5.849851 3.839567 4.426496 4.967494 4.807399 6.319108 5.830066 6.260223 6.948091 0.000000 5.858930 6.916869 2.761964 5.343063 5.115191 6.724860 5.573648 7.051174 4.749217 3.465176 2.186712 3.913753 1.093920 3.436435 2.171599 2.559414 4.188892 5.975512 7.439307 7.058664 5.876377 4.977490 6.641099 8.147101 5.007758 0.000000 5.329799 8.199917 5.328670 5.637660 5.772027 6.979440 7.099664 8.089390 4.695476 3.453428 3.922998 2.176367 3.443596 1.094577 2.181449 6.199781 4.974337 6.052711 7.238199 7.126533 7.516228 7.102081 8.132610 9.065020 2.514291 4.342087 0.000000 6.359553 8.381600 4.653727 6.270751 6.121592 7.734743 7.054738 8.463315 5.443164 3.942646 3.437134 3.435969 2.171957 2.180544 1.095596 4.937934 5.112056 6.687509 8.227418 8.001281 7.330753 6.759430 8.269776 9.542739 4.347721 2.490210 2.519592 0.000000 5.645591 5.036059 2.049302 4.699836 4.628829 5.488271 4.128741 5.057668 4.673837 4.441327 3.333311 5.718172 3.952061 6.108302 5.357743 1.100039 4.367083 5.716835 6.458590 5.803890 4.624477 3.050789 4.256415 5.995268 6.593959 3.653366 7.194011 6.034934 0.000000 5.530915 6.337289 2.130539 5.205923 5.284867 6.261345 5.268185 6.230146 4.716186 4.034943 2.744947 5.038972 2.854568 5.113778 4.179302 1.106401 4.742664 6.356864 7.214362 6.436161 5.788894 4.327489 5.494380 7.237984 6.017191 2.397497 6.136842 4.709894 1.804110 0.000000 6.178021 5.630295 2.137912 5.015330 4.581971 6.135542 4.366058 5.947017 4.915885 4.178559 2.822368 5.199051 2.881410 5.237692 4.245386 1.107489 3.932387 5.573834 6.949348 6.610363 4.580605 3.506973 5.398096 6.986176 6.210793 2.321126 6.268505 4.745018 1.804438 1.810214 0.000000 C12H15NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1/rA:31S1OONCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s9;s3s10;s10;s11;s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6843817 0.3627576 0.2932656 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= 8515 NPrTT= 42575 LenC2= 7859 LenP2D= 25844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1068.37965334329 -1068.42319302940 -0.043539686113 -1068.50607150206 -0.082878472654 -1068.13099987221 0.375071629847 -1068.51435522106 -0.383355348848 -1068.55614214611 -0.041786925055 -1068.55714689895 -0.001004752834 -1068.55727423519 -0.000127336244 -1068.55728721108 -0.000012975892 -1068.55737177539 -0.000084564304 -1068.55737040686 0.000001368528 -1068.55737247565 -0.000002068792 -1068.55737252414 -0.000000048491 -1068.55737261527 -0.000000091130 -1068.55737262487 -0.000000009597 -1068.55737262509 -0.000000000219 -1068.55737262509 -0.000000000001 -1068.55737262509 0.000000000000 -1068.55737263 18 1.064201347064e+03 -4.978542374278e+03 1.611145337923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023939. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 3.81D+02 1.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.19D+02 1.88D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 5.49D-01 5.66D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 3.00D-04 1.40D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 3.22D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.90D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.05D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.811 -1.158 167.189 -12.496 4.324 122.318 329.454 2.992 343.140 -23.484 34.278 240.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2036.500S 2018-04-10T03:11:23.000+02:00 -88.02328 -18.80373 -18.76869 -14.05139 -9.97976 -9.97579 -9.96128 -9.95014 -9.94959 -9.94475 -9.93465 -9.92649 -9.91574 -9.91531 -9.91249 -9.90708 -7.62506 -5.64858 -5.64192 -5.63562 -0.97869 -0.94394 -0.88631 -0.78578 -0.72508 -0.71635 -0.69073 -0.67597 -0.64129 -0.62847 -0.60485 -0.56786 -0.54931 -0.54406 -0.50211 -0.48982 -0.46081 -0.44084 -0.43333 -0.42985 -0.42780 -0.42096 -0.41791 -0.40405 -0.39984 -0.38053 -0.37826 -0.36674 -0.34882 -0.33816 -0.33597 -0.32985 -0.32394 -0.30687 -0.29392 -0.28837 -0.28190 -0.26723 -0.23509 -0.21699 -0.20441 -0.18308 -0.16210 -0.06581 -0.03961 -0.03138 0.02961 0.04426 0.06992 0.07132 0.08855 0.08899 0.09423 0.10206 0.11107 0.12078 0.12543 0.13011 0.13722 0.14280 0.14490 0.14703 0.15564 0.15986 0.16826 0.17091 0.17904 0.18268 0.18656 0.19964 0.20269 0.21110 0.21960 0.23570 0.23992 0.24877 0.25784 0.27413 0.27860 0.28140 0.28644 0.28870 0.30234 0.31591 0.32909 0.33505 0.33761 0.34637 0.35144 0.35344 0.37004 0.37594 0.37726 0.38047 0.38773 0.39488 0.39907 0.41308 0.42205 0.42387 0.44185 0.44629 0.45269 0.47428 0.49506 0.49711 0.51178 0.52822 0.54681 0.56146 0.59720 0.60509 0.61920 0.62434 0.62698 0.65032 0.66305 0.69568 0.71007 0.72340 0.72731 0.76226 0.79003 0.83815 0.84499 0.86898 0.88395 0.90120 0.91429 0.93314 0.94618 0.96380 0.97433 0.98704 1.00483 1.01553 1.02853 1.04771 1.05067 1.09500 1.09663 1.10943 1.13380 1.13782 1.15174 1.16617 1.18492 1.19970 1.21104 1.22463 1.25485 1.28733 1.33701 1.46556 1.48936 1.50130 1.68970 1.80151 5.16307 5.20982 5.21811 7.47652 22.29618 22.45336 22.50474 22.52354 22.53908 22.57596 22.59030 22.59959 22.64232 22.66201 22.68211 22.77650 31.48908 41.51344 41.56224 191.72030 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050165 -0.244485 -0.285273 -0.022105 -0.363266 -0.356424 -0.308678 -0.302462 -0.388892 0.300936 0.226078 -0.325776 -0.357755 -0.247113 -0.230272 -0.543461 0.246265 0.235570 0.229493 0.256357 0.218727 0.223190 0.208102 0.225123 0.260299 0.241760 0.231086 0.227476 0.244564 0.234263 0.216840 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 S O O N C C C C C C C C C C C C -0.050165 -0.244485 -0.285273 -0.022105 0.118569 0.129426 0.133240 0.130763 -0.388892 0.300936 0.226078 -0.065477 -0.115996 -0.016028 -0.002796 0.152207 0.00000 4.95500054e-01 -1.67523723e+00 -5.90532194e-01 1.93810778e+02 -1.15774546e+00 1.67188694e+02 -1.24961354e+01 4.32407171e+00 1.22317645e+02 -8.7844 -0.0025 -0.0019 -0.0011 7.4555 10.9162 34.9546 57.2938 76.5923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7846 57.1076 76.4575 79.4307 98.1021 137.3309 167.2321 196.5280 227.2477 248.8840 266.8703 284.7827 322.7236 332.9999 395.0009 407.7972 440.9178 457.1680 486.3219 502.3599 546.3688 560.5363 602.8501 632.0829 658.8254 736.4394 754.1948 757.4652 793.5755 830.9212 841.6606 853.9310 892.7104 938.2902 974.1301 976.5109 983.2246 1009.9769 1016.7984 1042.7421 1045.9002 1069.7857 1107.8397 1111.4063 1112.6510 1149.8126 1164.8623 1173.3488 1189.0332 1205.9448 1222.6375 1243.8878 1265.3318 1271.3979 1281.4013 1324.3501 1339.4226 1348.5403 1363.8600 1373.3843 1420.2187 1435.1134 1447.0223 1448.5916 1450.5564 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