Gaussian 09 GINC-KIMIK2073 CBGUSER 000070647 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21942.inp" -scrdir="/scratch/" chk=000070647.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070647 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 1 1 1 1 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 2 3 5 8 5 6 14 15 16 17 7 18 19 8 9 10 11 20 12 21 12 13 22 23 24 25 1.4499 1.45 1.7733 1.7615 1.5148 1.5256 1.0959 1.097 1.095 1.0942 1.5065 1.0974 1.0974 1.3989 1.4046 1.3982 1.3969 1.0887 1.392 1.0865 1.3923 1.4918 1.0867 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 5 5 6 6 14 1 1 1 4 4 16 4 4 4 7 7 18 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 11 11 11 23 23 24 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 5 8 5 8 8 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 8 9 9 7 10 10 11 20 20 12 21 21 12 13 13 11 22 22 23 24 25 24 25 25 121.6474 108.0246 106.3855 107.4299 107.037 105.2032 110.7613 109.436 110.3446 109.0738 109.9832 107.1613 110.8424 107.9667 107.1957 111.1997 111.0699 108.4139 114.7262 109.5385 107.7683 108.1508 109.2634 107.1399 124.1217 118.164 117.6615 121.3978 116.9476 121.6545 121.1208 119.4607 119.4185 119.621 121.0836 119.2954 120.0712 119.9466 119.982 119.8621 119.3435 120.7938 110.0643 111.3275 110.9837 108.5746 108.7987 106.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 6 6 9 9 6 6 8 8 1 1 7 7 7 7 20 20 8 8 21 21 9 9 13 13 9 9 9 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 1 16 17 1 16 17 1 16 17 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 1 10 1 10 11 20 11 20 12 21 12 21 12 13 12 13 11 22 11 22 10 22 10 22 23 24 25 23 24 25 -73.1599 164.819 48.2058 153.9588 31.9377 -84.6756 40.1588 -81.8623 161.5244 105.2302 -74.8722 -123.3088 56.5888 -9.2342 170.6633 -65.8281 54.2835 175.115 173.8827 -66.0057 54.8259 56.2015 176.3132 -62.8553 57.6332 -64.1927 179.5695 178.1381 56.3122 -59.9256 -64.6077 173.5664 57.3286 -24.06 158.6473 98.5179 -78.7747 -145.1801 37.5273 1.5493 -178.3435 178.8544 -1.0383 178.5348 -1.3893 1.0652 -178.8589 -179.4954 0.4937 0.4019 -179.609 -0.4619 179.3737 179.4623 -0.7021 0.24 179.964 -179.7492 -0.0252 -0.2088 -179.9288 179.9556 0.2357 85.6628 -153.8959 -34.8357 -94.5015 25.9398 145.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5339 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.40D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00124 0.00722 0.00936 0.01432 0.01708 0.01776 0.02080 0.02105 0.02155 0.02196 0.02255 0.02929 0.03369 0.04564 0.04816 0.05377 0.05821 0.06012 0.07019 0.07417 0.07725 0.08387 0.08675 0.09016 0.09555 0.10068 0.11721 0.12216 0.12600 0.14057 0.15957 0.15982 0.16005 0.16048 0.16230 0.16378 0.18437 0.19293 0.20707 0.22615 0.23616 0.23933 0.25076 0.27076 0.29572 0.30018 0.31496 0.33921 0.33973 0.34043 0.34092 0.34230 0.34273 0.34283 0.34369 0.34599 0.34782 0.35136 0.35234 0.35457 0.40992 0.42042 0.45585 0.46108 0.46458 0.47270 0.48653 0.90695 RFO step: Lambda=-4.64684896D-07. 1 2 0.00005142 0.00000000 0.00000198 0.00000198 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 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 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 3.09782 3.09291 3.64876 3.57602 2.89498 2.92185 2.09087 2.09268 2.08244 2.08081 2.88958 2.09793 2.08996 2.66829 2.68552 2.66029 2.67279 2.07511 2.65872 2.06945 2.68661 2.86828 2.07103 2.08929 2.09012 2.08478 2.08905 1.85311 1.90911 1.94405 1.89222 1.74511 1.97032 1.89573 1.89140 1.90450 1.93425 1.86430 1.85347 1.83334 1.80513 2.01073 1.99077 1.94750 2.03748 1.89465 1.89862 1.87858 1.89535 1.85039 2.18379 2.07326 2.02471 2.11702 2.01318 2.15288 2.14289 2.06257 2.07772 2.07419 2.09135 2.11748 2.06872 2.11167 2.10279 2.10272 2.08941 2.09105 1.94053 1.93866 1.95009 1.86837 1.88261 1.88017 -1.09294 3.05225 1.00822 2.88857 0.75058 -1.29345 0.89152 -1.24647 2.99268 1.56356 -1.56253 -2.41377 0.74333 -0.37746 2.77964 -1.23714 0.78416 3.06973 2.93143 -1.33046 0.95511 0.91222 2.93352 -1.06410 0.93335 -1.19243 3.08471 3.04299 0.91720 -1.08884 -1.19202 2.96538 0.95934 -0.29078 2.91059 1.84339 -1.23842 -2.44383 0.75755 0.09511 -3.06326 -3.10477 0.02004 3.08475 -0.05491 -0.00244 3.14108 3.10579 -0.05454 -0.01993 3.10291 -0.01441 3.13111 3.12524 -0.01242 0.00164 -3.14112 -3.12092 0.01951 0.01473 -3.12570 -3.13077 0.01199 2.17421 -2.03026 0.06977 -0.96338 1.11533 -3.06782 0.00010 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00015 0.00011 -0.00013 -0.00002 -0.00016 0.00000 0.00010 -0.00005 0.00003 0.00002 0.00008 -0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00017 -0.00019 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00007 0.00000 -0.00001 0.00004 -0.00003 -0.00004 -0.00025 0.00003 0.00049 -0.00015 -0.00011 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00013 -0.00001 0.00001 -0.00003 0.00004 0.00008 0.00015 -0.00005 -0.00011 -0.00001 -0.00013 -0.00003 0.00008 0.00004 -0.00004 -0.00010 -0.00008 0.00015 0.00028 0.00009 -0.00013 -0.00035 0.00012 0.00008 -0.00011 0.00001 -0.00005 -0.00003 -0.00026 -0.00008 0.00001 0.00016 0.00005 0.00005 0.00020 0.00013 -0.00021 -0.00003 -0.00010 0.00001 0.00015 -0.00001 -0.00012 -0.00005 0.00007 -0.00002 0.00007 -0.00007 0.00000 0.00014 -0.00003 -0.00011 0.00001 0.00002 -0.00004 -0.00009 0.00002 0.00006 0.00016 0.00008 -0.00016 0.00011 -0.00016 -0.00004 0.00103 0.00101 0.00097 0.00095 0.00094 0.00090 0.00124 0.00123 0.00119 -0.00070 -0.00131 -0.00069 -0.00130 -0.00080 -0.00141 -0.00021 -0.00039 -0.00009 -0.00034 -0.00052 -0.00022 -0.00028 -0.00046 -0.00016 -0.00159 -0.00179 -0.00176 -0.00142 -0.00162 -0.00158 -0.00149 -0.00169 -0.00165 0.00224 0.00176 0.00252 0.00204 0.00246 0.00199 -0.00084 -0.00018 -0.00037 0.00029 0.00033 0.00048 -0.00011 0.00004 0.00028 0.00041 -0.00034 -0.00021 -0.00001 0.00099 -0.00015 0.00084 0.00021 -0.00003 0.00007 -0.00017 -0.00004 0.00019 -0.00106 -0.00082 -0.00327 -0.00297 -0.00308 -0.00225 -0.00194 -0.00205 0.00027 -0.00003 -0.00046 0.00020 0.00011 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00014 0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00018 0.00005 0.00010 0.00000 0.00015 0.00002 -0.00007 -0.00003 0.00006 0.00008 0.00011 -0.00015 -0.00028 -0.00009 0.00010 0.00035 -0.00011 -0.00006 0.00011 0.00000 0.00005 0.00002 0.00025 0.00006 -0.00001 -0.00016 -0.00005 -0.00004 -0.00020 -0.00013 0.00022 0.00003 0.00010 -0.00001 -0.00014 0.00000 0.00012 0.00004 -0.00008 0.00003 -0.00008 0.00008 0.00000 -0.00015 0.00004 0.00011 -0.00001 0.00003 -0.00002 0.00009 -0.00003 -0.00006 -0.00017 -0.00011 0.00019 -0.00016 0.00020 0.00005 -0.00104 -0.00102 -0.00099 -0.00100 -0.00098 -0.00095 -0.00126 -0.00124 -0.00121 0.00074 0.00132 0.00076 0.00133 0.00085 0.00142 0.00018 0.00034 0.00007 0.00030 0.00045 0.00018 0.00025 0.00040 0.00013 0.00163 0.00183 0.00179 0.00147 0.00167 0.00164 0.00153 0.00173 0.00169 -0.00222 -0.00172 -0.00251 -0.00200 -0.00245 -0.00194 0.00078 0.00016 0.00029 -0.00034 -0.00033 -0.00049 0.00014 -0.00003 -0.00020 -0.00039 0.00039 0.00020 0.00000 -0.00112 0.00017 -0.00095 -0.00022 0.00002 -0.00003 0.00021 0.00004 -0.00020 0.00115 0.00091 0.00336 0.00297 0.00310 0.00222 0.00183 0.00196 0.00002 0.00000 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00005 0.00002 -0.00002 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00003 -0.00006 -0.00003 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00004 0.00004 0.00004 0.00002 0.00005 0.00001 0.00004 0.00001 0.00004 -0.00005 -0.00002 -0.00009 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00007 0.00003 0.00004 0.00000 -0.00001 -0.00012 0.00001 -0.00010 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00010 0.00009 0.00009 0.00000 0.00002 -0.00002 -0.00011 -0.00009 3.09784 3.09292 3.64878 3.57607 2.89498 2.92185 2.09087 2.09268 2.08244 2.08081 2.88957 2.09793 2.08996 2.66827 2.68556 2.66030 2.67276 2.07511 2.65870 2.06944 2.68663 2.86828 2.07104 2.08930 2.09014 2.08476 2.08909 1.85310 1.90911 1.94405 1.89220 1.74511 1.97032 1.89574 1.89140 1.90451 1.93425 1.86428 1.85345 1.83332 1.80514 2.01073 1.99077 1.94751 2.03747 1.89465 1.89863 1.87858 1.89535 1.85039 2.18380 2.07325 2.02470 2.11702 2.01316 2.15290 2.14288 2.06258 2.07772 2.07418 2.09136 2.11748 2.06873 2.11172 2.10273 2.10272 2.08941 2.09105 1.94052 1.93863 1.95012 1.86832 1.88265 1.88018 -1.09296 3.05224 1.00820 2.88852 0.75054 -1.29350 0.89150 -1.24648 2.99267 1.56360 -1.56252 -2.41371 0.74336 -0.37741 2.77966 -1.23716 0.78411 3.06971 2.93139 -1.33053 0.95507 0.91219 2.93346 -1.06413 0.93339 -1.19240 3.08475 3.04304 0.91726 -1.08878 -1.19198 2.96542 0.95938 -0.29077 2.91064 1.84340 -1.23838 -2.44381 0.75759 0.09506 -3.06328 -3.10486 0.01999 3.08476 -0.05493 -0.00241 3.14109 3.10587 -0.05451 -0.01990 3.10291 -0.01441 3.13099 3.12525 -0.01252 0.00163 -3.14112 -3.12089 0.01955 0.01472 -3.12572 -3.13067 0.01208 2.17430 -2.03026 0.06979 -0.96341 1.11522 -3.06791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000040 0.000209 0.000051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.155270e-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 1 1 1 1 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 2 3 5 8 5 6 14 15 16 17 7 18 19 8 9 10 11 20 12 21 12 13 22 23 24 25 1.6393 1.6367 1.9308 1.8923 1.532 1.5462 1.1064 1.1074 1.102 1.1011 1.5291 1.1102 1.106 1.412 1.4211 1.4078 1.4144 1.0981 1.4069 1.0951 1.4217 1.5178 1.0959 1.1056 1.106 1.1032 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001 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 2 2 2 3 3 5 5 5 5 6 6 14 1 1 1 4 4 16 4 4 4 7 7 18 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 11 11 11 23 23 24 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 5 8 5 8 8 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 8 9 9 7 10 10 11 20 20 12 21 21 12 13 13 11 22 22 23 24 25 24 25 25 119.694 106.1754 109.3837 111.3859 108.4165 99.9874 112.8908 108.6172 108.3693 109.1198 110.8244 106.8164 106.1959 105.0425 103.4264 115.2061 114.0625 111.5835 116.739 108.5554 108.7829 107.6347 108.5956 106.0195 125.1222 118.7891 116.0071 121.2962 115.3464 123.351 122.7785 118.1768 119.0446 118.8426 119.8258 121.3227 118.5289 120.9899 120.4808 120.477 119.7146 119.8084 111.184 111.0769 111.7319 107.0497 107.8657 107.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 6 6 9 9 6 6 8 8 1 1 7 7 7 7 20 20 8 8 21 21 9 9 13 13 9 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 1 16 17 1 16 17 1 16 17 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 1 10 1 10 11 20 11 20 12 21 12 21 12 13 12 13 11 22 11 22 10 22 10 22 23 24 25 23 24 -62.6211 174.8811 57.7668 165.5031 43.0053 -74.109 51.0804 -71.4175 171.4682 89.5852 -89.5261 -138.2988 42.5899 -21.6268 159.2618 -70.8827 44.9291 175.8825 167.9584 -76.2298 54.7236 52.2665 168.0783 -60.9683 53.4772 -68.3214 176.741 174.3504 52.5518 -62.3858 -68.2978 169.9037 54.966 -16.6607 166.7645 105.6186 -70.9562 -140.0209 43.4043 5.4496 -175.5119 -177.8904 1.1482 176.7433 -3.1463 -0.1398 179.9706 177.9488 -3.1251 -1.1421 177.7839 -0.8255 179.3994 179.0633 -0.7119 0.0938 -179.9728 -178.8155 1.1178 0.8438 -179.0895 -179.3799 0.6868 124.5729 -116.3254 3.9976 -55.1978 63.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 184.17079999999993 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449874 0.000000 1.449987 2.531937 0.000000 2.711264 3.224424 3.870572 0.000000 1.773334 2.614953 2.605300 1.514822 0.000000 3.172241 3.956886 4.192684 1.525612 2.502116 0.000000 2.761728 3.555135 3.696427 2.553380 3.009042 1.506503 0.000000 1.761480 2.577957 2.588809 2.985255 2.808178 2.567242 1.398878 0.000000 4.044891 4.745449 4.836471 3.812127 4.403047 2.497956 1.404554 2.398737 0.000000 2.700024 3.232119 3.086203 4.370383 4.107539 3.847909 2.442299 1.398222 2.785327 0.000000 4.536482 5.134354 5.124820 4.971031 5.328413 3.797540 2.439700 2.776376 1.396880 2.409604 0.000000 4.006323 4.508437 4.398040 5.195730 5.209518 4.325374 2.820460 2.411819 2.416332 1.392049 1.392258 0.000000 6.028154 6.582155 6.569523 6.287093 6.764220 4.995761 3.800998 4.268152 2.501438 3.776338 1.491789 2.497929 0.000000 3.677302 4.156405 4.708703 1.095852 2.144839 2.149662 3.478155 4.049231 4.619231 5.441872 5.877037 6.219072 7.113413 0.000000 2.880042 2.877388 4.243677 1.097011 2.157221 2.162133 2.851256 3.147340 4.023659 4.415419 5.076657 5.236570 6.373784 1.764582 0.000000 2.354068 3.508540 2.651843 2.166405 1.094983 2.717929 3.274065 3.177041 4.569844 4.414908 5.504390 5.441629 6.892005 2.535691 3.074091 0.000000 2.342925 2.748066 3.024036 2.164198 1.094204 3.460879 4.041841 3.728243 5.442712 4.946519 6.342534 6.136143 7.792092 2.461832 2.526741 1.775727 0.000000 3.643050 4.682864 4.353683 2.156743 2.775485 1.097375 2.122213 3.117565 2.902510 4.335922 4.179446 4.760656 5.287542 2.453519 3.064806 2.541027 3.748683 0.000000 4.128723 4.695078 5.245263 2.133929 3.436118 1.097415 2.136523 3.379931 2.642030 4.537578 4.011437 4.785117 4.991564 2.449954 2.447213 3.725941 4.274458 1.765889 0.000000 4.918638 5.617537 5.750763 4.131831 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0.00074 0.00043 0.00023 -0.00022 0.00329 0.00056 -0.00036 0.00000 0.00025 -0.00087 0.00165 -0.01046 0.00247 -0.00350 0.00146 -0.00437 0.01338 0.00478 0.02292 0.00845 0.01999 0.00156 0.01067 -0.02334 0.00049 -0.02863 -0.04481 0.00953 -0.03149 0.05284 -0.04722 0.02473 -0.10424 0.07999 -0.06929 0.05530 -0.05575 -0.04390 -0.04348 -0.01846 0.01617 0.01350 -0.01638 -0.04300 0.13331 -0.02885 0.09553 0.03647 0.14403 -0.15313 0.24428 0.04853 -0.70852 -0.40744 -0.16923 -0.38965 -0.03006 0.15721 -0.28956 1.25795 -0.79165 -0.02791 -0.67446 0.67541 0.49151 -0.59935 -0.25125 0.41801 -0.36944 -0.22755 0.01053 -0.03644 -0.43611 -0.42052 -0.10179 0.68915 -0.36091 -0.78479 0.19300 0.04663 -0.13957 -0.18621 -0.14852 0.09404 0.46792 0.38094 -0.00128 0.46884 -0.31134 0.24408 0.43778 -0.32493 0.45145 0.03795 0.37999 0.48601 0.22368 -0.01658 -0.47065 -0.14404 -0.16060 -0.13202 0.06412 -0.23194 0.04671 -0.02197 0.01911 0.23522 0.01785 0.08188 -0.14618 0.07755 0.37917 0.94837 -1.10122 0.15987 0.02443 -0.21028 -0.23476 0.29362 -0.30472 0.46483 1.80547 0.90794 -1.00215 -0.23170 0.19290 0.20687 -0.19697 -0.10565 0.41577 -0.85289 0.12086 0.12234 0.01308 0.04046 -0.03513 -0.01281 -0.00449 0.04279 -0.04287 -0.04686 -0.01639 -0.00646 0.03954 0.00885 -0.13936 -0.00400 0.04394 -0.00297 -0.00052 -0.00255 0.00225 -0.00854 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74089 1.22758 0.97491 1.00619 1.13798 0.48220 1.80011 1.80021 1.80054 0.20834 0.20837 0.20708 0.75400 0.74947 0.75984 0.48906 0.42461 0.19745 1.13253 0.85909 0.95292 1.02822 1.23177 1.20723 0.97339 0.46560 0.45540 0.27874 1.13252 0.85909 0.95261 1.02827 1.23254 1.13845 1.04339 0.46631 0.39565 0.33769 1.17420 0.81426 0.71997 0.62145 0.87759 0.89220 0.92472 0.07008 0.15002 0.17488 1.17415 0.81407 0.72537 0.70703 0.93201 0.85362 0.95315 0.21183 0.05332 0.21608 1.17419 0.81417 0.72264 0.63604 0.88194 0.89600 0.92918 0.10454 0.15556 0.21879 1.17435 0.81383 0.75771 0.35962 0.93305 0.90633 0.76196 -0.20394 -0.18110 0.19467 1.17420 0.81371 0.73917 0.60698 0.86759 0.94668 0.86252 -0.02121 0.03507 0.24410 1.17432 0.81393 0.74796 0.57567 0.92161 0.93809 0.78437 0.11744 0.23683 0.24564 1.17435 0.81398 0.75796 0.51094 0.92841 0.95352 0.74843 -0.02444 0.14287 0.20703 1.17438 0.81397 0.76326 0.34476 0.92085 0.93227 0.74392 -0.12601 -0.25288 0.19664 1.17434 0.81402 0.75246 0.54378 0.92888 0.93570 0.77474 0.12732 0.12677 0.23976 1.17414 0.81429 0.72536 0.71889 0.88292 0.94181 0.93395 0.14440 0.24429 0.23049 0.51539 0.25408 0.51222 0.22549 0.50644 0.22537 0.50679 0.18903 0.51435 0.24649 0.51608 0.24286 0.51963 0.22926 0.51481 0.20747 0.51873 0.22917 0.51096 0.24683 0.51338 0.25652 0.51323 0.25848 3.4648 -5.3904 -0.8047 6.4582 -78.3530 -82.1768 -93.0432 13.9593 2.1920 1.6764 6.1713 2.3475 -8.5188 13.9593 2.1920 1.6764 61.4729 -18.2599 -4.0486 33.0037 -31.0984 -5.4544 24.1913 -17.2283 6.4278 -1.2801 -2263.9340 -866.4723 -247.4824 99.2642 11.6992 61.9682 8.9918 2.1246 -1.3736 -559.2065 -479.4827 -210.7608 5.1968 -5.2473 32.4171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639295 0.000000 1.636699 2.832710 0.000000 2.779409 3.230462 4.190464 0.000000 1.930839 2.859887 2.951549 1.531956 0.000000 3.297925 4.008679 4.630132 1.546174 2.565201 0.000000 2.889762 3.724013 4.067277 2.618452 3.093836 1.529102 0.000000 1.892348 2.885726 2.866481 3.067414 2.928564 2.610791 1.411998 0.000000 4.181248 4.939321 5.189593 3.907594 4.492061 2.539830 1.421118 2.402717 0.000000 2.800648 3.635009 3.192739 4.472885 4.215188 3.908681 2.482165 1.407764 2.811007 0.000000 4.696626 5.438881 5.418424 5.101615 5.448284 3.864897 2.489265 2.807127 1.414378 2.455537 0.000000 4.128706 4.878992 4.554497 5.315553 5.317536 4.389619 2.863333 2.423259 2.437706 1.406931 1.421693 0.000000 6.213861 6.898482 6.884451 6.445638 6.903999 5.086586 3.875913 4.324901 2.552444 3.846221 1.517828 2.552290 0.000000 3.770266 4.150476 5.066229 1.106439 2.157161 2.176133 3.541351 4.137598 4.707184 5.545235 5.995977 6.332488 7.257153 0.000000 2.830443 2.679148 4.402019 1.107399 2.154643 2.198728 2.965871 3.249514 4.207801 4.572796 5.310257 5.447067 6.651334 1.777497 0.000000 2.459054 3.754547 2.999951 2.235880 1.101978 2.790354 3.245065 3.133521 4.518666 4.309159 5.431613 5.325981 6.837177 2.671977 3.110121 0.000000 2.434735 2.968758 3.212908 2.221471 1.101118 3.544747 4.145901 3.859015 5.558025 5.069445 6.489295 6.266583 7.961878 2.518108 2.553095 1.821959 0.000000 3.890390 4.870091 4.965686 2.171550 2.868604 1.110179 2.144576 3.206504 2.883094 4.413229 4.188456 4.799556 5.295501 2.445116 3.095567 2.679025 3.851042 0.000000 4.201079 4.614100 5.635683 2.171402 3.504235 1.105959 2.154031 3.397976 2.708909 4.588638 4.094501 4.856426 5.109291 2.510630 2.488939 3.835905 4.370901 1.770116 0.000000 5.054982 5.753173 6.144628 4.210741 5.041653 2.702504 2.167752 3.398739 1.098101 3.909082 2.171255 3.431934 2.750282 4.807573 4.558964 5.041741 6.101182 2.869558 2.508391 0.000000 2.866040 3.611354 2.784919 5.091419 4.565715 4.779494 3.461063 2.171307 3.905624 1.095104 3.455982 2.186466 4.736717 6.173198 5.126710 4.671396 5.258152 5.281547 5.528704 5.003620 0.000000 4.969264 5.652467 5.161940 6.385872 6.304461 5.485147 3.959248 3.418650 3.433897 2.170056 2.184345 1.095944 2.759643 7.414871 6.481545 6.283846 7.213094 5.866428 5.932229 4.340755 2.519586 0.000000 6.697152 7.538547 7.134885 7.142022 7.429592 5.790716 4.546045 4.841496 3.309176 4.184438 2.176924 2.843210 1.105607 7.956428 7.444038 7.227020 8.493698 5.856713 5.942056 3.557279 4.947202 2.758973 0.000000 6.669546 7.134968 7.380466 7.026341 7.532837 5.751628 4.504450 4.829433 3.261128 4.216677 2.175912 2.899350 1.106046 7.879647 7.072520 7.589123 8.548234 6.115381 5.682844 3.484335 5.006293 2.869237 1.778422 0.000000 6.718589 7.403122 7.522398 6.495218 7.134611 5.029320 4.082533 4.841801 2.662316 4.636299 2.181948 3.473445 1.103216 7.178063 6.753455 7.049086 8.211596 5.137545 4.873789 2.396303 5.613576 3.829676 1.785453 1.784217 0.000000 1.2624466 0.5053627 0.4010023 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5299 LenP2D= 17796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.249460365566 -935.260355895376 -0.010895529810 -935.637880467593 -0.377524572217 -935.679496120170 -0.041615652576 -935.764644970050 -0.085148849880 -935.768059605603 -0.003414635553 -935.768482922883 -0.000423317280 -935.768599274353 -0.000116351470 -935.768605956052 -0.000006681700 -935.768606365836 -0.000000409783 -935.768706237257 -0.000099871422 -935.768706503739 -0.000000266481 -935.768706425015 0.000000078724 -935.768706531090 -0.000000106075 -935.768706532102 -0.000000001012 -935.768706532570 -0.000000000468 -935.768706532605 -0.000000000035 -935.768706532599 0.000000000006 -935.768706532604 -0.000000000005 -935.768706533 19 9.340193810006e+02 -4.085963733110e+03 1.272524780942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36316738e+00 -2.12073311e+00 -3.16589441e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.056691062 -0.107235507 -0.024101613 -0.053321930 0.053013759 0.178829792 -0.036840952 0.124016553 -0.143176755 0.000859355 -0.005618201 0.001125655 -0.023876657 -0.045186664 -0.012036164 -0.000266182 -0.004684897 0.004513114 0.005418372 -0.007693491 -0.002202743 0.035084599 -0.014675284 -0.001075244 -0.003498629 -0.000408228 0.000507190 -0.003421067 0.008562976 -0.000029707 0.012048935 -0.008242284 0.001509474 -0.004726588 0.012378096 0.000711259 0.007294823 -0.001240331 0.003787699 -0.004341891 -0.004388522 -0.000146596 -0.001026689 0.001909763 0.006246216 0.001248536 0.001497580 -0.005353944 -0.004586571 0.005503360 0.002240386 -0.001277917 -0.003743968 -0.007141534 0.004580146 -0.004042089 0.000325697 0.001498430 -0.005518365 0.000668119 -0.004649739 0.004694549 -0.000514566 0.004585937 0.003669275 0.000761897 0.005885084 -0.001251555 -0.006026409 0.003724646 0.004517712 0.000298009 0.002914888 -0.005834239 0.000280773 0.178829792 0.035708668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.843277285295 -935.845302436746 -0.002025151451 -935.845301095196 0.000001341550 -935.845302522293 -0.000001427097 -935.845381690377 -0.000079168084 -935.845381671516 0.000000018861 -935.845381635971 0.000000035544 -935.845381944159 -0.000000308188 -935.845381979690 -0.000000035531 -935.845381980824 -0.000000001134 -935.845381981045 -0.000000000222 -935.845381981064 -0.000000000019 -935.845381981073 -0.000000000009 -935.845381981 13 9.321228002867e+02 -4.007443210642e+03 1.234780667247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.277658 -18.748616 -18.745252 -9.953392 -9.952692 -9.949608 -9.939464 -9.932084 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1.349623 1.259340 1.445819 1.178629 1.149104 1.228771 1.259510 1.189144 1.213018 1.089524 1.506048 1.229956 1.023625 1.312755 1.402453 1.442606 0.950798 1.476195 1.429468 1.270747 1.302103 1.263873 1.238182 1.328751 1.320573 1.605990 1.385678 1.528580 1.851031 1.729489 1.466572 2.044723 2.020847 1.909702 1.797721 1.642073 2.045273 2.378002 2.261747 1.759743 2.197791 1.935070 2.108895 1.786987 2.199987 2.426746 1.718311 2.495315 2.501358 2.494532 3.495065 2.434679 2.415550 2.235695 2.195752 2.488002 2.466120 2.571005 2.435021 2.448332 2.651793 2.552254 2.735932 3.034695 2.961552 3.029577 2.943268 3.095080 2.991328 3.099372 2.993817 2.914383 2.561239 2.672105 2.684239 2.767598 2.837631 2.877551 2.841171 3.051161 2.780349 2.570597 2.777707 3.720078 3.104395 3.940220 4.601338 13.875765 13.873362 13.826114 29.788296 57.410161 57.414550 57.413954 57.407229 57.396013 57.392775 57.384712 57.393839 57.395811 57.386281 105.856538 105.855608 495.458944 9.321228002867D+02 PT2903.800S Fri Jun 9 02:53:36 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 S O O C C C C C C C C C C H H H H H H H H H H H H 1.031178 -0.584882 -0.586508 -0.419367 -0.640632 -0.533051 0.483528 -0.268823 -0.555858 -0.213042 0.488841 -0.417776 -0.810541 0.230531 0.262290 0.268187 0.304180 0.239161 0.241060 0.251109 0.277720 0.252100 0.242209 0.230102 0.228285 0.00000 -9.94961 -9.93946 -9.93208 -9.93186 -9.93084 -9.92491 -9.92393 -9.90841 -7.87029 -5.88995 -5.88848 -5.88716 -0.95165 -0.85744 -0.81255 -0.76705 -0.72495 -0.71564 -0.67550 -0.64617 -0.59954 -0.57808 -0.56531 -0.51658 -0.47481 -0.46058 -0.44778 -0.42298 -0.42005 -0.40909 -0.40382 -0.39361 -0.39013 -0.38245 -0.36408 -0.35873 -0.34630 -0.33887 -0.32632 -0.32159 -0.31731 -0.24910 -0.24251 -0.23327 -0.22358 -0.21925 -0.21486 -0.06791 -0.06337 -0.05980 -0.01274 -0.00013 0.02498 0.06489 0.07732 0.08480 0.08948 0.09177 0.10564 0.12976 0.13696 0.13831 0.14007 0.14723 0.15509 0.16017 0.16734 0.17218 0.18678 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74103 1.22738 0.97785 1.00516 1.12013 0.66813 1.79774 1.79741 1.79665 0.20958 0.20920 0.20812 0.70495 0.70356 0.70627 0.51443 0.44294 0.30097 1.13288 0.85893 0.97624 1.02396 1.20537 1.22234 0.82831 0.50196 0.50995 0.29791 1.13288 0.85892 0.97795 1.02037 1.22402 0.99974 1.03322 0.50683 0.39065 0.40944 1.17425 0.81428 0.71958 0.63758 0.86506 0.88745 0.92087 0.06636 0.15429 0.17609 1.17439 0.81407 0.72907 0.74159 0.92441 0.77868 0.92235 0.23208 0.07377 0.18694 1.17424 0.81420 0.72173 0.65463 0.86770 0.88342 0.92896 0.10326 0.14776 0.20834 1.17441 0.81390 0.75765 0.38626 0.91997 0.89740 0.76026 -0.21719 -0.22406 0.20101 1.17441 0.81372 0.73683 0.69327 0.79764 0.93436 0.84755 0.00698 0.02586 0.25661 1.17437 0.81396 0.74846 0.58780 0.90869 0.93230 0.77927 0.12416 0.23977 0.25393 1.17438 0.81402 0.75699 0.53647 0.91944 0.95032 0.74541 -0.01982 0.14891 0.21348 1.17445 0.81402 0.76144 0.38058 0.90805 0.91830 0.73773 -0.11670 -0.24140 0.20201 1.17439 0.81406 0.75152 0.56611 0.91918 0.92683 0.76780 0.09978 0.09512 0.24284 1.17419 0.81432 0.72329 0.73429 0.87037 0.93558 0.92885 0.14444 0.25138 0.22806 0.50982 0.26032 0.50510 0.22260 0.50497 0.23016 0.50550 0.20220 0.50900 0.26071 0.51148 0.24876 0.51536 0.24144 0.50830 0.20989 0.51412 0.24063 0.50714 0.25757 0.50642 0.25439 0.51113 0.26222 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.868502 -0.557862 -0.554000 -0.415797 -0.577365 -0.504238 0.530381 -0.287236 -0.562705 -0.239599 0.461528 -0.357622 -0.804766 0.229865 0.272303 0.264865 0.292300 0.230290 0.239756 0.243201 0.281815 0.245248 0.235297 0.239186 0.226653 0.00000 1.66204260e+00 -2.25014416e+00 -6.30891226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2245 -5.7193 -1.6036 7.2889 -79.7019 -83.3280 -93.6086 15.5935 4.4209 0.7001 5.8442 2.2182 -8.0624 15.5935 4.4209 0.7001 83.6001 -30.5809 -16.2856 39.7201 -37.0770 -14.8761 27.2171 -16.4124 3.5644 -2.1403 -2410.6258 -946.4437 -276.4158 136.9372 60.6763 93.4255 19.7458 49.9354 4.8127 -608.9850 -517.2531 -223.8985 3.3895 -3.9956 39.5451 0 -935.845382 7.003E-9 7.983E-5 4.3450506,1.6491673,-5.9942178,11.5933554,3.2868132,0.5205255 C01 [X(C10H12O2S1)] 1.6620426 -2.2501442 -0.6308912 @ -0.000032658 0.000008235 -0.000150723 -0.000023451 -0.000002462 0.000093933 0.000014141 -0.000040022 0.000030823 0.000009329 -0.000013297 -0.000002017 0.000007856 0.000031629 0.000007474 0.000013311 0.000003500 -0.000006326 -0.000221987 0.000126988 0.000074186 0.000017374 -0.000192417 -0.000002878 0.000203577 0.000084238 -0.000009977 0.000217403 0.000060893 0.000055730 -0.000057749 -0.000356371 -0.000072942 -0.000135044 0.000140526 0.000015594 -0.000060772 -0.000117351 -0.000083599 0.000001416 -0.000002317 0.000002365 -0.000001395 -0.000001455 -0.000000348 0.000003543 -0.000005834 -0.000001962 0.000001317 -0.000010961 -0.000004246 0.000002618 -0.000003303 -0.000006094 0.000003925 -0.000001933 -0.000007117 -0.000000993 0.000024136 -0.000027945 -0.000001289 -0.000003786 -0.000011268 0.000016721 0.000027033 -0.000027255 0.000024911 0.000084384 0.000041428 0.000018144 0.000079940 0.000055582 -0.000020249 0.000080008 0.000037581 184.17079999999993 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000070647 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22881.inp" -scrdir="/scratch/" chk=000070647-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 000070647 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000399 0.000097 0.031928 0.012016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.832813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.6943486559 162 372 162 52 52 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 25 25 25 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 0 184.17079999999993 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639296 0.000000 1.636699 2.832711 0.000000 2.779409 3.230463 4.190464 0.000000 1.930839 2.859887 2.951549 1.531956 0.000000 3.297925 4.008678 4.630132 1.546173 2.565201 0.000000 2.889761 3.724013 4.067277 2.618451 3.093836 1.529102 0.000000 1.892348 2.885726 2.866482 3.067415 2.928565 2.610792 1.411998 0.000000 4.181247 4.939321 5.189593 3.907594 4.492061 2.539831 1.421118 2.402716 0.000000 2.800647 3.635008 3.192739 4.472885 4.215188 3.908682 2.482166 1.407764 2.811007 0.000000 4.696626 5.438881 5.418424 5.101615 5.448285 3.864897 2.489265 2.807126 1.414378 2.455538 0.000000 4.128705 4.878992 4.554497 5.315553 5.317536 4.389619 2.863332 2.423258 2.437705 1.406932 1.421692 0.000000 6.213861 6.898481 6.884451 6.445637 6.903999 5.086587 3.875913 4.324901 2.552444 3.846221 1.517828 2.552290 0.000000 3.770266 4.150477 5.066229 1.106439 2.157161 2.176133 3.541350 4.137599 4.707184 5.545235 5.995977 6.332488 7.257153 0.000000 2.830443 2.679147 4.402019 1.107400 2.154642 2.198728 2.965871 3.249515 4.207801 4.572795 5.310257 5.447066 6.651334 1.777497 0.000000 2.459054 3.754547 2.999951 2.235879 1.101978 2.790353 3.245065 3.133521 4.518665 4.309159 5.431614 5.325980 6.837177 2.671977 3.110121 0.000000 2.434735 2.968758 3.212907 2.221471 1.101117 3.544747 4.145901 3.859015 5.558024 5.069445 6.489295 6.266582 7.961878 2.518108 2.553094 1.821959 0.000000 3.890390 4.870091 4.965686 2.171549 2.868604 1.110179 2.144575 3.206504 2.883094 4.413229 4.188456 4.799555 5.295501 2.445116 3.095567 2.679025 3.851042 0.000000 4.201079 4.614100 5.635684 2.171401 3.504235 1.105959 2.154031 3.397976 2.708909 4.588638 4.094501 4.856425 5.109291 2.510630 2.488940 3.835904 4.370901 1.770116 0.000000 5.054982 5.753173 6.144629 4.210741 5.041654 2.702505 2.167753 3.398739 1.098101 3.909082 2.171255 3.431933 2.750282 4.807573 4.558965 5.041741 6.101182 2.869558 2.508391 0.000000 2.866039 3.611354 2.784919 5.091419 4.565715 4.779494 3.461063 2.171306 3.905624 1.095103 3.455983 2.186466 4.736718 6.173198 5.126710 4.671395 5.258151 5.281546 5.528704 5.003620 0.000000 4.969264 5.652467 5.161940 6.385872 6.304462 5.485148 3.959248 3.418650 3.433897 2.170056 2.184345 1.095944 2.759642 7.414871 6.481545 6.283846 7.213094 5.866428 5.932229 4.340754 2.519587 0.000000 6.697152 7.538547 7.134885 7.142022 7.429593 5.790717 4.546046 4.841496 3.309176 4.184439 2.176924 2.843210 1.105607 7.956428 7.444039 7.227021 8.493699 5.856713 5.942056 3.557279 4.947202 2.758973 0.000000 6.669546 7.134967 7.380466 7.026341 7.532837 5.751629 4.504451 4.829433 3.261128 4.216678 2.175912 2.899350 1.106045 7.879646 7.072520 7.589123 8.548234 6.115380 5.682844 3.484335 5.006293 2.869237 1.778423 0.000000 6.718588 7.403122 7.522398 6.495217 7.134611 5.029320 4.082533 4.841800 2.662316 4.636300 2.181948 3.473444 1.103216 7.178062 6.753455 7.049085 8.211596 5.137544 4.873789 2.396303 5.613576 3.829676 1.785453 1.784218 0.000000 C10H12O2S 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 0 184.17079999999993 AuxInfo=1/0/N:13,4,6,12,10,5,9,11,7,8,2,3,1/E:(11,12)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:25SO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s1s7;s7;s8;s9;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2624465 0.5053627 0.4010023 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= 5671 NPrTT= 28274 LenC2= 5299 LenP2D= 17796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.293690002430 -934.833869696558 0.459820305872 -935.478362567502 -0.644492870943 -935.403856257597 0.074506309905 -935.714365243267 -0.310508985669 -935.789616041849 -0.075250798582 -935.842122703884 -0.052506662035 -935.844055958374 -0.001933254489 -935.845105742569 -0.001049784195 -935.845153976325 -0.000048233756 -935.845170374217 -0.000016397893 -935.845171925337 -0.000001551120 -935.845392364565 -0.000220439227 -935.845392443232 -0.000000078667 -935.845392516841 -0.000000073609 -935.845392641684 -0.000000124843 -935.845392720031 -0.000000078347 -935.845392722784 -0.000000002754 -935.845392722938 -0.000000000153 -935.845392722962 -0.000000000024 -935.845392722966 -0.000000000004 -935.845392722950 0.000000000016 -935.845392723 22 9.321227773385e+02 -4.007443071879e+03 1.234780553162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 2.99D+02 7.46D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.37D+02 2.80D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 3.43D-01 9.23D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 1.96D-04 1.56D-03. 50 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 2.10D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 2.15D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.00D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.335 3.734 141.248 -0.501 1.186 89.036 296.519 -5.043 303.952 7.585 15.601 204.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.400S Fri Jun 9 02:58:03 2017 -88.27766 -18.74862 -18.74525 -9.95339 -9.95270 -9.94961 -9.93947 -9.93208 -9.93186 -9.93084 -9.92491 -9.92394 -9.90841 -7.87029 -5.88995 -5.88848 -5.88716 -0.95165 -0.85744 -0.81256 -0.76705 -0.72496 -0.71564 -0.67550 -0.64617 -0.59954 -0.57808 -0.56532 -0.51658 -0.47482 -0.46058 -0.44778 -0.42298 -0.42005 -0.40909 -0.40382 -0.39360 -0.39013 -0.38245 -0.36408 -0.35873 -0.34630 -0.33887 -0.32632 -0.32159 -0.31731 -0.24910 -0.24251 -0.23327 -0.22358 -0.21925 -0.21486 -0.06790 -0.06337 -0.05980 -0.01274 -0.00013 0.02499 0.06490 0.07732 0.08480 0.08948 0.09177 0.10564 0.12976 0.13696 0.13831 0.14007 0.14724 0.15509 0.16018 0.16734 0.17219 0.18679 0.19039 0.21307 0.23183 0.23332 0.23533 0.25624 0.25717 0.27039 0.27601 0.28514 0.29401 0.30634 0.31388 0.32819 0.34502 0.34913 0.36184 0.36550 0.37045 0.38274 0.38394 0.39981 0.41767 0.42402 0.42963 0.45346 0.47163 0.48234 0.49318 0.49715 0.51422 0.55073 0.57890 0.59496 0.61076 0.61259 0.64398 0.66222 0.71511 0.73557 0.74462 0.76106 0.78667 0.79428 0.80335 0.81253 0.86033 0.87669 0.89112 0.91676 0.94393 0.96346 0.97025 1.00829 1.00976 1.02243 1.04850 1.08012 1.10284 1.10673 1.12883 1.15809 1.17255 1.19477 1.21318 1.26119 1.30617 1.36017 1.40383 1.45862 1.50502 5.09768 5.11493 5.17790 7.45083 22.28668 22.49765 22.52501 22.56471 22.59504 22.61837 22.64681 22.67700 22.69463 22.77819 41.43378 41.45055 191.70508 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.868551 -0.557881 -0.553991 -0.415565 -0.577437 -0.504302 0.530376 -0.287514 -0.562608 -0.239411 0.461452 -0.357636 -0.804691 0.229826 0.272237 0.264856 0.292306 0.230297 0.239757 0.243188 0.281828 0.245246 0.235292 0.239175 0.226650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.868551 -0.557881 -0.553991 0.086498 -0.020276 -0.034247 0.530376 -0.287514 -0.319420 0.042417 0.461452 -0.112391 -0.103573 0.00000 -1.79427259e+00 2.13658159e+00 -6.62729322e-01 1.75334816e+02 3.73426992e+00 1.41248121e+02 -5.00628860e-01 1.18603641e+00 8.90358158e+01 -6.0694 0.0009 0.0018 0.0024 10.4575 10.9344 50.7321 52.4370 75.2046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7252 52.3226 75.1972 157.7317 177.9927 182.8812 206.6639 250.2247 271.7881 288.8013 346.9217 376.7446 379.9962 393.8807 446.1706 461.2617 521.3108 554.9316 598.5190 607.9894 703.6846 718.8836 793.5681 824.9708 842.0244 861.1474 893.1651 905.6790 917.6469 945.6419 967.2833 1002.0484 1009.9348 1032.1507 1050.4799 1077.7657 1120.4539 1145.5917 1176.5950 1180.6745 1243.2021 1245.9249 1265.9507 1283.9740 1339.1017 1363.3138 1382.1027 1397.6812 1404.0791 1417.7017 1450.3488 1462.9014 1468.9771 1471.1500 1482.6814 1585.2554 1610.3712 2967.4543 2982.3848 2994.1138 3035.9430 3044.5209 3055.4376 3062.8470 3089.0628 3113.2592 3135.5824 3141.0269 3157.5250 3.2666 1.1223 3.8583 5.3892 3.5007 5.6485 3.3513 6.0800 4.0258 2.1668 4.6034 4.9505 4.5218 4.5227 2.8962 3.8740 2.8993 4.0047 4.8782 4.4813 4.1861 3.5695 11.0048 1.3282 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