Gaussian 09 GINC-KIMIK2035 CBGUSER 000030801 EM64L-G09RevD.01 1-May-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 453.95753999999977 0 1 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4175.inp" -scrdir="/scratch/" chk=000030801.chk nprocshared=4 mem=7GB #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 000030801 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 28 127 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 28 12 6 7 12 19 8 10 9 11 13 20 14 21 15 22 16 23 17 24 18 25 17 26 18 27 2.0775 2.0776 1.3599 0.9809 1.223 1.4914 1.5349 1.5347 1.1022 1.3948 1.3948 1.3735 1.3736 1.3949 1.0869 1.3949 1.0853 1.3948 1.0863 1.3949 1.0836 1.3949 1.0871 1.3948 1.0872 1.3948 1.0872 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 6 7 7 12 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 3 3 4 8 8 17 9 9 18 10 10 17 11 11 18 1 1 13 2 2 14 3 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 28 7 12 19 12 19 19 8 10 10 9 11 11 13 20 20 14 21 21 15 22 22 16 23 23 4 5 5 17 24 24 18 25 25 17 26 26 18 27 27 13 15 15 14 16 16 111.8349 113.0523 114.0934 106.4839 112.4798 106.5395 103.1937 120.0188 119.9845 119.9967 118.4449 118.4063 123.1489 120.0006 120.7744 119.225 118.4243 122.0184 119.5571 120.0022 121.856 118.1316 118.4302 123.4305 118.1258 122.8567 112.1049 124.9734 120.0027 118.7993 121.1981 120.0065 118.8052 121.1883 120.0064 118.8123 121.1808 119.9961 118.8249 121.1784 119.9952 120.0135 119.9914 120.0 120.006 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 12 12 19 19 6 6 12 12 19 19 6 6 7 7 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 5 8 10 8 10 8 10 9 11 9 11 9 11 3 4 3 4 3 4 13 20 13 20 15 22 15 22 14 21 14 21 16 23 16 23 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 0.9398 178.1383 -79.7962 100.1905 150.0011 -30.0123 36.8556 -143.1578 138.9939 -41.0078 -89.9933 90.0051 22.375 -157.6267 -53.8501 123.2779 175.6642 -7.2078 61.2427 -121.6293 -179.9993 0.0506 0.014 -179.936 -179.9981 -1.1824 -0.0115 178.8042 -179.9946 0.169 0.0071 -179.8292 179.9973 -1.3676 -0.0044 178.6306 -0.008 -179.9901 179.9428 -0.0393 -0.0051 -179.9769 179.8354 -0.1364 0.0029 179.7587 -178.8565 0.8994 -0.0003 179.7288 -178.7087 1.0204 179.94 -0.0006 -0.0784 179.9811 179.9397 0.0006 -0.0892 179.9717 -179.9374 0.0032 0.3127 -179.7467 -179.937 0.0021 0.3404 -179.7205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7503 LenP2D= 25096. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 6.79D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00175 0.00271 0.01388 0.01560 0.01784 0.01945 0.02083 0.02150 0.02155 0.02157 0.02158 0.02161 0.02163 0.02172 0.02179 0.02201 0.02241 0.02286 0.02299 0.02336 0.02461 0.04638 0.04993 0.05899 0.06662 0.12910 0.14777 0.15080 0.15544 0.15819 0.15865 0.15937 0.15994 0.16005 0.16031 0.16208 0.16759 0.18060 0.19120 0.20971 0.21703 0.22037 0.22526 0.23367 0.23520 0.24774 0.24887 0.25123 0.26591 0.27377 0.28759 0.31018 0.33050 0.34883 0.35136 0.35143 0.35151 0.35167 0.35238 0.35388 0.35626 0.38846 0.40456 0.42204 0.42426 0.43027 0.43783 0.45049 0.46164 0.46216 0.46416 0.46805 0.47628 0.49528 0.51598 0.53016 0.77629 RFO step: Lambda=-4.03022710D-09. 1 2 0.00060031 0.00000016 0.00000010 0.00000003 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 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 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 4.07206 4.07189 2.64367 1.88320 2.36295 2.90383 2.91588 2.89142 2.08399 2.67921 2.67754 2.67414 2.67655 2.66798 2.07228 2.67176 2.07198 2.67205 2.06841 2.66818 2.06841 2.66829 2.06685 2.66612 2.06638 2.66533 2.06690 2.66978 2.06679 1.91043 1.96835 1.97696 1.89059 1.89223 1.87737 1.85226 2.05736 2.15499 2.07031 2.08839 2.11788 2.07684 2.11715 2.09166 2.07436 2.11151 2.09422 2.07745 2.10720 2.09492 2.08096 2.10698 2.09641 2.07979 2.12948 1.92847 2.22485 2.07728 2.09759 2.10832 2.07778 2.09716 2.10825 2.08640 2.09140 2.10538 2.08252 2.09564 2.10502 2.08699 2.08817 2.10802 2.08463 2.08783 2.11072 0.01325 -3.10072 -1.51764 1.58859 2.60807 -0.56889 0.55823 -2.61873 2.21814 -0.93630 -1.86137 1.26736 0.13461 -3.01984 -2.19691 0.97420 1.88762 -1.22446 -0.12479 3.04632 3.10581 -0.03005 -0.00217 -3.13804 -3.10746 0.04953 -0.00148 -3.12768 3.13517 -0.00200 0.00614 -3.13104 -3.13119 0.00755 -0.00237 3.13637 0.00232 3.14138 3.13824 -0.00588 -0.00525 3.13848 3.13197 -0.00749 0.00492 -3.13592 3.13124 -0.00960 -0.00219 3.13902 -3.14095 0.00026 3.14047 0.00120 0.00141 -3.13785 -3.13759 0.00057 0.00186 3.14001 3.13915 -0.00477 -0.00321 3.13605 3.14125 0.00311 0.00005 -3.13810 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00012 0.00006 0.00014 0.00008 0.00016 0.00089 0.00074 0.00089 0.00073 0.00083 0.00067 -0.00036 -0.00037 -0.00039 -0.00040 -0.00034 -0.00035 0.00011 0.00009 0.00004 0.00001 -0.00011 -0.00014 -0.00003 -0.00006 -0.00014 -0.00013 0.00002 0.00002 0.00014 0.00021 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00005 0.00006 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00013 -0.00013 -0.00041 -0.00041 -0.00043 -0.00044 -0.00037 -0.00037 -0.00002 -0.00011 -0.00007 -0.00016 0.00000 -0.00009 0.00041 0.00041 0.00041 0.00041 0.00032 0.00032 -0.00008 -0.00007 -0.00007 -0.00006 0.00005 0.00008 0.00005 0.00008 -0.00002 -0.00003 0.00007 0.00006 -0.00001 -0.00004 -0.00010 -0.00013 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00008 0.00006 0.00008 0.00004 0.00007 0.00003 -0.00001 -0.00005 -0.00003 -0.00007 -0.00010 -0.00006 -0.00010 -0.00006 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00003 0.00006 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00006 -0.00010 -0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00014 -0.00015 -0.00037 -0.00029 -0.00037 -0.00030 -0.00029 -0.00021 0.00088 0.00063 0.00082 0.00057 0.00083 0.00058 0.00005 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00002 -0.00003 -0.00005 -0.00005 -0.00006 0.00002 0.00002 -0.00015 -0.00016 0.00009 0.00008 0.00013 0.00017 -0.00012 -0.00008 0.00000 0.00005 0.00002 0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00007 0.00005 0.00003 0.00002 0.00011 0.00005 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 -0.00012 -0.00006 -0.00009 -0.00003 -0.00005 0.00001 -0.00003 0.00002 4.07206 4.07189 2.64374 1.88320 2.36292 2.90386 2.91593 2.89141 2.08396 2.67919 2.67755 2.67414 2.67654 2.66799 2.07228 2.67175 2.07197 2.67205 2.06840 2.66819 2.06840 2.66829 2.06684 2.66611 2.06638 2.66532 2.06690 2.66976 2.06679 1.91043 1.96842 1.97686 1.89058 1.89226 1.87741 1.85225 2.05737 2.15497 2.07032 2.08833 2.11793 2.07685 2.11714 2.09166 2.07438 2.11151 2.09421 2.07746 2.10720 2.09488 2.08100 2.10697 2.09642 2.07979 2.12946 1.92850 2.22485 2.07728 2.09758 2.10833 2.07778 2.09717 2.10824 2.08639 2.09141 2.10539 2.08252 2.09565 2.10501 2.08700 2.08815 2.10803 2.08464 2.08781 2.11073 0.01310 -3.10087 -1.51800 1.58830 2.60770 -0.56918 0.55794 -2.61894 2.21902 -0.93567 -1.86056 1.26793 0.13544 -3.01926 -2.19686 0.97424 1.88764 -1.22444 -0.12482 3.04628 3.10585 -0.03003 -0.00220 -3.13809 -3.10751 0.04947 -0.00146 -3.12766 3.13502 -0.00216 0.00622 -3.13096 -3.13106 0.00771 -0.00248 3.13629 0.00232 3.14143 3.13826 -0.00581 -0.00526 3.13849 3.13196 -0.00747 0.00494 -3.13592 3.13126 -0.00960 -0.00212 3.13907 -3.14091 0.00027 3.14057 0.00124 0.00147 -3.13786 -3.13757 0.00053 0.00185 3.13995 3.13903 -0.00483 -0.00331 3.13602 3.14120 0.00311 0.00002 -3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002299 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.881182e-09 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 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 12 28 12 6 7 12 19 8 10 9 11 13 20 14 21 15 22 16 23 17 24 18 25 17 26 18 27 2.1548 2.1548 1.399 0.9965 1.2504 1.5366 1.543 1.5301 1.1028 1.4178 1.4169 1.4151 1.4164 1.4118 1.0966 1.4138 1.0964 1.414 1.0946 1.4119 1.0946 1.412 1.0937 1.4108 1.0935 1.4104 1.0938 1.4128 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 6 7 7 12 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 3 3 4 8 8 17 9 9 18 10 10 17 11 11 18 1 1 13 2 2 14 3 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 28 7 12 19 12 19 19 8 10 10 9 11 11 13 20 20 14 21 21 15 22 22 16 23 23 4 5 5 17 24 24 18 25 25 17 26 26 18 27 27 13 15 15 14 16 16 109.4596 112.7784 113.2713 108.3228 108.417 107.5656 106.1269 117.8782 123.4717 118.6199 119.656 121.3456 118.9944 121.3039 119.843 118.8523 120.9807 119.9899 119.0289 120.7336 120.0301 119.2305 120.7208 120.1156 119.1634 122.01 110.4934 127.4747 119.0192 120.1829 120.7977 119.0478 120.1583 120.7938 119.5419 119.8285 120.6296 119.3197 120.0715 120.6088 119.5756 119.6435 120.7808 119.4402 119.6239 120.9356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 12 12 19 19 6 6 12 12 19 19 6 6 7 7 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 5 8 10 8 10 8 10 9 11 9 11 9 11 3 4 3 4 3 4 13 20 13 20 15 22 15 22 14 21 14 21 16 23 16 23 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 0.7589 -177.6582 -86.9542 91.0193 149.4317 -32.5948 31.9841 -150.0424 127.0903 -53.6463 -106.6487 72.6146 7.7125 -173.0242 -125.8737 55.8176 108.1525 -70.1563 -7.1502 174.5411 177.9501 -1.7218 -0.1243 -179.7962 -178.0443 2.8378 -0.0849 -179.2028 179.6322 -0.1147 0.3515 -179.3955 -179.4037 0.4325 -0.1356 179.7006 0.1327 179.988 179.8078 -0.3369 -0.3007 179.8215 179.4487 -0.4291 0.2817 -179.6748 179.4066 -0.5499 -0.1252 179.8525 -179.963 0.0148 179.9354 0.0687 0.081 -179.7857 -179.7705 0.0324 0.1066 179.9094 179.8598 -0.2736 -0.1841 179.6826 179.9805 0.178 0.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 453.95753999999977 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.607744 0.000000 6.942161 8.421893 0.000000 8.026247 6.755258 2.269287 0.000000 6.358733 6.358661 2.403175 2.450006 0.000000 4.867359 7.076471 2.909888 3.527918 1.491375 0.000000 7.102002 4.823766 3.754568 2.857000 1.534895 2.524440 0.000000 4.341311 7.420863 4.003377 4.822724 2.500198 1.394795 3.260989 0.000000 8.261862 4.341337 4.505978 3.503816 2.500142 3.678724 1.373500 4.163352 0.000000 4.341390 7.750637 3.065454 3.691892 2.499777 1.394806 3.440807 2.415825 4.744984 0.000000 6.849695 4.341408 4.556264 3.415891 2.499700 2.919982 1.373568 3.667203 2.415871 3.421130 0.000000 7.123933 7.089175 1.359905 1.222982 1.534670 2.539306 2.551949 3.778858 3.342847 2.900857 3.342485 0.000000 3.026436 8.370318 4.951326 5.937644 3.781947 2.415968 4.512559 1.394916 5.487949 2.789600 4.642240 4.906996 0.000000 9.124459 3.026501 5.811810 4.488936 3.781824 4.817924 2.378242 5.217842 1.394867 5.788206 2.789595 4.567650 6.444595 0.000000 3.026644 8.663939 4.229105 5.062247 3.781604 2.415925 4.644088 2.789597 5.941212 1.394833 4.450326 4.267707 2.415815 6.914410 0.000000 7.868677 3.026661 5.850923 4.420676 3.781605 4.266872 2.378387 4.831300 2.789761 4.763701 1.394884 4.567430 5.741628 2.415951 5.684778 0.000000 2.077543 8.947662 5.044336 6.036562 4.281191 2.789816 5.082395 2.416055 6.253065 2.415968 4.972887 5.103530 1.394867 7.198992 1.394797 6.120024 0.000000 8.949107 2.077557 6.383014 4.876894 4.281105 5.054702 2.746210 5.498260 2.416042 5.795998 2.416009 5.070271 6.554267 1.394846 6.805876 1.394937 7.141705 0.000000 6.754673 6.755651 2.592058 3.077359 1.102196 2.090902 2.129306 2.606239 2.545462 3.297923 3.346270 2.083795 3.964574 3.925185 4.449850 4.486200 4.714127 4.714979 0.000000 5.171581 7.183560 4.429203 5.166129 2.720619 2.162915 3.266537 1.086913 3.827024 3.405987 3.906356 4.131503 2.146546 4.850406 3.876438 4.913333 3.395749 5.317388 2.451109 0.000000 8.664168 5.174021 4.376370 3.699305 2.714201 3.998114 2.155261 4.390072 1.085329 5.170071 3.402357 3.413923 5.771182 2.148760 6.384551 3.875063 6.637205 3.396529 2.327397 3.901035 0.000000 5.158860 7.780647 2.816939 3.102055 2.738572 2.173715 3.591607 3.412347 4.901653 1.086334 3.485866 2.593623 3.875398 5.902681 2.134141 4.792371 3.387366 5.857751 3.667528 4.322276 5.358875 0.000000 6.111150 5.156691 4.487627 3.554309 2.737409 2.689729 2.168169 3.547036 3.409807 2.759491 1.083624 3.428727 4.279064 3.872652 3.652825 2.131910 4.323398 3.384880 3.742400 4.069506 4.315457 2.767429 0.000000 3.120180 8.827740 5.876397 6.911635 4.641220 3.392891 5.268187 2.142117 6.089921 3.876541 5.430702 5.855297 1.087113 6.974323 3.408940 6.406824 2.167587 7.114954 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03449 0.96336 0.81940 0.96510 1.06384 0.44281 0.68277 0.82453 0.01595 0.02482 0.03579 1.03435 0.96321 0.82369 0.96592 1.05906 0.44408 0.68476 0.82361 0.01742 0.02484 0.03475 1.13228 0.85943 0.95070 0.87420 1.17109 1.06810 1.23875 0.37739 0.25833 0.45802 1.13249 0.85916 0.97636 0.83806 1.11519 1.24679 1.03359 0.30457 0.39631 0.28588 1.17419 0.81384 0.71826 0.72148 0.90160 0.85643 0.92960 0.05121 0.07999 0.21781 1.17432 0.81386 0.75613 0.37266 0.86681 0.84285 0.90901 -0.07428 0.01624 -0.19576 1.17433 0.81388 0.75633 0.35164 0.88430 0.84505 0.89055 -0.11762 0.00760 -0.15065 1.17434 0.81398 0.75287 0.54016 0.88294 0.84095 0.91450 0.14601 0.14435 0.20830 1.17432 0.81399 0.75370 0.53135 0.90821 0.84978 0.89247 0.08115 0.21509 0.22310 1.17433 0.81396 0.75318 0.53775 0.88204 0.84935 0.91026 0.08718 0.18725 0.17343 1.17432 0.81393 0.75522 0.52796 0.92288 0.84064 0.88626 0.14391 0.11893 0.16926 1.17459 0.81382 0.80723 0.22836 0.78652 0.87625 0.79502 0.10923 0.14680 0.16057 1.17437 0.81404 0.75662 0.50770 0.87666 0.85137 0.90219 0.00710 0.18163 0.07343 1.17437 0.81404 0.75666 0.50509 0.92581 0.83094 0.87313 0.11610 0.05548 0.09452 1.17436 0.81402 0.75550 0.51473 0.88668 0.83023 0.91469 0.06272 0.06481 0.14879 1.17437 0.81402 0.75691 0.50889 0.89202 0.85208 0.88489 -0.08287 0.18426 0.17246 1.17445 0.81401 0.74333 0.69074 0.80911 0.83657 0.92472 0.10393 0.18666 0.13121 1.17445 0.81401 0.74408 0.68377 0.83150 0.83730 0.90167 0.07825 0.18620 0.16282 0.51163 0.24165 0.51882 0.23224 0.51988 0.22990 0.52044 0.22739 0.51943 0.21659 0.51744 0.23068 0.51801 0.23081 0.51780 0.23034 0.51791 0.23131 0.47696 0.13831 1.2074 -1.4929 -1.2933 2.3150 -144.7477 -129.4881 -125.3368 -3.7310 7.6597 1.7568 -11.5568 3.7028 7.8541 -3.7310 7.6597 1.7568 -12.1164 -251.6561 -42.7016 24.7124 -58.6137 -16.8637 5.2571 -61.7689 -10.5315 -27.9179 -9842.7129 -2360.2332 -620.4093 27.3747 117.9560 -98.2482 -97.8761 34.5844 -84.1246 -2022.7341 -1723.5821 -542.6837 -1.0127 18.1395 3.6002 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 0 453.95753999999977 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.819984 0.000000 8.297670 7.840353 0.000000 7.434874 7.360039 2.318436 0.000000 6.522961 6.524924 2.407701 2.496545 0.000000 4.988378 7.275330 3.574747 3.130734 1.536640 0.000000 7.228822 4.982102 3.367878 3.140194 1.543016 2.564792 0.000000 4.433084 7.715718 4.562442 4.520341 2.531554 1.417776 3.350864 0.000000 8.262164 4.432894 3.907328 4.289062 2.558153 3.698104 1.415092 4.133907 0.000000 4.438351 7.858061 4.218863 3.024834 2.602011 1.416891 3.461340 2.437647 4.785867 0.000000 7.197852 4.436247 4.326251 3.306515 2.580849 3.114955 1.416371 4.020657 2.439600 3.500853 0.000000 7.321053 7.153641 1.398968 1.250419 1.530074 2.561292 2.492750 3.800353 3.475185 3.019095 3.186944 0.000000 3.104931 8.642180 5.808258 5.513051 3.848529 2.466454 4.601992 1.411832 5.434494 2.830268 5.012599 4.981456 0.000000 9.148706 3.101916 5.148779 5.294377 3.868422 4.883830 2.461936 5.272240 1.413832 5.837629 2.829547 4.676485 6.459372 0.000000 3.104691 8.772924 5.538249 4.360493 3.893119 2.460627 4.683184 2.818769 5.949042 1.413990 4.603672 4.407902 2.453855 6.932818 0.000000 8.193741 3.106192 5.471115 4.524184 3.880009 4.453216 2.458237 5.182430 2.823699 4.830342 1.411941 4.460219 6.106068 2.456783 5.809691 0.000000 2.154842 9.124543 6.206924 5.434659 4.368401 2.833537 5.139844 2.433334 6.210717 2.440357 5.245712 5.213153 1.411997 7.192783 1.410432 6.371753 0.000000 9.106563 2.154751 5.805621 5.377635 4.370210 5.175612 2.827352 5.704503 2.434425 5.841892 2.437855 5.063681 6.741021 1.410848 6.860204 1.412784 7.250554 0.000000 6.927833 6.926605 2.344286 3.308390 1.102799 2.154738 2.150387 2.631428 2.586705 3.426071 3.452427 2.120065 4.025037 3.998311 4.585228 4.606935 4.812340 4.809951 0.000000 5.269384 7.557677 4.624542 5.038102 2.712937 2.181739 3.379550 1.096604 3.785604 3.434943 4.308772 4.109641 2.165642 4.927105 3.915323 5.341736 3.422664 5.590649 2.406660 0.000000 8.556414 5.269903 3.727410 4.682649 2.754545 3.958862 2.180771 4.207439 1.096442 5.209761 3.436607 3.657449 5.564717 2.169231 6.361288 3.920084 6.499530 3.424439 2.322404 3.634528 0.000000 5.273221 7.830202 3.997876 2.294773 2.832474 2.181262 3.582458 3.434376 4.979114 1.094553 3.419523 2.718189 3.924721 5.967951 2.170014 4.732365 3.428170 5.852453 3.791995 4.347092 5.487317 0.000000 6.622431 5.272353 4.480173 2.941837 2.793001 2.930775 2.181714 4.005262 3.435489 2.857493 1.094556 3.158603 4.805019 3.924061 3.893203 2.167447 4.745755 3.426386 3.836191 4.554022 4.347563 2.603365 0.000000 3.176179 9.161142 6.643178 6.547358 4.708948 3.454425 5.383753 2.177659 6.027496 3.923979 5.862187 5.927544 1.093727 6.993535 3.447363 6.851104 2.184355 7.352441 4.708496 2.490937 6.055465 5.018436 5.756195 0.000000 10.013984 3.171389 5.811252 6.237315 4.736632 5.794854 3.450312 6.045396 2.178995 6.839288 3.923020 5.536756 7.238238 1.093483 7.919079 3.449752 8.084193 2.183072 4.670294 5.543975 2.495282 7.009304 5.017542 7.666859 0.000000 3.173322 9.381441 6.221739 4.763217 4.774949 3.447981 5.508471 3.912507 6.837435 2.175824 5.235424 5.058996 3.446500 7.758437 1.093757 6.379656 2.181184 7.547789 5.544556 5.009072 7.317851 2.492552 4.367878 4.354402 8.782349 0.000000 8.425046 3.174597 6.313780 5.051586 4.755957 5.146426 3.447412 5.909443 3.917392 5.268897 2.176542 5.213031 6.676014 3.448405 6.114240 1.093700 6.757221 2.183037 5.578858 6.190434 5.013771 5.071764 2.493369 7.438871 4.355374 6.528168 0.000000 8.929163 8.366191 0.996544 2.396841 3.281134 4.360630 4.142363 5.440788 4.706901 4.777814 4.922819 1.969543 6.622424 5.846212 6.083466 6.017669 6.884906 6.407786 3.334938 5.580956 4.583504 4.362654 4.975544 7.497922 6.501458 6.639456 6.774842 0.000000 0.3213761 0.0581443 0.0514801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7472 LenP2D= 24832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 7.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -711.576020243918 -711.566263233332 0.009757010586 -711.772397099641 -0.206133866309 -711.728176139704 0.044220959937 -711.862045512733 -0.133869373029 -711.873451428039 -0.011405915306 -711.874239737105 -0.000788309065 -711.874389396114 -0.000149659009 -711.874402447077 -0.000013050963 -711.874404167602 -0.000001720525 -711.874404327346 -0.000000159744 -711.874404350907 -0.000000023562 -711.874404352121 -0.000000001214 -711.874404352368 -0.000000000247 -711.874404352406 -0.000000000038 -711.874404352380 0.000000000026 -711.874404352 16 6.935932683911e+02 -3.946942523378e+03 1.392413934399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 939524096 MDV= 729183899 LenX= 729183899 LenY= 729142654 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.75018870e-01 -5.87348604e-01 -5.08815386e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 53 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020155155 0.012640999 0.003472670 -0.020181129 0.012719844 0.003881606 0.022809470 -0.004305455 -0.017816695 -0.029802447 -0.015806586 0.025490605 -0.014431706 -0.011835523 -0.016912413 -0.002183573 -0.010519519 0.004016058 0.049318674 -0.031547975 -0.005391537 0.000108112 0.002523143 -0.004205227 -0.018781497 0.001771800 -0.009558291 0.004141299 0.003639633 0.006681022 -0.010138547 0.015761154 0.018261074 0.004397177 0.031220863 -0.005192437 0.001132604 0.008526792 -0.012277225 -0.013473196 -0.003711238 -0.012839002 0.005041100 -0.002724050 0.013244597 0.001193998 0.009873162 0.013931406 -0.003818839 -0.002863778 -0.000239751 0.004602322 -0.002799380 -0.001354487 -0.000400854 -0.001213261 -0.005896659 -0.003516671 -0.000091096 -0.004893722 0.001416090 -0.004433302 -0.004591864 -0.002801933 -0.005196813 0.002662791 0.007313165 -0.000771218 0.001006920 0.003156343 0.003502503 -0.002561633 -0.005220569 0.001096115 -0.001811932 0.004010837 0.000800932 0.003574324 -0.002433696 0.003798183 0.003405021 -0.001611688 -0.010055929 0.005914782 0.049318674 0.011899343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.894795125837 -711.894820693075 -0.000025567238 -711.894820736460 -0.000000043385 -711.894820791560 -0.000000055100 -711.894820829766 -0.000000038206 -711.894820834451 -0.000000004685 -711.894820834600 -0.000000000149 -711.894820834660 -0.000000000060 -711.894820834622 0.000000000038 -711.894820835 9 6.924783808357e+02 -3.901764561585e+03 1.370430160452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 939524096 MDV= 729183899 LenX= 729183899 LenY= 729142654 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829400 -18.785863 -10.057211 -9.965598 -9.963980 -9.952580 -9.942183 -9.941056 -9.930968 -9.929929 -9.929871 -9.929381 -9.928328 -9.927581 -9.925612 -9.922150 -1.035839 -0.955778 -0.813207 -0.800455 -0.757329 -0.709147 -0.699138 -0.696741 -0.680835 -0.636230 -0.630901 -0.580415 -0.576388 -0.566741 -0.548837 -0.532049 -0.480676 -0.474622 -0.457157 -0.434946 -0.428018 -0.421498 -0.420726 -0.414421 -0.406405 -0.397697 -0.392476 -0.374378 -0.364165 -0.357735 -0.346497 -0.345348 -0.326700 -0.324986 -0.318901 -0.310941 -0.294193 -0.274779 -0.264838 -0.251490 -0.247112 -0.245712 -0.241354 -0.240412 -0.221273 -0.215852 -0.079750 -0.073232 -0.071759 -0.064803 -0.059714 -0.056241 -0.043879 0.024380 0.035596 0.036938 0.042253 0.044930 0.045390 0.050777 0.071700 0.077763 0.087226 0.091770 0.098353 0.106887 0.126962 0.135379 0.142884 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22.675899 22.680449 22.681771 22.755071 22.773820 41.436470 41.522969 29.115933 29.116871 15.956920 15.957810 15.957708 15.954907 15.955178 15.955441 15.955016 15.954967 15.954935 15.954760 15.954809 15.954628 15.954206 15.954170 2.511935 2.854944 1.470054 1.479089 1.481174 1.410063 1.604335 1.617321 1.264219 0.837763 1.131761 1.644426 1.452262 1.507520 1.435624 1.431468 1.060238 1.495126 1.287801 1.806413 1.635853 1.430087 1.337833 1.470591 1.441850 1.191792 1.231439 1.397479 1.468121 1.795398 1.317577 1.017486 1.329545 1.382327 1.219789 1.305944 2.380208 1.098810 0.892719 1.904451 1.317818 1.247212 0.573576 0.573909 0.924165 0.961416 2.009674 1.258141 1.263368 1.464787 1.468984 1.411322 1.713298 1.569583 0.268577 0.254141 0.316607 0.283653 0.365294 0.323646 1.535842 1.534030 1.253040 1.188317 1.322868 2.180142 1.315831 1.363039 1.322040 1.347434 1.396107 1.293560 1.277005 1.418155 1.226223 0.993095 1.430938 1.063648 1.324339 1.259490 1.446615 1.312290 2.101991 1.298996 1.305938 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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 I I O O C C C C C C C C C C C C C C H H H H H H H H H H 0.127155 0.124308 -0.388290 -0.188401 -0.464422 0.518169 0.544600 -0.418407 -0.443174 -0.368724 -0.353298 0.101605 -0.145120 -0.146145 -0.166536 -0.157013 -0.414738 -0.414035 0.246727 0.248937 0.250220 0.252175 0.263974 0.251874 0.251186 0.251856 0.250783 0.384733 0.00000 -9.95258 -9.94218 -9.94106 -9.93097 -9.92993 -9.92987 -9.92938 -9.92833 -9.92758 -9.92561 -9.92215 -1.03584 -0.95578 -0.81321 -0.80045 -0.75733 -0.70915 -0.69914 -0.69674 -0.68083 -0.63623 -0.63090 -0.58042 -0.57639 -0.56674 -0.54884 -0.53205 -0.48068 -0.47462 -0.45716 -0.43495 -0.42802 -0.42150 -0.42073 -0.41442 -0.40641 -0.39770 -0.39248 -0.37438 -0.36417 -0.35773 -0.34650 -0.34535 -0.32670 -0.32499 -0.31890 -0.31094 -0.29419 -0.27478 -0.26484 -0.25149 -0.24711 -0.24571 -0.24135 -0.24041 -0.22127 -0.21585 -0.07975 -0.07323 -0.07176 -0.06480 -0.05971 -0.05624 -0.04388 0.02438 0.03560 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22.63567 22.67590 22.68045 22.68177 22.75507 22.77382 41.43647 41.52297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82940 -18.78586 -10.05721 -9.96560 -9.96398 -9.95258 -9.94218 -9.94106 -9.93097 -9.92993 -9.92987 -9.92938 -9.92833 -9.92758 -9.92561 -9.92215 -1.03584 -0.95578 -0.81321 -0.80045 -0.75733 -0.70915 -0.69914 -0.69674 -0.68083 -0.63623 -0.63090 -0.58042 -0.57639 -0.56674 -0.54884 -0.53205 -0.48068 -0.47462 -0.45716 -0.43495 -0.42802 -0.42150 -0.42073 -0.41442 -0.40641 -0.39770 -0.39248 -0.37438 -0.36417 -0.35773 -0.34650 -0.34535 -0.32670 -0.32499 -0.31890 -0.31094 -0.29419 -0.27478 -0.26484 -0.25149 -0.24711 -0.24571 -0.24135 -0.24041 -0.22127 -0.21585 -0.07975 -0.07323 -0.07176 -0.06480 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0.20224 0.51338 0.22836 0.51333 0.23655 0.51346 0.23509 0.51341 0.23636 0.51300 0.23692 0.47158 0.14665 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 I I O O C C C C C C C C C C C C C C H H H H H H H H H H 0.103097 0.106435 -0.406971 -0.233616 -0.487367 0.474872 0.500256 -0.404328 -0.423287 -0.376174 -0.336622 0.174362 -0.157882 -0.151436 -0.167667 -0.154844 -0.361504 -0.363493 0.258808 0.236759 0.240485 0.288201 0.258258 0.250126 0.251450 0.250234 0.250077 0.381771 0.00000 -1.18867508e-01 -7.37916049e-01 -6.44825147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3021 -1.8756 -1.6390 2.5091 -144.1123 -130.0535 -127.0906 1.0436 2.9281 2.1177 -10.3602 3.6986 6.6616 1.0436 2.9281 2.1177 -22.6891 -285.0475 -47.0191 -5.2269 -63.6371 -14.6201 -1.1823 -53.1743 -8.5730 -10.8283 -10215.7534 -2422.9942 -733.8697 -211.3732 128.9451 -172.5353 -95.4941 63.0552 -47.6668 -2090.8606 -1771.1449 -630.0158 0.3808 -12.2006 -61.0387 0 -711.8948208 6.201E-9 7.695E-6 -7.7025482,2.7498412,4.952707,0.7758787,2.1769984,1.5744759 C01 [X(C14H10I2O2)] -0.1188675 -0.737916 -0.6448251 @ -0.000008299 0.000011934 0.000006264 -0.000003720 -0.000010994 -0.000010941 0.000002936 -0.000017407 -0.000002233 0.000003202 0.000005349 -0.000001480 -0.000005928 -0.000020546 -0.000007352 0.000013509 0.000015148 0.000005667 -0.000001317 0.000017991 0.000005864 -0.000005797 -0.000002713 0.000000769 0.000000061 -0.000012743 -0.000005783 -0.000001063 0.000003567 0.000007005 -0.000001014 -0.000007079 -0.000004339 0.000012381 0.000022629 0.000007744 0.000003624 0.000002953 0.000002015 0.000003749 -0.000007259 -0.000004023 0.000001581 0.000011014 0.000002247 -0.000009943 -0.000001161 -0.000007654 -0.000001943 0.000005678 0.000006196 -0.000003385 -0.000005032 -0.000010552 0.000009255 -0.000002308 0.000008355 0.000002712 -0.000002362 0.000000936 0.000005380 -0.000007365 0.000000247 -0.000004660 0.000006269 0.000002170 -0.000007349 0.000001185 -0.000001935 -0.000003113 0.000002178 0.000003355 0.000000843 -0.000012426 -0.000005930 -0.000004464 0.000010459 0.000004768 -0.000007358 -0.000002258 -0.000009250 0.000010118 -0.000004703 0.000007871 453.95753999999977 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000030801 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10I2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.95753999999977 0 1 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5652.inp" -scrdir="/scratch/" chk=000030801-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 000030801 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 28 127 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000125 0.000034 0.047908 0.018304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.621695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.9611951686 202 462 202 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 453.95753999999977 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.819984 0.000000 8.297670 7.840354 0.000000 7.434874 7.360040 2.318436 0.000000 6.522961 6.524925 2.407702 2.496545 0.000000 4.988378 7.275330 3.574748 3.130734 1.536640 0.000000 7.228822 4.982103 3.367879 3.140194 1.543017 2.564793 0.000000 4.433084 7.715718 4.562443 4.520340 2.531554 1.417776 3.350864 0.000000 8.262163 4.432895 3.907328 4.289062 2.558152 3.698103 1.415091 4.133906 0.000000 4.438351 7.858062 4.218863 3.024834 2.602011 1.416892 3.461341 2.437647 4.785867 0.000000 7.197852 4.436248 4.326252 3.306515 2.580849 3.114955 1.416371 4.020656 2.439600 3.500853 0.000000 7.321054 7.153642 1.398968 1.250418 1.530074 2.561292 2.492751 3.800353 3.475185 3.019095 3.186944 0.000000 3.104931 8.642180 5.808258 5.513050 3.848528 2.466453 4.601992 1.411832 5.434493 2.830268 5.012598 4.981456 0.000000 9.148706 3.101916 5.148780 5.294377 3.868422 4.883830 2.461936 5.272240 1.413833 5.837630 2.829547 4.676486 6.459372 0.000000 3.104691 8.772925 5.538250 4.360493 3.893119 2.460627 4.683184 2.818769 5.949043 1.413990 4.603672 4.407902 2.453854 6.932819 0.000000 8.193741 3.106193 5.471115 4.524183 3.880008 4.453216 2.458237 5.182430 2.823699 4.830343 1.411941 4.460218 6.106067 2.456783 5.809691 0.000000 2.154842 9.124543 6.206924 5.434659 4.368401 2.833538 5.139844 2.433334 6.210718 2.440357 5.245712 5.213153 1.411998 7.192784 1.410433 6.371753 0.000000 9.106563 2.154752 5.805621 5.377634 4.370210 5.175612 2.827352 5.704503 2.434425 5.841893 2.437855 5.063680 6.741021 1.410848 6.860204 1.412784 7.250554 0.000000 6.927832 6.926606 2.344286 3.308389 1.102799 2.154738 2.150387 2.631428 2.586705 3.426071 3.452426 2.120065 4.025036 3.998311 4.585228 4.606934 4.812340 4.809951 0.000000 5.269384 7.557678 4.624542 5.038102 2.712937 2.181739 3.379550 1.096604 3.785604 3.434943 4.308772 4.109641 2.165642 4.927106 3.915323 5.341736 3.422664 5.590650 2.406660 0.000000 8.556413 5.269903 3.727410 4.682648 2.754545 3.958861 2.180771 4.207439 1.096442 5.209761 3.436606 3.657449 5.564716 2.169231 6.361288 3.920083 6.499530 3.424439 2.322404 3.634528 0.000000 5.273222 7.830202 3.997876 2.294773 2.832473 2.181262 3.582458 3.434376 4.979114 1.094553 3.419522 2.718189 3.924720 5.967951 2.170014 4.732364 3.428171 5.852452 3.791995 4.347092 5.487316 0.000000 6.622432 5.272353 4.480173 2.941838 2.793000 2.930775 2.181713 4.005262 3.435489 2.857494 1.094555 3.158603 4.805019 3.924061 3.893204 2.167447 4.745755 3.426385 3.836190 4.554022 4.347562 2.603365 0.000000 3.176179 9.161143 6.643178 6.547358 4.708948 3.454424 5.383753 2.177659 6.027497 3.923978 5.862187 5.927544 1.093727 6.993535 3.447363 6.851104 2.184355 7.352441 4.708496 2.490938 6.055465 5.018436 5.756195 0.000000 10.013984 3.171389 5.811252 6.237314 4.736632 5.794853 3.450312 6.045395 2.178995 6.839288 3.923020 5.536755 7.238238 1.093482 7.919079 3.449752 8.084193 2.183072 4.670294 5.543976 2.495282 7.009303 5.017541 7.666859 0.000000 3.173323 9.381442 6.221739 4.763217 4.774949 3.447981 5.508470 3.912507 6.837435 2.175823 5.235423 5.058995 3.446500 7.758437 1.093757 6.379655 2.181184 7.547789 5.544555 5.009072 7.317850 2.492552 4.367878 4.354401 8.782349 0.000000 8.425046 3.174597 6.313781 5.051586 4.755957 5.146426 3.447412 5.909442 3.917392 5.268897 2.176542 5.213031 6.676014 3.448405 6.114240 1.093700 6.757221 2.183037 5.578857 6.190435 5.013770 5.071764 2.493369 7.438871 4.355374 6.528168 0.000000 8.929163 8.366191 0.996544 2.396841 3.281134 4.360631 4.142364 5.440789 4.706901 4.777814 4.922819 1.969543 6.622424 5.846212 6.083466 6.017668 6.884906 6.407786 3.334938 5.580956 4.583504 4.362654 4.975544 7.497922 6.501458 6.639456 6.774842 0.000000 C14H10I2O2 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 0 453.95753999999977 AuxInfo=1/0/N:8,10,9,11,13,15,14,16,6,7,17,18,5,12,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28IIOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s4s5;s8;s9;s10;s11;s1s13s15;s2s14s16;s5;s8;s9;s10;s11;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213761 0.0581443 0.0514801 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= 8001 NPrTT= 40281 LenC2= 7472 LenP2D= 24832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 7.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -711.629559801205 -711.593165926437 0.036393874768 -711.782696399449 -0.189530473012 -711.783798055798 -0.001101656349 -711.876329813246 -0.092531757448 -711.894263530534 -0.017933717289 -711.894682227653 -0.000418697119 -711.894816576462 -0.000134348809 -711.894829658602 -0.000013082140 -711.894830793781 -0.000001135180 -711.894830969457 -0.000000175676 -711.894831004266 -0.000000034809 -711.894831005700 -0.000000001434 -711.894831005859 -0.000000000159 -711.894831005871 -0.000000000012 -711.894831005876 -0.000000000005 -711.894831006 16 6.924781524694e+02 -3.901764026186e+03 1.370429847542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 939524096 MDV= 729183571 LenX= 729183571 LenY= 729142326 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523610 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387982. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.98D-15 1.15D-09 XBig12= 4.71D+02 1.08D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.98D-15 1.15D-09 XBig12= 1.10D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 9.98D-15 1.15D-09 XBig12= 5.08D-01 1.48D-01. 84 vectors produced by pass 3 Test12= 9.98D-15 1.15D-09 XBig12= 5.63D-04 3.51D-03. 74 vectors produced by pass 4 Test12= 9.98D-15 1.15D-09 XBig12= 1.06D-07 4.18D-05. 14 vectors produced by pass 5 Test12= 9.98D-15 1.15D-09 XBig12= 8.91D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 9.98D-15 1.15D-09 XBig12= 1.66D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.480 -4.337 168.891 -13.510 10.002 152.377 435.810 -11.157 286.144 -40.051 33.197 347.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2085.400S Mon May 1 15:17:06 2017 -18.82940 -18.78586 -10.05721 -9.96560 -9.96399 -9.95259 -9.94220 -9.94106 -9.93097 -9.92993 -9.92987 -9.92938 -9.92833 -9.92758 -9.92562 -9.92216 -1.03584 -0.95578 -0.81321 -0.80046 -0.75733 -0.70915 -0.69914 -0.69674 -0.68084 -0.63624 -0.63091 -0.58042 -0.57639 -0.56674 -0.54884 -0.53205 -0.48068 -0.47463 -0.45716 -0.43495 -0.42802 -0.42150 -0.42073 -0.41442 -0.40641 -0.39770 -0.39248 -0.37438 -0.36417 -0.35773 -0.34649 -0.34535 -0.32670 -0.32499 -0.31891 -0.31094 -0.29419 -0.27478 -0.26484 -0.25149 -0.24711 -0.24571 -0.24137 -0.24041 -0.22128 -0.21586 -0.07975 -0.07324 -0.07177 -0.06480 -0.05972 -0.05625 -0.04388 0.02438 0.03559 0.03693 0.04220 0.04488 0.04535 0.05074 0.07169 0.07776 0.08722 0.09178 0.09834 0.10688 0.12695 0.13536 0.14289 0.14868 0.15228 0.15679 0.16079 0.17264 0.19222 0.19708 0.20644 0.21014 0.22026 0.23884 0.24910 0.25486 0.25993 0.26891 0.27425 0.28249 0.29762 0.30577 0.31585 0.31829 0.32556 0.33086 0.33417 0.34380 0.34549 0.35204 0.36668 0.36786 0.37375 0.37873 0.38898 0.39308 0.40006 0.40635 0.41110 0.42333 0.42555 0.43175 0.43950 0.44615 0.45113 0.45544 0.45762 0.46837 0.47423 0.48616 0.50509 0.51738 0.52633 0.54946 0.56766 0.59797 0.60502 0.61310 0.61951 0.62425 0.63797 0.65484 0.65850 0.67979 0.69256 0.71777 0.73932 0.75825 0.76154 0.77705 0.78502 0.81921 0.83769 0.86563 0.88612 0.89109 0.90038 0.91918 0.92162 0.95257 0.95800 0.96594 0.97346 1.00109 1.02672 1.04600 1.05382 1.06777 1.07939 1.08728 1.11493 1.18364 1.19274 1.24247 1.26425 1.31231 1.35292 1.37473 1.45171 1.46693 1.61340 1.70896 12.81522 12.98736 22.24660 22.34172 22.43059 22.51956 22.53713 22.54933 22.55165 22.61643 22.63566 22.67590 22.68044 22.68177 22.75507 22.77382 41.43647 41.52297 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 I I O O C C C C C C C C C C C C C C H H H H H H H H H H 0.103054 0.106494 -0.406984 -0.233617 -0.487625 0.474969 0.500254 -0.404351 -0.423289 -0.376186 -0.336626 0.174457 -0.157895 -0.151451 -0.167734 -0.154763 -0.361452 -0.363615 0.258852 0.236777 0.240499 0.288238 0.258293 0.250148 0.251476 0.250251 0.250058 0.381767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I O O C C C C C C C C C C C C C C 0.103054 0.106494 -0.025216 -0.233617 -0.228773 0.474969 0.500254 -0.167574 -0.182790 -0.087948 -0.078333 0.174457 0.092253 0.100025 0.082517 0.095295 -0.361452 -0.363615 0.00000 -1.46526121e-01 7.78899323e-01 5.88625130e-01 2.89479620e+02 -4.33661384e+00 1.68891191e+02 -1.35095275e+01 1.00018318e+01 1.52376736e+02 -7.3669 -4.6660 -2.6627 -0.0002 0.0001 0.0006 12.3978 20.4024 34.3180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1125 20.2559 34.3096 38.7884 58.8839 91.5159 108.6659 115.7497 149.4144 181.5254 218.7905 239.0067 291.0615 306.2236 328.7789 345.4790 369.6532 401.8476 404.0373 491.8302 506.8315 552.0706 594.1790 619.8547 623.8895 646.9253 679.7654 702.5337 721.4964 727.0013 802.0419 817.9577 828.8587 837.9764 851.7643 863.1774 918.2978 954.5412 961.3601 966.1178 987.8590 990.1254 992.1495 1048.2097 1055.9232 1059.0475 1110.8925 1118.7788 1176.1559 1190.3751 1195.9866 1198.9912 1230.6937 1250.2568 1300.0892 1304.6651 1338.0278 1372.6748 1373.9021 1393.2124 1397.8697 1465.7149 1469.0860 1573.0282 1576.4544 1587.7098 1593.7230 1657.9191 3054.1728 3128.8029 3130.3678 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