Gaussian 09 GINC-KIMIK2031 CBGUSER 000028353 EM64L-G09RevD.01 3-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 481.96763999999973 0 1 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1023.inp" -scrdir="/scratch/" chk=000028353.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 000028353 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 30 127 127 16 16 16 12 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 20 14 15 16 29 19 30 19 9 10 11 8 9 19 12 13 21 15 22 14 23 17 24 18 25 16 16 20 26 20 27 28 2.0927 2.0923 1.3659 0.9728 1.3546 0.9809 1.2214 1.4699 1.3874 1.3874 1.4544 1.3593 1.5022 1.3948 1.395 1.087 1.3948 1.088 1.3948 1.0879 1.3949 1.0867 1.3948 1.0869 1.3948 1.3949 1.3949 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 9 9 10 8 8 9 7 7 12 6 6 7 6 6 15 6 6 14 8 8 17 8 8 18 1 1 11 2 2 10 3 3 14 12 12 20 13 13 20 4 4 5 17 17 18 3 4 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 19 19 19 20 20 20 29 30 10 11 11 9 19 19 12 13 13 7 21 21 15 22 22 14 23 23 17 24 24 18 25 25 11 16 16 10 16 16 14 15 15 20 26 26 20 27 27 5 7 7 18 28 28 108.4959 111.9589 119.4561 119.4625 121.0814 123.1139 122.1154 114.7699 119.9999 120.0006 119.9995 124.7289 113.5751 121.6763 119.4635 119.9089 120.6275 119.4542 119.9172 120.6286 119.9924 122.2576 117.7355 120.0009 121.6492 118.3484 118.2297 121.7677 120.0026 118.2358 121.7713 119.9927 119.977 120.0174 120.0056 120.006 120.0285 119.9647 120.0059 120.0164 119.9776 123.5952 110.0806 126.3236 119.9952 119.9987 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 10 10 11 11 9 9 11 11 9 9 10 10 9 9 19 19 8 8 19 19 8 8 9 9 7 7 13 13 7 7 12 12 6 6 22 22 6 6 23 23 8 8 24 24 8 8 25 25 1 1 11 11 2 2 10 10 12 12 26 26 13 13 27 27 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 19 19 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 14 15 5 7 7 21 7 21 15 22 15 22 14 23 14 23 12 13 12 13 6 21 6 21 4 5 4 5 17 24 17 24 18 25 18 25 2 16 2 16 1 16 1 16 20 26 20 26 20 27 20 27 3 15 3 15 3 14 3 14 18 28 18 28 17 28 17 28 -0.0255 -179.9806 -0.0037 -179.7359 -90.756 90.8394 89.1737 -89.2309 179.9447 -0.137 0.0162 179.9344 -179.9402 0.0536 -0.0116 179.9822 -29.998 150.0126 149.644 -30.3454 179.9996 -1.7187 0.3334 178.6152 -90.2735 90.0034 89.3963 -90.3268 -179.9995 -1.4141 -0.0102 178.5752 -179.9932 -0.4505 0.0174 179.5601 179.8193 -0.0039 -0.0983 -179.9215 179.9027 -0.0052 -0.0911 -179.999 -0.0036 179.6786 -178.6521 1.0301 -0.0108 179.9029 -179.5686 0.3451 0.1577 -179.8872 -179.9378 0.0173 0.1256 -179.8295 179.9423 -0.0128 0.0102 179.9441 -179.6722 0.2617 -0.0029 -179.9369 -179.9167 0.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8570 LenP2D= 28090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 5.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00441 0.01179 0.01463 0.01798 0.01974 0.02067 0.02093 0.02147 0.02148 0.02155 0.02156 0.02157 0.02158 0.02158 0.02161 0.02168 0.02170 0.02182 0.02199 0.02226 0.02237 0.02298 0.02334 0.02496 0.02557 0.06492 0.13422 0.14322 0.14711 0.15712 0.15877 0.15917 0.15999 0.16003 0.16007 0.16032 0.16086 0.16798 0.20438 0.21980 0.22028 0.22786 0.23111 0.23667 0.23782 0.24172 0.24796 0.25039 0.25106 0.25911 0.26356 0.27266 0.30927 0.34643 0.34976 0.35075 0.35115 0.35215 0.35262 0.35271 0.35323 0.36063 0.36570 0.39667 0.42281 0.42468 0.43147 0.43709 0.44991 0.46257 0.46469 0.46707 0.46904 0.47109 0.47586 0.49283 0.50571 0.51295 0.52311 0.52903 0.56884 0.79773 0.90368 RFO step: Lambda=-4.89641811D-08. 1 2 0.00144716 0.00000068 0.00000043 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 4.08200 4.04754 2.61480 1.88348 2.65588 1.88586 2.36682 2.78326 2.69503 2.69570 2.83055 2.60454 2.83597 2.69365 2.69072 2.07878 2.65105 2.06033 2.65013 2.06787 2.66494 2.07090 2.66691 2.06735 2.68926 2.68741 2.67279 2.07057 2.67195 2.07054 2.07025 1.93502 1.89744 2.19297 2.03493 2.05492 2.09322 2.01011 2.17713 2.08228 2.13509 2.06582 2.33047 1.96559 1.98401 2.10965 2.08158 2.09119 2.10884 2.08293 2.09127 2.11019 2.08620 2.08605 2.10299 2.08660 2.09323 2.08778 2.07181 2.12359 2.08672 2.07343 2.12297 2.16882 2.06844 2.04587 2.09844 2.08795 2.09662 2.10565 2.08324 2.09427 2.10876 1.97876 2.19431 2.08305 2.09941 2.10067 -0.00410 -3.13371 0.00226 3.09095 -0.43308 2.80075 2.73787 -0.31149 3.14116 -0.04257 -0.03009 3.06937 -3.13446 -0.01142 0.03408 -3.12606 -0.66738 2.47684 2.54963 -0.58934 3.13712 -0.09744 -0.08756 2.96107 -2.04333 1.04230 1.17781 -2.01975 3.12069 -0.06273 -0.02343 3.07634 -3.12387 -0.01087 0.02033 3.13333 3.13556 0.00627 0.03633 -3.09295 3.13133 -0.01442 0.00837 -3.13738 0.01129 3.13305 -3.08848 0.03328 -0.00521 3.12936 -3.11810 0.01647 -0.00224 3.12752 -3.13971 -0.00995 0.01509 -3.11537 -3.13872 0.01401 0.00435 3.13518 -3.11731 0.01352 -0.00737 -3.13819 3.14129 0.01047 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00002 -0.00008 -0.00012 0.00009 -0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00012 0.00009 0.00003 -0.00002 0.00011 -0.00011 -0.00005 0.00002 0.00003 0.00000 0.00008 -0.00006 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00009 -0.00012 0.00002 -0.00002 0.00000 0.00008 0.00009 -0.00010 0.00003 -0.00061 -0.00099 -0.00045 -0.00082 0.00033 0.00032 0.00016 0.00015 -0.00023 -0.00027 -0.00008 -0.00011 -0.00007 0.00012 0.00013 0.00032 -0.00063 -0.00024 -0.00084 -0.00045 0.00031 0.00045 0.00052 0.00066 0.00012 0.00009 -0.00007 -0.00010 -0.00013 -0.00015 0.00006 0.00004 -0.00016 -0.00013 -0.00015 -0.00012 -0.00008 -0.00004 -0.00004 0.00000 0.00004 -0.00007 0.00007 -0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00012 0.00011 0.00008 0.00008 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00011 0.00011 0.00000 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00003 -0.00011 0.00000 -0.00001 -0.00004 -0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00008 -0.00006 -0.00002 -0.00009 0.00009 -0.00001 -0.00019 0.00013 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00003 0.00003 0.00003 -0.00007 0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00015 -0.00010 0.00001 0.00002 -0.00002 -0.00011 -0.00003 -0.00011 0.00000 -0.00046 -0.00021 -0.00029 -0.00004 -0.00003 -0.00006 -0.00020 -0.00023 0.00004 0.00001 0.00020 0.00017 0.00043 0.00035 0.00048 0.00040 0.00002 -0.00023 -0.00003 -0.00028 0.00058 0.00070 0.00062 0.00074 0.00010 0.00016 0.00018 0.00024 -0.00012 -0.00026 -0.00020 -0.00034 0.00008 0.00009 0.00011 0.00013 -0.00004 -0.00009 -0.00001 -0.00006 -0.00003 0.00009 -0.00010 0.00003 0.00008 0.00008 0.00022 0.00023 0.00001 -0.00007 0.00007 -0.00001 -0.00005 0.00003 -0.00007 0.00001 -0.00009 0.00003 -0.00022 -0.00010 0.00007 -0.00005 0.00006 -0.00006 0.00004 -0.00002 -0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00012 0.00002 -0.00009 -0.00016 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00018 0.00014 0.00003 0.00006 0.00005 -0.00013 -0.00013 0.00011 0.00002 -0.00020 0.00021 -0.00001 -0.00002 -0.00007 0.00009 -0.00003 -0.00004 0.00007 0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00024 -0.00022 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00021 0.00003 -0.00107 -0.00120 -0.00074 -0.00086 0.00030 0.00026 -0.00004 -0.00008 -0.00019 -0.00026 0.00012 0.00005 0.00036 0.00047 0.00061 0.00072 -0.00061 -0.00048 -0.00087 -0.00074 0.00089 0.00115 0.00114 0.00140 0.00021 0.00025 0.00011 0.00014 -0.00025 -0.00041 -0.00013 -0.00030 -0.00008 -0.00004 -0.00004 0.00001 -0.00012 -0.00014 -0.00005 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00021 0.00020 0.00013 0.00004 0.00015 0.00006 -0.00001 0.00007 -0.00006 0.00002 -0.00010 0.00002 -0.00011 0.00001 0.00007 -0.00005 0.00008 -0.00003 4.08203 4.04752 2.61477 1.88351 2.65585 1.88584 2.36679 2.78314 2.69506 2.69561 2.83038 2.60456 2.83595 2.69363 2.69071 2.07876 2.65097 2.06036 2.65008 2.06786 2.66491 2.07087 2.66688 2.06732 2.68924 2.68741 2.67275 2.07055 2.67192 2.07053 2.07024 1.93494 1.89743 2.19280 2.03508 2.05495 2.09329 2.01016 2.17701 2.08215 2.13520 2.06584 2.33028 1.96580 1.98400 2.10964 2.08150 2.09128 2.10881 2.08289 2.09133 2.11019 2.08618 2.08607 2.10296 2.08667 2.09319 2.08780 2.07176 2.12362 2.08675 2.07339 2.12298 2.16881 2.06847 2.04585 2.09842 2.08800 2.09659 2.10566 2.08329 2.09422 2.10875 1.97900 2.19409 2.08308 2.09941 2.10065 -0.00413 -3.13365 0.00205 3.09098 -0.43415 2.79955 2.73713 -0.31236 3.14146 -0.04231 -0.03012 3.06929 -3.13465 -0.01167 0.03420 -3.12600 -0.66702 2.47731 2.55023 -0.58861 3.13651 -0.09791 -0.08843 2.96034 -2.04244 1.04345 1.17895 -2.01835 3.12091 -0.06248 -0.02332 3.07648 -3.12411 -0.01128 0.02020 3.13303 3.13547 0.00623 0.03630 -3.09294 3.13122 -0.01456 0.00832 -3.13745 0.01130 3.13307 -3.08851 0.03326 -0.00516 3.12939 -3.11789 0.01666 -0.00211 3.12756 -3.13956 -0.00989 0.01508 -3.11530 -3.13877 0.01403 0.00425 3.13519 -3.11742 0.01352 -0.00730 -3.13824 3.14137 0.01044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.006261 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.893991e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 20 14 15 16 29 19 30 19 9 10 11 8 9 19 12 13 21 15 22 14 23 17 24 18 25 16 16 20 26 20 27 28 2.1601 2.1419 1.3837 0.9967 1.4054 0.998 1.2525 1.4728 1.4262 1.4265 1.4979 1.3783 1.5007 1.4254 1.4239 1.1 1.4029 1.0903 1.4024 1.0943 1.4102 1.0959 1.4113 1.094 1.4231 1.4221 1.4144 1.0957 1.4139 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 16 19 9 9 10 8 8 9 7 7 12 6 6 7 6 6 15 6 6 14 8 8 17 8 8 18 1 1 11 2 2 10 3 3 14 12 12 20 13 13 20 4 4 5 17 17 18 3 4 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 19 19 19 20 20 20 29 30 10 11 11 9 19 19 12 13 13 7 21 21 15 22 22 14 23 23 17 24 24 18 25 25 11 16 16 10 16 16 14 15 15 20 26 26 20 27 27 5 7 7 18 28 28 110.8685 108.7155 125.6481 116.5932 117.7385 119.933 115.1708 124.7406 119.3057 122.3316 118.3626 133.5262 112.6203 113.6754 120.8743 119.2655 119.8163 120.8274 119.3433 119.8207 120.9049 119.5303 119.5218 120.4926 119.5536 119.9335 119.6208 118.7062 121.6725 119.5603 118.7989 121.6372 124.2644 118.5127 117.2196 120.2316 119.631 120.1276 120.6449 119.361 119.9929 120.8231 113.3745 125.7246 119.3503 120.2873 120.3596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 30 30 10 10 11 11 9 9 11 11 9 9 10 10 9 9 19 19 8 8 19 19 8 8 9 9 7 7 13 13 7 7 12 12 6 6 22 22 6 6 23 23 8 8 24 24 8 8 25 25 1 1 11 11 2 2 10 10 12 12 26 26 13 13 27 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 19 19 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 14 15 5 7 7 21 7 21 15 22 15 22 14 23 14 23 12 13 12 13 6 21 6 21 4 5 4 5 17 24 17 24 18 25 18 25 2 16 2 16 1 16 1 16 20 26 20 26 20 27 20 27 3 15 3 15 3 14 3 14 18 28 18 28 17 28 17 -0.235 -179.5486 0.1297 177.0986 -24.8135 160.4709 156.8683 -17.8473 179.9753 -2.4391 -1.7238 175.8617 -179.5915 -0.654 1.9526 -179.11 -38.2383 141.9123 146.0829 -33.7665 179.7437 -5.5826 -5.0166 169.6571 -117.0743 59.7193 67.4834 -115.723 178.8025 -3.5941 -1.3422 176.2613 -178.9843 -0.6226 1.165 179.5267 179.6541 0.3592 2.0817 -177.2132 179.4122 -0.8262 0.4797 -179.7586 0.6468 179.5105 -176.9568 1.9068 -0.2985 179.299 -178.654 0.9435 -0.1282 179.1936 -179.892 -0.5702 0.8647 -178.4974 -179.8351 0.8028 0.2492 179.6323 -178.6088 0.7744 -0.4224 -179.8051 179.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.96763999999973 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103217 0.000000 3.234470 3.235256 0.000000 6.701863 5.457080 6.199225 0.000000 5.546828 6.572489 6.147710 2.271052 0.000000 4.326681 4.326400 4.140347 3.321175 3.381659 0.000000 6.218114 6.234429 6.481221 2.342863 2.433567 2.506961 0.000000 7.492497 7.505401 7.911699 3.265229 3.388177 3.851547 1.454441 0.000000 5.467907 5.467511 5.610231 3.089423 3.212328 1.469884 1.359319 2.474528 0.000000 4.881836 3.014075 3.663079 3.411486 4.162636 1.387410 3.362704 4.673313 2.468030 0.000000 3.014370 4.881610 3.662811 4.201034 3.525230 1.387414 3.351695 4.665738 2.468113 2.416053 0.000000 8.283266 7.825283 8.527570 4.244489 4.715501 4.407386 2.467727 1.394838 2.958241 5.084138 5.363496 0.000000 8.145050 8.607874 8.839550 3.766712 3.460266 4.936027 2.467861 1.394985 3.676525 5.818326 5.549459 2.416052 0.000000 2.092750 4.372946 2.390588 4.994956 4.402076 2.402813 4.619550 5.994270 3.747072 2.789655 1.394794 6.692844 6.854457 0.000000 4.373321 2.092340 2.391126 4.352031 4.927429 2.402911 4.627612 6.000216 3.747075 1.394779 2.789841 6.471159 7.073948 2.416032 0.000000 3.065737 3.065458 1.365855 5.059277 5.030414 2.774493 5.141085 6.561095 4.244376 2.415832 2.415914 7.165766 7.523687 1.394828 1.394887 0.000000 9.554581 9.159932 9.918980 5.375534 5.786640 5.791815 3.746793 2.415919 4.332679 6.470714 6.692638 1.394931 2.789626 8.044148 7.860495 8.556042 0.000000 9.434849 9.836784 10.188291 5.006883 4.818989 6.203445 3.746822 2.416009 4.851448 7.062066 6.842426 2.789797 1.394770 8.178952 8.363607 8.857816 2.415877 0.000000 5.969689 5.998833 6.116606 1.354594 1.221397 2.830418 1.502242 2.587519 2.411555 3.466393 3.448732 3.799475 3.021791 4.457569 4.471348 4.890817 4.961094 4.394034 0.000000 10.074311 10.083110 10.673684 5.694190 5.829145 6.563108 4.244223 2.789782 5.115193 7.340504 7.336036 2.416163 2.415869 8.703968 8.707761 9.314648 1.394929 1.394752 5.200842 0.000000 5.911989 5.924476 6.126899 4.071380 4.220461 2.149446 2.140342 2.740595 1.086982 3.029722 3.018637 2.733089 4.035238 4.275091 4.282952 4.784501 4.024962 5.001219 3.433700 4.997187 0.000000 5.969572 3.075772 4.549552 3.260796 4.548580 2.148019 3.397206 4.523253 2.674029 1.087998 3.397759 4.750405 5.729524 3.877604 2.162258 3.406065 6.086125 6.877533 3.621806 7.029144 3.127181 0.000000 3.075924 5.969279 4.549030 4.614540 3.461773 2.148053 3.377517 4.509175 2.674280 3.397751 1.087929 5.267672 5.234331 2.162226 3.877723 3.406050 6.498322 6.471177 3.590920 7.020829 3.108658 4.288430 0.000000 8.102741 7.212436 8.093158 4.440333 5.142750 4.071583 2.723573 2.178194 2.730899 4.587505 5.141542 1.086706 3.415420 6.402331 5.966561 6.750668 2.130192 3.875722 4.127839 3.385034 2.248685 4.169983 5.192289 0.000000 7.824162 8.662567 8.659612 3.589800 2.821625 5.029808 2.713202 2.172169 3.987436 5.942412 5.464379 3.411786 1.086852 6.683592 7.079838 7.402915 3.876136 2.136874 2.736213 3.389354 4.553958 5.980325 5.106768 4.334296 0.000000 10.259460 9.587630 10.511773 6.230198 6.787632 6.429759 4.620132 3.400360 5.003848 7.014558 7.380650 2.154480 3.875716 8.708898 8.400899 9.159408 1.086099 3.399872 5.903032 2.153800 4.515970 6.548653 7.227962 2.444346 4.962199 0.000000 10.058126 10.715143 10.959739 5.659787 5.274483 7.079100 4.620096 3.400461 5.788205 7.964962 7.619422 3.875995 2.154288 8.928012 9.224707 9.655540 3.400085 1.086198 5.041687 2.153860 6.004197 7.819625 7.182109 4.961857 2.454269 4.296637 0.000000 11.106859 11.114083 11.752449 6.715713 6.851760 7.633969 5.330215 3.875775 6.178750 8.400267 8.396733 3.400267 3.400029 9.771138 9.774197 10.391811 2.154073 2.153993 6.259389 1.085993 5.998313 8.055077 8.048533 4.275581 4.281636 2.480378 2.480582 0.000000 2.537591 4.207932 0.972770 6.707426 6.333214 4.543367 6.845525 8.267257 5.990057 4.327390 3.777045 8.945689 9.121292 2.388532 3.188399 1.911764 10.322440 10.474832 6.463680 11.018230 6.495184 5.298665 4.489733 8.568733 8.878640 10.949060 11.202475 12.094032 0.000000 6.820461 5.575485 6.229618 0.980894 2.399633 3.945028 3.223407 4.133985 3.943521 3.927333 4.643090 5.182941 4.434082 5.240090 4.617946 5.229093 6.261596 5.657393 1.946998 6.463752 4.969761 3.863826 5.080133 5.418093 4.060597 7.141823 6.182926 7.456290 6.716056 0.000000 0.1809454 0.0978398 0.0683583 -9.96395 -9.95871 -9.93655 -9.92782 -9.92758 -9.92706 -9.92522 -9.92234 -9.91272 -9.91214 -9.91153 -9.91113 -9.91095 -1.04854 -1.00854 -0.96224 -0.82355 -0.80545 -0.76340 -0.73793 -0.71988 -0.69196 -0.67693 -0.66451 -0.64182 -0.62768 -0.58885 -0.57218 -0.56246 -0.54897 -0.52217 -0.51473 -0.49342 -0.46647 -0.45429 -0.43979 -0.42644 -0.42093 -0.41175 -0.40145 -0.39770 -0.39364 -0.38993 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5.798894 3.826413 2.466869 4.365308 6.790183 6.460791 1.410223 2.826610 7.847121 8.119023 8.623099 0.000000 10.043109 9.946548 10.549363 5.430275 4.355356 6.324709 3.848161 2.461378 4.888858 7.136253 7.183409 2.817497 1.411269 8.548813 8.510670 9.176928 2.441333 0.000000 7.601706 5.707460 6.926491 1.405434 1.252466 3.253550 1.500729 2.531385 2.551314 3.325976 4.583061 3.771274 2.995296 5.603080 4.639249 5.663030 4.942169 4.377550 0.000000 10.128757 10.475371 10.887402 6.110143 5.440263 6.631642 4.351889 2.854507 5.159084 7.564670 7.366667 2.449028 2.454609 8.764427 8.931187 9.503833 1.414379 1.413934 5.194658 0.000000 5.414205 6.538118 6.198680 4.166771 4.370215 2.150734 2.080224 2.586195 1.100042 3.468343 2.572181 2.638037 3.853042 3.967540 4.596605 4.834842 3.892648 4.797057 3.483805 4.821982 0.000000 6.059025 3.139003 4.573345 2.101948 3.691133 2.177814 3.088567 4.533913 2.828578 1.090281 3.431439 5.271338 5.501490 3.899203 2.162821 3.448177 6.658298 6.840107 2.752754 7.346226 3.853531 0.000000 3.153971 6.046711 4.642874 5.527163 5.783433 2.182251 3.969092 4.798052 2.647118 3.436505 1.094268 4.899319 5.933500 2.165730 3.905094 3.453146 6.057132 6.918881 5.014306 6.979776 2.296519 4.340952 0.000000 7.407315 7.894262 8.044391 4.551921 5.018100 4.001482 2.722557 2.184629 2.748179 4.979560 4.658349 1.095873 3.441415 5.980063 6.231536 6.698149 2.170875 3.912439 4.070458 3.437752 2.276161 4.967611 4.400358 0.000000 9.164728 8.356960 9.202553 3.942254 2.297149 5.220033 2.782347 2.181936 4.012567 5.778944 6.241946 3.440790 1.093993 7.476969 7.099209 7.887121 3.920474 2.174699 2.709181 3.443186 4.359519 5.404572 6.235085 4.349787 0.000000 9.472906 10.351760 10.470626 6.536833 6.529044 6.393371 4.694229 3.454957 5.035582 7.422236 6.929012 2.171912 3.922165 8.285431 8.699440 9.121705 1.095700 3.437136 5.885896 2.180995 4.424063 7.346290 6.449541 2.492150 5.016088 0.000000 10.922711 10.704347 11.393351 6.111097 4.760789 7.224969 4.726994 3.448866 5.827784 7.980628 8.092412 3.913166 2.169919 9.436366 9.342752 10.035653 3.436388 1.095685 5.032294 2.179135 5.789083 7.641995 7.835321 5.008055 2.494450 4.346369 0.000000 11.063783 11.563602 11.944508 7.158329 6.445732 7.697893 5.447382 3.950037 6.227500 8.651851 8.380489 3.442483 3.447206 9.781842 10.014577 10.561923 2.182565 2.182936 6.261368 1.095530 5.826011 8.433105 7.932057 4.342312 4.347360 2.516890 2.515390 0.000000 2.670734 4.178337 0.996696 7.438878 8.282100 4.739416 7.330099 8.654320 6.175063 4.435752 3.945090 9.020303 9.752104 2.551733 3.255948 1.972450 10.349311 10.992168 7.603349 11.270232 6.491902 5.384934 4.660398 8.409036 9.734454 10.771449 11.847466 12.302898 0.000000 8.518742 4.979121 7.060280 0.997956 2.370984 4.273491 3.283154 4.276475 4.064926 3.646534 5.673060 5.347072 4.653002 6.381736 4.685599 5.999319 6.485232 5.924613 1.967546 6.740206 5.102813 2.647921 6.364824 5.493745 4.262595 7.356875 6.470065 7.756741 7.905831 0.000000 0.1733430 0.0914670 0.0620116 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8466 LenP2D= 27583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 4.86D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.734742641307 -824.737858263036 -0.003115621729 -824.948637224770 -0.210778961734 -824.873032024965 0.075605199805 -825.041069149461 -0.168037124496 -825.051055017445 -0.009985867985 -825.052471751716 -0.001416734270 -825.052670271737 -0.000198520022 -825.052682360729 -0.000012088992 -825.052683540962 -0.000001180233 -825.052683711127 -0.000000170165 -825.052683737770 -0.000000026643 -825.052683739227 -0.000000001457 -825.052683739435 -0.000000000207 -825.052683739489 -0.000000000055 -825.052683739474 0.000000000015 -825.052683739 16 8.064735558484e+02 -4.605457822728e+03 1.628755711777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 939524096 MDV= 632987090 LenX= 632987090 LenY= 632937365 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.46140136e-01 -1.10619820e-01 2.90260368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 53 53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010333510 -0.016825211 0.001870152 -0.010318797 0.010597795 -0.003957304 -0.012679073 0.024215931 -0.007200124 0.000872018 0.030261893 -0.006284826 -0.009365505 -0.041968425 -0.017008645 0.018099886 0.000492038 -0.000890086 -0.021603519 0.002469524 0.008002523 -0.011746870 -0.001502371 -0.007142083 0.004912145 -0.000520141 0.004888643 -0.005566650 0.013637241 -0.002761234 -0.003707821 -0.016206620 0.004106463 0.006335052 0.010802421 0.013398165 0.008457923 -0.008282663 -0.011469695 0.020996045 -0.003407013 0.004554897 0.006201901 0.008905763 -0.000402952 -0.014772215 -0.002977066 -0.001905456 0.001173153 0.005214317 0.007620882 0.005883340 -0.006025275 -0.005616586 0.019406542 0.011695391 0.024549090 0.014396125 -0.000192219 0.002315445 0.008597039 0.000216458 0.006490778 0.001372427 0.002467842 -0.001209181 0.002085725 -0.002539124 0.000004772 -0.006634170 0.002463024 0.000009804 -0.005553653 -0.002880162 -0.003423061 0.002112003 0.004139741 0.004415503 0.003804650 -0.003720718 -0.003364670 0.006637937 0.000476374 0.000964098 -0.013450214 -0.018015517 0.001664409 -0.005611910 -0.002993226 -0.012219722 0.041968425 0.010621267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.076846106414 -825.076876416351 -0.000030309936 -825.076875503826 0.000000912525 -825.076876710047 -0.000001206222 -825.076876733656 -0.000000023608 -825.076876762026 -0.000000028371 -825.076876762935 -0.000000000908 -825.076876763006 -0.000000000071 -825.076876763026 -0.000000000020 -825.076876763 9 8.051958390151e+02 -4.531337795898e+03 1.592394164445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 939524096 MDV= 632987090 LenX= 632987090 LenY= 632937365 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03881 0.96961 0.98059 0.95129 0.89562 0.70593 0.67938 0.59503 0.02108 0.01954 0.01661 1.03623 0.96183 0.99026 0.94312 0.89109 0.70106 0.66787 0.58946 0.02885 0.02591 0.02436 1.13231 0.85940 0.95119 0.89975 1.01299 1.23532 1.20763 0.25378 0.43151 0.39738 1.13239 0.85934 0.95415 0.90166 1.22564 1.11692 1.09656 0.47440 0.34876 0.31335 1.13255 0.85913 0.97739 0.86843 1.05530 1.15911 1.15571 0.36639 0.35927 0.28960 1.17435 0.81392 0.75529 0.41813 0.90242 0.84068 0.86256 -0.11149 -0.02466 -0.10022 1.17432 0.81388 0.74942 0.45133 0.91926 0.81771 0.86685 -0.06277 0.20833 -0.13287 1.17438 0.81388 0.75279 0.46256 0.88766 0.80408 0.90043 -0.11956 0.14256 -0.12263 1.17439 0.81387 0.75130 0.59095 0.90666 0.78246 0.91446 0.01986 0.25045 0.17504 1.17437 0.81387 0.75518 0.56150 0.90719 0.84458 0.86633 -0.00834 0.17968 0.19761 1.17438 0.81396 0.75469 0.54723 0.90543 0.83464 0.87333 0.08454 0.18053 0.17861 1.17439 0.81399 0.75231 0.55668 0.92445 0.79690 0.88754 0.12422 0.22610 0.13960 1.17439 0.81400 0.75246 0.57180 0.90527 0.77761 0.92873 0.03166 0.21750 0.21300 1.17447 0.81396 0.72986 0.75432 0.90624 0.82651 0.80978 0.21191 0.19485 0.12816 1.17447 0.81393 0.73294 0.75644 0.90877 0.81977 0.81459 0.16479 0.19338 0.14378 1.17441 0.81396 0.77288 0.29560 0.78264 0.86834 0.89016 0.02980 -0.04531 -0.14306 1.17441 0.81413 0.75483 0.52812 0.90746 0.78352 0.91378 -0.01196 0.21234 0.15669 1.17442 0.81412 0.75520 0.52876 0.92056 0.78144 0.90160 0.07803 0.22370 0.04805 1.17466 0.81373 0.80082 0.34322 0.72857 0.77133 0.92826 0.17250 0.07561 0.14461 1.17443 0.81415 0.75634 0.53485 0.93086 0.77546 0.89352 0.13909 0.19452 0.02699 0.51439 0.25081 0.50749 0.17832 0.51290 0.23414 0.51623 0.23457 0.51109 0.20791 0.51582 0.25523 0.51560 0.25493 0.51558 0.25228 0.47188 0.17731 0.46994 0.14380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I I O O O C C C C C C C C C C C C C C C H H H H H H H H H H 0.126515 0.139982 -0.381254 -0.423177 -0.222875 0.469019 0.194534 0.303848 -0.379431 -0.291977 -0.347333 -0.396183 -0.386426 -0.550064 -0.522856 0.560577 -0.233323 -0.225868 0.046698 -0.240207 0.234802 0.314193 0.252959 0.249202 0.281006 0.228956 0.229473 0.232142 0.350809 0.386259 0.00000 4.00582237e-01 -8.25263835e-02 8.95825728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0182 -0.2098 2.2770 2.5030 -135.1853 -146.2649 -135.8587 5.9060 -2.5340 -8.9060 3.9177 -7.1620 3.2443 5.9060 -2.5340 -8.9060 428.5103 -0.8045 -25.8031 106.2937 -50.7212 48.7728 111.6158 23.0679 -16.9295 30.3604 -10574.0338 -1386.5264 -2523.6353 69.1750 76.8613 -49.6048 612.8684 321.3150 512.4988 -2118.0961 -2155.0983 -567.7118 130.1968 71.0839 30.8979 0 -825.0768768 8.399E-9 1.88E-5 2.912692,-5.3247357,2.4120436,4.3909509,-1.8839299,-6.6214107 C01 [X(C15H10I2O3)] 0.4005822 -0.0825264 0.8958257 @ 0.000001284 -0.000008125 -0.000007833 -0.000000992 -0.000002734 0.000009432 0.000034785 0.000005003 -0.000000738 -0.000015265 0.000000158 -0.000039002 -0.000018612 -0.000000434 0.000019257 0.000050919 -0.000016908 0.000010771 0.000033804 -0.000016284 -0.000018741 -0.000004557 -0.000004845 -0.000014028 -0.000064062 -0.000007498 0.000015106 -0.000067300 0.000003176 -0.000005979 -0.000021720 0.000007414 -0.000007840 -0.000021920 0.000000482 -0.000009600 0.000007343 0.000008890 0.000001865 0.000023217 0.000003819 -0.000013354 0.000053145 -0.000006480 0.000007206 -0.000041109 -0.000006074 -0.000005601 0.000008374 -0.000003299 -0.000000531 -0.000017638 0.000004072 -0.000006302 0.000027910 0.000048694 0.000035953 -0.000016408 0.000010102 0.000003629 0.000010246 -0.000003978 -0.000008305 0.000011238 0.000009478 0.000011254 0.000006224 -0.000001733 -0.000006617 0.000004891 -0.000013403 -0.000001711 0.000005720 0.000001088 0.000010326 0.000001609 -0.000009076 -0.000005420 0.000003145 0.000010038 0.000006977 -0.000004141 -0.000001721 -0.000004368 0.000001190 -0.000011735 0.000003782 0.000008680 0.000001913 0.000020413 481.96763999999973 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000028353 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10I2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 481.96763999999973 0 1 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2030.inp" -scrdir="/scratch/" chk=000028353-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 000028353 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 30 127 127 16 16 16 12 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 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 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 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 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| 0.000167 0.000051 0.047196 0.017151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.589547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.6709651537 222 510 222 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.96763999999973 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.159359 0.000000 3.325591 3.183915 0.000000 7.834641 4.909222 6.648041 0.000000 8.294356 6.346223 7.613632 2.312527 0.000000 4.457988 4.440181 4.263225 3.466383 4.184051 0.000000 6.869628 6.175763 6.792332 2.429201 2.452719 2.620088 0.000000 7.891689 7.649851 8.182178 3.515562 3.116609 3.931576 1.497860 0.000000 5.547177 5.657684 5.733922 3.148784 3.524377 1.472836 1.378263 2.490674 0.000000 4.969934 3.085512 3.708531 3.033417 4.229917 1.426150 3.289770 4.750806 2.579050 0.000000 3.102779 4.952495 3.754536 4.890000 5.401490 1.426503 3.786497 4.895848 2.466819 2.441842 0.000000 8.017040 8.334646 8.627866 4.492065 4.510841 4.418257 2.522997 1.425420 2.992127 5.381350 5.174299 0.000000 8.999660 8.579898 9.263803 4.137637 3.018225 5.091017 2.559736 1.423865 3.717744 5.813927 6.054275 2.446945 0.000000 2.160100 4.417414 2.481349 5.712280 6.369462 2.460071 5.031180 6.241207 3.771188 2.809859 1.402390 6.547971 7.375699 0.000000 4.433887 2.141867 2.411569 4.243481 5.419907 2.460756 4.671979 6.129583 3.845905 1.402875 2.810845 6.711916 7.182265 2.428787 0.000000 3.105521 3.089456 1.383692 5.482989 6.411051 2.880710 5.430540 6.804381 4.350526 2.466463 2.467322 7.252681 7.904425 1.423096 1.422117 0.000000 9.173925 9.736979 9.996516 5.706943 5.495752 5.798894 3.826413 2.466869 4.365308 6.790183 6.460790 1.410223 2.826609 7.847121 8.119024 8.623099 0.000000 10.043109 9.946547 10.549363 5.430274 4.355356 6.324709 3.848161 2.461378 4.888858 7.136253 7.183409 2.817498 1.411269 8.548813 8.510671 9.176928 2.441333 0.000000 7.601705 5.707459 6.926491 1.405434 1.252465 3.253549 1.500730 2.531385 2.551314 3.325977 4.583060 3.771275 2.995296 5.603080 4.639250 5.663030 4.942169 4.377550 0.000000 10.128756 10.475370 10.887402 6.110143 5.440262 6.631641 4.351888 2.854507 5.159084 7.564670 7.366666 2.449028 2.454608 8.764426 8.931187 9.503833 1.414379 1.413934 5.194657 0.000000 5.414205 6.538117 6.198681 4.166771 4.370215 2.150734 2.080224 2.586195 1.100042 3.468343 2.572181 2.638036 3.853041 3.967540 4.596605 4.834842 3.892648 4.797057 3.483805 4.821981 0.000000 6.059025 3.139003 4.573345 2.101948 3.691133 2.177813 3.088567 4.533912 2.828578 1.090282 3.431439 5.271337 5.501489 3.899203 2.162822 3.448177 6.658298 6.840106 2.752754 7.346225 3.853531 0.000000 3.153971 6.046710 4.642874 5.527163 5.783433 2.182251 3.969092 4.798052 2.647118 3.436505 1.094268 4.899319 5.933500 2.165730 3.905094 3.453145 6.057132 6.918881 5.014306 6.979776 2.296519 4.340952 0.000000 7.407315 7.894261 8.044391 4.551921 5.018100 4.001482 2.722557 2.184629 2.748179 4.979560 4.658348 1.095872 3.441416 5.980063 6.231536 6.698149 2.170876 3.912439 4.070459 3.437753 2.276160 4.967611 4.400358 0.000000 9.164728 8.356959 9.202553 3.942253 2.297149 5.220032 2.782347 2.181936 4.012567 5.778944 6.241946 3.440790 1.093993 7.476969 7.099209 7.887121 3.920473 2.174699 2.709181 3.443186 4.359519 5.404572 6.235085 4.349787 0.000000 9.472906 10.351760 10.470626 6.536833 6.529045 6.393371 4.694229 3.454957 5.035583 7.422236 6.929013 2.171913 3.922165 8.285431 8.699441 9.121706 1.095701 3.437136 5.885897 2.180996 4.424063 7.346291 6.449541 2.492151 5.016089 0.000000 10.922710 10.704346 11.393350 6.111096 4.760789 7.224969 4.726994 3.448866 5.827784 7.980628 8.092412 3.913167 2.169919 9.436365 9.342752 10.035653 3.436388 1.095685 5.032294 2.179135 5.789082 7.641995 7.835320 5.008055 2.494450 4.346369 0.000000 11.063783 11.563601 11.944508 7.158329 6.445732 7.697893 5.447381 3.950036 6.227500 8.651851 8.380488 3.442483 3.447206 9.781842 10.014577 10.561923 2.182564 2.182936 6.261368 1.095530 5.826010 8.433104 7.932056 4.342312 4.347360 2.516890 2.515390 0.000000 2.670734 4.178337 0.996696 7.438879 8.282099 4.739416 7.330099 8.654320 6.175063 4.435752 3.945090 9.020302 9.752104 2.551733 3.255947 1.972450 10.349311 10.992168 7.603349 11.270232 6.491902 5.384934 4.660398 8.409036 9.734454 10.771449 11.847465 12.302898 0.000000 8.518742 4.979121 7.060280 0.997956 2.370984 4.273491 3.283154 4.276474 4.064926 3.646534 5.673060 5.347072 4.653002 6.381736 4.685600 5.999319 6.485231 5.924612 1.967545 6.740205 5.102813 2.647921 6.364824 5.493745 4.262595 7.356875 6.470065 7.756741 7.905831 0.000000 C15H10I2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.96763999999973 AuxInfo=1/0/N:20,17,18,12,13,9,10,11,6,8,7,15,14,16,19,2,1,3,4,5/E:(2,3)(4,5)(7,8)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:30IIOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s6;s8;s8;s1s11;s2s10;s3s14s15;s12;s13;s4s5s7;s17s18;s9;s10;s11;s12;s13;s17;s18;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1733430 0.0914670 0.0620116 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= 9591 NPrTT= 48625 LenC2= 8466 LenP2D= 27583. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 4.86D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.783784247499 -824.748799331480 0.034984916018 -824.947212784336 -0.198413452856 -824.962932135813 -0.015719351477 -825.071077097043 -0.108144961229 -825.075166669405 -0.004089572363 -825.076669614744 -0.001502945339 -825.076859178055 -0.000189563311 -825.076869311997 -0.000010133942 -825.076870388064 -0.000001076067 -825.076870483934 -0.000000095870 -825.076870495879 -0.000000011945 -825.076870497707 -0.000000001828 -825.076870497880 -0.000000000173 -825.076870497908 -0.000000000028 -825.076870497940 -0.000000000032 -825.076870498 16 8.051957670243e+02 -4.531338118631e+03 1.592394515955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 939524096 MDV= 632986730 LenX= 632986730 LenY= 632937005 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523570 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=311921803. 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= 24753 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 1.20D+03 2.74D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 2.35D+02 3.21D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.31D+00 1.83D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.59D-03 4.26D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 3.57D-07 5.45D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 5.75D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 7.14D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.005 14.067 256.112 -5.062 15.235 113.179 711.135 15.559 469.354 -32.374 44.121 227.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2376.400S Thu May 4 00:24:09 2017 -18.82694 -18.81966 -18.78401 -10.05636 -10.00821 -9.97923 -9.97010 -9.94687 -9.94558 -9.94057 -9.93650 -9.93311 -9.93044 -9.91609 -9.91520 -9.91448 -9.91318 -9.91019 -1.03270 -1.00434 -0.95159 -0.81702 -0.79281 -0.75619 -0.73184 -0.71751 -0.68270 -0.67057 -0.66127 -0.64288 -0.62880 -0.58673 -0.56926 -0.55739 -0.54565 -0.52587 -0.51354 -0.47925 -0.47488 -0.45019 -0.43244 -0.42354 -0.41846 -0.40524 -0.40246 -0.39980 -0.39480 -0.38146 -0.38065 -0.37712 -0.36078 -0.34538 -0.34192 -0.33771 -0.32938 -0.31840 -0.31544 -0.30863 -0.29518 -0.29030 -0.28384 -0.26960 -0.26000 -0.24535 -0.23633 -0.23440 -0.23396 -0.22321 -0.20268 -0.10340 -0.10112 -0.07026 -0.06357 -0.06144 -0.04513 -0.03975 -0.00577 0.00842 0.02001 0.03256 0.03582 0.04252 0.05232 0.05943 0.06781 0.07943 0.08909 0.09395 0.10441 0.12189 0.12441 0.13028 0.13377 0.14555 0.15278 0.16215 0.16679 0.18612 0.19275 0.19636 0.20459 0.21171 0.21274 0.22786 0.23688 0.24705 0.25474 0.26060 0.26940 0.27807 0.27997 0.29003 0.30037 0.30817 0.32259 0.32875 0.33152 0.33584 0.34130 0.34571 0.35126 0.35431 0.36151 0.36590 0.37471 0.37943 0.38447 0.39265 0.39451 0.39739 0.40230 0.40438 0.41513 0.41911 0.43092 0.43754 0.44565 0.45132 0.45419 0.47517 0.47734 0.48416 0.49424 0.49695 0.50834 0.51717 0.53526 0.54959 0.56122 0.57884 0.59080 0.60731 0.61692 0.61859 0.62975 0.64027 0.65341 0.66161 0.67761 0.68694 0.69663 0.69730 0.73103 0.74129 0.75481 0.76924 0.77324 0.78161 0.80204 0.83099 0.84753 0.85497 0.89464 0.90609 0.90748 0.91996 0.93467 0.98018 0.98525 0.99238 1.00013 1.01341 1.03289 1.04869 1.05866 1.09398 1.11543 1.12054 1.14102 1.17216 1.19583 1.19963 1.23372 1.27083 1.28584 1.34335 1.37633 1.40640 1.48136 1.62200 1.70371 1.74310 12.92656 13.71054 22.23495 22.37421 22.46185 22.50502 22.54141 22.54869 22.55347 22.59449 22.62501 22.66508 22.67389 22.69644 22.74571 22.76977 22.77435 41.44042 41.50381 41.52160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 I I O O O C C C C C C C C C C C C C C C H H H H H H H H H H 0.126456 0.140125 -0.381263 -0.423170 -0.222856 0.469042 0.194560 0.303885 -0.379385 -0.292115 -0.347356 -0.396184 -0.386473 -0.549991 -0.523044 0.560739 -0.233312 -0.225873 0.046604 -0.240218 0.234797 0.314211 0.252957 0.249210 0.281007 0.228948 0.229474 0.232154 0.350812 0.386260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I O O O C C C C C C C C C C C C C C C 0.126456 0.140125 -0.030452 -0.036910 -0.222856 0.469042 0.194560 0.303885 -0.144588 0.022096 -0.094399 -0.146974 -0.105465 -0.549991 -0.523044 0.560739 -0.004364 0.003601 0.046604 -0.008063 0.00000 -3.02897448e-01 -8.13338247e-01 -4.64819402e-01 3.97005357e+02 1.40672371e+01 2.56111630e+02 -5.06220253e+00 1.52354503e+01 1.13178948e+02 -3.1430 -0.0004 0.0004 0.0005 2.6762 3.8133 15.3999 22.2964 37.9107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2746 22.2219 37.8957 56.1596 72.8917 79.7618 81.3326 106.8409 141.4978 150.3788 178.9474 191.8482 234.3471 246.8185 252.4574 270.2326 310.5947 339.6938 396.5234 408.1481 444.3759 448.2892 485.5943 493.2316 503.1659 551.5927 586.1726 598.5223 614.7657 646.9646 666.0976 683.9626 701.9036 716.9151 729.5147 759.3679 769.1293 794.1451 855.2972 867.7757 876.9038 913.0882 925.3028 939.9340 948.6164 981.0865 988.2016 1000.2561 1030.3896 1033.9972 1063.5332 1090.3419 1132.4018 1174.9055 1199.7861 1201.7163 1235.4192 1244.0089 1275.7716 1299.8196 1321.9195 1353.9014 1375.1518 1389.3846 1410.5140 1434.8778 1450.5710 1480.5436 1532.6275 1577.7803 1582.3995 1595.8066 1609.9544 1644.7855 3092.5085 3125.7080 3134.2094 3146.6941 3152.5063 3159.8942 3170.5778 3196.0773 3444.1648 3482.8215 8.4450 8.7974 5.7972 5.7770 10.9826 8.6102 13.4093 8.5565 6.6455 10.4123 5.6709 6.8808 6.4070 7.2702 8.8849 5.8703 6.3145 7.4619 4.1274 3.0741 3.0249 1.2942 4.6318 4.5554 4.6206 4.1461 3.6278 3.5442 6.3129 1.6776 5.3322 7.9118 2.0170 3.7589 5.5017 3.1868 3.1994 4.3471 1.2651 1.4255 7.1789 1.4323 1.9693 1.5767 2.4903 1.5601 3.9346 1.3170 2.4792 3.6987 2.3920 1.6172 1.5798 1.0523 1.2897 1.7593 1.9260 2.1548 2.3253 1.8451 1.4176 2.9882 6.2912 4.2043 1.9729 2.3156 3.7706 2.2305 5.9261 5.6643 7.1337 6.7318 6.4104 8.9110 1.0868 1.0849 1.0881 1.0937 1.0926 1.0961 1.0998 1.0921 1.0649 1.0636 0.0012 0.0026 0.0049 0.0107 0.0344 0.0323 0.0523 0.0575 0.0784 0.1387 0.1070 0.1492 0.2073 0.2609 0.3336 0.2526 0.3589 0.5073 0.3823 0.3017 0.3519 0.1532 0.6435 0.6530 0.6892 0.7432 0.7344 0.7480 1.4057 0.4137 1.3939 2.1807 0.5855 1.1383 1.7251 1.0827 1.1151 1.6153 0.5453 0.6325 3.2525 0.7036 0.9934 0.8207 1.3203 0.8847 2.2638 0.7764 1.5508 2.3299 1.5941 1.1328 1.1935 0.8559 1.0938 1.4969 1.7319 1.9647 2.2298 1.8367 1.4596 3.2273 7.0094 4.7817 2.3126 2.8090 4.6746 2.8807 8.2015 8.3078 10.5244 10.1004 9.7895 14.2036 6.1238 6.2453 6.2974 6.3807 6.3978 6.4483 6.5137 6.5725 7.4425 7.6010 0.2793 1.4027 0.1371 0.1258 0.3975 1.6876 0.3047 0.2547 0.0914 0.1703 0.9643 2.1342 1.1051 3.2125 0.2404 5.6453 0.0924 4.3463 0.8797 0.2064 16.2335 108.3449 12.8020 35.5072 9.8157 14.9314 89.6031 24.3787 0.7488 105.1200 2.4003 38.0450 45.2088 30.5196 19.1616 0.8714 42.8673 54.1169 0.7696 6.8441 3.4016 10.6256 46.2203 29.1420 31.4335 1.3586 0.1785 0.0428 20.1947 2.9057 152.6703 9.2646 222.3318 0.0532 28.7603 17.0551 0.9580 190.4548 23.2508 8.9539 17.3627 21.1619 0.7924 4.3393 3.3205 43.4923 170.2905 38.4861 42.1139 3.1531 9.6741 21.5044 10.8837 231.4525 21.4580 3.0448 4.0833 26.0268 2.4101 17.0890 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