Gaussian 09 GINC-KIMIK2065 CBGUSER 000137214 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.9888699999999 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000137214.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 18 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 2.0777 1.3592 0.9809 1.2233 1.4914 1.3948 1.3949 1.5161 1.0968 1.0969 1.3948 1.0868 1.3949 1.0868 1.3949 1.0871 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 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 11 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 111.8472 119.9497 120.0447 120.0055 113.4948 109.8965 109.7572 108.1117 108.1747 107.1939 119.9928 120.7151 119.292 120.0016 120.6961 119.3021 120.0081 118.8001 121.1918 119.9943 118.8143 121.1913 119.9773 120.0249 119.9977 122.9876 111.8666 125.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 5 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 3 2 3 2 3 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 0.0352 179.9673 -89.9298 148.8839 31.2364 89.9973 -31.189 -148.8365 179.9282 0.0769 0.0011 -179.8502 -179.9235 -0.0816 0.0035 179.8454 177.7087 -2.3609 -60.109 119.8213 55.6588 -124.4109 -0.0045 -179.9383 179.8489 -0.0849 -0.0048 179.9322 -179.8489 0.088 -179.8589 0.0032 0.0734 179.9355 179.8634 0.0014 -0.072 -179.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3038 LenP2D= 10990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.73D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00182 0.01463 0.01844 0.02062 0.02151 0.02155 0.02157 0.02168 0.02184 0.02190 0.02225 0.03877 0.05050 0.06581 0.09439 0.13209 0.13934 0.15312 0.15838 0.15956 0.15993 0.16152 0.18759 0.21446 0.21622 0.22137 0.24407 0.24962 0.25493 0.27321 0.32180 0.33406 0.34080 0.34239 0.35058 0.35152 0.35221 0.35276 0.37494 0.42452 0.42789 0.45645 0.46540 0.47362 0.49360 0.51412 0.84454 RFO step: Lambda=-1.46027870D-10. 1 2 0.00037516 0.00000010 0.00000007 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.07409 2.64627 1.88309 2.36279 2.89155 2.67947 2.67439 2.87614 2.07951 2.09050 2.66906 2.07033 2.67347 2.07144 2.66914 2.06670 2.66584 2.06671 1.90904 2.10952 2.09919 2.07441 1.95272 1.93098 1.91377 1.90582 1.86549 1.89306 2.10843 2.08972 2.08494 2.11238 2.09397 2.07683 2.08222 2.09473 2.10623 2.07822 2.09633 2.10864 2.08637 2.08613 2.11069 2.13387 1.94383 2.20547 -0.01950 3.11509 -1.01676 3.13718 1.04989 2.13743 0.00818 -2.07911 -3.12388 0.03247 0.00529 -3.12155 3.12225 -0.02017 -0.00699 3.13377 -1.92071 1.21353 0.22290 -2.92605 2.26735 -0.88160 0.00048 -3.14115 3.12735 -0.01427 0.00288 -3.13952 -3.13789 0.00289 3.13611 -0.00473 -0.00545 3.13690 -3.13776 0.00307 0.00464 -3.13771 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00010 -0.00001 0.00000 0.00002 0.00003 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00015 -0.00019 -0.00015 -0.00021 -0.00022 -0.00018 -0.00024 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00078 0.00068 0.00072 0.00062 0.00081 0.00072 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00002 0.00002 0.00001 -0.00011 -0.00001 0.00001 0.00002 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00015 -0.00023 -0.00018 -0.00025 -0.00026 -0.00021 -0.00028 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00080 0.00071 0.00074 0.00064 0.00084 0.00074 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 4.07410 2.64627 1.88309 2.36279 2.89157 2.67947 2.67439 2.87614 2.07950 2.09049 2.66906 2.07033 2.67347 2.07144 2.66914 2.06670 2.66584 2.06670 1.90905 2.10949 2.09921 2.07442 1.95261 1.93097 1.91378 1.90584 1.86553 1.89311 2.10843 2.08971 2.08495 2.11237 2.09397 2.07684 2.08222 2.09473 2.10623 2.07822 2.09633 2.10864 2.08636 2.08613 2.11069 2.13388 1.94383 2.20545 -0.01956 3.11494 -1.01699 3.13700 1.04964 2.13718 0.00798 -2.07939 -3.12390 0.03244 0.00530 -3.12154 3.12228 -0.02015 -0.00699 3.13376 -1.91991 1.21424 0.22364 -2.92541 2.26818 -0.88086 0.00046 -3.14116 3.12734 -0.01428 0.00287 -3.13953 -3.13789 0.00290 3.13612 -0.00472 -0.00544 3.13690 -3.13777 0.00308 0.00464 -3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001613 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054545e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 18 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 2.1559 1.4003 0.9965 1.2503 1.5301 1.4179 1.4152 1.522 1.1004 1.1062 1.4124 1.0956 1.4147 1.0962 1.4124 1.0937 1.4107 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 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 11 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 109.3798 120.8664 120.2749 118.8549 111.8825 110.6368 109.6509 109.1954 106.8848 108.4641 120.8044 119.732 119.4583 121.0304 119.9759 118.9937 119.3024 120.0192 120.6784 119.0732 120.1107 120.8162 119.5401 119.5265 120.9334 122.2615 111.3731 126.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 5 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 3 2 3 2 3 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 -1.1171 178.4818 -58.2558 179.7471 60.1541 122.4659 0.4689 -119.1241 -178.9852 1.8603 0.3031 -178.8514 178.8919 -1.1558 -0.4007 179.5516 -110.0486 69.5302 12.7712 -167.6501 129.9093 -50.5119 0.0274 -179.9745 179.1842 -0.8177 0.1649 -179.8814 -179.7878 0.1658 179.6856 -0.271 -0.3125 179.7309 -179.7806 0.1761 0.2661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.9888699999999 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.428698 0.000000 6.776268 2.270416 0.000000 4.867389 3.709237 2.839210 0.000000 6.358806 2.383526 2.435270 1.491420 0.000000 4.341251 4.515278 3.483136 1.394793 2.499368 0.000000 4.341689 4.544215 3.456361 1.394918 2.500670 2.416028 0.000000 3.026334 5.823112 4.482017 2.415803 3.781279 1.394837 2.789635 0.000000 3.027054 5.845637 4.461284 2.416038 3.782253 2.789894 1.394860 2.416025 0.000000 2.077695 6.387583 4.896358 2.789697 4.281116 2.416072 2.415958 1.394889 1.394928 0.000000 7.098769 1.359244 1.223344 2.515120 1.516113 3.344545 3.346483 4.573744 4.575229 5.078688 0.000000 6.811990 2.636759 3.112004 2.130858 1.096757 3.349170 2.638250 4.506981 4.007154 4.768008 2.129626 0.000000 6.808433 2.604786 3.135467 2.129176 1.096856 2.634170 3.348659 4.003023 4.505533 4.764994 2.130515 1.765556 0.000000 5.172070 4.397452 3.656987 2.162225 2.718155 1.086834 3.405702 2.147131 3.876666 3.396143 3.417181 3.692612 2.452413 0.000000 5.172973 4.449913 3.611031 2.162141 2.719911 3.405561 1.086838 3.876414 2.147265 3.396153 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0.02340 -0.00612 -0.10837 -0.05453 0.13625 -0.90275 -0.31521 3.05291 1.75369 -0.52290 -0.85212 0.22581 -1.15945 -0.46110 -0.08058 -0.65653 -0.18086 -0.64296 0.40987 -0.04317 -0.42379 -0.39641 -0.17249 1.23305 0.62395 -0.58108 -1.97234 -0.73347 -0.30046 1.96451 2.29323 -2.41588 -0.99963 2.58013 -0.04370 0.17816 -0.23921 -0.05921 0.02890 0.12277 0.12803 -0.04648 0.00427 0.01655 0.08100 -0.00071 0.00476 0.00030 -0.00002 0.00033 0.00002 0.00005 0.00000 0.00002 0.00003 0.00001 0.00001 0.09280 -0.08955 -0.00706 -0.03771 0.00005 -0.06993 0.09586 -0.17597 -0.00169 -0.07021 0.07045 0.02398 -0.00107 0.05785 -0.01710 0.06021 0.00030 0.03914 -0.00482 0.08320 0.10283 -0.00123 0.03322 0.00008 0.02250 -0.00036 -0.00260 0.00006 -0.01569 -0.00105 0.00564 -0.02617 0.00013 0.19198 0.00010 0.01682 0.01773 0.01338 -0.03128 0.03466 -0.00003 0.01905 0.03342 -0.01614 0.03418 0.00268 -0.09471 -0.00021 0.00007 -0.01499 0.00226 0.02497 -0.00005 0.06051 0.02366 0.00829 -0.00237 0.02390 0.06882 -0.07511 -0.00089 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0.41682 0.12241 -0.02270 0.03108 -0.09100 -0.30511 -0.00644 0.05540 -0.06314 0.01328 -0.19579 -0.33548 0.03140 -0.01175 -0.42197 0.25056 0.31262 -0.00613 -0.04955 -0.03280 0.12693 0.00036 0.03372 -0.00223 -0.01626 -0.15945 0.01908 0.35164 -0.12027 -0.75744 0.79298 -0.99602 -1.70284 -0.11456 -0.36836 -0.11156 -0.27244 -0.05123 -0.06830 -0.21346 0.02267 0.29000 -0.00864 -0.00209 -0.04812 0.01528 -0.47822 -0.10173 0.22045 -0.31297 -0.07047 -0.03456 0.02935 -0.03295 -0.00012 -0.04779 -0.03771 -0.00063 -0.00846 -0.00587 0.00319 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03417 0.96256 0.73585 1.07327 1.04030 0.30250 0.83634 0.81727 0.00999 0.03829 0.02806 1.13229 0.85945 0.95128 0.86705 1.01911 1.26766 1.19192 0.20873 0.50768 0.38892 1.13250 0.85919 0.97646 0.83869 1.29186 1.00894 1.09424 0.43264 0.35911 0.21095 1.17434 0.81401 0.75790 0.34513 0.89516 0.93150 0.78470 -0.14317 -0.24837 0.15637 1.17415 0.81411 0.72465 0.71040 0.88523 0.95508 0.89219 0.09201 0.26610 0.16064 1.17436 0.81402 0.75582 0.52506 0.91731 0.93940 0.77615 0.09320 0.15671 0.23262 1.17436 0.81402 0.75593 0.52544 0.91719 0.93895 0.77634 0.09185 0.15369 0.23562 1.17437 0.81406 0.75776 0.49599 0.91839 0.93549 0.77535 -0.02945 0.10166 0.20329 1.17437 0.81406 0.75776 0.49612 0.91866 0.93599 0.77456 -0.02795 0.10476 0.19922 1.17445 0.81402 0.74477 0.67641 0.80334 0.94904 0.81743 0.03963 0.09650 0.27473 1.17461 0.81403 0.81101 0.19827 0.82208 0.72277 0.91198 0.07461 0.18414 0.10771 0.50967 0.22883 0.50966 0.22996 0.51943 0.23658 0.51939 0.23672 0.51773 0.23155 0.51772 0.23150 0.47712 0.14076 -2.4583 0.0965 -1.6305 2.9515 -72.6672 -70.7855 -84.2805 -0.1054 -0.3415 0.7139 3.2438 5.1256 -8.3694 -0.1054 -0.3415 0.7139 -243.4474 0.3730 -29.0231 -61.9248 -0.6451 22.2247 -66.3156 0.4330 -9.6839 -0.6271 -3602.0190 -313.6411 -300.4920 4.5759 -218.7482 2.3005 1.2375 -105.7644 0.1767 -721.9996 -734.3292 -109.6536 3.4170 -37.3191 -0.2477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.994932 0.000000 7.461779 2.322394 0.000000 4.985750 3.429252 3.171643 0.000000 6.515696 2.414721 2.477175 1.530142 0.000000 4.436581 4.246877 3.199599 1.417914 2.564762 0.000000 4.435846 4.165147 4.456075 1.415226 2.554930 2.439294 0.000000 3.105750 5.459409 4.486754 2.461005 3.865996 1.412407 2.824328 0.000000 3.104153 5.399406 5.463713 2.463444 3.862885 2.828955 1.414737 2.456336 0.000000 2.155917 5.936366 5.462562 2.829846 4.359852 2.437753 2.435395 1.412450 1.410700 0.000000 7.239623 1.400347 1.250334 2.528582 1.521986 3.105951 3.639054 4.435176 4.829691 5.138159 0.000000 6.975733 2.422617 3.321060 2.176963 1.100428 3.470854 2.638505 4.637570 4.051517 4.854489 2.151447 0.000000 6.956809 3.183069 2.731133 2.168778 1.106247 2.866955 3.265004 4.195327 4.481429 4.838805 2.125623 1.790479 0.000000 5.276423 4.243126 2.630669 2.179811 2.770280 1.095570 3.433857 2.171900 3.924434 3.429217 2.939630 3.833013 2.825308 0.000000 5.272383 4.107303 4.911616 2.180509 2.759599 3.436534 1.096161 3.920440 2.169428 3.424730 3.887257 2.380641 3.513301 4.345394 0.000000 3.174252 6.234384 4.947285 3.449539 4.739861 2.176362 3.917970 1.093653 3.448411 2.183435 5.138580 5.603726 4.954685 2.498388 5.014085 0.000000 3.174782 6.139270 6.457241 3.451401 4.733511 3.922596 2.179441 3.449613 1.093653 2.183317 5.733027 4.727752 5.378669 5.018068 2.494750 4.355922 0.000000 8.569843 0.996489 2.401364 4.212461 3.283363 4.823259 5.009503 6.001988 6.157395 6.574651 1.969784 3.408892 3.964193 4.673358 5.021403 6.669679 6.914711 0.000000 2.6000445 0.2145554 0.2063000 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3041 LenP2D= 10928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.33D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.114762263191 -470.076843430093 0.037918833099 -470.253390322603 -0.176546892511 -470.228726396469 0.024663926135 -470.318508116711 -0.089781720242 -470.339178034560 -0.020669917849 -470.339305482578 -0.000127448018 -470.339323209814 -0.000017727236 -470.339328060747 -0.000004850933 -470.339328327297 -0.000000266550 -470.339328395759 -0.000000068462 -470.339328397359 -0.000000001600 -470.339328397505 -0.000000000146 -470.339328397573 -0.000000000068 -470.339328397567 0.000000000007 -470.339328398 15 4.607774544236e+02 -2.156719310161e+03 6.938881893424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.67180662e-01 3.79479673e-02 -6.41506031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.023612475 -0.000171663 0.005513799 -0.022150391 0.001985923 -0.021932226 0.009676038 -0.002682973 0.040344221 -0.011490591 -0.000267373 -0.002269944 -0.006833187 0.000924598 -0.006574184 0.001141137 0.004368080 0.000456697 0.001016455 -0.004297449 0.000143629 0.004644852 0.014876010 0.001850005 0.004702279 -0.014880989 0.000826997 -0.005741653 0.000023539 -0.001200348 0.015795063 0.000650082 -0.019452537 -0.005115584 -0.003059913 -0.004199299 -0.005272322 0.003016059 -0.004033744 -0.003370197 0.005015188 -0.000651216 -0.003338841 -0.004952213 -0.000932619 0.004180804 0.003424319 0.001062304 0.004185280 -0.003462747 0.000820322 -0.005641618 -0.000508477 0.010228146 0.040344221 0.009709174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -470.348128384336 -470.348167504707 -0.000039120372 -470.348167613488 -0.000000108781 -470.348167632775 -0.000000019287 -470.348167775593 -0.000000142818 -470.348167782298 -0.000000006705 -470.348167782535 -0.000000000237 -470.348167782601 -0.000000000066 -470.348167782606 -0.000000000005 -470.348167783 9 4.601390906944e+02 -2.140218327437e+03 6.859647003245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 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 O O O O O O O O O O O O O O O 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 -18.823713 -18.779038 -10.051993 -9.962008 -9.938814 -9.934523 -9.927631 -9.926495 -9.925446 -9.920856 -1.029108 -0.949093 -0.802372 -0.740245 -0.694676 -0.681797 -0.629462 -0.573375 -0.568692 -0.536000 -0.469736 -0.457527 -0.429624 -0.424310 -0.419058 -0.406147 -0.393207 -0.370686 -0.359226 -0.350499 -0.340850 -0.321171 -0.311758 -0.288059 -0.266313 -0.245881 -0.242923 -0.238833 -0.215827 -0.070465 -0.069304 -0.056208 -0.049925 0.028270 0.037907 0.045009 0.049529 0.076893 0.093046 0.102260 0.112180 0.136839 0.149100 0.153472 0.155358 0.159861 0.175614 0.197716 0.205323 0.230729 0.257630 0.270843 0.278242 0.294353 0.301700 0.317714 0.325323 0.342235 0.350136 0.351881 0.366741 0.372529 0.385743 0.402507 0.407686 0.419205 0.429358 0.433781 0.454228 0.460985 0.470566 0.475467 0.505613 0.529483 0.584747 0.606220 0.616026 0.631014 0.646893 0.661353 0.698837 0.735883 0.760682 0.776550 0.790519 0.813886 0.871901 0.875817 0.916862 0.926580 0.932876 0.955037 0.974710 1.025625 1.052697 1.071398 1.106676 1.167558 1.220628 1.286025 1.316225 1.432236 1.569449 1.642817 12.842661 22.258255 22.405677 22.514210 22.550134 22.604779 22.639053 22.671915 22.760782 41.432914 41.505141 29.116230 29.117205 15.958026 15.957865 15.956215 15.954944 15.955200 15.955126 15.955045 15.954650 2.514019 2.856686 1.476835 1.482444 1.612124 1.319863 1.023483 1.778190 1.441839 1.446342 1.209979 1.432417 1.479312 1.947095 1.423274 1.530110 1.195578 1.356644 1.480708 1.925867 1.284202 1.366073 1.274854 2.397645 0.972231 1.885640 1.553140 0.570996 0.951450 1.256098 2.034492 1.398615 1.725282 1.545602 0.255198 0.287586 0.339762 1.485842 1.432743 1.349505 1.694023 1.243282 1.415096 1.401026 1.288071 1.363188 1.334776 1.173446 1.032844 1.578750 1.414446 1.319465 1.228411 1.406337 1.293136 2.001985 1.643229 1.908168 1.512202 1.613578 1.827836 1.999612 1.772708 1.766019 1.711188 1.643972 2.287214 1.996193 1.944953 1.770063 2.552788 2.394241 1.748067 2.378922 2.672514 3.196066 2.093925 2.440495 2.455942 2.356056 2.256724 2.426747 1.238846 2.842389 2.696905 2.718611 2.750710 2.493467 2.812052 2.722441 2.669837 2.833416 3.020331 2.672786 2.760091 2.281435 2.580537 2.505797 2.517730 2.697580 2.697831 2.940994 4.802462 5.141834 2.827929 57.398436 57.398801 57.386031 57.407297 57.397591 57.382166 57.395707 57.382051 105.854951 105.844333 4.601390906944D+02 PT3233.200S 2017-07-12T03:44:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.121400 -0.394090 -0.204573 0.532440 -0.674567 -0.384644 -0.383396 -0.146909 -0.147545 -0.390315 0.178806 0.261502 0.260384 0.243997 0.243890 0.250722 0.250776 0.382122 0.00000 -9.93452 -9.92763 -9.92649 -9.92545 -9.92086 -1.02911 -0.94909 -0.80237 -0.74024 -0.69468 -0.68180 -0.62946 -0.57338 -0.56869 -0.53600 -0.46974 -0.45753 -0.42962 -0.42431 -0.41906 -0.40615 -0.39321 -0.37069 -0.35923 -0.35050 -0.34085 -0.32117 -0.31176 -0.28806 -0.26631 -0.24588 -0.24292 -0.23883 -0.21583 -0.07046 -0.06930 -0.05621 -0.04993 0.02827 0.03791 0.04501 0.04953 0.07689 0.09305 0.10226 0.11218 0.13684 0.14910 0.15347 0.15536 0.15986 0.17561 0.19772 0.20532 0.23073 0.25763 0.27084 0.27824 0.29435 0.30170 0.31771 0.32532 0.34223 0.35014 0.35188 0.36674 0.37253 0.38574 0.40251 0.40769 0.41921 0.42936 0.43378 0.45423 0.46098 0.47057 0.47547 0.50561 0.52948 0.58475 0.60622 0.61603 0.63101 0.64689 0.66135 0.69884 0.73588 0.76068 0.77655 0.79052 0.81389 0.87190 0.87582 0.91686 0.92658 0.93288 0.95504 0.97471 1.02563 1.05270 1.07140 1.10668 1.16756 1.22063 1.28603 1.31622 1.43224 1.56945 1.64282 12.84266 22.25826 22.40568 22.51421 22.55013 22.60478 22.63905 22.67191 22.76078 41.43291 41.50514 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82371 -18.77904 -10.05199 -9.96201 -9.93881 -9.93452 -9.92763 -9.92649 -9.92545 -9.92086 -1.02911 -0.94909 -0.80237 -0.74024 -0.69468 -0.68180 -0.62946 -0.57338 -0.56869 -0.53600 -0.46974 -0.45753 -0.42962 -0.42431 -0.41906 -0.40615 -0.39321 -0.37069 -0.35923 -0.35050 -0.34085 -0.32117 -0.31176 -0.28806 -0.26631 -0.24588 -0.24292 -0.23883 -0.21583 -0.07046 -0.06930 -0.05621 -0.04993 0.02827 0.03791 0.04501 0.04953 0.07689 0.09305 0.10226 0.11218 0.13684 0.14910 0.15347 0.15536 0.15986 0.17561 0.19772 0.20532 0.23073 0.25763 0.27084 0.27824 0.29435 0.30170 0.31771 0.32532 0.34223 0.35014 0.35188 0.36674 0.37253 0.38574 0.40251 0.40769 0.41921 0.42936 0.43378 0.45423 0.46098 0.47057 0.47547 0.50561 0.52948 0.58475 0.60622 0.61603 0.63101 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-0.00194 -0.03229 -0.01467 -0.02860 0.26896 -0.22373 0.10267 0.08665 0.42232 -0.14529 -0.11199 0.27330 0.07807 -0.35644 -0.58441 -0.61493 0.18430 -0.26201 -0.57394 0.22401 0.04975 -0.10916 0.08146 0.15980 -0.28469 -0.07237 -0.08409 -0.41229 -0.41469 -0.00355 -0.00618 -0.01279 -0.00350 -0.00259 0.00174 0.00080 0.00496 0.00021 -0.02585 0.00788 0.00044 -0.00005 -0.00039 0.00014 -0.00001 0.00137 0.00009 0.00012 -0.00002 0.00023 0.00970 0.00434 -0.00729 -0.01672 -0.00168 -0.02437 0.02667 -0.08654 0.00145 -0.04132 -0.03521 0.02925 0.02057 -0.04125 0.01763 0.01242 -0.01322 -0.06675 0.00032 0.06180 -0.06636 0.00246 0.02416 0.00434 0.02518 0.02066 -0.01484 -0.00119 -0.02788 -0.00512 -0.01410 0.00974 -0.07063 1.27241 -0.06971 0.01373 0.18981 0.08037 0.53214 0.22715 -0.32245 0.35809 0.27728 0.06076 -0.08625 0.10587 -0.66648 -0.09579 0.27642 0.13583 0.03834 0.07608 0.12349 -0.09822 -0.08669 0.18562 -0.40660 0.05300 -0.33705 -0.59455 0.04796 -0.18797 -0.01002 0.15267 0.08950 -0.32665 -0.16615 0.14207 0.14471 -0.11661 -0.11094 0.12276 -0.29082 0.04234 0.11332 0.04432 0.11797 -0.01266 0.02284 -0.00745 0.18235 -0.00848 -0.35802 -1.45762 0.57096 0.10705 -1.09816 -0.74708 0.08263 0.44979 0.23644 0.01758 0.29168 0.51340 -0.27408 0.29585 -0.02463 0.06830 0.13655 -0.51199 0.02578 0.10841 0.28943 0.34920 -0.02136 -0.00881 0.01827 0.01699 0.01224 -0.04571 -0.04389 -0.00221 0.00277 -0.00903 0.00252 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03593 0.95760 0.72863 1.06971 1.03394 0.33447 0.84565 0.81691 0.00965 0.03814 0.02939 1.13239 0.85935 0.95813 0.88209 1.12877 1.17649 1.13401 0.36479 0.40821 0.36172 1.13255 0.85916 0.97776 0.85206 1.15675 1.07017 1.14722 0.41426 0.24728 0.37733 1.17441 0.81405 0.75597 0.39279 0.86910 0.91533 0.79200 -0.11235 -0.21851 0.16372 1.17419 0.81417 0.72470 0.71260 0.86752 0.95920 0.88359 0.08863 0.24197 0.14441 1.17439 0.81404 0.75443 0.55470 0.90621 0.93133 0.77419 0.07262 0.15874 0.20113 1.17441 0.81405 0.75505 0.54753 0.90267 0.92201 0.78283 0.10200 0.16224 0.24426 1.17441 0.81409 0.75765 0.51591 0.90426 0.92011 0.78472 -0.03680 0.10936 0.21506 1.17441 0.81410 0.75771 0.51269 0.90689 0.92228 0.78031 -0.00752 0.10649 0.18251 1.17456 0.81403 0.74818 0.67103 0.77196 0.93263 0.81090 0.09067 0.07741 0.25812 1.17472 0.81396 0.81326 0.24035 0.78077 0.81434 0.81533 0.13111 0.06464 0.13756 0.50940 0.24464 0.50426 0.24326 0.51070 0.21916 0.51488 0.24429 0.51326 0.23571 0.51342 0.23534 0.47243 0.14823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.099959 -0.405963 -0.234547 0.453478 -0.610971 -0.341778 -0.407051 -0.158759 -0.149874 -0.349481 0.213976 0.245958 0.252479 0.270143 0.240831 0.251025 0.251243 0.379333 0.00000 -7.04181765e-01 -5.08265001e-01 -3.34657607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7899 -1.2919 -0.8506 2.3656 -77.1789 -78.2879 -77.5985 3.2716 -0.5470 0.3866 0.5096 -0.5995 0.0900 3.2716 -0.5470 0.3866 -221.2006 -19.4314 -21.5318 -40.7304 -13.4258 14.4997 -82.6742 -4.6001 -14.4497 8.4063 -3730.5113 -434.9748 -284.0319 111.0955 -220.7246 116.4839 -24.0656 -194.6787 -39.1020 -799.5665 -679.0906 -125.4139 -24.8194 -45.7382 39.2805 0 -470.3481678 8.896E-9 3.131E-6 0.3788443,-0.4457237,0.0668794,2.4323689,-0.4066666,0.28746 C01 [X(C8H7I1O2)] -0.7041818 -0.508265 -0.3346576 @ 0.000002209 -0.000000321 -0.000007957 0.000002032 -0.000000572 0.000005013 0.000001771 -0.000003620 0.000005955 -0.000000858 0.000002497 0.000002022 -0.000003134 -0.000003085 -0.000002535 0.000001485 0.000001592 0.000001436 -0.000000822 0.000000369 -0.000003369 0.000000300 -0.000000480 -0.000001677 0.000001355 0.000000165 -0.000005034 -0.000001364 -0.000000535 -0.000005140 -0.000001698 0.000001545 0.000007275 -0.000001245 0.000002434 0.000002527 -0.000001695 0.000003155 0.000004111 -0.000001028 -0.000000820 0.000003648 -0.000001352 0.000001473 -0.000003810 0.000001128 -0.000000715 -0.000001092 -0.000000057 0.000000964 -0.000007744 0.000002973 -0.000004046 0.000006373 254.9888699999999 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000137214 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.9888699999999 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6156.inp" -scrdir="/scratch/" chk=000137214-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 000137214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000054 0.057018 0.019788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.564856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.7663787446 125 287 125 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.994932 0.000000 7.461779 2.322394 0.000000 4.985751 3.429251 3.171642 0.000000 6.515696 2.414721 2.477174 1.530142 0.000000 4.436581 4.246878 3.199599 1.417915 2.564761 0.000000 4.435846 4.165147 4.456075 1.415227 2.554930 2.439294 0.000000 3.105751 5.459409 4.486754 2.461005 3.865996 1.412406 2.824328 0.000000 3.104153 5.399406 5.463713 2.463445 3.862885 2.828955 1.414737 2.456337 0.000000 2.155918 5.936366 5.462562 2.829846 4.359852 2.437753 2.435395 1.412450 1.410700 0.000000 7.239623 1.400347 1.250334 2.528581 1.521986 3.105951 3.639054 4.435175 4.829691 5.138158 0.000000 6.975733 2.422616 3.321059 2.176963 1.100428 3.470854 2.638505 4.637570 4.051517 4.854489 2.151447 0.000000 6.956809 3.183069 2.731133 2.168778 1.106248 2.866956 3.265005 4.195328 4.481429 4.838805 2.125624 1.790479 0.000000 5.276423 4.243125 2.630668 2.179812 2.770280 1.095571 3.433857 2.171900 3.924435 3.429217 2.939630 3.833013 2.825308 0.000000 5.272383 4.107303 4.911616 2.180509 2.759599 3.436534 1.096161 3.920440 2.169428 3.424730 3.887257 2.380641 3.513301 4.345394 0.000000 3.174252 6.234384 4.947284 3.449540 4.739861 2.176361 3.917970 1.093652 3.448411 2.183435 5.138580 5.603725 4.954685 2.498389 5.014085 0.000000 3.174783 6.139269 6.457241 3.451401 4.733511 3.922595 2.179441 3.449613 1.093653 2.183317 5.733026 4.727752 5.378669 5.018068 2.494750 4.355922 0.000000 8.569843 0.996489 2.401364 4.212461 3.283362 4.823259 5.009503 6.001988 6.157395 6.574650 1.969784 3.408891 3.964193 4.673357 5.021403 6.669679 6.914711 0.000000 C8H7IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18IOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 2.6000444 0.2145554 0.2063000 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= 3160 NPrTT= 15990 LenC2= 3041 LenP2D= 10928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.33D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.143358533377 -470.096889795916 0.046468737460 -470.255410174414 -0.158520378498 -470.261344278248 -0.005934103835 -470.344214401770 -0.082870123522 -470.348035237086 -0.003820835316 -470.348234905031 -0.000199667944 -470.348283807698 -0.000048902667 -470.348287583901 -0.000003776203 -470.348287967030 -0.000000383129 -470.348288006599 -0.000000039569 -470.348288015842 -0.000000009242 -470.348288016454 -0.000000000613 -470.348288016508 -0.000000000053 -470.348288016516 -0.000000000009 -470.348288017 15 4.601392162432e+02 -2.140218840122e+03 6.859649571176e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 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=32050241. 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= 7875 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.88D-15 1.75D-09 XBig12= 3.10D+02 7.91D+00. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 7.49D+01 2.39D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 3.91D-01 2.02D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 2.72D-04 2.09D-03. 44 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 5.33D-08 3.64D-05. 6 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 4.91D-12 3.13D-07. 1 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 1.03D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.837 4.628 99.552 -7.054 4.377 55.035 292.228 11.348 219.424 -20.706 17.279 85.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551S 2017-07-12T03:46:56.000+02:00 -18.82371 -18.77903 -10.05199 -9.96200 -9.93882 -9.93452 -9.92763 -9.92650 -9.92545 -9.92086 -1.02910 -0.94909 -0.80238 -0.74024 -0.69467 -0.68179 -0.62944 -0.57337 -0.56869 -0.53600 -0.46974 -0.45752 -0.42962 -0.42431 -0.41906 -0.40614 -0.39320 -0.37068 -0.35922 -0.35050 -0.34085 -0.32117 -0.31175 -0.28806 -0.26630 -0.24588 -0.24292 -0.23884 -0.21582 -0.07045 -0.06931 -0.05621 -0.04992 0.02827 0.03793 0.04496 0.04952 0.07689 0.09304 0.10226 0.11219 0.13684 0.14910 0.15347 0.15535 0.15987 0.17562 0.19772 0.20530 0.23074 0.25756 0.27083 0.27824 0.29432 0.30170 0.31771 0.32529 0.34222 0.35014 0.35188 0.36675 0.37250 0.38575 0.40250 0.40772 0.41920 0.42934 0.43377 0.45425 0.46098 0.47056 0.47547 0.50564 0.52949 0.58476 0.60622 0.61603 0.63100 0.64688 0.66139 0.69887 0.73590 0.76077 0.77656 0.79051 0.81390 0.87191 0.87583 0.91687 0.92659 0.93288 0.95508 0.97472 1.02565 1.05278 1.07141 1.10669 1.16757 1.22066 1.28603 1.31624 1.43223 1.56944 1.64282 12.84279 22.25826 22.40568 22.51421 22.55013 22.60478 22.63906 22.67191 22.76078 41.43292 41.50515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.099873 -0.405975 -0.234548 0.453393 -0.610958 -0.341894 -0.406913 -0.158825 -0.149932 -0.349250 0.214017 0.245970 0.252462 0.270167 0.240801 0.251025 0.251257 0.379332 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C C C C C C 0.099873 -0.026643 -0.234548 0.453393 -0.112527 -0.071727 -0.166113 0.092200 0.101325 -0.349250 0.214017 0.00000 7.06393429e-01 6.03435385e-01 -5.09065226e-02 1.79836580e+02 4.62816326e+00 9.95518928e+01 -7.05396769e+00 4.37688131e+00 5.50347135e+01 0.0005 0.0007 0.0008 1.0276 4.8794 9.8943 22.5830 33.5269 61.7655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4481 33.4663 61.7594 123.7352 177.6733 231.3454 295.3078 323.9184 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