Gaussian 09 GINC-KIMIK2109 CBGUSER 000146351 EM64L-G09RevD.01 21-Jul-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 566.0195399999999 0 1 AuxInfo=1/0/N:15,20,17,23,14,13,19,11,18,16,22,12,21,24,1,2,6,7,8,9,10,4,5,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1/rA:34IISOOOO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17209.inp" -scrdir="/scratch/" chk=000146351.chk nprocshared=8 mem=21GB #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 000146351 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 34 127 127 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 4 5 6 6 7 8 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 23 16 22 5 8 9 10 12 18 21 24 33 24 34 13 14 15 16 17 24 25 26 16 27 17 28 29 19 20 22 30 23 31 22 23 32 2.0903 2.0899 1.6431 1.6324 1.4514 1.4515 1.3634 1.3837 1.3635 1.3591 0.981 1.2234 0.9859 1.4914 1.3948 1.3949 1.3948 1.395 1.516 1.0968 1.0969 1.3948 1.0879 1.3948 1.0868 1.0869 1.3837 1.3838 1.3947 1.0865 1.3947 1.0859 1.3948 1.3951 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 8 8 9 12 3 24 3 13 13 14 4 4 16 11 11 11 24 24 25 11 11 16 11 11 17 1 1 12 12 12 15 4 4 19 18 18 22 18 18 23 5 5 22 2 2 19 20 20 21 6 6 7 3 3 3 3 3 3 4 5 6 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 18 21 33 34 14 15 15 16 17 17 24 25 26 25 26 26 16 27 27 17 28 28 12 14 14 15 29 29 19 20 20 22 30 30 23 31 31 22 23 23 19 21 21 21 32 32 7 13 13 103.8747 109.0362 107.5947 107.901 107.3586 119.9246 117.6083 118.8998 111.8637 115.2744 120.0371 119.9643 119.9986 121.8642 118.136 119.9998 113.4924 109.9021 109.7749 108.103 108.1801 107.1747 120.0036 119.4074 120.5889 119.9987 120.7173 119.284 121.5024 118.4963 120.0014 119.998 121.1065 118.8917 119.2309 119.1538 121.6153 119.1934 121.0174 119.7796 119.1964 120.8584 119.9428 121.8469 118.1565 119.9966 118.4927 121.504 120.0033 119.995 117.8663 122.0848 122.9718 111.8769 125.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 9 10 5 9 10 18 18 12 12 3 3 33 33 14 14 14 15 15 15 13 13 15 15 13 13 14 14 4 4 17 17 4 4 16 16 11 11 25 25 26 26 11 11 27 27 11 11 28 28 4 4 20 20 4 4 19 19 18 18 30 30 18 18 31 31 5 5 23 23 5 5 22 22 3 3 3 3 3 3 4 4 4 4 5 5 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 5 5 8 8 8 12 12 18 18 21 21 24 24 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 21 21 21 34 34 34 16 17 19 20 22 23 7 13 24 25 26 24 25 26 16 27 16 27 17 28 17 28 1 14 1 14 15 29 15 29 6 7 6 7 6 7 1 12 1 12 12 29 12 29 22 30 22 30 23 31 23 31 2 21 2 21 21 32 21 32 2 19 2 19 20 32 20 32 -174.8414 -59.997 71.5347 -46.6601 -162.3085 67.133 120.0011 -60.0508 -45.0284 135.0048 119.9951 -60.0039 0.0233 179.9653 -90.0009 148.8216 31.1835 89.9841 -31.1934 -148.8315 179.9774 0.1227 -0.0076 -179.8623 -179.9836 0.0518 0.0014 -179.9631 -0.0426 179.9586 -179.9898 0.0114 -179.9667 -0.6853 -0.0176 179.2639 177.7059 -2.3536 -60.1125 119.828 55.6311 -124.4284 -179.9976 0.0012 -0.1447 179.8542 0.0112 -179.2861 179.9762 0.6789 -179.9747 -1.1076 -0.0088 178.8583 179.9744 0.5385 0.0084 -179.4274 -179.9564 -0.0003 1.1622 -178.8817 0.001 -177.3853 179.4421 2.0558 -0.0348 -179.9896 179.9642 0.0095 179.9893 -2.738 -0.0098 177.263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 13861 NPrTT= 69881 LenC2= 11178 LenP2D= 34971. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 4.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00276 0.00568 0.01316 0.01528 0.01687 0.02036 0.02080 0.02143 0.02154 0.02157 0.02160 0.02162 0.02167 0.02168 0.02172 0.02182 0.02209 0.02216 0.02225 0.02230 0.02233 0.02275 0.02310 0.02405 0.03209 0.03794 0.04203 0.05021 0.06476 0.08407 0.10340 0.12706 0.13957 0.14335 0.14489 0.14918 0.15705 0.15787 0.15944 0.16001 0.16019 0.16029 0.16132 0.16142 0.17166 0.18782 0.20368 0.21855 0.22354 0.23164 0.23363 0.23557 0.23893 0.24606 0.24751 0.24930 0.25006 0.25025 0.25137 0.25406 0.25763 0.28401 0.31052 0.31794 0.34004 0.34039 0.34502 0.34948 0.35092 0.35206 0.35327 0.35371 0.35499 0.35859 0.41201 0.42614 0.42888 0.42980 0.43749 0.46176 0.46495 0.46522 0.46714 0.46723 0.47990 0.49355 0.49966 0.50697 0.51204 0.51446 0.53016 0.54848 0.61259 0.94040 0.94818 RFO step: Lambda=-2.79751905D-08. 1 2 0.00133074 0.00000099 0.00000060 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4.04027 4.01480 4.33196 3.49405 3.05948 3.07906 2.68549 2.63460 2.50679 2.64515 1.88226 2.35821 1.89690 2.87068 2.67675 2.68123 2.66837 2.67135 2.88439 2.09738 2.08349 2.66916 2.06856 2.65853 2.06594 2.06889 2.69063 2.69135 2.64557 2.06489 2.62940 2.06560 2.74861 2.73808 2.06636 1.47023 2.29704 1.77521 1.83609 1.91708 2.05965 2.12915 2.00882 1.91280 1.79905 2.08531 2.12035 2.07721 2.06370 2.11227 2.10202 1.99922 1.92560 1.94748 1.84967 1.88600 1.84725 2.10901 2.09223 2.08195 2.10351 2.09422 2.08543 2.10065 2.09949 2.08304 2.09145 2.08574 2.10587 2.15213 2.00539 2.12506 2.07407 2.10034 2.10872 2.07977 2.07290 2.13047 2.12781 2.10470 2.05059 2.09921 2.06751 2.11644 2.11990 2.11741 2.04582 2.13703 1.91658 2.22922 2.53589 -1.91054 0.63148 -0.15103 -2.44827 1.60125 2.28038 -0.97012 -0.27309 2.90560 1.88015 -1.27568 -0.01587 3.09922 -2.20231 1.99578 -0.05253 0.96623 -1.11886 3.11601 -3.12088 0.02386 -0.00557 3.13917 3.11606 -0.03417 0.00130 3.13426 -0.09604 3.04745 -3.12939 0.01410 -3.04868 0.07602 -0.01838 3.10632 2.76858 -0.40129 -1.38751 1.72580 0.58608 -2.58379 3.14142 -0.00207 -0.00331 3.13639 0.01058 -3.11392 -3.12242 0.03626 -3.11270 0.01764 -0.01068 3.11966 3.11035 -0.04142 0.00522 3.13663 -3.12216 0.02648 0.03074 -3.10380 -0.01561 3.11464 3.13651 -0.01642 -0.04281 3.09186 3.11260 -0.03592 -3.09762 0.05487 0.03036 -3.10034 0.00000 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00036 -0.00014 -0.00007 -0.00004 0.00005 0.00006 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00006 -0.00007 -0.00001 0.00001 0.00007 -0.00004 -0.00009 0.00001 0.00003 -0.00006 0.00046 0.00002 0.00017 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00005 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00093 0.00082 0.00092 0.00028 0.00022 0.00024 -0.00031 -0.00030 0.00017 0.00018 0.00021 0.00013 -0.00004 -0.00002 0.00008 0.00009 0.00009 0.00005 0.00007 0.00006 -0.00005 -0.00004 -0.00003 -0.00001 0.00013 0.00002 0.00011 -0.00001 -0.00003 0.00010 -0.00003 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00059 -0.00056 -0.00060 -0.00057 -0.00060 -0.00058 0.00006 -0.00008 0.00004 -0.00009 -0.00009 -0.00009 0.00003 0.00002 0.00002 0.00006 0.00001 0.00005 -0.00009 -0.00005 -0.00008 -0.00004 0.00010 0.00010 0.00006 0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00021 -0.00022 -0.00014 -0.00015 0.00014 0.00017 0.00007 0.00010 -0.00003 -0.00003 -0.00010 0.00010 0.00002 0.00001 0.00005 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00019 0.00011 -0.00001 0.00010 0.00003 -0.00006 -0.00007 0.00014 -0.00001 -0.00015 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00006 -0.00003 0.00001 0.00000 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00046 0.00044 0.00046 0.00022 0.00015 0.00014 -0.00033 -0.00035 0.00012 0.00008 -0.00014 -0.00007 -0.00004 -0.00006 0.00018 0.00025 0.00021 0.00017 0.00024 0.00020 -0.00004 -0.00004 -0.00003 -0.00004 -0.00008 0.00007 -0.00009 0.00007 0.00012 -0.00012 0.00015 -0.00010 0.00001 0.00003 -0.00002 0.00000 -0.00055 -0.00057 -0.00063 -0.00065 -0.00056 -0.00059 -0.00012 0.00012 -0.00011 0.00013 0.00011 0.00009 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0.00126 0.00138 0.00050 0.00037 0.00038 -0.00063 -0.00065 0.00029 0.00026 0.00007 0.00006 -0.00008 -0.00008 0.00026 0.00034 0.00030 0.00022 0.00031 0.00027 -0.00009 -0.00008 -0.00006 -0.00005 0.00005 0.00009 0.00002 0.00006 0.00009 -0.00002 0.00011 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00114 -0.00114 -0.00122 -0.00122 -0.00117 -0.00116 -0.00007 0.00004 -0.00007 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00009 0.00014 0.00012 0.00017 -0.00012 -0.00006 -0.00015 -0.00009 0.00009 0.00009 0.00004 0.00004 -0.00003 -0.00001 -0.00009 -0.00007 -0.00027 -0.00027 -0.00026 -0.00026 0.00023 0.00022 0.00022 0.00021 4.04025 4.01476 4.33150 3.49401 3.05943 3.07903 2.68559 2.63469 2.50680 2.64515 1.88226 2.35822 1.89688 2.87068 2.67674 2.68124 2.66833 2.67135 2.88438 2.09738 2.08347 2.66917 2.06856 2.65852 2.06593 2.06889 2.69065 2.69131 2.64555 2.06489 2.62943 2.06560 2.74865 2.73801 2.06635 1.47006 2.29721 1.77516 1.83610 1.91712 2.05961 2.12902 2.00943 1.91281 1.79907 2.08530 2.12034 2.07723 2.06374 2.11221 2.10204 1.99918 1.92557 1.94750 1.84964 1.88604 1.84729 2.10899 2.09224 2.08194 2.10350 2.09417 2.08549 2.10067 2.09949 2.08303 2.09145 2.08572 2.10590 2.15211 2.00537 2.12509 2.07405 2.10032 2.10876 2.07976 2.07290 2.13048 2.12778 2.10467 2.05065 2.09925 2.06751 2.11640 2.11987 2.11746 2.04580 2.13701 1.91664 2.22917 2.53728 -1.90927 0.63285 -0.15053 -2.44790 1.60164 2.27975 -0.97077 -0.27280 2.90586 1.88022 -1.27562 -0.01595 3.09914 -2.20205 1.99612 -0.05223 0.96646 -1.11855 3.11628 -3.12097 0.02378 -0.00563 3.13912 3.11611 -0.03407 0.00132 3.13432 -0.09596 3.04742 -3.12928 0.01410 -3.04870 0.07603 -0.01842 3.10631 2.76744 -0.40242 -1.38874 1.72458 0.58491 -2.58495 3.14135 -0.00203 -0.00338 3.13643 0.01060 -3.11393 -3.12244 0.03622 -3.11261 0.01778 -0.01056 3.11983 3.11023 -0.04148 0.00507 3.13654 -3.12206 0.02657 0.03079 -3.10376 -0.01564 3.11463 3.13642 -0.01650 -0.04308 3.09159 3.11234 -0.03617 -3.09738 0.05509 0.03058 -3.10014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.006521 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.875834e-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 R32 R33 R34 R35 1 2 3 3 3 3 4 4 5 6 6 7 8 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 23 16 22 5 8 9 10 12 18 21 24 33 24 34 13 14 15 16 17 24 25 26 16 27 17 28 29 19 20 22 30 23 31 22 23 32 2.138 2.1245 2.2924 1.849 1.619 1.6294 1.4211 1.3942 1.3265 1.3998 0.996 1.2479 1.0038 1.5191 1.4165 1.4188 1.412 1.4136 1.5264 1.1099 1.1025 1.4125 1.0946 1.4068 1.0932 1.0948 1.4238 1.4242 1.4 1.0927 1.3914 1.0931 1.4545 1.4489 1.0935 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 8 8 9 12 3 24 3 13 13 14 4 4 16 11 11 11 24 24 25 11 11 16 11 11 17 1 1 12 12 12 15 4 4 19 18 18 22 18 18 23 5 5 22 2 2 19 20 20 21 6 6 7 3 3 3 3 3 3 4 5 6 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 18 21 33 34 14 15 15 16 17 17 24 25 26 25 26 26 16 27 27 17 28 28 12 14 14 15 29 29 19 20 20 22 30 30 23 31 31 22 23 23 19 21 21 21 32 32 7 13 13 84.2382 131.6104 101.7121 105.2002 109.8405 118.009 121.9915 115.0971 109.5955 103.0781 119.4794 121.4873 119.0156 118.2415 121.0241 120.4367 114.5467 110.3287 111.5826 105.978 108.0598 105.8398 120.8372 119.8757 119.2868 120.5224 119.9897 119.4861 120.3586 120.2921 119.3492 119.8314 119.5039 120.6575 123.3078 114.9003 121.7567 118.8356 120.3407 120.8206 119.1621 118.7682 122.067 121.9147 120.5903 117.4902 120.276 118.4595 121.2633 121.4615 121.3187 117.2167 122.4431 109.812 127.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 9 10 5 9 10 18 18 12 12 3 3 33 33 14 14 14 15 15 15 13 13 15 15 13 13 14 14 4 4 17 17 4 4 16 16 11 11 25 25 26 26 11 11 27 27 11 11 28 28 4 4 20 20 4 4 19 19 18 18 30 30 18 18 31 31 5 5 23 23 5 5 22 3 3 3 3 3 3 4 4 4 4 5 5 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 5 5 8 8 8 12 12 18 18 21 21 24 24 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 21 21 21 34 34 34 16 17 19 20 22 23 7 13 24 25 26 24 25 26 16 27 16 27 17 28 17 28 1 14 1 14 15 29 15 29 6 7 6 7 6 7 1 12 1 12 12 29 12 29 22 30 22 30 23 31 23 31 2 21 2 21 21 32 21 32 2 19 2 19 20 32 20 145.2958 -109.4657 36.181 -8.6533 -140.2755 91.745 130.6564 -55.5837 -15.6469 166.4786 107.7245 -73.0911 -0.9092 177.5723 -126.1831 114.3499 -3.01 55.3612 -64.1058 178.5343 -178.8135 1.3671 -0.3194 179.8612 178.537 -1.9575 0.0743 179.5797 -5.5029 174.6058 -179.301 0.8078 -174.6767 4.3555 -1.0531 177.9791 158.6281 -22.992 -79.4987 98.8811 33.5799 -148.0403 179.99 -0.1187 -0.1895 179.7018 0.6062 -178.4147 -178.9018 2.0774 -178.3445 1.0108 -0.6118 178.7435 178.21 -2.3732 0.299 179.7158 -178.8864 1.5174 1.7615 -177.8347 -0.8946 178.4557 179.7087 -0.941 -2.4527 177.1506 178.3387 -2.058 -177.4803 3.1439 1.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.0195399999999 AuxInfo=1/0/N:15,20,17,23,14,13,19,11,18,16,22,12,21,24,1,2,6,7,8,9,10,4,5,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1/rA:34IISOOOO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619286 0.000000 9.137945 4.427579 0.000000 3.266982 5.392655 6.454637 0.000000 7.881248 3.266501 1.643094 5.513806 0.000000 7.322379 8.746924 11.341265 7.725576 10.830566 0.000000 6.012651 6.479887 9.300417 6.117433 8.688849 2.270176 0.000000 10.425739 5.017071 1.632411 7.938655 2.578936 12.542502 10.447829 0.000000 9.120545 4.288697 1.451401 6.434380 2.522300 10.361540 8.394814 2.495565 0.000000 9.459515 5.613527 1.451464 6.552365 2.499666 12.084891 10.133767 2.487034 2.512999 0.000000 4.337862 6.894801 8.944187 4.152620 8.287312 3.709121 2.839194 10.365483 8.268695 9.407569 0.000000 3.059671 5.600730 7.119520 1.363402 6.269786 6.387925 4.897382 8.606091 6.835497 7.372997 2.789703 0.000000 5.501141 7.909607 10.101604 5.643996 9.526677 2.383459 2.435287 11.474307 9.290706 10.636210 1.491445 4.281148 0.000000 3.016058 6.713940 9.104487 3.674826 8.221281 4.517036 3.484902 10.498271 8.619755 9.555568 1.394838 2.415861 2.500528 0.000000 4.879593 6.474224 7.902484 3.645702 7.421919 4.542740 3.455457 9.379937 7.184589 8.283968 1.394916 2.416011 2.499679 2.415981 0.000000 2.090272 6.082129 8.260563 2.410835 7.273616 5.824689 4.483954 9.670844 7.967245 8.616209 2.415925 1.394795 3.782095 1.394782 2.789733 0.000000 4.368399 5.816515 6.913376 2.366123 6.356199 5.844707 4.461198 8.443656 6.387141 7.180126 2.415976 1.394967 3.781557 2.789694 1.394831 2.416002 0.000000 4.221328 4.321372 5.117327 1.383676 4.130195 8.264113 6.414336 6.570519 5.185949 5.297472 4.937161 2.349879 6.390466 4.615008 4.245673 3.445580 2.932449 0.000000 4.369048 3.015640 4.836486 2.387247 3.674846 7.870098 5.811853 6.128564 4.791580 5.386260 4.952710 2.845717 6.300470 4.629900 4.405373 3.636042 3.345495 1.383665 0.000000 5.405683 4.879147 4.425285 2.386431 3.645901 9.421697 7.606039 5.925944 4.730444 4.278126 6.073285 3.495614 7.513533 5.870983 5.193043 4.704931 3.825602 1.383810 2.415970 0.000000 6.603126 3.059407 2.593170 4.150798 1.363546 9.850507 7.752159 3.867803 3.061486 3.131313 7.080804 4.933372 8.385076 6.955813 6.244380 5.956858 5.108159 2.767122 2.415888 2.415917 0.000000 5.661442 2.089915 3.681069 3.658762 2.410805 8.740213 6.580172 4.827835 3.754505 4.447199 6.122328 4.189350 7.383702 5.920834 5.472084 5.009056 4.469727 2.396331 1.394733 2.789644 1.394847 0.000000 6.494990 4.368180 3.121284 3.658216 2.366586 10.159835 8.208164 4.567972 3.676261 3.011369 7.059651 4.655309 8.442557 6.934626 6.124074 5.831499 4.839567 2.396435 2.789745 1.394664 1.395066 2.416094 0.000000 6.172389 7.546727 10.119394 6.400993 9.550716 1.359100 1.223411 11.356498 9.209647 10.839998 2.515013 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4.614564 4.658737 12.253019 12.024916 10.748786 2.179292 3.427267 2.735018 1.094634 3.437727 2.169316 3.915147 5.714551 5.938159 6.925104 8.316389 7.293578 8.108407 3.927805 3.449699 2.363393 0.000000 6.060068 6.675231 9.100935 4.628213 8.324345 4.316630 2.611848 10.696550 9.557851 8.768361 2.181507 3.428659 2.780925 3.436805 1.093247 3.922051 2.165278 5.175158 4.971163 6.412057 7.195706 6.071044 7.293202 2.961248 2.897231 3.847869 4.346005 0.000000 5.271914 5.238615 6.880001 2.699509 6.120419 6.586735 4.762465 8.419250 7.565322 6.411267 3.448911 2.172854 4.740152 3.915044 2.179108 3.439112 1.094809 2.929502 2.975199 4.011707 4.934654 4.057153 4.865809 5.192515 4.993774 5.609774 5.009614 2.503445 0.000000 4.787895 3.160969 6.115311 2.750418 4.598624 7.203353 5.362867 7.313072 6.942964 6.188579 4.405915 2.661820 5.728263 4.351161 3.688387 3.584924 2.743672 2.189297 1.092692 3.473733 3.482445 2.172885 3.943971 5.913922 6.430490 6.335997 5.257012 4.254497 2.734363 0.000000 4.960346 6.065200 5.626905 2.556102 4.585090 10.392476 8.859770 6.411329 7.051741 4.752827 6.757807 3.955975 8.268348 6.235661 6.093441 4.894557 4.714445 2.172919 3.462912 1.093070 3.480953 3.940844 2.178484 9.080566 8.620302 8.764016 7.041191 6.815117 4.460869 4.355022 0.000000 7.019358 5.271335 3.495922 4.544972 2.630210 11.959331 10.137010 3.924505 5.081263 2.882850 8.576564 5.837503 10.073565 8.205361 7.724729 6.906581 6.330782 3.432874 3.944377 2.171045 2.178144 3.461826 1.093468 10.609600 10.509304 10.658731 9.062466 8.274184 5.805151 5.036946 2.540183 0.000000 8.393330 9.456149 13.084748 8.500216 11.978962 0.996047 2.406052 14.555507 13.386430 13.092617 4.495799 7.108710 3.271520 5.475513 5.082137 6.721349 6.398785 9.103834 8.581549 10.505114 10.963258 9.587013 11.333817 1.971447 3.629203 3.423241 5.484534 4.760975 7.051440 7.543734 10.988787 12.404041 0.000000 9.867609 5.256507 2.294830 7.505780 2.270747 13.993915 11.951384 1.003794 3.464085 3.210701 11.068616 8.585016 12.476502 10.851253 10.121930 9.669347 8.845960 6.162628 5.919987 5.320097 3.444688 4.699572 3.929910 12.673615 13.018217 13.119602 11.717727 10.487868 8.200117 6.857679 5.955946 3.462008 14.239023 0.000000 0.1549923 0.0553016 0.0461128 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= 253 254 254 254 254 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13861 NPrTT= 69881 LenC2= 10771 LenP2D= 33441. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 5.26D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1484.56563426447 -1483.89073507706 0.674899187408 -1482.85948055226 1.031254524798 -1485.03117146683 -2.171690914573 -1485.19198665686 -0.160815190025 -1485.28261450595 -0.090627849088 -1485.30156345116 -0.018948945211 -1485.30452536119 -0.002961910031 -1485.30490470325 -0.000379342063 -1485.30494630245 -0.000041599198 -1485.30496288107 -0.000016578622 -1485.30496886265 -0.000005981575 -1485.30497078044 -0.000001917792 -1485.30497105123 -0.000000270794 -1485.30497109429 -0.000000043054 -1485.30497110165 -0.000000007361 -1485.30497110263 -0.000000000977 -1485.30497110276 -0.000000000132 -1485.30497110280 -0.000000000044 -1485.30497110 19 1.466230747077e+03 -7.601986125969e+03 2.589471870233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441623. IVT= 241098 IEndB= 241098 NGot= 2818572288 MDV= 2149081786 LenX= 2149081786 LenY= 2149008445 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.76065976e-01 2.70496273e-01 1.32224220e-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 31 32 33 34 53 53 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003025063 0.013461286 0.011106486 0.002382659 -0.011032380 0.011535746 0.014975580 -0.010412313 0.033616135 0.012399761 0.037351206 -0.002620513 0.009108285 0.021945928 0.085448742 -0.028079677 -0.003568708 -0.011955446 0.030395522 -0.013111238 0.025111257 0.046509089 -0.032422110 0.042427465 -0.092995598 -0.118076976 -0.039709971 0.058858235 0.106645727 -0.114779339 -0.006626955 -0.006315137 -0.001261100 -0.011348924 -0.013483298 -0.002403336 -0.009384355 -0.000472542 -0.002257095 -0.005829711 0.001309776 0.002028259 0.006997907 -0.001467838 -0.005814209 -0.004392317 0.003839506 0.004367141 -0.003165726 -0.011451896 -0.010530351 -0.006037357 0.001029984 -0.003569025 -0.000309304 -0.010566791 0.015793265 0.011201955 0.009303851 -0.011132207 -0.020034700 0.015981955 -0.011656188 -0.004195165 -0.005706882 0.006163835 -0.002629168 0.016643632 -0.006916727 -0.000141438 0.019471468 -0.013957367 -0.004299013 -0.002870609 -0.004560123 -0.007277021 -0.000209507 -0.000320424 -0.002683034 0.001659383 0.003123398 -0.001125279 -0.004490542 -0.003694395 0.006572471 0.002043364 -0.000978038 -0.004335980 -0.000380307 0.001000814 -0.002420744 0.003528683 -0.003247276 0.006968572 -0.003162243 -0.001687095 0.001778832 -0.008996674 0.007167792 0.006137534 0.003982241 0.004159887 0.118076976 0.027170848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.41449629269 -1485.41451391268 -0.000017619994 -1485.41446945175 0.000044460935 -1485.41451156922 -0.000042117470 -1485.41451301819 -0.000001448976 -1485.41451474929 -0.000001731100 -1485.41451506751 -0.000000318218 -1485.41451508046 -0.000000012944 -1485.41451508061 -0.000000000149 -1485.41451508075 -0.000000000140 -1485.41451508068 0.000000000067 -1485.41451508 11 1.463587229832e+03 -7.360239141660e+03 2.471029539286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441623. IVT= 241098 IEndB= 241098 NGot= 2818572288 MDV= 2149081786 LenX= 2149081786 LenY= 2149008445 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.47040 0.14029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I I S O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.153497 0.210956 1.080347 -0.265796 -0.335669 -0.408283 -0.221472 -0.566683 -0.477615 -0.500371 0.496720 0.478246 -0.642758 -0.376162 -0.318172 -0.550321 -0.338871 0.363707 -0.248918 -0.347509 0.383781 -0.522674 -0.224771 0.206361 0.271081 0.268848 0.258431 0.264803 0.280886 0.299984 0.275074 0.279156 0.384855 0.389313 0.00000 -4.45238081e+00 1.12148456e+00 5.90156359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3168 2.8505 1.5000 11.7663 -201.9461 -173.4072 -175.4736 30.0611 15.0212 -2.4064 -18.3371 10.2018 8.1354 30.0611 15.0212 -2.4064 -760.5243 16.8167 -75.9019 -120.0092 83.7367 58.2796 -88.7110 -12.7852 3.8779 -17.2684 -19032.0626 -3945.9868 -1363.9105 2265.1427 469.7384 1070.1582 -43.9015 65.6971 -20.8889 -3421.6273 -3098.3852 -836.4768 -116.5257 -30.7002 284.5063 0 -1485.4145151 7.629E-9 1.539E-5 -13.633218,7.5847591,6.0484589,22.3496942,11.1679266,-1.7891318 C01 [X(C14H10I2O7S1)] -4.4523808 1.1214846 0.5901564 @ -0.000001666 -0.000000327 -0.000011145 -0.000000109 0.000009159 -0.000000878 -0.000052494 -0.000042896 -0.000027022 0.000008624 0.000037452 -0.000023845 0.000013991 0.000022453 -0.000033773 -0.000007638 -0.000001362 0.000015282 -0.000002469 0.000001711 0.000005552 0.000054614 0.000034141 0.000027336 -0.000008423 0.000021670 -0.000005785 0.000005105 -0.000023890 0.000027835 0.000004991 0.000002543 0.000001494 -0.000044794 -0.000025265 0.000007624 -0.000011358 -0.000000413 0.000009324 -0.000005920 -0.000002277 -0.000001065 0.000003771 -0.000005704 0.000000185 0.000018012 0.000003732 0.000002593 0.000005689 0.000007170 -0.000001958 0.000035316 -0.000017702 0.000010328 -0.000004139 0.000005839 0.000000389 -0.000018659 0.000001380 -0.000007450 -0.000012048 0.000016162 -0.000000805 0.000001745 -0.000013131 0.000007590 0.000014345 -0.000019002 0.000007371 0.000010472 0.000006832 -0.000001419 0.000005256 -0.000006446 0.000000319 0.000001951 0.000000974 -0.000004284 0.000000715 0.000002633 -0.000003792 -0.000004623 -0.000001381 0.000003096 -0.000000920 -0.000003237 0.000001795 0.000000373 0.000001393 -0.000002353 0.000001178 -0.000003515 -0.000006412 -0.000000293 -0.000003860 -0.000008031 -0.000000294 0.000001931 0.000007670 -0.000010302 -0.000006768 0.000004235 566.0195399999999 AuxInfo=1/0/N:15,20,23,17,14,13,19,11,18,22,16,21,12,24,2,1,5,6,7,4;8,9,10,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1;2.1,3.1,4.3/rA:34IIS3OO1OO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000146351 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H10I2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 566.0195399999999 0 1 AuxInfo=1/0/N:15,20,23,17,14,13,19,11,18,22,16,21,12,24,2,1,5,6,7,4;8,9,10,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1;2.1,3.1,4.3/rA:34IIS3OO1OO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21477.inp" -scrdir="/scratch/" chk=000146351-Freq.chk nprocshared=8 mem=21GB #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 000146351 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 34 127 127 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000043 0.077950 0.025376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.828179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.2078780480 270 618 270 90 90 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.0195399999999 AuxInfo=1/0/N:15,20,23,17,14,13,19,11,18,22,16,21,12,24,2,1,5,6,7,4;8,9,10,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1;2.1,3.1,4.3/rA:34IIS3OO1OO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.645520 0.000000 9.734425 4.632466 0.000000 3.223426 5.555442 6.888380 0.000000 7.998309 3.254478 2.292375 5.557441 0.000000 7.613526 9.396239 12.880632 7.874729 11.729203 0.000000 7.079730 7.320021 10.715137 6.478102 9.706019 2.321795 0.000000 10.536658 5.615339 1.848973 7.982434 2.796900 14.337246 12.226688 0.000000 10.976609 5.035780 1.619010 8.049220 3.578455 13.288227 11.031133 2.758557 0.000000 9.306638 5.523962 1.629371 6.328410 3.070219 12.790920 10.698239 2.849310 2.784543 0.000000 4.441487 7.311783 10.066118 4.248202 8.864666 3.736237 2.984081 11.454138 10.780853 9.723945 0.000000 3.101067 5.790188 7.797465 1.421100 6.492409 6.461908 5.155156 9.028416 8.784724 7.339901 2.830665 0.000000 5.619997 8.435584 11.404623 5.765781 10.249147 2.395276 2.493580 12.839683 12.012085 11.103233 1.519096 4.349448 0.000000 3.100429 7.418952 10.115252 3.723254 8.694422 4.663728 4.189585 11.338910 11.010113 9.748555 1.416474 2.438025 2.536111 0.000000 4.966871 6.461937 8.927235 3.745821 7.939683 4.501376 3.033572 10.418472 9.557133 8.563433 1.418845 2.440507 2.563650 2.443190 0.000000 2.138021 6.722569 9.067445 2.431548 7.583437 5.972947 5.142704 10.192902 10.093555 8.651614 2.460195 1.412038 3.842843 1.412457 2.828854 0.000000 4.436400 5.649990 7.719642 2.467508 6.707340 5.840977 4.245603 9.159776 8.483444 7.289220 2.453532 1.413617 3.853778 2.820526 1.406834 2.452455 0.000000 4.265072 4.412462 5.570532 1.394170 4.167749 8.596016 6.933947 6.641636 6.758707 5.163613 5.175945 2.462225 6.677863 4.810620 4.456325 3.585961 3.096567 0.000000 4.946464 3.077773 5.246510 2.480139 3.701270 8.208775 6.363524 6.388795 6.236382 5.235051 5.186875 2.947062 6.592091 5.020917 4.394318 4.023651 3.209511 1.423818 0.000000 5.049697 4.972881 4.918460 2.375725 3.680266 9.984287 8.313044 5.798117 6.301538 4.291810 6.487868 3.700472 7.999717 6.063336 5.738851 4.759616 4.341189 1.424200 2.487996 0.000000 6.765798 3.094253 3.097467 4.232540 1.326534 10.645664 8.690735 3.947998 4.395872 3.323216 7.630367 5.183301 9.049256 7.423447 6.736067 6.288482 5.462492 2.841717 2.487777 2.477887 0.000000 6.167963 2.124542 4.099488 3.731524 2.432139 9.311462 7.340569 5.161223 5.071207 4.419121 6.502176 4.339945 7.855764 6.393998 5.633760 5.410005 4.487923 2.431031 1.399973 2.848669 1.454504 0.000000 6.242235 4.446700 3.684787 3.657716 2.411504 10.901205 9.076360 4.422811 5.163329 3.263838 7.573435 4.876598 9.061822 7.233133 6.729580 5.969645 5.351065 2.428094 2.851599 1.391419 1.448931 2.482054 0.000000 6.710214 8.201492 11.523438 6.594822 10.416826 1.399754 1.247909 12.998836 11.957991 11.400291 2.562016 5.191971 1.526353 3.686949 3.139861 4.881703 4.475405 7.272104 6.893492 8.652592 9.318785 8.007989 9.557037 0.000000 6.249574 9.152078 11.819081 6.217233 10.827601 2.771198 3.028892 13.324170 12.391294 11.402638 2.170475 4.843302 1.109884 3.229703 2.906417 4.453821 4.215975 7.187847 7.217047 8.437254 9.612974 8.486005 9.538484 2.119964 0.000000 5.491743 9.095883 12.188039 6.238913 10.893510 2.453687 3.279405 13.544366 12.868506 11.895605 2.180688 4.853648 1.102535 2.630606 3.478686 4.041627 4.634082 7.233035 7.201148 8.545651 9.678787 8.493808 9.651700 2.142134 1.765058 0.000000 3.154917 8.264031 11.097167 4.597302 9.576812 4.614564 4.658737 12.253019 12.024916 10.748786 2.179291 3.427267 2.735017 1.094634 3.437727 2.169316 3.915147 5.714551 5.938159 6.925105 8.316389 7.293578 8.108406 3.927804 3.449699 2.363393 0.000000 6.060068 6.675231 9.100935 4.628213 8.324344 4.316629 2.611848 10.696550 9.557851 8.768361 2.181508 3.428658 2.780925 3.436806 1.093247 3.922051 2.165278 5.175158 4.971163 6.412057 7.195706 6.071043 7.293202 2.961248 2.897232 3.847870 4.346006 0.000000 5.271914 5.238615 6.880001 2.699509 6.120419 6.586734 4.762465 8.419250 7.565322 6.411267 3.448911 2.172854 4.740151 3.915044 2.179108 3.439112 1.094809 2.929503 2.975199 4.011706 4.934654 4.057154 4.865809 5.192515 4.993774 5.609774 5.009614 2.503445 0.000000 4.787894 3.160969 6.115311 2.750417 4.598623 7.203353 5.362867 7.313072 6.942964 6.188579 4.405916 2.661820 5.728263 4.351161 3.688388 3.584924 2.743673 2.189298 1.092692 3.473732 3.482445 2.172885 3.943971 5.913922 6.430491 6.335998 5.257013 4.254496 2.734363 0.000000 4.960346 6.065200 5.626905 2.556102 4.585090 10.392475 8.859770 6.411330 7.051741 4.752827 6.757806 3.955974 8.268347 6.235660 6.093441 4.894557 4.714445 2.172918 3.462911 1.093070 3.480952 3.940843 2.178484 9.080565 8.620302 8.764015 7.041191 6.815117 4.460869 4.355021 0.000000 7.019358 5.271335 3.495921 4.544972 2.630210 11.959331 10.137010 3.924505 5.081263 2.882850 8.576565 5.837503 10.073565 8.205361 7.724729 6.906581 6.330782 3.432873 3.944377 2.171045 2.178144 3.461826 1.093468 10.609600 10.509305 10.658731 9.062467 8.274184 5.805151 5.036945 2.540183 0.000000 8.393331 9.456149 13.084748 8.500216 11.978962 0.996048 2.406052 14.555508 13.386430 13.092617 4.495799 7.108710 3.271520 5.475514 5.082137 6.721349 6.398785 9.103835 8.581550 10.505113 10.963258 9.587014 11.333817 1.971448 3.629203 3.423242 5.484534 4.760975 7.051441 7.543734 10.988786 12.404042 0.000000 9.867608 5.256507 2.294830 7.505779 2.270747 13.993914 11.951384 1.003795 3.464085 3.210701 11.068616 8.585016 12.476501 10.851252 10.121930 9.669347 8.845960 6.162627 5.919986 5.320097 3.444687 4.699571 3.929911 12.673614 13.018217 13.119602 11.717727 10.487867 8.200117 6.857679 5.955946 3.462007 14.239023 0.000000 C14H10I2O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.0195399999999 AuxInfo=1/0/N:15,20,23,17,14,13,19,11,18,22,16,21,12,24,2,1,5,6,7,4;8,9,10,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1;2.1,3.1,4.3/rA:34IIS3OO1OO1OO1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3;s3;s3;;s4;s11;s11;s11;s1s12s14;s12s15;s4;s18;s18;s5;s2s19s21;s20s21;s6s7s13;s13;s13;s14;s15;s17;s19;s20;s23;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1549923 0.0553016 0.0461128 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= 13861 NPrTT= 69881 LenC2= 10771 LenP2D= 33441. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 5.26D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1484.66268995434 -1484.83860168281 -0.175911728467 -1481.44391333069 3.394688352116 -1484.77232674992 -3.328413419228 -1482.47758741308 2.294739336837 -1485.18251279015 -2.704925377071 -1484.83058956458 0.351923225575 -1484.97876676428 -0.148177199700 -1485.30312783510 -0.324361070825 -1485.28535396542 0.017773869687 -1485.40720544135 -0.121851475929 -1485.38564733286 0.021558108488 -1485.40374398419 -0.018096651330 -1485.41439645430 -0.010652470113 -1485.41446794835 -0.000071494052 -1485.41447037721 -0.000002428856 -1485.41447663659 -0.000006259383 -1485.41447722541 -0.000000588812 -1485.41447755698 -0.000000331576 -1485.41447770043 -0.000000143451 -1485.41447772540 -0.000000024965 -1485.41447773484 -0.000000009441 -1485.41447773644 -0.000000001604 -1485.41447773681 -0.000000000365 -1485.41447773695 -0.000000000147 -1485.41447773702 -0.000000000066 -1485.41447774 26 1.463587214591e+03 -7.360238604071e+03 2.471029033695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442059. IVT= 241534 IEndB= 241534 NGot= 2818572288 MDV= 2149081350 LenX= 2149081350 LenY= 2149008009 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571674 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=679211084. 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= 36585 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. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.37D+04 1.14D+02. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.26D+04 2.68D+01. 102 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 5.57D+01 1.35D+00. 102 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 6.63D-02 4.14D-02. 98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.15D-05 6.25D-04. 28 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.90D-09 6.44D-06. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 8.16D-13 1.35D-07. 1 vectors produced by pass 7 Test12= 1.62D-14 1.00D-09 XBig12= 9.40D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-14 Solved reduced A of dimension 541 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 565.525 5.157 283.923 38.935 -1.333 181.383 2260.589 300.335 663.920 421.211 48.585 528.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2860.600S 2017-07-21T01:27:36.000+02:00 -88.28532 -18.86140 -18.83749 -18.80606 -18.79749 -18.79571 -18.79192 -18.79003 -10.06880 -10.02950 -10.01597 -10.00747 -9.99520 -9.98933 -9.96229 -9.96091 -9.95553 -9.95434 -9.95340 -9.95322 -9.95247 -9.94568 -7.87651 -5.89692 -5.89609 -5.89125 -1.04497 -1.04377 -0.99222 -0.96558 -0.96528 -0.91417 -0.89504 -0.83608 -0.81948 -0.76572 -0.74254 -0.73397 -0.71646 -0.68807 -0.66459 -0.65582 -0.62040 -0.61058 -0.59802 -0.58987 -0.57448 -0.55084 -0.53324 -0.49157 -0.48597 -0.47571 -0.46747 -0.46413 -0.45593 -0.44654 -0.43546 -0.43338 -0.43041 -0.42819 -0.41205 -0.40933 -0.40275 -0.40111 -0.39620 -0.38621 -0.37628 -0.36826 -0.36479 -0.36007 -0.35611 -0.34950 -0.34089 -0.33415 -0.30852 -0.30372 -0.29390 -0.29240 -0.27859 -0.27487 -0.26636 -0.26572 -0.25973 -0.25754 -0.25667 -0.24830 -0.24711 -0.24468 -0.23983 -0.22434 -0.19121 -0.09351 -0.09317 -0.08890 -0.08722 -0.08193 -0.07821 -0.07668 -0.06204 -0.02451 0.01495 0.01981 0.02184 0.02888 0.02942 0.03347 0.03778 0.04229 0.04719 0.05287 0.05983 0.07382 0.08182 0.08541 0.09578 0.10483 0.12170 0.12290 0.12945 0.13213 0.13626 0.14043 0.14820 0.15558 0.16204 0.18302 0.18433 0.18977 0.20858 0.21233 0.22872 0.24094 0.25264 0.25532 0.26273 0.27252 0.27887 0.29006 0.29430 0.30509 0.30657 0.31242 0.31582 0.32246 0.32723 0.32950 0.33342 0.34308 0.34903 0.35280 0.36113 0.36722 0.37639 0.37838 0.37919 0.38685 0.39081 0.39344 0.40082 0.41336 0.41822 0.42248 0.42592 0.43844 0.44378 0.44813 0.46301 0.46336 0.46778 0.48515 0.48967 0.49571 0.50794 0.50940 0.53386 0.55168 0.55958 0.57676 0.58073 0.58900 0.59901 0.60277 0.60969 0.61593 0.62487 0.63037 0.63140 0.64060 0.64896 0.66213 0.66501 0.70809 0.71774 0.72657 0.73767 0.74564 0.75169 0.75980 0.76839 0.77438 0.78150 0.79982 0.81240 0.82803 0.84231 0.84392 0.86993 0.87062 0.88607 0.89106 0.90322 0.90945 0.92274 0.93011 0.94236 0.95961 0.96351 0.97703 1.00296 1.00580 1.01047 1.02468 1.06325 1.07016 1.09746 1.11994 1.14187 1.15114 1.18071 1.22686 1.27399 1.30900 1.33094 1.34246 1.35668 1.41380 1.41961 1.53728 1.54772 1.64248 1.71126 1.78413 5.00791 5.03164 5.08909 7.11645 13.03568 13.32131 22.22161 22.25794 22.37652 22.47015 22.48464 22.52298 22.53945 22.56822 22.59118 22.62234 22.64605 22.68022 22.72073 22.74721 41.36306 41.37812 41.42441 41.43088 41.49454 41.51588 41.54216 191.31090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I I S O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.153403 0.210923 1.080510 -0.265782 -0.335684 -0.408276 -0.221470 -0.566715 -0.477609 -0.500440 0.496794 0.478339 -0.642801 -0.376013 -0.318306 -0.550251 -0.339058 0.363707 -0.248921 -0.347421 0.383687 -0.522636 -0.224699 0.206389 0.271068 0.268853 0.258412 0.264813 0.280919 0.299919 0.275032 0.279144 0.384861 0.389307 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 21 22 23 24 I I S O O O O O O O C C C C C C C C C C C C C C 0.153403 0.210923 1.080510 -0.265782 -0.335684 -0.023415 -0.221470 -0.177408 -0.477609 -0.500440 0.496794 0.478339 -0.102880 -0.117601 -0.053493 -0.550251 -0.058139 0.363707 0.050999 -0.072389 0.383687 -0.522636 0.054445 0.206389 0.00000 -4.58733582e+00 2.47931610e-02 -6.19883074e-01 5.65524939e+02 5.15722078e+00 2.83922930e+02 3.89346926e+01 -1.33272171e+00 1.81382871e+02 -2.7212 -0.8683 -0.0010 0.0003 0.0009 4.3336 11.5215 13.3293 18.0194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4527 13.2819 18.0030 19.8461 21.1694 25.8611 29.2877 38.7793 74.5355 89.4279 93.5584 109.2625 121.4912 146.7496 153.3191 167.3894 189.1619 205.4804 219.5798 231.1834 261.9045 273.5979 284.2987 309.2062 331.3831 343.8982 361.4362 388.7790 390.9892 422.8889 441.0939 448.7666 482.5977 493.9214 511.8913 531.4595 537.5130 564.9463 586.1311 624.3162 642.6838 650.2095 671.7405 701.9532 726.3693 759.3356 799.7897 818.5565 823.7509 830.3624 846.5271 869.5138 882.8649 883.7517 891.2849 911.6942 945.4827 957.9777 964.4416 1000.0628 1022.9417 1049.7150 1075.7691 1119.9791 1145.8980 1176.7013 1183.4997 1203.7322 1216.8353 1254.5128 1257.5331 1266.3080 1299.5237 1326.7783 1338.4733 1374.1194 1394.0367 1410.3944 1442.7679 1444.8305 1467.3711 1496.3184 1568.2488 1584.0147 1603.6324 1671.0182 2981.9641 3076.5640 3151.4489 3152.7049 3170.2009 3171.5200 3178.0861 3189.4379 3447.6971 3513.5080 13.7462 14.6111 11.9989 9.5449 16.4901 12.4887 7.4551 14.3432 9.1539 14.9668 8.2267 5.6375 6.8753 4.7233 5.6708 9.4041 7.6593 8.9226 8.5723 9.2154 7.9134 7.2691 5.3139 6.2062 4.2020 1.4408 6.3835 8.2739 6.3044 4.4797 3.5386 4.1777 2.9858 4.4625 7.4744 5.3540 6.4778 3.7492 4.0650 5.5505 4.9926 1.5699 5.2929 4.9119 3.6588 5.7869 2.7808 2.8582 4.4515 2.2330 2.5587 3.5201 3.5579 1.5103 2.0728 13.5887 2.0552 1.3586 1.4394 2.9768 3.5708 2.4837 1.1711 1.3677 1.4670 1.8371 1.3945 1.8567 2.2686 1.6944 1.9413 1.5786 5.3974 3.0098 2.4209 6.7010 2.3386 3.6219 1.1207 4.2707 2.8546 5.5752 7.5054 6.3271 6.6298 8.5812 1.0675 1.0919 1.0901 1.0919 1.0887 1.0925 1.0964 1.0986 1.0653 1.0641 0.0011 0.0015 0.0023 0.0022 0.0044 0.0049 0.0038 0.0127 0.0300 0.0705 0.0424 0.0397 0.0598 0.0599 0.0785 0.1552 0.1615 0.2220 0.2435 0.2902 0.3198 0.3206 0.2531 0.3496 0.2719 0.1004 0.4913 0.7368 0.5678 0.4720 0.4056 0.4957 0.4097 0.6414 1.1539 0.8910 1.1027 0.7050 0.8228 1.2746 1.2150 0.3911 1.4072 1.4260 1.1374 1.9659 1.0480 1.1283 1.7797 0.9072 1.0803 1.5680 1.6339 0.6950 0.9702 6.6547 1.0825 0.7346 0.7888 1.7541 2.2015 1.6125 0.7985 1.0108 1.1349 1.4987 1.1508 1.5850 1.9791 1.5712 1.8087 1.4915 5.3703 3.1216 2.5553 7.4549 2.6776 4.2449 1.3745 5.2527 3.6214 7.3546 10.8756 9.3535 10.0452 14.1176 5.5926 6.0893 6.3790 6.3946 6.4469 6.4743 6.5248 6.5845 7.4609 7.7395 0.5962 0.2247 1.2211 0.6771 1.0306 0.4487 1.0230 2.2801 0.7931 4.0906 17.3085 4.9109 3.6180 2.5494 2.9843 1.0677 29.3916 6.9345 11.1964 24.9488 5.8795 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