Gaussian 09 GINC-KIMIK2063 CBGUSER 000126065 EM64L-G09RevD.01 1-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 388.03293099999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13116.inp" -scrdir="/scratch/" chk=000126065.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 000126065 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 31 127 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 5 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 4 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 14 3 4 5 12 9 31 8 10 22 8 9 11 13 10 21 14 23 16 17 15 24 15 25 18 26 19 27 20 28 20 29 30 2.0818 1.6294 1.6254 1.5056 1.7616 1.3408 0.9809 1.3766 1.3691 1.0106 1.3965 1.4231 1.4091 1.3995 1.3758 1.0801 1.3996 1.0868 1.3973 1.3973 1.3978 1.0848 1.3934 1.0879 1.3948 1.0862 1.395 1.0863 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 8 8 10 8 8 9 6 6 7 3 3 7 6 6 9 7 7 14 2 2 16 8 8 15 1 1 11 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 12 5 12 12 9 31 10 22 22 9 11 11 7 13 13 7 10 10 9 21 21 14 23 23 16 17 17 15 24 24 11 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 101.2495 113.033 106.5776 111.3947 104.5536 118.356 128.3666 118.6452 110.1784 124.8694 124.9518 107.0682 118.7733 134.1584 107.1122 130.2285 122.6593 127.9095 124.3811 107.7094 107.9318 119.7094 132.3509 119.1957 119.5775 121.2269 120.1852 120.1501 119.6647 117.5485 121.4474 121.0041 119.5392 119.6756 120.7852 121.0381 118.1516 120.8103 120.1668 120.4334 119.3998 120.1607 120.3439 119.4954 120.0014 120.0042 119.9944 120.0002 119.9956 120.0042 120.0063 120.0012 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 4 5 12 3 5 12 3 3 4 4 5 5 2 2 10 10 22 22 8 8 22 22 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 3 3 7 7 7 7 23 23 2 2 17 17 2 2 16 16 8 8 24 24 1 1 11 11 12 12 26 26 12 12 27 27 16 16 28 28 17 17 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 12 12 12 12 12 12 9 9 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 31 31 31 16 17 16 17 16 17 7 10 7 13 7 13 9 21 9 21 6 13 6 13 3 10 3 10 14 23 14 23 15 24 15 24 6 21 6 21 1 15 1 15 18 26 18 26 19 27 19 27 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 -169.0519 71.6916 -59.9935 -73.2391 47.1838 176.1399 128.65 -51.3917 -124.6371 55.3211 0.0007 179.9589 -179.9533 -0.0052 -0.0006 -179.987 -179.7842 0.2295 -0.0044 -179.106 179.7789 0.6773 0.0052 179.9928 179.9987 -0.0137 179.9471 -0.0079 -0.0448 -179.9999 0.0054 -179.9895 179.9967 0.0018 179.9984 -0.0155 0.0139 180.0 -179.9495 -1.0054 0.0076 178.9517 -179.9591 0.002 0.0357 179.9969 179.977 -0.0721 0.0186 179.9695 -179.9744 0.0344 -0.016 179.9929 -0.0059 179.9803 -179.9921 -0.0059 179.9594 -0.0265 -0.0018 -179.9876 -0.0109 179.9663 -179.9623 0.0149 0.0057 -179.9818 179.9969 0.0094 0.0006 179.9912 -179.9767 0.014 0.002 -179.9886 179.9896 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 10585 NPrTT= 53412 LenC2= 9424 LenP2D= 30034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 5.39D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00826 0.01387 0.01950 0.01954 0.02011 0.02036 0.02076 0.02085 0.02104 0.02114 0.02128 0.02140 0.02143 0.02149 0.02155 0.02156 0.02157 0.02158 0.02161 0.02166 0.02198 0.02238 0.02278 0.02522 0.03061 0.08879 0.11459 0.12538 0.13782 0.15032 0.15264 0.15977 0.15997 0.16000 0.16000 0.16002 0.16003 0.16007 0.16028 0.16042 0.16156 0.18778 0.21431 0.22002 0.22024 0.22439 0.23449 0.23568 0.23670 0.24759 0.24932 0.24988 0.25113 0.27253 0.29175 0.35068 0.35191 0.35247 0.35262 0.35268 0.35274 0.35371 0.35484 0.36122 0.38880 0.39644 0.40388 0.41551 0.42062 0.42290 0.42929 0.44247 0.45472 0.45789 0.45878 0.46209 0.46372 0.46472 0.46516 0.47340 0.47659 0.50086 0.51177 0.54007 0.58966 0.70300 RFO step: Lambda=-1.97369781D-07. 1 2 3 0.00153863 0.00000178 0.00000000 0.00000100 0.00000026 0.00000026 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 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 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 D75 D76 D77 D78 4.08365 3.35608 3.24720 3.00789 3.46921 2.66206 1.87242 2.64208 2.65357 1.92209 2.72122 2.72924 2.68125 2.66845 2.63838 2.05418 2.65279 2.06495 2.67283 2.67249 2.66362 2.06971 2.69451 2.06617 2.66859 2.07005 2.66732 2.06780 2.67263 2.06907 2.67490 2.06902 2.07031 1.66241 1.96733 1.91321 2.08170 1.77895 2.02084 2.10677 1.99364 1.91540 2.19177 2.17601 1.85525 2.09596 2.33194 1.87561 2.28553 2.12205 2.14580 2.24293 1.89357 1.88490 2.14411 2.25400 2.05142 2.10258 2.12917 2.05202 2.11078 2.12030 2.05962 2.12749 2.09607 2.07771 2.06596 2.13950 2.09783 2.09054 2.09481 2.07755 2.09139 2.11419 2.07599 2.09887 2.10824 2.09543 2.09038 2.09737 2.09713 2.08977 2.09628 2.09995 2.09180 2.09143 2.88359 0.70532 -1.57295 -0.92983 1.16010 -2.87320 2.06302 -1.06477 -2.47391 0.68148 -0.18621 2.96918 2.45682 -0.73563 -0.00878 3.13149 3.13018 -0.01273 0.01011 3.13364 -3.12889 -0.00535 0.00410 -3.13631 3.13747 -0.00295 3.10164 0.00200 -0.03012 -3.12976 0.00257 -3.13458 3.13325 -0.00390 -3.13899 0.00013 0.00112 3.14024 -3.10393 0.05723 -0.00733 -3.12936 -3.13535 -0.00052 0.00172 3.13655 -3.12378 0.02753 0.00393 -3.12794 3.12536 -0.03067 -0.00189 3.12526 0.00095 3.13980 -3.13821 0.00064 3.13360 -0.00525 -0.00128 -3.14012 -0.00158 -3.14077 3.13017 -0.00902 -0.00251 3.13883 -3.12958 0.01175 -0.00276 3.14127 3.13642 -0.00274 0.00483 -3.13919 -3.13650 0.00266 0.00002 0.00000 -0.00007 0.00014 0.00009 -0.00015 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00008 0.00001 -0.00002 0.00003 0.00009 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00009 0.00002 -0.00034 -0.00019 -0.00012 -0.00018 -0.00004 0.00005 0.00003 0.00001 0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00001 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00038 0.00032 -0.00097 -0.00041 0.00011 0.00044 0.00003 0.00044 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00005 0.00001 -0.00006 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00142 -0.00130 -0.00134 -0.00360 -0.00312 -0.00272 0.00199 0.00203 0.00218 0.00222 0.00204 0.00208 -0.00066 -0.00069 0.00008 -0.00001 0.00020 0.00011 -0.00015 -0.00046 -0.00027 -0.00058 0.00002 0.00010 -0.00019 -0.00011 -0.00013 -0.00011 0.00012 0.00015 0.00020 0.00000 -0.00007 -0.00028 0.00002 0.00019 -0.00009 0.00009 0.00018 0.00052 0.00015 0.00049 0.00000 -0.00011 0.00021 0.00010 0.00001 -0.00014 -0.00003 -0.00018 -0.00001 0.00011 0.00003 0.00015 0.00018 0.00020 0.00001 0.00003 -0.00020 -0.00022 -0.00009 -0.00011 -0.00002 -0.00007 0.00013 0.00008 0.00001 -0.00002 -0.00011 -0.00014 0.00007 0.00003 0.00012 0.00008 -0.00007 -0.00002 -0.00003 0.00001 0.00006 0.00020 -0.00002 0.00019 0.00028 -0.00016 -0.00003 -0.00004 0.00006 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 0.00013 -0.00045 0.00010 -0.00002 0.00011 0.00023 0.00023 0.00000 0.00004 -0.00004 0.00004 0.00004 -0.00008 -0.00001 0.00003 -0.00002 -0.00013 0.00020 -0.00005 0.00001 -0.00013 0.00012 -0.00006 0.00000 0.00006 -0.00002 -0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00006 -0.00002 0.00008 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00063 -0.00084 -0.00071 -0.00098 -0.00072 -0.00052 -0.00103 -0.00081 -0.00109 -0.00087 -0.00090 -0.00068 0.00156 0.00207 -0.00029 -0.00021 0.00027 0.00034 0.00019 0.00007 -0.00036 -0.00048 0.00026 0.00020 0.00029 0.00023 0.00028 -0.00015 0.00024 -0.00018 -0.00055 -0.00005 -0.00051 -0.00002 0.00026 -0.00019 0.00034 -0.00011 -0.00047 -0.00033 -0.00002 0.00011 0.00018 0.00033 -0.00033 -0.00018 0.00025 0.00034 0.00003 0.00012 -0.00025 -0.00010 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0.00096 0.00122 0.00109 0.00135 0.00114 0.00140 0.00091 0.00138 -0.00021 -0.00023 0.00047 0.00045 0.00005 -0.00039 -0.00062 -0.00106 0.00028 0.00030 0.00010 0.00012 0.00014 -0.00026 0.00036 -0.00004 -0.00035 -0.00005 -0.00059 -0.00029 0.00028 0.00000 0.00026 -0.00003 -0.00028 0.00019 0.00013 0.00061 0.00018 0.00022 -0.00012 -0.00009 0.00026 0.00020 0.00000 -0.00006 -0.00026 0.00001 0.00001 0.00028 -0.00039 -0.00019 -0.00011 0.00008 0.00019 -0.00001 0.00016 -0.00004 0.00000 0.00000 0.00006 0.00007 -0.00001 0.00010 -0.00029 -0.00018 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00010 -0.00008 4.08380 3.35630 3.24684 3.00789 3.46936 2.66172 1.87235 2.64209 2.65367 1.92209 2.72128 2.72931 2.68124 2.66844 2.63836 2.05419 2.65279 2.06494 2.67283 2.67248 2.66365 2.06972 2.69452 2.06616 2.66864 2.07006 2.66732 2.06780 2.67261 2.06908 2.67493 2.06903 2.07031 1.66286 1.96779 1.91179 2.08139 1.77904 2.02139 2.10703 1.99431 1.91539 2.19177 2.17603 1.85528 2.09601 2.33186 1.87559 2.28559 2.12201 2.14570 2.24308 1.89353 1.88494 2.14396 2.25411 2.05135 2.10261 2.12922 2.05202 2.11077 2.12031 2.05964 2.12751 2.09603 2.07767 2.06592 2.13957 2.09778 2.09064 2.09476 2.07758 2.09144 2.11412 2.07595 2.09885 2.10830 2.09539 2.09037 2.09742 2.09718 2.08975 2.09625 2.09994 2.09183 2.09141 2.88154 0.70318 -1.57500 -0.93441 1.15626 -2.87645 2.06398 -1.06356 -2.47282 0.68283 -0.18507 2.97058 2.45772 -0.73425 -0.00899 3.13126 3.13066 -0.01228 0.01015 3.13326 -3.12951 -0.00641 0.00438 -3.13602 3.13756 -0.00284 3.10178 0.00174 -0.02976 -3.12979 0.00222 -3.13463 3.13266 -0.00419 -3.13871 0.00013 0.00138 3.14021 -3.10421 0.05741 -0.00720 -3.12876 -3.13517 -0.00031 0.00160 3.13647 -3.12352 0.02772 0.00393 -3.12801 3.12510 -0.03066 -0.00188 3.12555 0.00056 3.13961 -3.13832 0.00072 3.13378 -0.00525 -0.00112 -3.14016 -0.00158 -3.14076 3.13023 -0.00895 -0.00252 3.13892 -3.12987 0.01157 -0.00276 3.14124 3.13642 -0.00277 0.00484 -3.13916 -3.13660 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.007654 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.700725e-07 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 1 2 2 2 2 3 4 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 14 3 4 5 12 9 31 8 10 22 8 9 11 13 10 21 14 23 16 17 15 24 15 25 18 26 19 27 20 28 20 29 30 2.161 1.776 1.7183 1.5917 1.8358 1.4087 0.9908 1.3981 1.4042 1.0171 1.44 1.4442 1.4189 1.4121 1.3962 1.087 1.4038 1.0927 1.4144 1.4142 1.4095 1.0952 1.4259 1.0934 1.4122 1.0954 1.4115 1.0942 1.4143 1.0949 1.4155 1.0949 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 8 8 10 8 8 9 6 6 7 3 3 7 6 6 9 7 7 14 2 2 16 8 8 15 1 1 11 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 12 5 12 12 9 31 10 22 22 9 11 11 7 13 13 7 10 10 9 21 21 14 23 23 16 17 17 15 24 24 11 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 95.2491 112.7197 109.6189 119.2726 101.9263 115.7856 120.7092 114.2273 109.7445 125.5789 124.6764 106.2979 120.0895 133.6104 107.4643 130.9514 121.5843 122.9452 128.5102 108.4934 107.997 122.8486 129.1449 117.5378 120.469 121.9927 117.572 120.9387 121.4844 118.0073 121.8964 120.0962 119.0442 118.3707 122.584 120.1969 119.7793 120.0236 119.0351 119.8281 121.1344 118.9453 120.2562 120.7933 120.0591 119.7701 120.1707 120.157 119.7348 120.1082 120.3185 119.8512 119.8302 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 4 5 12 3 5 12 3 3 4 4 5 5 2 2 10 10 22 22 8 8 22 22 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 3 3 7 7 7 7 23 23 2 2 17 17 2 2 16 16 8 8 24 24 1 1 11 11 12 12 26 26 12 12 27 27 16 16 28 28 17 17 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 4 4 4 12 12 12 12 12 12 9 9 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 9 31 31 31 16 17 16 17 16 17 7 10 7 13 7 13 9 21 9 21 6 13 6 13 3 10 3 10 14 23 14 23 15 24 15 24 6 21 6 21 1 15 1 15 18 26 18 26 19 27 19 27 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 165.2178 40.4119 -90.1234 -53.2752 66.4687 -164.6225 118.2024 -61.007 -141.7448 39.0458 -10.6691 170.1215 140.7653 -42.1484 -0.5031 179.421 179.3463 -0.7296 0.5791 179.5445 -179.272 -0.3066 0.2352 -179.6975 179.7636 -0.1692 177.7107 0.1145 -1.7257 -179.3219 0.1472 -179.598 179.522 -0.2233 -179.8508 0.0074 0.0642 179.9224 -177.8419 3.2788 -0.4199 -179.2993 -179.6426 -0.0299 0.0985 179.7112 -178.9795 1.5771 0.2254 -179.218 179.0698 -1.7574 -0.1084 179.0644 0.0546 179.8974 -179.8062 0.0366 179.5418 -0.3006 -0.0734 -179.9158 -0.0903 -179.9526 179.3456 -0.5168 -0.1435 179.8416 -179.3117 0.6734 -0.1579 179.9813 179.7039 -0.157 0.2769 -179.8623 -179.7082 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.03293099999985 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.742613 0.000000 6.135043 1.629415 0.000000 7.995651 1.625435 2.516026 0.000000 8.497540 1.505586 2.615623 2.587330 0.000000 6.200644 4.473626 3.511324 5.877200 4.823808 0.000000 4.352200 4.021493 2.483502 4.953177 4.701949 2.230846 0.000000 4.845721 4.915231 3.575537 6.079219 5.424893 1.376634 1.396498 0.000000 5.635823 2.676722 1.340807 3.828693 3.378860 2.219714 1.423116 2.267619 0.000000 6.604206 3.132297 2.402897 4.599956 3.526812 1.369110 2.260356 2.251635 1.375790 0.000000 3.027483 4.858274 3.228883 5.421543 5.618856 3.557510 1.409056 2.414534 2.608561 3.655114 0.000000 8.524242 1.761583 2.719571 2.680345 2.808788 4.580715 4.628941 5.252668 3.311677 3.314368 5.617593 0.000000 4.350723 6.283575 4.868859 7.367615 6.784138 2.518367 2.453175 1.399479 3.612013 3.621704 2.830530 6.607411 0.000000 2.081780 6.224324 4.598848 6.818347 6.928159 4.121438 2.422452 2.763969 3.812602 4.612564 1.399597 6.889834 2.429871 0.000000 3.024541 6.821471 5.259916 7.662594 7.421845 3.722961 2.800313 2.392078 4.194137 4.597228 2.428359 7.307247 1.397844 1.393445 0.000000 9.674263 2.744276 3.851421 3.787646 3.181393 4.967102 5.554667 5.916795 4.212177 3.775972 6.701765 1.397345 7.266807 7.911713 8.151344 0.000000 8.261617 2.743765 3.181009 3.165353 4.064457 4.945056 4.751112 5.412429 3.688648 3.877163 5.561099 1.397301 6.650232 6.759234 7.225400 2.416136 0.000000 10.489064 4.043469 4.994920 4.929729 4.575570 5.639643 6.432605 6.640044 5.207333 4.642408 7.587785 2.420118 7.904280 8.710271 8.845539 1.394823 2.789839 0.000000 9.202578 4.043207 4.498437 4.469500 5.228268 5.620328 5.753179 6.194983 4.793888 4.725166 6.602215 2.420131 7.341584 7.678794 8.000522 2.789761 1.394967 2.415945 0.000000 10.274647 4.556012 5.258321 5.207375 5.435223 5.938274 6.519232 6.765684 5.453008 5.058264 7.544001 2.794430 7.938734 8.605400 8.776406 2.415876 2.416041 1.394772 1.394834 0.000000 7.677661 3.021327 2.877164 4.615119 3.188638 2.122903 3.327404 3.261055 2.249757 1.080064 4.707425 2.930295 4.581362 5.692514 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5.705599 4.508152 6.366549 5.326942 6.198842 5.212471 5.455469 0.000000 5.276498 7.166279 5.855289 8.423360 7.272079 2.909885 3.490815 2.197249 4.503074 4.233494 3.986205 7.678694 1.095243 3.451494 2.175912 7.880621 8.231572 8.607555 8.929579 9.102092 5.102739 2.893818 5.078913 0.000000 3.148070 7.898814 6.384610 8.886527 8.470839 4.703289 3.921363 3.415069 5.331716 5.693132 3.461490 8.129854 2.170959 2.188307 1.093368 8.550322 8.259812 9.066801 8.796474 9.181417 6.739059 5.083187 4.369384 2.501775 0.000000 8.889116 2.889638 4.158022 4.283092 2.714939 5.418176 5.397630 5.933137 4.423067 4.465223 6.210822 2.177562 7.110734 7.316196 7.725099 1.095421 3.453690 2.189472 3.931421 3.448563 4.230792 5.918762 6.197767 7.722889 8.707420 0.000000 6.866681 2.976949 3.317775 2.743805 4.509271 6.583526 4.997841 6.320652 4.448107 5.585458 4.887401 2.181012 7.340825 6.129871 7.247451 3.455581 1.094232 3.932654 2.184266 3.446660 5.923360 7.523583 4.111977 8.349041 8.203258 4.350435 0.000000 9.466809 4.962636 6.046076 6.059403 5.190981 7.255516 6.910819 7.470901 6.311291 6.562596 7.369726 3.429983 8.385267 8.273347 8.749087 2.174495 3.933432 1.094904 3.446731 2.180721 6.543842 7.752741 7.256864 8.994502 9.589675 2.522233 5.027544 0.000000 7.598773 5.008555 5.496872 5.082820 6.312239 8.159027 6.599760 7.779091 6.324422 7.366346 6.291944 3.428226 8.578867 7.243462 8.328497 3.931054 2.173488 3.446090 1.094878 2.181110 7.741883 9.034104 5.578794 9.535308 9.132974 5.026281 2.514762 4.350607 0.000000 8.882583 5.737755 6.551871 6.354425 6.565241 8.434638 7.407816 8.268551 7.067816 7.754190 7.398011 3.902628 9.040314 8.235783 9.016250 3.439782 3.440793 2.177831 2.178684 1.095560 7.983451 9.126109 6.995203 9.820028 9.780594 4.354660 4.350965 2.509887 2.509691 0.000000 8.248597 2.309077 2.695417 0.990844 3.189238 6.022263 5.134512 6.255042 3.991833 4.712346 5.612143 3.666634 7.548272 7.000421 7.861537 4.863218 4.005959 6.047694 5.384639 6.263428 4.630318 6.838666 5.117529 8.434017 8.928032 5.067215 3.511919 6.986655 5.949067 7.319106 0.000000 0.3173392 0.1056869 0.0903067 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= 225 225 225 225 225 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10585 NPrTT= 53412 LenC2= 9371 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 6.08D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1171.52975212550 -1171.40715192399 0.122600201501 -1171.76915299663 -0.362001072638 -1170.79040446965 0.978748526980 -1171.95666378274 -1.166259313086 -1172.00827927353 -0.051615490791 -1172.01516786696 -0.006888593432 -1172.01577022489 -0.000602357928 -1172.01589441017 -0.000124185284 -1172.01590163877 -0.000007228601 -1172.01590249418 -0.000000855403 -1172.01590271858 -0.000000224401 -1172.01590275621 -0.000000037630 -1172.01590276412 -0.000000007916 -1172.01590276518 -0.000000001054 -1172.01590276530 -0.000000000118 -1172.01590276535 -0.000000000052 -1172.01590277 17 1.160791027398e+03 -5.926988190140e+03 2.003035678826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 402653184 MDV= 43445512 LenX= 43445512 LenY= 43391710 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.01140275e+00 -2.00969402e+00 -2.26505929e-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 53 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016065368 0.011304167 -0.012105687 -0.019092623 -0.009353004 -0.015443563 0.038652399 0.031517733 -0.038012575 -0.008411554 0.031453160 -0.039254694 -0.014229998 0.012413124 0.088133560 0.010124963 -0.028072279 0.012182884 0.006688846 0.027481482 -0.018195566 0.007329972 -0.022677059 0.010193054 0.002772545 -0.019397811 0.011265999 -0.014812267 -0.005910903 0.009482869 -0.001417673 0.009937620 -0.005358911 -0.011847235 -0.015334830 -0.010504379 0.000552299 -0.001271618 0.000542957 -0.019077188 0.010541070 0.000622882 0.012588761 -0.022564037 0.008590350 -0.002792256 0.002322995 0.012940253 0.006668789 0.004030852 -0.010115942 -0.005918807 -0.005114499 0.006406623 0.002595747 -0.001322329 -0.010163492 -0.006519825 -0.008986292 -0.004352545 -0.005484248 0.003138881 0.001049281 -0.000553522 -0.004654023 0.003091581 -0.000536056 0.004345944 -0.002195461 0.002692725 -0.005827611 0.002452051 0.004491316 -0.000444493 -0.001273309 0.000199199 0.003970756 0.006416892 0.004185439 0.003584566 -0.003210312 -0.003889123 -0.002540074 0.003931780 0.001067866 -0.001123274 -0.005801498 -0.003555176 -0.004933334 -0.002555596 0.001461315 0.003485119 0.001240513 0.088133560 0.015556902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.05772933120 -1172.05794119947 -0.000211868270 -1172.05792969017 0.000011509303 -1172.05794297452 -0.000013284352 -1172.05794309076 -0.000000116238 -1172.05794323806 -0.000000147298 -1172.05794323947 -0.000000001417 -1172.05794323976 -0.000000000285 -1172.05794323978 -0.000000000020 -1172.05794323974 0.000000000036 -1172.05794324 10 1.159031110865e+03 -5.840336611540e+03 1.961078321571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 402653184 MDV= 43445512 LenX= 43445512 LenY= 43391710 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= 26796 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.505310 -18.805845 -18.802593 -18.752772 -14.055042 -9.962483 -9.951670 -9.948980 -9.948375 -9.940505 -9.935595 -9.935389 -9.932343 -9.930161 -9.930118 -9.920788 -9.919025 -9.917085 -9.916751 -6.476070 -4.693172 -4.692837 -4.690119 -0.983487 -0.947442 -0.908139 -0.888380 -0.803058 -0.781800 -0.724070 -0.710737 -0.700737 -0.694084 -0.665332 -0.627580 -0.618931 -0.572251 -0.570719 -0.565075 -0.544587 -0.525290 -0.501908 -0.491061 -0.474040 -0.448071 -0.443710 -0.427374 -0.422265 -0.410898 -0.400655 -0.399568 -0.397270 -0.394715 -0.387717 -0.374066 -0.359557 -0.349317 -0.333525 -0.332716 -0.326216 -0.320349 -0.316589 -0.309978 -0.304946 -0.286016 -0.262734 -0.251679 -0.250326 -0.248527 -0.243546 -0.241596 -0.229962 -0.200850 -0.183230 -0.083922 -0.061851 -0.060944 -0.057796 -0.044128 -0.025310 0.001269 0.022652 0.031938 0.041395 0.045861 0.051294 0.053384 0.065749 0.072455 0.084799 0.106806 0.111989 0.113227 0.118119 0.119652 0.127572 0.131657 0.139050 0.147657 0.149938 0.157365 0.165621 0.187186 0.198488 0.203511 0.210943 0.216517 0.225756 0.243766 0.252153 0.255874 0.268640 0.269482 0.280282 0.288262 0.294984 0.310324 0.315604 0.321264 0.328000 0.333298 0.338542 0.343165 0.348024 0.354925 0.358574 0.359545 0.366022 0.370795 0.378172 0.382087 0.386225 0.394331 0.395718 0.399855 0.410600 0.413900 0.415670 0.423938 0.425387 0.430297 0.442416 0.446360 0.451085 0.462782 0.468443 0.497066 0.501268 0.513423 0.517529 0.547110 0.567430 0.576544 0.580379 0.588516 0.600581 0.603435 0.614629 0.626834 0.634749 0.643656 0.652711 0.673088 0.694385 0.697857 0.713683 0.722452 0.739906 0.754485 0.770935 0.773883 0.805082 0.819962 0.836056 0.866688 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03550 0.95805 1.01994 1.06086 0.75293 0.78464 0.85453 0.37643 0.03667 0.03699 0.01130 0.74228 1.22726 0.95477 1.02571 1.04535 0.26167 1.82733 1.82888 1.83293 0.16621 0.16579 0.16364 0.52729 0.54698 0.61063 0.32748 0.32356 0.18187 1.13239 0.85935 0.93989 0.93490 0.98823 1.17372 1.25124 0.31228 0.44351 0.47950 1.13236 0.85949 0.93768 0.95702 1.21948 0.99451 1.22480 0.50396 0.30549 0.52960 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8764 -2.2955 1.0102 2.6567 -138.6997 -127.9861 -127.5127 3.5757 22.3885 -7.2470 -7.3002 3.4134 3.8868 3.5757 22.3885 -7.2470 -122.3960 57.2903 126.3489 -49.7088 -73.9793 43.6593 -23.8681 -14.6388 60.4066 -22.9738 -7722.3110 -1100.4486 -2759.3301 501.6120 664.7645 433.1933 -198.6023 671.6905 -339.6379 -1390.4180 -1693.8884 -698.9372 -107.7015 197.5432 151.7912 0 -1172.0579432 5.886E-9 4.699E-5 -5.4275273,2.5377934,2.8897339,2.6584532,16.6453371,-5.3879463 C01 [X(C14H11I1N1O3P1)] -0.3448147 -0.9031388 0.3974549 @ 0.000007241 -0.000001025 -0.000021877 -0.000000242 0.000204536 -0.000025064 0.000062829 -0.000219749 -0.000010476 0.000103831 -0.000067835 0.000026247 -0.000016787 -0.000034741 0.000131400 0.000007909 -0.000042227 0.000014273 0.000021500 -0.000029375 -0.000018869 0.000008809 -0.000020228 0.000014000 -0.000075895 0.000190771 -0.000017671 -0.000010769 0.000034619 -0.000017297 -0.000018485 0.000004355 -0.000031612 -0.000026937 -0.000026461 -0.000112853 -0.000022997 -0.000007157 -0.000005604 -0.000019064 0.000003294 0.000043720 0.000032369 -0.000009508 -0.000003584 0.000023772 0.000001259 0.000021155 0.000001905 0.000027813 0.000006910 -0.000005899 -0.000008728 -0.000014356 -0.000003774 0.000006365 0.000004763 -0.000005275 -0.000006290 0.000006987 -0.000005707 -0.000026634 0.000003265 0.000008908 0.000007986 0.000003393 0.000000559 0.000000201 0.000003310 0.000002994 -0.000007134 -0.000001628 -0.000001962 0.000002071 -0.000007650 -0.000004884 0.000002646 0.000001452 0.000001806 0.000000561 0.000008860 -0.000005743 0.000002525 0.000001663 0.000000135 0.000003055 -0.000003628 -0.000001917 0.000005224 -0.000004290 -0.000058232 0.000009811 0.000005059 388.03293099999985 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000126065 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11INO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.03293099999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000126065-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126065 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 31 127 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 5 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000060 0.108939 0.030930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.1692654068 231 531 231 74 74 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 31 31 31 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 0 388.03293099999985 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.659717 0.000000 6.147922 1.775962 0.000000 8.161821 1.718344 2.581689 0.000000 8.748902 1.591707 2.805556 2.856742 0.000000 6.324664 4.656414 3.642737 6.015854 4.472690 0.000000 4.423897 4.035345 2.506626 5.072122 4.656672 2.288410 0.000000 4.950345 5.004242 3.661759 6.226330 5.239872 1.398130 1.440006 0.000000 5.727333 2.773754 1.408699 3.929211 3.253833 2.265518 1.444250 2.307975 0.000000 6.721387 3.345975 2.526455 4.697128 3.128480 1.404211 2.305287 2.291956 1.396171 0.000000 3.096120 4.775126 3.192938 5.526988 5.713370 3.629076 1.418856 2.476985 2.631703 3.706948 0.000000 7.613052 1.835825 2.951899 2.761661 2.906208 5.533121 4.645353 5.653624 3.761552 4.459153 5.088670 0.000000 4.441668 6.343730 4.942959 7.522193 6.635339 2.556696 2.489497 1.412082 3.658575 3.678588 2.891042 6.827586 0.000000 2.160974 6.134928 4.570335 6.930235 6.984438 4.165290 2.413616 2.789832 3.825510 4.649247 1.403797 6.341650 2.457977 0.000000 3.103419 6.816068 5.299297 7.816391 7.393178 3.772797 2.828235 2.418684 4.240088 4.658111 2.481869 7.115710 1.409528 1.425875 0.000000 8.369684 2.788282 3.985113 3.975737 3.197685 5.759525 5.291025 6.034197 4.445411 4.812063 5.874260 1.414400 7.158595 6.998391 7.579281 0.000000 7.207085 2.835464 3.504757 3.105646 4.189027 6.407532 5.059333 6.249670 4.455104 5.431165 5.112580 1.414220 7.285771 6.315821 7.303646 2.467771 0.000000 8.717765 4.109763 5.164539 5.105470 4.604927 6.802422 6.201167 6.928720 5.580001 6.012635 6.583118 2.435886 7.897418 7.573740 8.181894 1.412159 2.838534 0.000000 7.616459 4.140430 4.805162 4.463245 5.336286 7.356852 6.006462 7.117052 5.587805 6.516193 5.918213 2.434026 8.013499 6.952767 7.930066 2.836185 1.411486 2.454592 0.000000 8.364284 4.642271 5.500047 5.301817 5.504173 7.529613 6.516145 7.421633 6.068903 6.764430 6.600717 2.807070 8.294856 7.550700 8.343991 2.448508 2.450172 1.414295 1.415494 0.000000 7.792424 3.274274 2.971371 4.633056 2.554190 2.193024 3.368989 3.324303 2.246573 1.087027 4.749311 4.553692 4.670697 5.733761 5.721401 4.776239 5.702234 6.067502 6.816354 6.970638 0.000000 7.079741 5.442166 4.582897 6.848795 5.017078 1.017126 3.272638 2.155019 3.242344 2.152103 4.560197 6.322614 2.925247 4.926629 4.289832 6.393539 7.284286 7.415863 8.192862 8.249610 2.573671 0.000000 3.180956 4.533607 3.025416 5.004122 5.716489 4.474343 2.186217 3.471135 2.970937 4.261361 1.092723 4.735638 3.983754 2.188631 3.477803 5.705599 4.508152 6.366549 5.326941 6.198842 5.212472 5.455469 0.000000 5.276497 7.166279 5.855289 8.423359 7.272079 2.909885 3.490814 2.197249 4.503074 4.233494 3.986205 7.678694 1.095243 3.451494 2.175911 7.880621 8.231572 8.607555 8.929578 9.102092 5.102739 2.893818 5.078913 0.000000 3.148069 7.898813 6.384610 8.886526 8.470839 4.703289 3.921362 3.415069 5.331716 5.693132 3.461489 8.129855 2.170959 2.188307 1.093368 8.550322 8.259811 9.066801 8.796473 9.181417 6.739059 5.083187 4.369384 2.501775 0.000000 8.889116 2.889638 4.158023 4.283092 2.714939 5.418176 5.397630 5.933136 4.423066 4.465223 6.210822 2.177563 7.110733 7.316196 7.725098 1.095421 3.453690 2.189472 3.931421 3.448563 4.230792 5.918761 6.197767 7.722889 8.707419 0.000000 6.866682 2.976949 3.317775 2.743805 4.509270 6.583526 4.997842 6.320652 4.448106 5.585458 4.887402 2.181012 7.340825 6.129871 7.247451 3.455580 1.094231 3.932654 2.184266 3.446660 5.923360 7.523583 4.111977 8.349041 8.203258 4.350435 0.000000 9.466809 4.962636 6.046076 6.059403 5.190981 7.255516 6.910819 7.470900 6.311291 6.562596 7.369726 3.429983 8.385267 8.273346 8.749087 2.174495 3.933432 1.094904 3.446730 2.180720 6.543842 7.752741 7.256864 8.994502 9.589675 2.522233 5.027543 0.000000 7.598773 5.008555 5.496872 5.082820 6.312239 8.159027 6.599760 7.779090 6.324421 7.366345 6.291944 3.428226 8.578867 7.243461 8.328497 3.931053 2.173488 3.446091 1.094877 2.181109 7.741883 9.034104 5.578793 9.535308 9.132973 5.026280 2.514762 4.350606 0.000000 8.882583 5.737755 6.551871 6.354424 6.565240 8.434638 7.407816 8.268550 7.067815 7.754189 7.398011 3.902628 9.040314 8.235782 9.016249 3.439782 3.440793 2.177831 2.178684 1.095559 7.983450 9.126109 6.995203 9.820027 9.780594 4.354659 4.350965 2.509886 2.509690 0.000000 8.248597 2.309077 2.695417 0.990844 3.189238 6.022263 5.134513 6.255041 3.991833 4.712345 5.612143 3.666634 7.548272 7.000421 7.861537 4.863218 4.005959 6.047694 5.384639 6.263428 4.630318 6.838666 5.117529 8.434017 8.928032 5.067215 3.511919 6.986655 5.949067 7.319106 0.000000 C14H11INO3P 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 0 388.03293099999985 AuxInfo=1/0/N:20,18,19,16,17,15,13,11,10,14,12,7,8,9,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4/rA:31IP4OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s3s7;s6s9;s7;s2;s8;s1s11;s13s14;s12;s12;s16;s17;s18s19;s10;s6;s11;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173392 0.1056869 0.0903067 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= 10585 NPrTT= 53412 LenC2= 9371 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 6.08D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 220 220 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1171.58202521623 -1171.30540312925 0.276622086977 -1171.63360875570 -0.328205626447 -1171.05361394563 0.579994810073 -1172.04251421863 -0.988900273002 -1172.04392027118 -0.001406052551 -1172.05737498537 -0.013454714191 -1172.05785531328 -0.000480327908 -1172.05791750646 -0.000062193184 -1172.05792656601 -0.000009059551 -1172.05792734539 -0.000000779383 -1172.05792743467 -0.000000089281 -1172.05792747285 -0.000000038175 -1172.05792747947 -0.000000006620 -1172.05792748092 -0.000000001449 -1172.05792748101 -0.000000000091 -1172.05792748102 -0.000000000009 -1172.05792748 17 1.159031169770e+03 -5.840336829782e+03 1.961078467125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451517. IVT= 181843 IEndB= 181843 NGot= 402653184 MDV= 43445136 LenX= 43445136 LenY= 43391334 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652639 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=365279217. 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= 26796 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 4.74D+02 1.11D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.04D+02 1.67D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 6.79D-01 2.42D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 6.24D-04 2.96D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 1.58D-07 4.30D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 1.48D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 3.29D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.939 30.954 232.437 -3.966 -19.199 156.203 417.148 110.889 471.774 -17.538 -78.199 313.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2421.800S Sat Jul 1 16:33:10 2017 -76.50530 -18.80583 -18.80259 -18.75277 -14.05505 -9.96250 -9.95167 -9.94898 -9.94837 -9.94052 -9.93559 -9.93538 -9.93234 -9.93016 -9.93011 -9.92079 -9.91903 -9.91709 -9.91675 -6.47606 -4.69316 -4.69283 -4.69011 -0.98348 -0.94744 -0.90814 -0.88838 -0.80305 -0.78180 -0.72407 -0.71073 -0.70073 -0.69409 -0.66534 -0.62759 -0.61893 -0.57225 -0.57072 -0.56507 -0.54459 -0.52529 -0.50191 -0.49106 -0.47404 -0.44807 -0.44371 -0.42737 -0.42227 -0.41089 -0.40066 -0.39956 -0.39727 -0.39472 -0.38771 -0.37407 -0.35955 -0.34931 -0.33352 -0.33272 -0.32621 -0.32035 -0.31659 -0.30998 -0.30495 -0.28601 -0.26273 -0.25168 -0.25032 -0.24853 -0.24354 -0.24161 -0.22997 -0.20086 -0.18323 -0.08390 -0.06186 -0.06093 -0.05780 -0.04412 -0.02532 0.00128 0.02265 0.03194 0.04141 0.04586 0.05133 0.05337 0.06576 0.07247 0.08480 0.10681 0.11198 0.11324 0.11813 0.11966 0.12757 0.13166 0.13906 0.14765 0.14994 0.15736 0.16562 0.18720 0.19850 0.20353 0.21094 0.21653 0.22575 0.24378 0.25211 0.25587 0.26864 0.26947 0.28030 0.28829 0.29498 0.31032 0.31562 0.32129 0.32800 0.33330 0.33854 0.34318 0.34804 0.35495 0.35857 0.35959 0.36603 0.37079 0.37814 0.38209 0.38627 0.39432 0.39571 0.39986 0.41060 0.41391 0.41570 0.42396 0.42541 0.43030 0.44242 0.44638 0.45107 0.46283 0.46850 0.49707 0.50130 0.51339 0.51755 0.54710 0.56741 0.57655 0.58036 0.58853 0.60059 0.60343 0.61461 0.62685 0.63477 0.64369 0.65274 0.67310 0.69438 0.69786 0.71376 0.72245 0.73996 0.75448 0.77094 0.77387 0.80509 0.81994 0.83602 0.86669 0.87880 0.88486 0.88734 0.89496 0.91516 0.93605 0.94060 0.95105 0.96678 0.96943 0.97822 1.00831 1.03060 1.04861 1.06852 1.08634 1.10572 1.11581 1.14715 1.15554 1.16720 1.19666 1.23558 1.27968 1.29827 1.31243 1.40552 1.44595 1.46097 1.49366 1.55702 1.74701 4.65031 4.68353 4.76584 6.29680 12.91730 22.26693 22.29157 22.49649 22.51593 22.53058 22.54019 22.56885 22.61439 22.62370 22.65167 22.68185 22.71222 22.74848 22.78059 31.48493 41.42908 41.49706 41.54393 166.66533 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 I P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.072196 1.240863 -0.515122 -0.664475 -0.606018 -0.413186 0.148185 0.260913 0.183873 -0.300969 -0.306385 -0.156118 -0.320702 -0.360821 -0.141893 -0.289667 -0.242031 -0.201904 -0.208611 -0.215923 0.307459 0.312860 0.268319 0.236890 0.244260 0.280390 0.271741 0.239497 0.240162 0.237692 0.398526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I P O O O N C C C C C C C C C C C C C C 0.072196 1.240863 -0.515122 -0.265949 -0.606018 -0.100326 0.148185 0.260913 0.183873 0.006490 -0.038066 -0.156118 -0.083812 -0.360821 0.102367 -0.009277 0.029710 0.037593 0.031551 0.021769 0.00000 3.33872440e-01 1.53885852e-01 -9.78140419e-01 2.45939400e+02 3.09544410e+01 2.32436876e+02 -3.96609533e+00 -1.91985369e+01 1.56203483e+02 -4.2626 -1.0829 -0.0009 0.0007 0.0013 5.4558 12.0389 18.6398 36.3536 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 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 11.4363 18.5834 36.2640 61.8036 81.9253 100.8615 123.6479 136.8730 157.9002 186.0390 217.3392 224.1121 228.4188 254.0166 281.7243 315.0527 345.9265 351.8081 377.3863 397.6601 416.2360 432.4229 474.4130 502.4471 504.7127 565.9840 573.6659 578.9899 610.2103 625.2738 642.1735 683.2988 698.5725 729.8855 744.2655 754.3602 767.2245 782.1957 792.8954 812.2784 860.4156 860.5187 886.3218 935.9800 939.2212 986.1715 986.7038 1007.9367 1013.5322 1029.0584 1035.3681 1037.9577 1062.2408 1084.6434 1093.3061 1104.6628 1146.3564 1177.6195 1191.6867 1231.6965 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