Gaussian 09 GINC-KIMIK2124 CBGUSER 000050933 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8733.inp" -scrdir="/scratch/" chk=000050933.chk nprocshared=8 mem=31GB #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 000050933 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 5 15 15 16 30 16 11 13 11 14 8 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 14 28 29 16 1.3843 1.3611 1.2162 1.3416 0.981 1.2144 1.3504 1.3664 1.2956 1.3724 1.5318 1.5329 1.0973 1.0971 1.5292 1.096 1.0968 1.5088 1.0956 1.0969 1.5204 1.0962 1.0962 1.0947 1.0944 1.0947 1.3751 1.0808 1.0803 1.5121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 1 1 11 11 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 5 5 6 10 10 10 25 25 26 5 5 14 6 6 13 1 1 2 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 30 11 13 13 14 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 9 9 25 26 27 26 27 27 14 28 28 13 29 29 2 16 16 4 15 15 113.5303 112.23 127.8414 125.8785 106.2801 103.6047 113.2493 109.3877 109.2103 109.6951 108.3921 106.6909 111.2211 110.3593 109.356 109.0593 109.6218 107.1322 113.2167 108.8795 108.7564 111.3882 107.7492 106.6035 111.4806 109.8472 109.8857 109.2285 109.0608 107.2371 114.1185 120.75 125.1315 111.0052 110.2636 110.9879 108.0824 108.3072 108.0886 104.8322 122.4159 132.7519 111.1645 121.2959 127.5396 128.7266 108.9998 122.2736 126.9631 109.6194 123.4174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 30 30 1 1 13 13 1 1 11 11 14 14 11 11 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 8 23 23 23 24 24 24 5 5 28 28 1 1 2 2 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 5 5 15 15 16 16 11 11 11 11 13 13 13 13 11 11 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 11 13 2 16 4 15 6 9 6 9 14 28 14 28 5 9 13 29 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 5 6 5 6 5 6 25 26 27 25 26 27 25 26 27 6 29 6 29 3 4 3 4 89.921 -90.0006 -0.0694 179.996 -0.0414 -179.9573 -179.9535 0.079 -0.0196 -179.9872 179.9244 -0.0462 -0.0111 -179.9817 0.0408 -179.9933 -0.0473 179.9672 178.9942 -59.8253 57.7808 -58.3194 62.8611 -179.5327 58.107 179.2875 -63.1063 63.2318 -61.2448 -177.0339 -59.284 176.2393 60.4502 -175.4196 60.1038 -55.6853 -178.4233 60.3577 -57.3897 59.638 -61.581 -179.3285 -57.3657 -178.5847 63.6678 -135.0239 45.0123 -11.9218 168.1144 104.667 -75.2968 60.2844 -179.9686 -60.225 -178.1369 -58.3899 61.3537 -61.2294 58.5176 178.2612 0.0366 -179.979 -179.9971 -0.0127 179.9389 0.0194 -0.0007 -179.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7029 LenP2D= 23120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00074 0.00254 0.00311 0.00386 0.00479 0.00888 0.01334 0.01878 0.02119 0.02243 0.02321 0.02848 0.03354 0.03519 0.03610 0.04172 0.04699 0.04763 0.04839 0.04924 0.05056 0.05514 0.05550 0.05718 0.05956 0.06166 0.08281 0.08381 0.08602 0.09684 0.11028 0.12009 0.12158 0.12293 0.13704 0.14717 0.15239 0.15923 0.15977 0.16006 0.16140 0.17840 0.21133 0.21670 0.21881 0.22039 0.22545 0.23895 0.24542 0.24919 0.26193 0.27775 0.28764 0.29367 0.29937 0.31033 0.31262 0.32290 0.32928 0.33164 0.33883 0.33931 0.34100 0.34130 0.34164 0.34195 0.34262 0.34284 0.34411 0.34701 0.35672 0.35889 0.36126 0.37432 0.46363 0.46890 0.50571 0.51722 0.52878 0.54804 0.62990 0.76039 0.96063 RFO step: Lambda=-5.32982786D-08. 1 2 0.00115062 0.00000088 0.00000067 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.73049 2.69556 2.32976 2.61480 1.88356 2.35156 2.64843 2.65417 2.54957 2.66508 2.91899 2.94089 2.09257 2.09494 2.92074 2.09632 2.09998 2.83476 2.09051 2.08764 2.91782 2.09576 2.09621 2.09141 2.08919 2.09063 2.62976 2.05018 2.05406 2.89738 2.00313 1.92896 2.15935 2.18599 1.93311 1.87481 1.98898 1.91556 1.90773 1.89760 1.88350 1.86634 1.96884 1.91393 1.90847 1.89751 1.90460 1.86774 1.98652 1.91285 1.90335 1.90991 1.86874 1.87913 1.96861 1.90397 1.90634 1.91249 1.91314 1.85586 1.87750 2.17670 2.22895 1.93689 1.94585 1.93639 1.88068 1.87912 1.88223 1.80485 2.14007 2.33791 1.93442 2.11028 2.23849 2.20643 1.85773 2.21879 2.19150 1.91284 2.17792 2.01960 -1.23614 0.12487 -2.99451 0.01089 -3.08617 3.05325 -0.07993 0.01130 -3.12188 -3.05282 0.11375 -0.01272 -3.12933 -0.00479 3.12806 -0.00327 3.13793 3.09813 -1.06749 0.97540 -1.05232 1.06525 3.10814 0.98939 3.10695 -1.13334 1.15185 -0.99315 -3.04620 -0.99074 -3.13574 1.09439 -3.00913 1.12906 -0.92400 -3.13921 1.01453 -1.00724 1.01712 -1.11232 -3.13409 -1.01429 3.13945 1.11768 -1.72666 1.42507 0.41995 -2.71151 2.45187 -0.67959 1.05857 -3.12801 -1.02977 -3.09997 -1.00337 1.09487 -1.06957 1.02704 3.12528 0.00970 -3.13147 3.12205 -0.01911 -2.26954 0.91615 0.89447 -2.20302 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00036 -0.00006 0.00010 0.00019 0.00000 0.00004 0.00024 0.00029 -0.00002 0.00003 -0.00024 -0.00025 0.00004 0.00002 0.00000 -0.00005 0.00002 0.00001 -0.00013 -0.00009 -0.00012 -0.00013 -0.00009 -0.00012 -0.00013 -0.00009 -0.00012 0.00035 0.00035 0.00038 0.00035 0.00035 0.00039 0.00032 0.00032 0.00035 0.00013 0.00012 0.00011 0.00010 0.00009 0.00008 0.00011 0.00010 0.00009 -0.00023 -0.00017 -0.00026 -0.00020 -0.00028 -0.00022 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00010 0.00013 -0.00004 0.00011 -0.00006 0.00011 0.00000 -0.00006 -0.00011 -0.00002 0.00005 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00003 0.00004 0.00011 -0.00003 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00012 -0.00024 -0.00009 0.00008 -0.00005 -0.00001 -0.00004 -0.00008 0.00001 -0.00005 -0.00012 0.00025 0.00000 0.00014 -0.00002 -0.00001 0.00000 -0.00017 0.00006 0.00003 -0.00001 0.00000 -0.00002 -0.00005 0.00005 -0.00012 -0.00001 0.00007 -0.00002 0.00005 0.00004 0.00004 0.00016 -0.00019 -0.00008 -0.00001 -0.00001 0.00006 0.00003 0.00002 0.00000 0.00006 -0.00005 0.00001 0.00005 -0.00006 -0.00008 0.00006 0.00002 -0.00013 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0.00004 0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00001 -0.00014 0.00000 0.00007 -0.00001 0.00005 0.00004 0.00004 0.00017 -0.00021 -0.00011 0.00000 -0.00001 0.00007 0.00004 0.00001 0.00000 0.00005 -0.00004 0.00001 0.00004 -0.00005 -0.00008 0.00008 0.00001 -0.00012 -0.00019 0.00033 -0.00016 0.00036 0.00008 0.00003 -0.00008 -0.00058 0.00054 0.00034 0.00008 -0.00011 -0.00046 -0.00079 0.00001 -0.00032 -0.00014 0.00006 0.00016 0.00019 0.00037 0.00050 0.00052 0.00017 0.00029 0.00031 0.00014 0.00027 0.00029 0.00028 0.00029 0.00027 0.00041 0.00042 0.00040 0.00031 0.00032 0.00030 0.00086 0.00097 0.00088 0.00076 0.00087 0.00077 0.00080 0.00091 0.00082 -0.00029 -0.00052 -0.00032 -0.00055 -0.00033 -0.00057 -0.00010 -0.00009 -0.00008 -0.00020 -0.00019 -0.00018 -0.00013 -0.00012 -0.00011 -0.00010 -0.00014 0.00029 0.00025 -0.00179 -0.00227 -0.00184 -0.00232 2.73046 2.69567 2.32970 2.61490 1.88356 2.35150 2.64833 2.65415 2.54960 2.66503 2.91900 2.94095 2.09256 2.09491 2.92076 2.09630 2.10001 2.83488 2.09048 2.08760 2.91783 2.09572 2.09620 2.09140 2.08917 2.09062 2.62976 2.05018 2.05407 2.89749 2.00287 1.92887 2.15946 2.18594 1.93310 1.87477 1.98884 1.91559 1.90766 1.89750 1.88379 1.86634 1.96901 1.91391 1.90843 1.89753 1.90441 1.86778 1.98654 1.91281 1.90340 1.90992 1.86869 1.87914 1.96847 1.90397 1.90641 1.91247 1.91319 1.85590 1.87754 2.17688 2.22874 1.93678 1.94585 1.93638 1.88075 1.87916 1.88225 1.80485 2.14012 2.33786 1.93443 2.11032 2.23844 2.20635 1.85781 2.21880 2.19138 1.91265 2.17825 2.01943 -1.23579 0.12496 -2.99448 0.01082 -3.08675 3.05379 -0.07959 0.01138 -3.12199 -3.05328 0.11297 -0.01271 -3.12964 -0.00494 3.12812 -0.00312 3.13812 3.09850 -1.06700 0.97591 -1.05215 1.06554 3.10845 0.98953 3.10722 -1.13306 1.15213 -0.99286 -3.04594 -0.99033 -3.13532 1.09479 -3.00882 1.12937 -0.92370 -3.13835 1.01550 -1.00636 1.01788 -1.11145 -3.13332 -1.01349 3.14036 1.11849 -1.72695 1.42455 0.41963 -2.71207 2.45154 -0.68016 1.05847 -3.12810 -1.02985 -3.10017 -1.00356 1.09469 -1.06969 1.02692 3.12517 0.00960 -3.13161 3.12234 -0.01886 -2.27133 0.91388 0.89263 -2.20534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.004551 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.803337e-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 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 5 15 15 16 30 16 11 13 11 14 8 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 14 28 29 16 1.4449 1.4264 1.2329 1.3837 0.9967 1.2444 1.4015 1.4045 1.3492 1.4103 1.5447 1.5563 1.1073 1.1086 1.5456 1.1093 1.1113 1.5001 1.1063 1.1047 1.544 1.109 1.1093 1.1067 1.1056 1.1063 1.3916 1.0849 1.087 1.5332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 16 1 1 11 11 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 5 5 6 10 10 10 25 25 26 5 5 14 6 6 13 1 1 2 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 30 11 13 13 14 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 9 9 25 26 27 26 27 27 14 28 28 13 29 29 2 16 16 4 15 15 114.7707 110.5213 123.7215 125.2482 110.7592 107.4188 113.9599 109.7534 109.3051 108.7244 107.9169 106.9332 112.8064 109.6598 109.347 108.7194 109.1253 107.0138 113.8191 109.5983 109.0538 109.43 107.0711 107.6663 112.7929 109.0896 109.2252 109.5774 109.6148 106.3328 107.5725 124.716 127.7095 110.9753 111.4891 110.9468 107.7549 107.6654 107.844 103.4104 122.6171 133.9522 110.834 120.91 128.256 126.4189 106.4401 127.1273 125.5637 109.5979 124.7854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 5 5 30 30 1 1 13 13 1 1 11 11 14 14 11 11 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 8 23 23 23 24 24 24 5 5 28 28 1 1 2 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 5 5 15 15 16 16 11 11 11 11 13 13 13 13 11 11 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 11 13 2 16 4 15 6 9 6 9 14 28 14 28 5 9 13 29 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 5 6 5 6 5 6 25 26 27 25 26 27 25 26 27 6 29 6 29 3 4 3 115.7144 -70.8258 7.1546 -171.5729 0.6241 -176.8247 174.9384 -4.5798 0.6474 -178.8708 -174.914 6.5177 -0.7288 -179.2971 -0.2747 179.2246 -0.1875 179.7901 177.5097 -61.1628 55.8861 -60.2933 61.0342 178.0832 56.6878 178.0153 -64.9357 65.9961 -56.9034 -174.5347 -56.7651 -179.6646 62.7042 -172.4104 64.6902 -52.9411 -179.8634 58.1284 -57.7107 58.277 -63.7312 -179.5703 -58.1145 179.8773 64.0382 -98.9304 81.6503 24.0612 -155.3581 140.4817 -38.9377 60.6517 -179.2216 -59.0013 -177.6154 -57.4886 62.7317 -61.2816 58.8451 179.0654 0.5556 -179.4199 178.8805 -1.095 -130.0351 52.4918 51.2492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324439 0.000000 3.506166 2.622551 0.000000 2.638234 3.489981 2.287725 0.000000 1.384287 2.693755 4.626748 4.022244 0.000000 3.553360 4.226161 6.554143 6.156045 2.220804 0.000000 4.259618 4.334711 6.167906 6.120842 3.674811 3.027940 0.000000 4.428864 3.673102 5.635494 6.151115 3.930874 3.534601 1.531846 0.000000 2.978033 3.766020 5.457964 4.959304 2.486676 2.490931 1.532874 2.559302 0.000000 5.953745 4.985168 6.836567 7.565614 5.417072 4.689306 2.526000 1.529163 3.907508 0.000000 2.456312 3.365497 5.460934 4.966390 1.350409 1.295583 2.539605 3.100208 1.508790 4.502996 0.000000 6.580526 5.096280 6.835854 7.990729 6.144429 5.643164 3.879664 2.520488 5.079084 1.520445 5.466418 0.000000 2.449601 3.362557 5.445884 4.948472 1.366437 2.266557 4.617097 4.751058 3.616326 6.122593 2.173781 6.731540 0.000000 3.522310 4.200623 6.536590 6.137000 2.172584 1.372425 4.276294 4.517834 3.574535 5.706786 2.097277 6.426882 1.375121 0.000000 1.361125 1.216191 2.334212 2.404936 2.296383 4.271617 4.480886 4.209839 3.538869 5.650976 3.207381 5.995884 3.198132 4.245537 0.000000 2.340782 2.393641 1.341564 1.214363 3.615699 5.686756 5.575261 5.343843 4.600175 6.716211 4.537106 6.990629 4.521286 5.666409 1.512107 0.000000 4.930296 5.100927 7.134081 7.021419 4.087422 2.797318 1.097337 2.160259 2.165093 2.748501 2.786392 4.170563 4.788454 4.135223 5.291759 6.494196 0.000000 4.906680 5.030772 6.515766 6.425408 4.533330 4.044752 1.097088 2.157798 2.148143 2.743967 3.464681 4.149888 5.590429 5.315669 5.087094 5.969895 1.760477 0.000000 4.168396 3.248504 5.563661 6.142713 3.475841 2.990856 2.171665 1.096047 2.815348 2.152735 2.776723 2.750564 4.039734 3.755347 3.944684 5.259366 2.518676 3.070821 0.000000 4.127288 3.136371 4.741752 5.439320 3.978782 4.171792 2.159483 1.096842 2.784356 2.160527 3.443852 2.741531 4.955811 5.018682 3.657550 4.587688 3.064420 2.503091 1.764273 0.000000 2.555861 3.304734 4.568989 4.069221 2.612393 3.364859 2.153380 2.803971 1.095648 4.203891 2.163935 5.212423 3.931658 4.231965 2.914703 3.733836 3.061814 2.464027 3.173417 2.581737 0.000000 3.536032 4.744213 6.231241 5.387223 3.077577 2.890269 2.152708 3.490094 1.096888 4.675727 2.118644 5.975438 4.131509 4.005922 4.337761 5.252685 2.484859 2.433934 3.817536 3.765316 1.757962 0.000000 6.448905 5.654760 7.713848 8.310766 5.702210 4.542684 2.770706 2.162900 4.206395 1.096174 4.648170 2.147356 6.245424 5.594920 6.308335 7.493394 2.538815 3.094215 2.494750 3.067844 4.743235 4.852348 0.000000 6.431866 5.608871 7.162870 7.817903 6.028870 5.392831 2.747647 2.163405 4.180485 1.096195 5.075807 2.145224 6.881833 6.514735 6.147436 7.053637 3.062256 2.508706 3.062486 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4.545281 5.084636 7.467971 7.125918 3.228105 2.142604 5.098700 5.286162 4.555052 6.316368 3.126102 6.967147 2.206384 1.080252 5.222768 6.643820 4.785465 6.152262 4.443934 5.885378 5.279363 4.924349 6.057091 7.185605 7.471281 7.816300 6.386898 2.767686 0.000000 4.265986 3.602858 0.981008 2.443694 5.479663 7.461122 6.975196 6.490579 6.241049 7.651310 6.329684 7.631316 6.312636 7.445455 3.220317 1.938554 7.974117 7.229513 6.491163 5.547343 5.286019 6.940349 8.567195 7.895206 6.883064 8.611920 7.646847 6.216061 8.383732 0.000000 0.5992207 0.3592425 0.2666782 -13.99093 -10.08377 -10.08209 -9.96453 -9.94001 -9.92060 -9.90409 -9.88295 -9.87532 -9.87309 -9.86622 -1.13101 -1.08439 -1.02781 -1.00195 -0.96397 -0.82784 -0.74268 -0.71519 -0.70380 -0.66987 -0.64595 -0.61015 -0.58052 -0.54336 -0.54066 -0.51168 -0.49930 -0.48670 -0.47995 -0.45332 -0.43851 -0.43190 -0.42648 -0.41591 -0.40408 -0.39942 -0.37978 -0.37207 -0.37038 -0.35726 -0.34730 -0.33765 -0.33144 -0.32194 -0.31374 -0.30819 -0.28931 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4.664515 2.570812 2.558591 1.556252 2.600065 0.000000 5.103244 4.720324 6.435787 5.167913 5.057056 5.366665 2.574035 1.545589 3.975658 0.000000 2.510051 3.827411 5.813000 4.907260 1.401489 1.349172 2.560818 3.174933 1.500091 4.602811 0.000000 5.522486 4.561173 6.007547 5.089896 5.713088 6.401442 3.953328 2.573314 5.172928 1.544043 5.597427 0.000000 2.530393 3.168294 5.269559 5.338387 1.404525 2.306850 4.639197 4.695935 3.750459 6.045672 2.309165 6.611504 0.000000 3.600891 4.251908 6.575700 6.400000 2.194510 1.410302 4.523539 4.918609 3.693621 6.169471 2.224501 6.959059 1.391608 0.000000 1.426431 1.232856 2.385076 2.465010 2.418594 4.515262 4.413468 3.609979 4.005522 4.835527 3.507468 4.853459 3.187121 4.357925 0.000000 2.371376 2.480442 1.383694 1.244392 3.712232 5.836078 5.176667 4.273650 4.818122 5.352023 4.679849 5.169367 4.599363 5.791605 1.533230 0.000000 4.603557 5.122161 7.264757 5.944008 3.898778 3.158991 1.107339 2.183660 2.180490 2.825738 2.782720 4.260302 4.756851 4.350161 5.071384 6.023460 0.000000 4.703391 5.596621 7.092739 5.302619 4.475153 4.309212 1.108594 2.178809 2.170807 2.790819 3.482996 4.232975 5.658122 5.530916 5.216563 5.745799 1.780525 0.000000 3.208317 2.837762 5.059999 4.190458 3.005847 3.682366 2.183937 1.109326 2.860513 2.172549 2.867829 2.793960 3.913565 4.215378 3.011850 3.984817 2.525234 3.096615 0.000000 3.282875 3.584418 4.759503 3.158851 3.668608 4.674146 2.181335 1.111260 2.815195 2.179267 3.508492 2.799817 4.922716 5.388209 3.192822 3.493458 3.098451 2.541619 1.785193 0.000000 2.656286 4.432331 5.502726 3.823398 2.707319 3.392027 2.191038 2.828077 1.106251 4.256302 2.139657 5.284163 4.051248 4.316547 3.650965 4.156360 3.095631 2.530671 3.188707 2.589336 0.000000 3.957800 5.574764 7.123915 5.591140 3.346214 2.742535 2.182856 3.534154 1.104730 4.751169 2.108001 6.075521 4.353330 4.031753 5.036419 5.815286 2.519819 2.444131 3.873768 3.794555 1.784930 0.000000 5.662517 5.177863 7.238936 6.124973 5.345107 5.247706 2.799140 2.177148 4.268246 1.109028 4.747587 2.182106 6.161099 6.067505 5.459437 6.187335 2.596052 3.106925 2.520850 3.092760 4.793909 4.923300 0.000000 5.712434 5.625682 7.040607 5.481769 5.748721 5.986456 2.798074 2.179086 4.242652 1.109269 5.163247 2.182767 6.849813 6.935043 5.567870 5.891834 3.152693 2.556051 3.088764 2.532177 4.425715 4.865323 1.775481 0.000000 5.350470 4.505499 5.399104 4.367212 5.816140 6.815112 4.280833 2.846271 5.329671 2.198255 5.841584 1.106729 6.824410 7.345473 4.603820 4.594061 4.826741 4.461767 3.170486 2.619397 5.207808 6.272809 3.108380 2.543638 0.000000 6.626648 5.582689 6.975044 6.088768 6.774171 7.311561 4.771792 3.537110 6.110398 2.203852 6.586070 1.105554 7.630260 7.899917 5.937595 6.206228 4.950448 4.919239 3.805932 3.819126 6.270543 6.941321 2.525871 2.535111 1.786989 0.000000 5.274859 3.903479 5.633813 5.135870 5.394972 6.157896 4.273030 2.832746 5.337228 2.197582 5.459295 1.106314 6.108371 6.510648 4.447112 4.946729 4.475180 4.795643 2.599025 3.153067 5.511378 6.307281 2.551778 3.108572 1.786583 1.787667 0.000000 2.838180 3.071011 4.927028 5.457455 2.189161 3.377617 5.566246 5.418247 4.714436 6.726364 3.335849 7.088913 1.084911 2.282398 3.197090 4.536610 5.736000 6.586461 4.554656 5.538508 4.872147 5.370903 6.893380 7.583150 7.231007 8.111330 6.477882 0.000000 4.638110 5.080603 7.468362 7.447571 3.262075 2.178386 5.421781 5.851810 4.668282 6.999944 3.249133 7.777488 2.234106 1.086963 5.317786 6.778515 5.090887 6.419685 5.109866 6.401855 5.357025 4.882171 6.771693 7.792939 8.244289 8.663769 7.264760 2.818596 0.000000 4.193289 3.869243 0.996739 2.458141 5.534365 7.714983 7.089339 6.069103 6.770804 6.933691 6.609042 6.423409 6.209068 7.507067 3.271232 1.968516 7.944612 7.589458 5.778164 5.231763 6.043807 7.744716 7.817724 7.432330 5.677268 7.333617 6.154598 5.884941 8.421974 0.000000 0.5100755 0.4423838 0.2901314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7088 LenP2D= 23344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.99D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.288444793986 -798.270426410949 0.018018383037 -798.370334544388 -0.099908133439 -797.151062109862 1.219272434526 -798.716110248342 -1.565048138480 -798.735560774995 -0.019450526653 -798.771475943426 -0.035915168431 -798.774665031366 -0.003189087940 -798.775496607026 -0.000831575660 -798.775570831949 -0.000074224923 -798.775574747960 -0.000003916011 -798.775655841613 -0.000081093653 -798.775655999471 -0.000000157859 -798.775656070204 -0.000000070732 -798.775656125820 -0.000000055616 -798.775656152204 -0.000000026384 -798.775656153564 -0.000000001360 -798.775656153639 -0.000000000075 -798.775656153673 -0.000000000033 -798.775656153661 0.000000000012 -798.775656154 20 7.965530028882e+02 -4.122038782463e+03 1.399458462088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08778030e+00 -8.27758110e-01 -1.32155258e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015183768 0.020124127 -0.024597707 0.028349184 -0.000876236 0.023748559 0.005426997 -0.022512564 0.018217228 -0.036005476 0.012597401 -0.036851098 0.004755845 0.017297441 0.011801044 0.027707704 0.021487072 0.009868786 -0.000414450 0.001408217 0.003034791 0.005332831 0.003070938 -0.006296709 0.002663940 0.005778021 -0.000288428 -0.004232511 -0.000869063 0.002358605 0.017395479 -0.072610879 -0.079243351 0.004918852 -0.003614718 0.002405673 -0.028594728 0.018981934 0.033296860 0.000027302 0.028185260 0.028822861 -0.015189799 -0.033498098 0.008218455 0.018729650 0.010801948 0.008407553 0.003132622 0.005036507 0.001012982 0.001547552 -0.003921233 -0.006266148 -0.002471643 0.003965572 0.005402033 -0.006046271 -0.006218478 0.000586805 -0.006506637 -0.003130972 -0.000036010 -0.000740269 0.003226752 -0.007068280 0.005084395 0.006077661 -0.000867113 0.002140022 -0.002586015 -0.007840286 -0.005081356 -0.005293561 0.000399016 0.006124158 -0.004821952 0.002934677 -0.001784196 0.002544071 0.006500332 -0.002016499 0.001754455 0.002483121 0.000400617 0.003854559 0.003666482 -0.009469547 -0.006238167 -0.003810732 0.079243351 0.017265580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.801700916899 -798.801745705232 -0.000044788333 -798.801743796300 0.000001908932 -798.801771172773 -0.000027376474 -798.801770299990 0.000000872783 -798.801771517182 -0.000001217192 -798.801771569257 -0.000000052076 -798.801771604642 -0.000000035384 -798.801771605757 -0.000000001115 -798.801771605982 -0.000000000225 -798.801771605986 -0.000000000004 -798.801771606019 -0.000000000033 -798.801771606 12 7.952168858264e+02 -4.111157102091e+03 1.394948365098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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0.50854 0.25652 0.51362 0.28887 0.51380 0.29483 0.51084 0.28151 0.51134 0.27304 0.51025 0.27355 0.50754 0.22078 0.51265 0.23133 0.46723 0.12934 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.199011 -0.144050 -0.381903 -0.177064 -0.141287 -0.085830 -0.376771 -0.342482 -0.481184 -0.356501 0.239440 -0.695540 -0.166288 -0.306102 0.236057 0.133938 0.219215 0.202105 0.212052 0.187371 0.229439 0.234938 0.197504 0.191364 0.207643 0.215619 0.216195 0.271681 0.256015 0.403437 0.00000 -1.05171508e+00 -9.52293521e-01 3.56846202e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6732 -2.4205 0.0907 3.6073 -85.7928 -93.3093 -98.4954 1.8535 -4.0806 2.0062 6.7396 -0.7768 -5.9629 1.8535 -4.0806 2.0062 -126.7370 -14.3688 -33.6658 -79.8196 -38.3049 -0.3218 -17.7384 27.0205 27.7399 5.4988 -2051.4680 -2345.2514 -699.1389 131.6442 162.9244 91.6158 109.1754 169.3609 74.8579 -662.3810 -489.3454 -512.8545 7.6243 25.8697 -18.2105 0 -798.8017716 5.092E-9 2.228E-5 5.0107605,-0.5775197,-4.4332408,1.3780414,-3.0338537,1.4915369 C01 [X(C10H14N2O4)] -1.0517151 -0.9522935 0.0356846 @ 0.000005390 0.000009970 -0.000001128 -0.000019843 -0.000005327 -0.000025547 -0.000017555 -0.000012466 0.000016772 -0.000030118 -0.000000300 0.000017212 0.000011217 -0.000008312 -0.000026670 0.000019062 0.000034871 0.000017512 0.000001165 -0.000018884 -0.000025289 0.000015847 0.000040587 0.000025381 0.000007947 0.000013489 -0.000026289 0.000011204 -0.000011116 -0.000017162 -0.000100791 -0.000019633 0.000035042 -0.000003180 -0.000001014 0.000018665 -0.000001645 -0.000027102 0.000019097 0.000009885 -0.000013575 -0.000017085 -0.000003105 0.000033514 0.000036024 0.000089587 -0.000045176 -0.000057948 -0.000003600 0.000014418 0.000002024 0.000012484 -0.000003985 0.000019017 0.000006878 0.000000890 -0.000009363 0.000002553 -0.000023305 -0.000011249 0.000009343 0.000003733 0.000006253 -0.000001728 -0.000000418 0.000016364 -0.000007583 0.000002296 0.000011176 0.000010727 0.000010395 0.000006654 0.000006804 0.000007841 -0.000004033 0.000004945 0.000012595 0.000000010 0.000003877 0.000003772 -0.000002814 -0.000017581 0.000008768 -0.000012520 -0.000019208 0.000000177 0.000005869 -0.000002981 -0.000006703 -0.000015974 212.11799999999988 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000050933 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13245.inp" -scrdir="/scratch/" chk=000050933-Freq.chk nprocshared=8 mem=31GB #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 000050933 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000172 0.000051 0.085930 0.031283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.1900708655 188 440 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375443 0.000000 3.410321 2.928666 0.000000 2.866950 3.481660 2.337950 0.000000 1.444912 2.785850 4.673710 4.220189 0.000000 3.604905 4.581979 6.853331 6.189853 2.219501 0.000000 3.921852 4.678588 6.480495 4.961669 3.525487 3.383765 0.000000 3.635698 3.712626 5.482144 4.148907 3.587550 4.122757 1.544666 0.000000 3.059662 4.523926 6.126324 4.664514 2.570812 2.558591 1.556252 2.600065 0.000000 5.103244 4.720323 6.435787 5.167913 5.057056 5.366665 2.574035 1.545590 3.975657 0.000000 2.510051 3.827411 5.813000 4.907260 1.401489 1.349172 2.560818 3.174934 1.500092 4.602811 0.000000 5.522486 4.561173 6.007547 5.089897 5.713088 6.401443 3.953329 2.573315 5.172928 1.544043 5.597428 0.000000 2.530393 3.168294 5.269559 5.338387 1.404524 2.306850 4.639196 4.695934 3.750459 6.045672 2.309164 6.611503 0.000000 3.600891 4.251908 6.575700 6.400000 2.194510 1.410302 4.523539 4.918609 3.693621 6.169472 2.224500 6.959059 1.391608 0.000000 1.426431 1.232856 2.385077 2.465011 2.418594 4.515262 4.413468 3.609978 4.005521 4.835527 3.507468 4.853459 3.187121 4.357925 0.000000 2.371375 2.480443 1.383694 1.244391 3.712232 5.836078 5.176667 4.273650 4.818121 5.352023 4.679849 5.169367 4.599363 5.791605 1.533230 0.000000 4.603557 5.122161 7.264757 5.944008 3.898778 3.158990 1.107339 2.183660 2.180489 2.825739 2.782720 4.260303 4.756850 4.350161 5.071384 6.023460 0.000000 4.703391 5.596621 7.092740 5.302619 4.475153 4.309212 1.108594 2.178809 2.170807 2.790818 3.482996 4.232975 5.658121 5.530916 5.216563 5.745799 1.780524 0.000000 3.208318 2.837762 5.060000 4.190458 3.005848 3.682366 2.183938 1.109326 2.860513 2.172549 2.867830 2.793960 3.913564 4.215378 3.011850 3.984817 2.525234 3.096615 0.000000 3.282875 3.584418 4.759503 3.158851 3.668608 4.674147 2.181335 1.111260 2.815195 2.179267 3.508493 2.799818 4.922716 5.388209 3.192822 3.493458 3.098451 2.541619 1.785193 0.000000 2.656286 4.432331 5.502726 3.823398 2.707318 3.392026 2.191037 2.828077 1.106250 4.256302 2.139657 5.284163 4.051247 4.316547 3.650965 4.156360 3.095630 2.530671 3.188707 2.589336 0.000000 3.957800 5.574764 7.123915 5.591140 3.346215 2.742536 2.182855 3.534154 1.104730 4.751169 2.108002 6.075521 4.353330 4.031753 5.036419 5.815286 2.519819 2.444131 3.873769 3.794555 1.784930 0.000000 5.662517 5.177863 7.238937 6.124973 5.345107 5.247706 2.799141 2.177148 4.268246 1.109028 4.747588 2.182105 6.161099 6.067506 5.459436 6.187335 2.596052 3.106925 2.520850 3.092760 4.793909 4.923300 0.000000 5.712435 5.625682 7.040608 5.481769 5.748722 5.986457 2.798075 2.179087 4.242652 1.109269 5.163248 2.182767 6.849813 6.935044 5.567870 5.891834 3.152694 2.556052 3.088764 2.532177 4.425715 4.865323 1.775481 0.000000 5.350471 4.505498 5.399104 4.367212 5.816141 6.815112 4.280834 2.846272 5.329671 2.198255 5.841584 1.106728 6.824410 7.345473 4.603820 4.594061 4.826742 4.461768 3.170486 2.619397 5.207808 6.272809 3.108380 2.543638 0.000000 6.626647 5.582688 6.975044 6.088768 6.774170 7.311560 4.771793 3.537110 6.110397 2.203851 6.586070 1.105553 7.630259 7.899917 5.937594 6.206227 4.950448 4.919238 3.805932 3.819126 6.270542 6.941321 2.525870 2.535111 1.786988 0.000000 5.274859 3.903478 5.633813 5.135870 5.394972 6.157896 4.273031 2.832746 5.337228 2.197582 5.459295 1.106314 6.108370 6.510648 4.447112 4.946728 4.475180 4.795643 2.599025 3.153067 5.511377 6.307281 2.551778 3.108572 1.786582 1.787667 0.000000 2.838180 3.071011 4.927028 5.457454 2.189161 3.377617 5.566246 5.418246 4.714436 6.726364 3.335848 7.088913 1.084911 2.282397 3.197089 4.536610 5.735999 6.586461 4.554656 5.538508 4.872146 5.370903 6.893380 7.583151 7.231007 8.111330 6.477882 0.000000 4.638110 5.080604 7.468363 7.447571 3.262076 2.178386 5.421781 5.851810 4.668283 6.999945 3.249133 7.777488 2.234106 1.086964 5.317786 6.778516 5.090887 6.419685 5.109866 6.401856 5.357024 4.882171 6.771694 7.792940 8.244290 8.663769 7.264760 2.818596 0.000000 4.193289 3.869243 0.996739 2.458141 5.534365 7.714983 7.089339 6.069103 6.770803 6.933691 6.609042 6.423410 6.209068 7.507067 3.271232 1.968516 7.944611 7.589458 5.778164 5.231763 6.043807 7.744716 7.817724 7.432330 5.677268 7.333617 6.154597 5.884941 8.421975 0.000000 C10H14N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:12,10,8,7,9,14,13,11,16,15,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:30OO1OO1NN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s7;s7;s8;s5s6s9;s10;s5;s6s13;s1s2;s3s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5100756 0.4423838 0.2901314 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= 7750 NPrTT= 39718 LenC2= 7088 LenP2D= 23344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.99D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.334271512804 -798.302804625772 0.031466887031 -798.331886938569 -0.029082312796 -797.107102236563 1.224784702006 -798.729769044339 -1.622666807777 -798.735352120648 -0.005583076309 -798.797030501590 -0.061678380942 -798.800441539223 -0.003411037634 -798.801637673820 -0.001196134597 -798.801773606921 -0.000135933101 -798.801780739957 -0.000007133036 -798.801714342970 0.000066396986 -798.801713980334 0.000000362636 -798.801714526617 -0.000000546283 -798.801714600705 -0.000000074087 -798.801714628349 -0.000000027644 -798.801714631919 -0.000000003570 -798.801714632565 -0.000000000646 -798.801714632587 -0.000000000022 -798.801714632594 -0.000000000006 -798.801714633 20 7.952171751682e+02 -4.111157462546e+03 1.394948501879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.88D+02 9.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 2.20D+02 3.98D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 1.24D+00 1.56D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 4.61D-04 1.84D-03. 57 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 7.43D-08 2.79D-05. 10 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 4.59D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 9.77D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.916 -0.916 126.224 -3.026 17.048 113.258 288.671 16.467 201.582 -8.970 47.047 240.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.300S 2017-05-16T09:54:05.000+02:00 -18.88813 -18.85833 -18.82492 -18.81894 -14.11796 -13.99662 -10.09211 -10.08674 -9.97340 -9.94729 -9.92787 -9.91121 -9.89524 -9.88766 -9.88730 -9.87761 -1.08605 -1.06311 -1.01410 -0.98970 -0.93150 -0.79747 -0.73930 -0.70931 -0.69457 -0.66798 -0.62003 -0.60850 -0.56435 -0.54841 -0.52955 -0.51487 -0.49314 -0.47749 -0.46194 -0.45005 -0.43839 -0.42883 -0.41989 -0.40956 -0.40195 -0.39337 -0.38548 -0.37647 -0.37218 -0.35815 -0.35065 -0.33778 -0.32598 -0.32073 -0.31405 -0.31021 -0.29556 -0.28315 -0.27872 -0.27577 -0.26859 -0.25077 -0.22469 -0.21176 -0.13647 -0.07084 -0.03645 -0.02665 0.00667 0.00844 0.06132 0.08416 0.09086 0.10105 0.10760 0.11189 0.12383 0.12789 0.13830 0.14380 0.14668 0.15743 0.15982 0.16423 0.17317 0.17884 0.18655 0.19268 0.19749 0.19850 0.21086 0.21506 0.22414 0.23246 0.24065 0.24504 0.26613 0.27196 0.27823 0.28577 0.29201 0.29663 0.30802 0.31743 0.32650 0.33747 0.34107 0.34586 0.35370 0.36472 0.37212 0.37636 0.39153 0.39529 0.40136 0.41465 0.42377 0.43745 0.44821 0.45434 0.46615 0.47704 0.48776 0.49242 0.51453 0.53011 0.55703 0.56157 0.57537 0.58625 0.59906 0.60352 0.61425 0.63686 0.66861 0.68030 0.70567 0.71245 0.75044 0.75841 0.77108 0.79048 0.80277 0.83195 0.84291 0.85866 0.86609 0.88370 0.89298 0.89605 0.93283 0.95825 0.97199 1.01215 1.03054 1.04727 1.05638 1.07132 1.09340 1.10282 1.10939 1.12790 1.14884 1.15556 1.20174 1.22848 1.27489 1.29978 1.32572 1.38587 1.44417 1.50549 1.52391 1.61179 1.67995 1.71931 22.25341 22.40333 22.43823 22.46281 22.53739 22.60774 22.62155 22.64680 22.66682 22.68574 31.40320 31.52783 41.39431 41.45805 41.47179 41.48994 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.199055 -0.144011 -0.381912 -0.177093 -0.141448 -0.085912 -0.376822 -0.342226 -0.481046 -0.356488 0.239587 -0.695488 -0.166229 -0.306087 0.236049 0.133950 0.219207 0.202097 0.211969 0.187264 0.229372 0.234928 0.197480 0.191348 0.207621 0.215602 0.216176 0.271725 0.256010 0.403431 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 O O O O N N C C C C C C C C C C -0.199055 -0.144011 0.021519 -0.177093 -0.141448 -0.085912 0.044481 0.057008 -0.016746 0.032340 0.239587 -0.056089 0.105496 -0.050077 0.236049 0.133950 0.00000 -1.33611245e+00 -4.04374112e-01 2.55408014e-01 1.64915717e+02 -9.15829981e-01 1.26223707e+02 -3.02641367e+00 1.70477807e+01 1.13257564e+02 -16.5197 -9.1764 -6.0001 -0.0007 -0.0005 -0.0001 10.3246 18.1996 29.5056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3717 17.9698 28.3210 44.4079 50.7445 63.3099 79.0712 108.7687 146.0863 158.6160 188.8539 225.0750 230.2834 247.5419 301.1874 322.7885 356.4781 382.9656 430.9695 468.5897 539.4389 594.7473 597.4082 636.6599 652.3737 688.3587 700.1437 708.5119 736.5906 749.2967 788.1920 800.8643 835.4974 838.6345 866.8609 908.4625 929.5825 962.8291 982.2431 1014.5085 1047.9412 1050.3680 1082.2398 1088.2873 1107.7756 1121.6607 1153.1197 1184.8765 1210.4029 1223.5572 1265.7936 1279.9056 1290.5388 1301.2746 1308.4455 1327.2463 1335.5666 1353.7906 1361.4724 1386.6699 1453.5055 1459.7719 1466.7520 1468.1107 1476.1798 1479.2407 1488.7907 1512.8061 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