Gaussian 09 GINC-KIMIK2102 CBGUSER 000030198 EM64L-G09RevD.01 1-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 336.0831999999999 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22068.inp" -scrdir="/scratch/" chk=000030198.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030198 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 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 18 18 18 19 19 19 20 20 21 21 22 22 23 23 20 21 14 18 15 19 16 22 17 23 14 15 14 15 16 17 16 17 20 22 24 21 23 25 26 27 28 29 30 31 32 33 1.4237 1.4203 1.4195 1.4295 1.4194 1.4295 1.4216 1.4239 1.4217 1.4238 1.2315 1.2316 1.2331 1.2332 1.2316 1.2317 1.2331 1.2332 1.523 1.5244 1.0989 1.5232 1.5244 1.0989 1.0977 1.0949 1.0976 1.0949 1.0972 1.0979 1.0972 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 15 16 17 2 2 6 3 3 7 4 4 10 5 5 11 2 2 2 20 20 22 3 3 3 21 21 23 1 1 1 18 18 26 1 1 1 19 19 28 4 4 4 18 18 30 5 5 5 19 19 32 1 2 3 4 5 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 18 19 22 23 6 8 8 7 9 9 10 12 12 11 13 13 20 22 24 22 24 24 21 23 25 23 25 25 18 26 27 26 27 27 19 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 111.443 113.2541 113.2488 113.4679 113.464 112.5617 117.8747 129.5636 112.5721 117.8798 129.5481 112.7716 117.6766 129.5518 112.7767 117.6758 129.5475 107.9826 108.7081 112.5468 111.4503 111.1756 104.9815 107.9761 108.7044 112.5509 111.4489 111.1815 104.9831 108.9435 109.8454 109.0413 110.4935 112.05 106.4272 108.9347 109.9191 109.1036 110.4588 112.0081 106.3801 109.8323 110.7208 108.89 109.8337 107.9574 109.5538 109.8338 110.7181 108.8893 109.8398 107.9634 109.5435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 20 20 20 18 18 14 14 14 19 19 15 15 15 22 22 16 16 16 23 23 17 17 17 8 9 12 13 2 2 2 22 22 22 24 24 24 2 2 2 20 20 20 24 24 24 3 3 3 23 23 23 25 25 25 3 3 3 21 21 21 25 25 25 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 7 10 11 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 14 14 18 18 18 15 15 19 19 19 16 16 22 22 22 17 17 23 23 23 14 15 16 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 18 26 27 19 28 29 6 8 20 22 24 7 9 21 23 25 10 12 18 30 31 11 13 19 32 33 2 3 4 5 1 26 27 1 26 27 1 26 27 4 30 31 4 30 31 4 30 31 1 28 29 1 28 29 1 28 29 5 32 33 5 32 33 5 32 33 179.1177 -59.7246 56.5465 179.1144 -59.7305 56.5613 0.006 -179.9775 79.9957 -158.9507 -43.095 -0.0031 -179.9814 80.0051 -158.949 -43.0912 0.0094 -179.9823 179.9965 -58.5331 61.9742 0.0056 -179.9763 -179.998 -58.5207 61.9718 -179.9811 -179.9751 -179.9904 -179.9793 178.1283 57.3675 -61.1297 58.7977 -61.963 179.5398 -57.95 -178.7108 62.792 -59.1252 178.8745 59.4738 59.7734 -62.227 178.3724 -179.7685 58.2312 -61.1694 178.1238 57.2991 -61.0889 58.8027 -62.022 179.59 -57.9499 -178.7746 62.8374 -59.1204 178.8777 59.4823 59.767 -62.235 178.3696 -179.7675 58.2306 -61.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10028 LenP2D= 31285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.98D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00443 0.00460 0.00461 0.00780 0.01008 0.01012 0.01037 0.01060 0.01125 0.01301 0.01374 0.01376 0.01403 0.02896 0.02897 0.02909 0.03843 0.04184 0.04919 0.04939 0.05154 0.05478 0.05568 0.05682 0.05690 0.05700 0.05924 0.05937 0.05981 0.07642 0.07659 0.10823 0.10874 0.11001 0.11153 0.13289 0.13408 0.13417 0.13493 0.14912 0.17038 0.19139 0.19541 0.19611 0.21467 0.21994 0.22041 0.22239 0.23375 0.24906 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25012 0.25104 0.26079 0.27330 0.29945 0.30071 0.30280 0.31438 0.32366 0.33798 0.33803 0.33899 0.33910 0.33948 0.33996 0.34042 0.34257 0.34336 0.35020 0.40742 0.41059 0.41619 0.41884 0.42177 0.42214 0.42539 0.45031 0.50305 0.78607 0.89569 0.89782 0.89798 0.90117 0.90399 0.90438 0.91454 RFO step: Lambda=-4.22348839D-08. 1 2 0.00167844 0.00000079 0.00000038 0.00000001 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 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 2.77411 2.77410 2.91612 2.81414 2.91612 2.81414 2.88452 2.80739 2.88451 2.80739 2.39705 2.39706 2.36469 2.36469 2.39791 2.39791 2.36933 2.36933 2.90600 2.89028 2.09172 2.90600 2.89028 2.09172 2.09271 2.09490 2.09271 2.09490 2.08608 2.08506 2.08608 2.08506 1.96149 1.96759 1.96759 1.94857 1.94857 2.04307 1.95053 2.28958 2.04307 1.95053 2.28958 2.03399 1.96038 2.28882 2.03399 1.96038 2.28882 1.90925 1.85974 1.90497 1.99843 1.90641 1.88295 1.90925 1.85973 1.90497 1.99843 1.90642 1.88296 1.84008 1.93659 1.92441 1.92687 1.92071 1.91419 1.84008 1.93659 1.92441 1.92687 1.92071 1.91419 1.85925 1.91666 1.91972 1.90518 1.93751 1.92442 1.85925 1.91666 1.91972 1.90518 1.93751 1.92442 -3.02907 -0.94278 1.18156 -3.02919 -0.94290 1.18144 0.01057 -3.13332 1.54459 -2.56941 -0.54038 0.01057 -3.13332 1.54458 -2.56943 -0.54040 -0.00916 3.13405 -3.06955 -1.00854 1.11238 -0.00917 3.13404 -3.06940 -1.00840 1.11252 3.13875 3.13875 -3.13961 -3.13960 -3.09043 1.10004 -1.01541 1.10712 -0.98560 -3.10104 -1.00634 -3.09907 1.06868 -1.18698 3.02767 0.90280 0.92616 -1.14238 3.01594 3.05250 0.98396 -1.14091 -3.09044 1.10003 -1.01541 1.10712 -0.98560 -3.10104 -1.00635 -3.09907 1.06867 -1.18697 3.02767 0.90280 0.92617 -1.14237 3.01594 3.05251 0.98397 -1.14090 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00004 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0.00033 0.00039 0.00028 2.77413 2.77412 2.91639 2.81415 2.91639 2.81415 2.88449 2.80750 2.88448 2.80750 2.39702 2.39702 2.36460 2.36460 2.39791 2.39791 2.36928 2.36928 2.90598 2.89025 2.09172 2.90598 2.89025 2.09172 2.09272 2.09490 2.09272 2.09490 2.08606 2.08504 2.08606 2.08504 1.96147 1.96750 1.96750 1.94855 1.94855 2.04299 1.95052 2.28968 2.04298 1.95052 2.28968 2.03397 1.96039 2.28882 2.03397 1.96039 2.28882 1.90924 1.85977 1.90496 1.99844 1.90640 1.88294 1.90924 1.85977 1.90496 1.99844 1.90640 1.88295 1.84010 1.93657 1.92442 1.92690 1.92070 1.91417 1.84010 1.93657 1.92442 1.92690 1.92070 1.91417 1.85925 1.91662 1.91966 1.90516 1.93756 1.92449 1.85925 1.91662 1.91966 1.90516 1.93756 1.92449 -3.03001 -0.94368 1.18062 -3.03002 -0.94369 1.18062 0.01079 -3.13320 1.54492 -2.56905 -0.54002 0.01079 -3.13320 1.54492 -2.56906 -0.54003 -0.00908 3.13412 -3.06930 -1.00834 1.11260 -0.00909 3.13411 -3.06918 -1.00823 1.11272 3.13863 3.13863 -3.13962 -3.13962 -3.09061 1.09986 -1.01558 1.10690 -0.98582 -3.10126 -1.00655 -3.09927 1.06848 -1.18662 3.02809 0.90310 0.92654 -1.14194 3.01626 3.05285 0.98437 -1.14061 -3.09061 1.09986 -1.01557 1.10690 -0.98582 -3.10125 -1.00655 -3.09927 1.06848 -1.18664 3.02807 0.90308 0.92652 -1.14196 3.01624 3.05284 0.98436 -1.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.006513 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.717012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 18 18 18 19 19 19 20 20 21 21 22 22 23 23 20 21 14 18 15 19 16 22 17 23 14 15 14 15 16 17 16 17 20 22 24 21 23 25 26 27 28 29 30 31 32 33 1.468 1.468 1.5431 1.4892 1.5431 1.4892 1.5264 1.4856 1.5264 1.4856 1.2685 1.2685 1.2513 1.2513 1.2689 1.2689 1.2538 1.2538 1.5378 1.5295 1.1069 1.5378 1.5295 1.1069 1.1074 1.1086 1.1074 1.1086 1.1039 1.1034 1.1039 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 20 14 15 16 17 2 2 6 3 3 7 4 4 10 5 5 11 2 2 2 20 20 22 3 3 3 21 21 23 1 1 1 18 18 26 1 1 1 19 19 28 4 4 4 18 18 30 5 5 5 19 19 32 1 2 3 4 5 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 18 19 22 23 6 8 8 7 9 9 10 12 12 11 13 13 20 22 24 22 24 24 21 23 25 23 25 25 18 26 27 26 27 27 19 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 112.3853 112.7347 112.7348 111.6446 111.6447 117.0592 111.7571 131.1835 117.0593 111.7571 131.1834 116.5389 112.3213 131.1397 116.539 112.3213 131.1396 109.3919 106.555 109.1468 114.5018 109.2294 107.8854 109.392 106.5549 109.1468 114.5016 109.2296 107.8854 105.4291 110.9586 110.2605 110.4018 110.0487 109.6748 105.429 110.9585 110.2606 110.4017 110.0487 109.6748 106.5272 109.8163 109.992 109.159 111.0111 110.2609 106.5272 109.8164 109.9918 109.159 111.0112 110.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 20 20 20 18 18 14 14 14 19 19 15 15 15 22 22 16 16 16 23 23 17 17 17 8 9 12 13 2 2 2 22 22 22 24 24 24 2 2 2 20 20 20 24 24 24 3 3 3 23 23 23 25 25 25 3 3 3 21 21 21 25 25 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 7 10 11 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 14 14 18 18 18 15 15 19 19 19 16 16 22 22 22 17 17 23 23 23 14 15 16 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 18 26 27 19 28 29 6 8 20 22 24 7 9 21 23 25 10 12 18 30 31 11 13 19 32 33 2 3 4 5 1 26 27 1 26 27 1 26 27 4 30 31 4 30 31 4 30 31 1 28 29 1 28 29 1 28 29 5 32 33 5 32 33 5 32 -173.5532 -54.0172 67.6983 -173.56 -54.0242 67.6914 0.6058 -179.5262 88.4984 -147.2165 -30.9617 0.6058 -179.5262 88.4978 -147.2173 -30.9626 -0.5246 179.568 -175.872 -57.7853 63.7345 -0.5257 179.5671 -175.8639 -57.7771 63.7426 179.8371 179.8371 -179.8863 -179.8861 -177.0684 63.0275 -58.1785 63.4336 -56.4706 -177.6766 -57.6593 -177.5634 61.2306 -68.0088 173.4726 51.7265 53.0653 -65.4533 172.8005 174.8956 56.377 -65.3692 -177.0689 63.0271 -58.1789 63.4333 -56.4708 -177.6768 -57.6596 -177.5636 61.2303 -68.0083 173.4729 51.7267 53.0657 -65.4531 172.8007 174.8961 56.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0831999999999 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634600 0.000000 3.631368 7.124782 0.000000 3.422982 2.801322 6.541672 0.000000 3.420991 6.542244 2.801151 6.819335 0.000000 3.895452 2.207523 7.013324 4.726825 5.700448 0.000000 3.892723 7.013251 2.207646 5.699576 4.726767 7.560367 0.000000 5.447573 2.274238 8.651771 4.982766 7.761109 2.229683 8.786858 0.000000 5.444337 8.651289 2.274344 7.759998 4.982730 8.786446 2.229739 10.133314 0.000000 4.713978 4.597134 7.499493 2.212065 7.764583 6.365320 6.544550 6.760273 8.740458 0.000000 4.713420 7.501040 4.597195 7.765640 2.212254 6.546515 6.365441 8.742357 6.760437 8.230528 0.000000 5.291583 4.905051 7.732093 2.273760 8.581466 6.958957 6.308930 6.889997 8.480729 2.229745 9.525910 0.000000 5.290402 7.732723 4.905024 8.581670 2.273901 6.309905 6.959053 8.481908 6.890109 9.525201 2.229804 10.532080 0.000000 4.288963 1.419519 7.584526 4.207056 6.630580 1.231526 7.798985 1.233052 9.187448 5.963074 7.572166 6.311422 7.452087 0.000000 4.285679 7.584215 1.419435 6.629618 4.206802 7.798720 1.231602 9.187634 1.233195 7.570264 5.963015 7.451099 6.311328 8.189525 0.000000 4.458918 4.120876 7.230161 1.421588 7.738333 6.074575 6.103772 6.250707 8.289051 1.231638 8.522879 1.233127 9.590540 5.538432 7.168108 0.000000 4.457693 7.231044 4.120833 7.738720 1.421695 6.105040 6.074617 8.290421 6.250804 8.522248 1.231678 9.590672 1.233196 7.169369 5.538298 8.645030 0.000000 2.398850 1.429518 6.013493 2.413358 5.381762 2.462721 6.014077 3.511678 7.704453 3.987407 6.246789 4.686782 6.729989 2.379259 6.569253 3.712540 6.081490 0.000000 2.396082 6.014077 1.429520 5.381665 2.413269 6.014784 2.462758 7.705498 3.511736 6.245417 3.987474 6.729721 4.686832 6.570187 2.379118 6.080938 3.712523 4.789795 0.000000 1.423745 2.389015 4.738268 2.910045 4.464237 2.889318 4.798784 4.119579 6.323679 4.709522 5.803249 5.001503 6.055382 3.032385 5.247803 4.228345 5.424332 1.523011 3.685015 0.000000 1.420282 4.738168 2.389048 4.463336 2.909989 4.798805 2.889419 6.324270 4.119675 5.801191 4.709651 6.054519 5.001551 5.248148 3.032342 5.423064 4.228345 3.683993 1.523170 2.350048 0.000000 2.883075 2.401118 6.342650 1.423912 6.065195 3.923067 5.955341 4.646157 7.918961 2.471244 6.731004 3.508845 7.624716 3.666841 6.726940 2.379215 6.791554 1.524435 5.031599 2.518244 4.203522 0.000000 2.881363 6.343764 2.401033 6.065748 1.423814 5.956673 3.923078 7.920436 4.646159 6.730338 2.471336 7.624988 3.508855 6.728384 3.666639 6.791649 2.379170 5.032349 1.524396 4.205236 2.518322 5.369248 0.000000 2.659624 2.110865 6.186730 3.319061 5.063777 2.232478 6.508820 3.764626 8.089802 4.478606 5.604900 5.552614 6.140546 2.571441 6.943087 4.469031 5.526477 1.098890 4.907058 2.176290 3.989300 2.097035 4.807471 0.000000 2.657714 6.187773 2.110944 5.064202 3.319006 6.509914 2.232529 8.091163 3.764688 5.603866 4.478652 6.140712 5.552673 6.944418 2.571350 5.526366 4.469014 4.907635 1.098926 3.990942 2.176531 4.807254 2.097048 5.087598 0.000000 2.071948 2.629494 4.894042 2.603964 5.185676 3.622314 4.515912 4.341234 6.126443 4.627001 6.698061 4.424594 6.924681 3.453275 5.107765 3.888922 6.285333 2.166786 4.002444 1.097654 2.607559 2.788188 4.844383 3.085990 4.201314 0.000000 2.059823 2.681139 4.846065 3.913822 4.276958 2.406429 5.244247 3.810118 6.442233 5.773419 5.756836 6.006167 5.605477 2.787101 5.475443 5.275899 5.180446 2.184094 3.982345 1.094856 2.569248 3.482823 4.375978 2.561716 4.540186 1.755925 0.000000 2.069793 4.894618 2.628414 5.185184 2.603937 4.516755 3.621484 6.127875 4.340041 6.696541 4.627432 6.923990 4.424897 5.108883 3.452055 6.284431 3.889171 4.002074 2.166424 2.607723 1.097569 4.843356 2.788195 4.200453 3.085815 2.974380 2.340315 0.000000 2.057616 4.846541 2.680227 4.276488 3.913386 5.244603 2.405779 6.443371 3.809111 5.755226 5.773356 5.604993 6.005926 5.476276 2.786072 5.179581 5.275631 3.981794 2.183726 2.569307 1.094868 4.374811 3.482578 4.539086 2.561648 2.340167 2.875191 1.755326 0.000000 2.565476 3.352604 5.759129 2.082518 5.500972 4.501999 5.439140 5.569826 7.419817 2.417460 6.007210 3.810808 7.150132 4.492584 6.195930 2.648108 6.201173 2.159334 4.385359 2.780574 3.863137 1.097191 4.628074 2.407116 4.028664 3.174468 3.782759 4.634180 4.167260 0.000000 3.880794 2.622337 7.371617 2.060390 6.881562 4.162482 7.020898 4.654869 8.998402 2.445537 7.303473 3.800592 8.261276 3.803593 7.797932 2.647237 7.457681 2.135733 6.025088 3.451938 5.247121 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4.569703 6.665292 2.718533 4.449679 2.160119 3.933043 2.869057 4.939978 1.103904 3.983213 2.441523 4.764997 4.112305 3.226158 3.868114 4.258164 5.711180 0.000000 3.974787 7.473754 2.607061 7.158283 2.131961 7.060196 4.236686 9.057739 4.585840 7.822065 2.640697 8.619155 3.920513 7.838023 3.805766 7.854491 2.769690 6.096247 2.183310 5.339312 3.528023 6.483153 1.103364 5.749139 2.529126 5.980456 5.486633 3.801176 4.348672 5.711122 7.324655 1.810966 0.000000 0.2213476 0.1383211 0.0932217 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 9909 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.67D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1428.33998036021 -1428.60034802041 -0.260367660206 -1428.80574785614 -0.205399835723 -1424.52242739704 4.283320459097 -1428.81628292329 -4.293855526249 -1427.64458361234 1.171699310948 -1429.25974413764 -1.615160525298 -1429.02694364937 0.232800488272 -1429.22626175053 -0.199318101165 -1429.36185687612 -0.135595125586 -1429.37901173932 -0.017154863205 -1429.38166724757 -0.002655508244 -1429.38192776905 -0.000260521479 -1429.38196874353 -0.000040974488 -1429.38197144902 -0.000002705483 -1429.38220843540 -0.000236986381 -1429.38220533697 0.000003098427 -1429.38220889559 -0.000003558622 -1429.38220903527 -0.000000139675 -1429.38220907283 -0.000000037559 -1429.38220910790 -0.000000035074 -1429.38220910921 -0.000000001311 -1429.38220910928 -0.000000000069 -1429.38220910937 -0.000000000087 -1429.38220910926 0.000000000111 -1429.38220911 25 1.426205674351e+03 -7.524119104118e+03 2.585925140680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02596834e-03 2.18342615e-03 -8.15998390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001738426 0.000729837 -0.032646958 -0.047552071 -0.036707479 -0.000322304 0.047556706 0.036635262 -0.000307970 0.003755528 0.001697815 0.061404758 -0.003754870 -0.001584985 0.061372040 0.052360942 0.044852117 -0.008773070 -0.052257847 -0.044789255 -0.008805536 -0.029965644 0.001862404 0.018103864 0.029856486 -0.001791530 0.018034996 0.000236256 -0.000509936 -0.067589623 -0.000200270 0.000499681 -0.067509686 -0.010275167 -0.023165978 0.026247229 0.010216403 0.023097293 0.026213692 -0.002342917 0.010031374 0.004935812 0.002364869 -0.010136113 0.005023024 -0.001874153 -0.005098621 -0.001001943 0.001910255 0.005122803 -0.000980837 0.025649603 -0.023726336 -0.014025881 -0.025545531 0.023698979 -0.013950938 -0.000618752 0.001981066 0.013726390 0.002043407 -0.002662280 0.014723258 -0.004564286 0.025515928 -0.016712049 0.004625269 -0.025558576 -0.016778092 0.001751694 0.005156646 0.001126261 -0.001753563 -0.005145964 0.001147699 -0.007141953 -0.007028478 0.002958926 0.000045397 0.010326210 0.003615607 0.007260636 0.007095150 0.003061999 0.000015184 -0.010402826 0.003696923 0.004163516 0.001825292 -0.001627750 -0.002075962 0.001237945 -0.006378958 -0.004187794 -0.001828718 -0.001643767 0.002037055 -0.001228727 -0.006337119 0.067589623 0.021525976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.44048894641 -1429.44051144317 -0.000022496762 -1429.44050894887 0.000002494298 -1429.44051179958 -0.000002850706 -1429.44051178645 0.000000013126 -1429.44051186577 -0.000000079317 -1429.44051188275 -0.000000016982 -1429.44051188333 -0.000000000577 -1429.44051188344 -0.000000000110 -1429.44051188349 -0.000000000049 -1429.44051188 10 1.423996628467e+03 -7.398857732944e+03 2.525584342172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V -18.867806 -18.867806 -18.867728 -18.867728 -18.866891 -18.866890 -18.863867 -18.863867 -18.858510 -18.858510 -18.857791 -18.857790 -18.813327 -14.285089 -14.285089 -14.278828 -14.278827 -10.015251 -10.015245 -10.001198 -10.001196 -9.988820 -9.988811 -1.191599 -1.191595 -1.184059 -1.184046 -1.040363 -1.040343 -1.031369 -1.031364 -1.001538 -0.999000 -0.982655 -0.982177 -0.979322 -0.779175 -0.758657 -0.698665 -0.672250 -0.654989 -0.628777 -0.619411 -0.617956 -0.561617 -0.560478 -0.552003 -0.550999 -0.537029 -0.533582 -0.528040 -0.527688 -0.523479 -0.523140 -0.502489 -0.501999 -0.494735 -0.494295 -0.485195 -0.474863 -0.472449 -0.453855 -0.446785 -0.426239 -0.417867 -0.406163 -0.402418 -0.382929 -0.381352 -0.371151 -0.368319 -0.328757 -0.328451 -0.326604 -0.323090 -0.322566 -0.319710 -0.319703 -0.317135 -0.316693 -0.305081 -0.303086 -0.300285 -0.297310 -0.296538 -0.296469 -0.292134 -0.291790 -0.253717 -0.158854 -0.158420 -0.150514 -0.150497 -0.103844 -0.102602 -0.089448 -0.089127 -0.020395 0.017799 0.023673 0.038004 0.068421 0.072244 0.076044 0.079076 0.087133 0.088839 0.092214 0.093497 0.096823 0.114037 0.116029 0.128450 0.137028 0.141382 0.150896 0.158709 0.160534 0.177856 0.180664 0.182736 0.216932 0.221761 0.222879 0.225817 0.228335 0.244727 0.272029 0.277059 0.282650 0.285949 0.307278 0.317562 0.322536 0.332461 0.354316 0.356351 0.363169 0.371301 0.378828 0.405089 0.412649 0.414836 0.428451 0.429994 0.432402 0.433946 0.434981 0.439982 0.450672 0.451931 0.460539 0.466947 0.485443 0.517617 0.540662 0.542609 0.553023 0.560720 0.568365 0.571047 0.575973 0.575983 0.578970 0.612143 0.614821 0.617870 0.625861 0.665309 0.665711 0.668114 0.681286 0.691594 0.703447 0.703949 0.708126 0.717658 0.720073 0.727432 0.742612 0.750125 0.754602 0.767869 0.789690 0.811926 0.819489 0.829590 0.831355 0.833206 0.843270 0.868242 0.878770 0.908733 0.943953 0.949993 0.951493 0.966232 0.980704 0.981980 1.017156 1.026704 1.056828 1.067786 1.083685 1.086390 1.100992 1.104852 1.139778 1.168637 1.190989 1.201424 1.246426 1.272154 1.354711 1.541466 1.548173 1.551945 1.566254 1.645643 1.654375 1.655720 1.658089 1.684578 1.698308 1.731875 1.733398 1.760388 22.405301 22.434589 22.520578 22.554131 22.563963 22.586157 31.073113 31.077472 31.091637 31.094669 41.379867 41.380464 41.387693 41.391046 41.444949 41.445008 41.445616 41.448230 41.483963 41.489672 41.491903 41.496822 41.501362 29.116322 29.116330 29.116065 29.116068 29.115837 29.115847 29.116309 29.116336 29.116152 29.116153 29.115984 29.115992 29.118078 22.050190 22.050248 22.050227 22.050322 15.956710 15.957379 15.956884 15.957055 15.957437 15.958518 2.563746 2.563781 2.555828 2.556099 2.834985 2.835704 2.829796 2.830119 2.520823 2.582573 2.715395 2.751497 2.589125 1.747673 1.882425 1.803533 2.175966 2.518705 2.393053 2.253191 2.414001 2.103851 2.513505 2.337952 2.221824 2.139156 2.006947 1.835402 1.864746 1.799522 1.812702 2.478534 2.602747 2.504860 2.610192 1.620980 1.737749 1.408081 1.554302 1.411030 1.506762 1.780039 1.643076 2.118076 2.006048 1.976455 2.171780 1.608687 2.434155 2.499737 2.308041 2.504629 2.486962 2.501062 2.501628 2.476095 2.487642 2.328141 2.504469 2.579937 2.449135 2.380861 2.366917 2.632163 2.626456 2.180819 2.976093 2.979356 2.976312 2.976802 3.545179 3.569930 3.664231 3.673953 2.204387 2.171457 2.333252 2.356201 2.300492 2.097533 2.210640 1.795464 3.021777 3.280948 1.971437 2.970210 2.464435 2.122831 1.574868 2.040227 1.785738 1.497128 1.554934 1.711451 1.922488 1.875858 1.581776 1.838934 2.363773 3.188113 3.033999 3.004173 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.13236 0.85942 0.93920 0.92371 1.01657 1.28444 1.11532 0.23436 0.41511 0.39303 1.13278 0.85880 0.98408 0.94305 1.15292 0.87632 1.25612 0.35651 0.21140 0.41436 1.13278 0.85880 0.98408 0.94305 1.15293 0.87632 1.25610 0.35653 0.21139 0.41434 1.13275 0.85885 0.98149 0.93727 1.25997 0.92981 1.10571 0.42627 0.20694 0.35627 1.13275 0.85885 0.98149 0.93727 1.25998 0.92980 1.10572 0.42628 0.20694 0.35627 1.13279 0.85875 0.99959 0.91294 0.97734 1.22768 1.08021 0.24122 0.36569 0.34787 1.13279 0.85875 0.99959 0.91294 0.97733 1.22770 1.08020 0.24122 0.36570 0.34786 1.13280 0.85871 1.00434 0.91421 1.00997 1.24664 1.02408 0.25607 0.35409 0.30735 1.13280 0.85871 1.00434 0.91421 1.01000 1.24662 1.02407 0.25609 0.35408 0.30734 1.13279 0.85876 0.99955 0.91308 1.11921 1.30155 0.86511 0.38432 0.40350 0.16185 1.13279 0.85876 0.99955 0.91308 1.11920 1.30155 0.86511 0.38432 0.40350 0.16185 1.13280 0.85872 1.00306 0.91421 1.07228 1.07012 1.14013 0.34509 0.28077 0.30245 1.13280 0.85872 1.00306 0.91421 1.07228 1.07014 1.14011 0.34509 0.28077 0.30244 1.15988 0.83056 0.93913 0.47494 0.95412 0.92761 0.96677 0.11577 0.20019 0.22545 1.15988 0.83056 0.93913 0.47494 0.95412 0.92761 0.96676 0.11579 0.20019 0.22544 1.15987 0.83057 0.93844 0.46977 0.97201 0.93624 0.94280 0.26660 0.18056 0.08980 1.15987 0.83057 0.93844 0.46977 0.97201 0.93623 0.94280 0.26661 0.18056 0.08980 1.17443 0.81391 0.74717 0.60340 0.79168 0.88800 0.87904 0.02820 0.05854 0.10341 1.17443 0.81391 0.74717 0.60340 0.79170 0.88798 0.87903 0.02821 0.05853 0.10341 1.17440 0.81415 0.74756 0.61932 0.77844 0.94610 0.86815 0.03597 0.16108 0.10315 1.17440 0.81415 0.74756 0.61932 0.77846 0.94609 0.86814 0.03598 0.16107 0.10315 1.17439 0.81411 0.74999 0.64547 0.96310 0.79518 0.84266 0.19366 0.02478 0.08238 1.17439 0.81411 0.74999 0.64547 0.96309 0.79519 0.84265 0.19365 0.02479 0.08238 0.50383 0.23043 0.50383 0.23044 0.50932 0.25171 0.51235 0.26008 0.50932 0.25171 0.51235 0.26008 0.50483 0.23574 0.50790 0.23083 0.50483 0.23574 0.50790 0.23083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O O O O O O O O N N N N C C C C C C H H H H H H H H H H -0.313543 -0.186333 -0.186333 -0.195330 -0.195327 -0.144076 -0.144077 -0.108268 -0.108268 -0.139703 -0.139705 -0.119636 -0.119637 0.205586 0.205586 0.213343 0.213342 -0.087770 -0.087772 -0.248301 -0.248303 -0.285717 -0.285716 0.265741 0.265739 0.238975 0.227568 0.238977 0.227567 0.259428 0.261268 0.259431 0.261266 0.00000 4.48223834e-05 1.87103640e-05 -9.21701271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 -2.3427 2.3427 -156.7371 -158.7932 -129.7616 -7.7556 -0.0017 0.0001 -8.3065 -10.3626 18.6690 -7.7556 -0.0017 0.0001 -0.0239 0.0162 16.4936 -0.0112 0.0004 -61.0691 -0.0136 0.0067 -6.8929 32.4220 -7994.2819 -4869.0786 -707.5617 62.1616 -0.1721 22.1035 0.0022 -0.1493 -0.0114 -2428.9015 -1454.3335 -896.2617 0.0019 -0.0673 -30.3853 0 -1429.4405119 6.681E-9 2.496E-5 -6.1756447,-7.7043101,13.8799548,-5.7661239,-0.0012656,0.0000734 C01 [X(C6H10N4O13)] 0.0000448 0.0000187 -0.9217013 @ -0.000001110 -0.000000341 -0.000027532 -0.000023461 -0.000036272 0.000010472 0.000023623 0.000036314 0.000010549 -0.000024224 -0.000047635 0.000022454 0.000023492 0.000047316 0.000022779 -0.000015817 -0.000028616 0.000004252 0.000015824 0.000028872 0.000004184 0.000041785 -0.000036353 -0.000029314 -0.000041538 0.000036365 -0.000029206 -0.000001034 0.000005931 0.000008653 0.000000967 -0.000006033 0.000008856 0.000010821 0.000040460 -0.000024785 -0.000010887 -0.000040638 -0.000024831 -0.000005787 0.000108770 0.000023473 0.000005509 -0.000108995 0.000023390 -0.000006334 -0.000009549 0.000020977 0.000006951 0.000010174 0.000020493 0.000025743 -0.000012505 0.000001482 -0.000025284 0.000012575 0.000001262 -0.000016459 0.000014958 -0.000005277 0.000016995 -0.000014474 -0.000004396 0.000010302 0.000044004 -0.000032606 -0.000010214 -0.000043964 -0.000032575 0.000002274 0.000004619 -0.000002311 -0.000002385 -0.000004666 -0.000002259 -0.000005901 -0.000003512 0.000003184 0.000001118 0.000002762 0.000008632 0.000005873 0.000003377 0.000003228 -0.000000894 -0.000002823 0.000008350 -0.000000739 0.000000022 0.000005036 -0.000004104 0.000001076 -0.000000802 0.000000788 -0.000000110 0.000005061 0.000004107 -0.000001109 -0.000000871 336.0831999999999 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000030198 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C6H10N4O13)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.0831999999999 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6940.inp" -scrdir="/scratch/" chk=000030198-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 000030198 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 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000035 0.061481 0.020444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2019.8362323887 250 592 250 89 89 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0831999999999 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716974 0.000000 3.716973 7.350904 0.000000 3.444270 2.861946 6.557425 0.000000 3.444268 6.557602 2.861939 6.886907 0.000000 4.190914 2.402334 7.523689 4.983742 5.828019 0.000000 4.190913 7.523539 2.402335 5.827703 4.983741 8.374685 0.000000 5.626772 2.319198 9.091275 5.100177 7.787298 2.294608 9.605712 0.000000 5.626772 9.091196 2.319198 7.787028 5.100167 9.605809 2.294608 10.939847 0.000000 4.894968 4.793160 7.526719 2.381375 8.156413 6.694458 6.285122 6.946657 8.525602 0.000000 4.894803 7.526696 4.793235 8.156273 2.381375 6.285199 6.694511 8.525659 6.946778 9.072945 0.000000 5.307276 5.018656 7.626063 2.314240 8.638285 7.266951 6.201356 7.075572 8.252963 2.296854 10.051610 0.000000 5.307168 7.626175 5.018697 8.638242 2.314239 6.201605 7.266972 8.253193 7.075639 10.051686 2.296854 10.599676 0.000000 4.474422 1.543144 7.984842 4.390774 6.654490 1.268466 8.548669 1.251340 9.906694 6.227663 7.366724 6.560091 7.250204 0.000000 4.474421 7.984755 1.543143 6.654225 4.390767 8.548742 1.268467 9.906676 1.251340 7.366681 6.227748 7.249998 6.560133 8.841055 0.000000 4.543674 4.271333 7.206878 1.526421 7.928202 6.394673 5.993132 6.440298 8.132603 1.268917 9.132650 1.253796 9.833032 5.796756 7.021748 0.000000 4.543558 7.206952 4.271380 7.928128 1.526420 5.993333 6.394701 8.132776 6.440371 9.132710 1.268917 9.833010 1.253797 7.021905 5.796805 9.015415 0.000000 2.391858 1.489178 6.103595 2.416413 5.420649 2.706738 6.274270 3.619229 7.912714 4.164267 6.379664 4.729144 6.753644 2.524905 6.753100 3.805481 6.151423 0.000000 2.391854 6.103600 1.489178 5.420510 2.416414 6.274391 2.706741 7.912778 3.619230 6.379725 4.164263 6.753588 4.729138 6.753172 2.524906 6.151395 3.805475 4.770221 0.000000 1.467994 2.470459 4.901891 2.880732 4.415082 3.292054 5.294754 4.328569 6.677131 4.879547 5.867418 4.973503 5.915519 3.280468 5.597062 4.291475 5.389333 1.537791 3.738136 0.000000 1.467992 4.901887 2.470460 4.414989 2.880733 5.294828 3.292044 6.677165 4.328566 5.867514 4.879465 5.915529 4.973445 5.597103 3.280462 5.389359 4.291414 3.738131 1.537790 2.439548 0.000000 2.957190 2.419689 6.431199 1.485608 6.268370 4.080119 6.051652 4.670918 7.998679 2.652767 7.170934 3.600074 7.868952 3.747086 6.790144 2.491956 7.100271 1.529470 5.090548 2.579715 4.269908 0.000000 2.957182 6.431295 2.419688 6.268310 1.485609 6.051867 4.080128 7.998847 4.670919 7.171040 2.652769 7.868950 3.600075 6.790312 3.747090 7.100299 2.491956 5.090623 1.529470 4.269958 2.579713 5.604285 0.000000 2.601888 2.127002 6.219972 3.373440 5.114926 2.273535 6.643405 3.773992 8.214409 4.728380 5.685996 5.654144 6.239778 2.561700 7.040462 4.617656 5.604160 1.106889 4.805780 2.170536 4.018293 2.145773 4.790162 0.000000 2.601890 6.219920 2.127003 5.114738 3.373442 6.643461 2.273547 8.214406 3.773996 5.686024 4.728372 6.239683 5.654137 7.040470 2.561707 5.604090 4.617648 4.805732 1.106890 4.018270 2.170537 4.790035 2.145774 4.867075 0.000000 2.131752 2.752457 5.072163 2.514422 5.101993 4.101539 5.130886 4.646098 6.533410 4.716211 6.790130 4.314390 6.714294 3.801442 5.514288 3.881576 6.231156 2.185976 4.105992 1.107417 2.670986 2.821793 4.944153 3.094191 4.328172 0.000000 2.123917 2.708158 5.129316 3.880582 4.157243 2.820581 5.937517 3.998756 7.013220 5.948503 5.616677 5.977681 5.301182 2.994479 6.027795 5.343367 4.985725 2.182332 4.083760 1.108571 2.768619 3.525781 4.383576 2.517625 4.607184 1.811617 0.000000 2.131750 5.072235 2.752455 5.101962 2.514423 5.131041 4.101525 6.533532 4.646088 6.790251 4.716129 6.714341 4.314326 5.514413 3.801431 6.231220 3.881511 4.106050 2.185974 2.671036 1.107417 4.944162 2.821792 4.328254 3.094191 2.943832 2.539805 0.000000 2.123916 5.129223 2.708164 4.157066 3.880585 5.937516 2.820565 7.013164 3.998757 5.616720 5.948438 5.301131 5.977634 6.027751 2.994474 4.985688 5.343320 4.083681 2.182332 2.768563 1.108572 4.383453 3.525782 4.607142 2.517624 2.539687 3.265497 1.811618 0.000000 2.661821 3.383320 5.821963 2.130153 5.817035 4.653066 5.362020 5.604057 7.383471 2.560475 6.616993 3.879177 7.565973 4.569697 6.144331 2.718597 6.665222 2.160118 4.449589 2.869061 3.932991 1.103905 4.939944 2.441519 3.983078 3.226162 3.868117 4.764989 4.112204 0.000000 3.974794 2.607061 7.473666 2.131963 7.158374 4.236669 7.059972 4.585833 9.057569 2.640586 7.821987 3.920462 8.619196 3.805756 7.837852 2.769625 7.854497 2.183308 6.096183 3.528024 5.339270 1.103363 6.483176 2.529125 5.749017 3.801176 4.348670 5.980477 5.486511 1.810966 0.000000 2.661810 5.822071 3.383320 5.817020 2.130155 5.362210 4.653079 7.383629 5.604061 6.617133 2.560371 7.566018 3.879130 6.144490 4.569703 6.665292 2.718534 4.449679 2.160119 3.933043 2.869057 4.939978 1.103905 3.983213 2.441524 4.764997 4.112305 3.226159 3.868115 4.258164 5.711179 0.000000 3.974787 7.473753 2.607061 7.158283 2.131961 7.060195 4.236686 9.057739 4.585840 7.822065 2.640697 8.619154 3.920513 7.838022 3.805765 7.854491 2.769690 6.096246 2.183310 5.339312 3.528023 6.483153 1.103363 5.749139 2.529126 5.980456 5.486633 3.801176 4.348671 5.711122 7.324654 1.810966 0.000000 C6H10N4O13 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0831999999999 AuxInfo=1/0/N:20,21,22,23,18,19,16,17,14,15,10,12,11,13,6,8,7,9,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1/rA:33OOOOOO1O1O1O1O1O1O1O1NNNNCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;s2s6s8;s3s7s9;s4s10s12;s5s11s13;s2;s3;s1s18;s1s19;s4s18;s5s19;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2213476 0.1383211 0.0932217 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= 12561 NPrTT= 66216 LenC2= 9909 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.67D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1428.36912062239 -1428.64016658651 -0.271045964121 -1428.68281316668 -0.042646580172 -1423.78278763616 4.900025530525 -1428.83063376085 -5.047846124694 -1427.02183055702 1.808803203829 -1429.24097559103 -2.219145034011 -1428.91608838530 0.324887205737 -1429.35451878165 -0.438430396350 -1429.35733923198 -0.002820450329 -1429.41506394378 -0.057724711803 -1429.43659258645 -0.021528642675 -1429.44007365392 -0.003481067467 -1429.44052752777 -0.000453873854 -1429.44054905478 -0.000021527007 -1429.44055589406 -0.000006839276 -1429.44047952381 0.000076370246 -1429.44047624278 0.000003281033 -1429.44048011175 -0.000003868971 -1429.44047987013 0.000000241624 -1429.44048019027 -0.000000320148 -1429.44048022033 -0.000000030061 -1429.44048022077 -0.000000000430 -1429.44048022095 -0.000000000186 -1429.44048022101 -0.000000000059 -1429.44048022102 -0.000000000014 -1429.44048022 26 1.423996786793e+03 -7.398858033860e+03 2.525584534457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.41D+02 8.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.32D+02 7.64D+00. 99 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 6.91D+00 3.76D-01. 99 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.75D-03 1.01D-02. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.33D-06 2.93D-04. 23 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.07D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 5.29D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 515 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.283 -2.834 213.313 -0.002 0.000 128.395 295.974 -39.379 423.444 -0.004 -0.004 345.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3287.600S Mon May 1 21:46:30 2017 -18.86780 -18.86780 -18.86772 -18.86772 -18.86689 -18.86689 -18.86386 -18.86386 -18.85851 -18.85851 -18.85779 -18.85779 -18.81332 -14.28509 -14.28509 -14.27882 -14.27882 -10.01525 -10.01524 -10.00120 -10.00120 -9.98882 -9.98881 -1.19160 -1.19159 -1.18406 -1.18405 -1.04036 -1.04034 -1.03137 -1.03136 -1.00154 -0.99900 -0.98265 -0.98218 -0.97932 -0.77918 -0.75866 -0.69866 -0.67225 -0.65499 -0.62878 -0.61941 -0.61795 -0.56162 -0.56048 -0.55200 -0.55100 -0.53703 -0.53358 -0.52804 -0.52769 -0.52348 -0.52314 -0.50249 -0.50200 -0.49473 -0.49429 -0.48520 -0.47486 -0.47245 -0.45385 -0.44678 -0.42624 -0.41786 -0.40616 -0.40242 -0.38293 -0.38135 -0.37115 -0.36832 -0.32876 -0.32845 -0.32660 -0.32309 -0.32256 -0.31971 -0.31970 -0.31713 -0.31669 -0.30508 -0.30308 -0.30028 -0.29731 -0.29654 -0.29647 -0.29213 -0.29179 -0.25371 -0.15885 -0.15842 -0.15051 -0.15050 -0.10384 -0.10260 -0.08945 -0.08913 -0.02039 0.01780 0.02367 0.03801 0.06843 0.07224 0.07605 0.07908 0.08714 0.08884 0.09222 0.09350 0.09682 0.11404 0.11603 0.12845 0.13703 0.14139 0.15091 0.15871 0.16054 0.17786 0.18067 0.18274 0.21694 0.22177 0.22288 0.22582 0.22834 0.24475 0.27205 0.27706 0.28266 0.28595 0.30729 0.31758 0.32259 0.33247 0.35432 0.35636 0.36316 0.37131 0.37885 0.40510 0.41266 0.41484 0.42846 0.43000 0.43241 0.43395 0.43499 0.43998 0.45068 0.45193 0.46057 0.46697 0.48545 0.51762 0.54066 0.54262 0.55303 0.56072 0.56837 0.57105 0.57597 0.57598 0.57897 0.61215 0.61482 0.61787 0.62586 0.66531 0.66571 0.66813 0.68129 0.69159 0.70346 0.70396 0.70813 0.71766 0.72007 0.72744 0.74261 0.75013 0.75461 0.76787 0.78968 0.81193 0.81949 0.82960 0.83135 0.83321 0.84327 0.86824 0.87877 0.90873 0.94395 0.94999 0.95149 0.96623 0.98070 0.98197 1.01715 1.02669 1.05682 1.06779 1.08369 1.08639 1.10099 1.10486 1.13977 1.16863 1.19099 1.20144 1.24643 1.27215 1.35471 1.54147 1.54818 1.55195 1.56626 1.64565 1.65438 1.65572 1.65809 1.68459 1.69832 1.73189 1.73341 1.76038 22.40530 22.43459 22.52058 22.55413 22.56397 22.58616 31.07312 31.07747 31.09164 31.09467 41.37987 41.38047 41.38769 41.39105 41.44495 41.44501 41.44562 41.44823 41.48397 41.48967 41.49191 41.49682 41.50136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O O O O O O O O N N N N C C C C C C H H H H H H H H H H -0.313590 -0.186360 -0.186359 -0.195350 -0.195347 -0.144094 -0.144095 -0.108263 -0.108263 -0.139718 -0.139719 -0.119634 -0.119636 0.205590 0.205590 0.213370 0.213369 -0.087669 -0.087670 -0.248319 -0.248321 -0.285701 -0.285701 0.265716 0.265715 0.238986 0.227560 0.238987 0.227559 0.259423 0.261258 0.259426 0.261256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O O O N N N N C C C C C C -0.313590 -0.186360 -0.186359 -0.195350 -0.195347 -0.144094 -0.144095 -0.108263 -0.108263 -0.139718 -0.139719 -0.119634 -0.119636 0.205590 0.205590 0.213370 0.213369 0.178048 0.178045 0.218227 0.218226 0.234980 0.234982 0.00000 4.46908173e-05 -2.25061286e-05 9.21660864e-01 1.52283148e+02 -2.83427517e+00 2.13313404e+02 -1.82340514e-03 -2.61576914e-04 1.28395385e+02 -5.7667 -3.0025 -0.0012 -0.0011 -0.0011 4.3370 8.2413 8.5020 18.0904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1631 8.4017 18.0693 29.1933 33.5353 34.4026 44.0195 48.0032 51.8763 59.5154 72.8608 97.7046 109.9895 133.0551 139.5020 169.0967 177.7814 191.4357 202.1569 218.5776 227.5082 234.4068 265.6252 299.7393 357.5241 399.6357 427.4358 467.9163 470.5313 519.5757 527.3470 537.3384 582.0632 597.8191 599.4461 631.9752 632.1918 639.3709 639.4103 683.3028 685.0919 743.3289 743.4913 757.3079 760.7413 849.6496 851.2617 897.4155 905.9863 914.5743 918.1885 931.1010 1012.9626 1023.5911 1056.5835 1068.4996 1086.9396 1133.3231 1150.6212 1157.5119 1159.3768 1169.7551 1172.2713 1188.2692 1197.1191 1232.1121 1234.5468 1285.7046 1294.3891 1323.2309 1323.4645 1340.8096 1347.2959 1363.6539 1408.2568 1444.2107 1445.0002 1471.3497 1484.9105 1531.0566 1531.5528 1538.0054 1539.0189 2974.7943 2978.7825 3021.4416 3021.5285 3030.1059 3030.8347 3044.0101 3047.5463 3099.6151 3099.6707 12.7855 13.2089 13.9856 12.6304 12.1703 10.1456 12.8677 10.2642 13.3259 10.1041 10.0048 7.6322 9.8970 5.9330 5.8736 3.8747 4.4717 12.9443 8.3640 5.2298 4.3982 3.3972 8.6502 2.8373 3.6515 8.8785 4.6134 6.4880 7.0890 5.8466 4.3869 7.0109 5.8460 11.8268 12.2994 14.1110 13.8575 14.1083 14.1163 5.3533 4.9494 11.3161 12.0343 13.2348 13.9086 3.1923 3.0825 3.0494 3.5246 2.7834 2.9928 5.1826 2.9338 2.8811 6.4477 1.9592 2.0773 2.3213 2.2288 5.9454 7.2553 7.3424 4.2891 1.3542 1.2363 1.1582 1.1586 1.1958 1.2588 1.6275 1.5622 1.3141 1.2991 1.3242 1.4417 1.0779 1.0784 1.0886 1.0824 13.7531 13.7533 13.0273 12.8433 1.0566 1.0564 1.0695 1.0709 1.0730 1.0726 1.1015 1.1047 1.1084 1.1084 0.0005 0.0005 0.0027 0.0063 0.0081 0.0071 0.0147 0.0139 0.0211 0.0211 0.0313 0.0429 0.0705 0.0619 0.0673 0.0653 0.0833 0.2795 0.2014 0.1472 0.1341 0.1100 0.3596 0.1502 0.2750 0.8354 0.4966 0.8369 0.9247 0.9299 0.7188 1.1927 1.1669 2.4903 2.6040 3.3205 3.2631 3.3981 3.4004 1.4726 1.3687 3.6839 3.9194 4.4721 4.7425 1.3578 1.3161 1.4470 1.7045 1.3717 1.4866 2.6472 1.7736 1.7785 4.2410 1.3179 1.4460 1.7567 1.7385 4.6934 5.7459 5.9194 3.4728 1.1266 1.0439 1.0359 1.0404 1.1647 1.2426 1.6790 1.6122 1.3919 1.3894 1.4508 1.6846 1.3246 1.3267 1.3885 1.4062 18.9948 19.0073 18.1560 17.9231 5.5088 5.5226 5.7526 5.7606 5.8046 5.8051 6.0134 6.0450 6.2742 6.2742 0.1751 0.5932 0.0262 0.4694 0.1402 1.4955 0.2572 2.5252 0.5496 1.1052 0.1846 0.2722 3.8671 0.1093 5.6996 5.8143 0.3701 0.0028 1.7833 9.6724 0.2873 20.3628 0.5264 1.1289 8.3562 1.5348 5.1933 35.8476 5.1404 35.0352 4.1996 2.3555 6.3160 17.1557 0.0023 7.8267 4.5993 0.0238 11.6242 11.6110 0.3676 26.6352 585.2575 483.2581 15.0873 29.9911 7.0274 44.0430 0.0543 0.7595 59.2725 14.2238 39.4709 0.0041 268.0605 5.9262 8.7679 15.6997 0.0170 53.3594 822.1016 30.2688 32.3898 0.1244 48.2387 20.2172 0.1481 0.9253 1.8808 1.1492 1.9926 3.8018 4.7912 4.8941 0.0089 26.9878 10.4291 30.3760 8.1028 122.9651 296.2531 377.9496 140.7858 20.9399 37.9480 0.0127 19.8985 2.8377 14.2101 27.2978 3.5940 16.2635 0.4838 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.01 -0.08 0.00 -0.01 -0.08 0.01 -0.03 0.11 0.00 0.03 0.11 0.00 -0.02 -0.25 0.00 0.02 -0.25 -0.03 0.07 -0.20 0.03 -0.07 -0.20 0.13 -0.14 0.22 -0.13 0.14 0.22 0.03 0.00 0.29 -0.03 0.00 0.29 -0.01 0.02 -0.19 0.01 -0.02 -0.19 0.06 -0.06 0.22 -0.06 0.06 0.22 0.02 -0.05 -0.06 -0.02 0.05 -0.06 -0.01 0.01 -0.06 0.01 -0.01 -0.06 0.04 -0.10 0.03 -0.04 0.10 0.03 0.03 -0.10 -0.12 -0.03 0.10 -0.12 -0.03 0.04 -0.03 0.00 0.04 -0.11 0.03 -0.04 -0.03 0.00 -0.04 -0.11 0.06 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