Gaussian 09 GINC-KIMIK2034 CBGUSER 000145367 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.11119999999994 0 1 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15703.inp" -scrdir="/scratch/" chk=000145367.chk nprocshared=4 mem=7GB #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 000145367 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 9 10 7 9 11 8 9 12 7 10 13 8 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2385 1.2385 1.4627 1.4005 1.4588 1.4665 1.4036 1.4589 1.4664 1.4035 1.459 1.4626 1.4005 1.4587 1.0912 1.0982 1.0982 1.0912 1.0938 1.0938 1.0933 1.093 1.0939 1.094 1.093 1.0939 1.094 1.0939 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 9 8 8 9 7 7 10 8 8 10 3 3 3 5 5 15 4 4 4 6 6 17 1 1 3 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 11 11 9 12 12 10 13 13 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 4 4 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 124.6062 115.684 119.0622 125.5216 115.3525 118.826 125.5277 115.3533 118.8175 124.6002 115.6908 119.0588 114.5814 111.5882 106.6788 110.582 108.3309 104.4429 114.5879 108.3298 110.5796 106.6818 111.5923 104.4311 120.9695 121.2198 117.7951 121.2272 120.9585 117.7983 108.704 109.1821 111.3235 109.8043 109.0292 108.7848 111.8064 108.6554 108.894 109.0206 108.6638 109.7848 111.8104 108.6532 108.8966 109.0202 108.6601 109.7845 108.705 109.1883 111.3249 109.8033 109.0265 108.7801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 7 7 11 11 7 7 7 9 9 9 9 9 9 12 12 12 8 8 12 12 8 8 8 9 9 9 10 10 10 13 13 13 7 7 13 13 7 7 7 10 10 10 10 10 10 14 14 14 8 8 14 14 8 8 8 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 5 15 16 5 15 16 1 4 1 4 19 20 21 19 20 21 6 17 18 6 17 18 1 3 1 3 22 23 24 22 23 24 3 15 16 3 15 16 2 6 2 6 25 26 27 25 26 27 4 17 18 4 17 18 2 5 2 5 28 29 30 28 29 30 -103.6141 23.0236 136.512 85.7333 -147.629 -34.1406 -154.4927 26.9278 15.8674 -162.7122 68.4929 -51.2763 -171.3955 -102.7097 137.5211 17.4019 44.5383 163.495 -82.625 -129.0649 -10.1082 103.7718 -160.7332 17.8426 12.6676 -168.7566 -173.3931 66.2376 -53.3107 12.5478 -107.8215 132.6303 44.5124 -82.6421 163.462 -129.0729 103.7726 -10.1233 -160.6823 17.8736 12.7006 -168.7435 -173.3841 66.2461 -53.302 12.5726 -107.7972 132.6547 -103.6026 136.5189 23.0407 85.7636 -34.115 -147.5931 -154.5475 26.8925 15.794 -162.766 68.5067 -51.2655 -171.3836 -102.6779 137.5499 17.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 6786 NPrTT= 34272 LenC2= 6482 LenP2D= 22035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.08D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00432 0.00903 0.00912 0.00914 0.00992 0.01086 0.01164 0.01173 0.01402 0.01465 0.01826 0.02828 0.03464 0.05106 0.05252 0.06592 0.06810 0.07310 0.07352 0.07364 0.07459 0.07572 0.07640 0.07674 0.07686 0.09595 0.10364 0.10831 0.11838 0.13395 0.15628 0.15712 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16044 0.16283 0.16371 0.17156 0.19222 0.22807 0.23612 0.24134 0.24380 0.24922 0.25000 0.25318 0.26019 0.29041 0.32611 0.32732 0.33888 0.33917 0.34290 0.34354 0.34362 0.34364 0.34366 0.34374 0.34378 0.34425 0.34464 0.34473 0.34556 0.34675 0.35122 0.35967 0.36241 0.36662 0.37096 0.37124 0.37992 0.38437 0.41884 0.44238 0.44350 0.47743 0.75135 0.87634 RFO step: Lambda=-4.28688721D-07. 1 2 3 0.00209588 0.00000277 0.00000000 0.00000335 0.00000273 0.00000273 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 A52 A53 A54 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 2.40381 2.40381 2.75249 2.65861 2.78350 2.82677 2.66169 2.78662 2.82676 2.66166 2.78662 2.75250 2.65860 2.78350 2.08589 2.09251 2.09252 2.08589 2.09294 2.09139 2.07923 2.07882 2.09558 2.08994 2.07882 2.09558 2.08994 2.09295 2.09139 2.07923 2.15459 2.05272 2.07256 2.14847 2.03186 2.05058 2.14840 2.03191 2.05056 2.15460 2.05269 2.07256 2.00640 1.89750 1.89169 1.95557 1.83858 1.86744 2.00643 1.83859 1.95553 1.89164 1.89755 1.86742 2.12476 2.13231 2.02611 2.13232 2.12478 2.02609 1.93670 1.93166 1.88863 1.90307 1.89034 1.91288 1.89210 1.94730 1.93006 1.88372 1.91085 1.89903 1.89212 1.94729 1.93007 1.88370 1.91085 1.89903 1.93672 1.93162 1.88862 1.90308 1.89035 1.91288 -1.79747 0.41039 2.43440 1.43289 -2.64244 -0.61842 -2.74401 0.39959 0.30787 -2.83172 1.01905 -1.09622 3.09071 -2.03808 2.12984 0.03359 0.57128 2.65236 -1.60654 -2.21939 -0.13831 1.88597 -2.59727 0.54230 0.18990 -2.95371 3.07545 1.00345 -1.11277 0.26448 -1.80752 2.35945 0.57070 -1.60706 2.65182 -2.21984 1.88558 -0.13873 -2.59861 0.54312 0.18845 -2.95301 3.07535 1.00338 -1.11285 0.26451 -1.80746 2.35950 -1.79728 2.43459 0.41060 1.43325 -0.61806 -2.64206 -2.74263 0.39884 0.30907 -2.83265 1.01913 -1.09613 3.09083 -2.03783 2.13009 0.03386 0.00002 0.00002 0.00003 -0.00007 -0.00008 0.00007 -0.00010 0.00001 0.00007 -0.00008 0.00001 0.00004 -0.00005 -0.00007 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00003 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00007 -0.00003 -0.00009 0.00005 0.00003 -0.00001 -0.00006 0.00006 0.00000 -0.00008 0.00008 -0.00010 0.00007 0.00003 0.00004 0.00003 -0.00004 -0.00006 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00037 0.00037 0.00015 -0.00018 -0.00003 -0.00020 -0.00034 -0.00001 -0.00019 -0.00032 -0.00002 0.00014 -0.00017 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00018 -0.00008 -0.00008 -0.00004 -0.00014 -0.00008 -0.00004 -0.00014 -0.00004 -0.00018 -0.00008 -0.00054 0.00028 0.00004 0.00001 0.00005 0.00013 0.00006 0.00001 0.00015 -0.00055 0.00031 0.00004 0.00003 0.00005 -0.00013 -0.00014 0.00019 0.00001 0.00000 0.00018 -0.00012 -0.00009 0.00001 0.00002 -0.00002 -0.00020 0.00021 -0.00021 -0.00003 0.00023 0.00005 -0.00026 0.00004 0.00009 -0.00014 0.00021 -0.00002 -0.00014 -0.00011 -0.00007 0.00026 0.00009 -0.00004 -0.00013 -0.00013 -0.00005 0.00027 0.00008 0.00004 -0.00024 0.00006 0.00009 -0.00015 0.00021 -0.00071 -0.00084 -0.00088 0.00151 0.00138 0.00134 0.00179 0.00142 -0.00045 -0.00082 0.00194 0.00196 0.00183 0.00409 0.00411 0.00398 -0.00058 -0.00056 -0.00049 -0.00121 -0.00120 -0.00113 -0.00087 -0.00049 -0.00024 0.00013 0.00051 0.00068 0.00075 -0.00007 0.00011 0.00017 -0.00009 -0.00005 -0.00010 -0.00081 -0.00078 -0.00083 0.00024 -0.00118 0.00095 -0.00048 0.00058 0.00074 0.00081 -0.00009 0.00007 0.00014 -0.00088 -0.00104 -0.00103 0.00125 0.00108 0.00110 0.00064 0.00205 -0.00150 -0.00008 0.00198 0.00199 0.00185 0.00404 0.00405 0.00391 -0.00012 -0.00012 0.00010 -0.00003 -0.00015 0.00014 -0.00006 0.00006 0.00015 -0.00005 0.00006 0.00010 -0.00003 -0.00015 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00006 0.00001 -0.00004 -0.00007 -0.00003 -0.00004 -0.00007 -0.00003 -0.00003 -0.00006 0.00001 -0.00002 0.00002 -0.00009 0.00012 -0.00015 0.00031 0.00014 -0.00016 0.00032 -0.00002 0.00002 -0.00009 0.00014 0.00014 -0.00011 -0.00013 0.00006 -0.00014 0.00013 0.00006 -0.00012 -0.00010 0.00014 -0.00014 -0.00022 0.00022 0.00000 0.00022 -0.00022 0.00001 0.00000 0.00011 -0.00004 0.00002 0.00008 -0.00018 0.00030 -0.00002 -0.00015 -0.00001 -0.00014 0.00002 0.00029 -0.00001 -0.00016 -0.00001 -0.00014 0.00002 0.00000 0.00012 -0.00005 0.00002 0.00008 -0.00017 -0.00013 -0.00007 -0.00022 0.00107 0.00113 0.00098 0.00083 0.00036 -0.00038 -0.00085 -0.00193 -0.00203 -0.00185 -0.00079 -0.00089 -0.00071 0.00016 0.00015 -0.00004 -0.00082 -0.00083 -0.00102 -0.00092 -0.00044 -0.00001 0.00046 0.00203 0.00186 0.00195 0.00114 0.00097 0.00106 0.00028 0.00007 0.00027 -0.00073 -0.00094 -0.00074 -0.00062 -0.00062 0.00031 0.00032 0.00206 0.00189 0.00197 0.00113 0.00096 0.00105 -0.00018 -0.00026 -0.00012 0.00099 0.00090 0.00105 0.00053 0.00052 -0.00065 -0.00065 -0.00192 -0.00202 -0.00185 -0.00082 -0.00092 -0.00075 0.00026 0.00026 0.00025 -0.00021 -0.00018 -0.00006 -0.00040 0.00005 -0.00004 -0.00037 0.00005 0.00024 -0.00020 -0.00017 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00024 -0.00007 -0.00012 -0.00012 -0.00017 -0.00012 -0.00011 -0.00018 -0.00007 -0.00024 -0.00007 -0.00055 0.00032 -0.00003 0.00013 -0.00010 0.00045 0.00020 -0.00016 0.00047 -0.00057 0.00034 -0.00003 0.00017 0.00019 -0.00024 -0.00027 0.00025 -0.00013 0.00014 0.00024 -0.00023 -0.00019 0.00015 -0.00012 -0.00024 0.00002 0.00022 0.00001 -0.00025 0.00024 0.00006 -0.00015 0.00000 0.00011 -0.00005 0.00003 0.00028 -0.00015 -0.00027 -0.00008 0.00012 0.00011 0.00025 -0.00014 -0.00028 -0.00006 0.00013 0.00011 0.00004 -0.00012 0.00001 0.00011 -0.00008 0.00003 -0.00085 -0.00092 -0.00110 0.00258 0.00251 0.00233 0.00262 0.00177 -0.00083 -0.00168 0.00001 -0.00007 -0.00003 0.00330 0.00322 0.00327 -0.00042 -0.00042 -0.00053 -0.00204 -0.00203 -0.00215 -0.00179 -0.00094 -0.00026 0.00059 0.00254 0.00255 0.00270 0.00107 0.00108 0.00123 0.00019 0.00002 0.00017 -0.00155 -0.00172 -0.00157 -0.00038 -0.00180 0.00126 -0.00016 0.00264 0.00263 0.00278 0.00104 0.00103 0.00119 -0.00106 -0.00131 -0.00114 0.00223 0.00198 0.00215 0.00116 0.00257 -0.00214 -0.00073 0.00006 -0.00003 0.00000 0.00322 0.00313 0.00316 2.40406 2.40406 2.75274 2.65841 2.78332 2.82671 2.66129 2.78667 2.82672 2.66129 2.78667 2.75274 2.65840 2.78333 2.08582 2.09246 2.09245 2.08582 2.09288 2.09116 2.07916 2.07870 2.09546 2.08977 2.07870 2.09546 2.08977 2.09288 2.09115 2.07916 2.15404 2.05303 2.07253 2.14860 2.03175 2.05103 2.14860 2.03175 2.05103 2.15404 2.05303 2.07253 2.00657 1.89770 1.89145 1.95529 1.83883 1.86730 2.00656 1.83883 1.95530 1.89145 1.89769 1.86730 2.12453 2.13233 2.02632 2.13233 2.12453 2.02632 1.93676 1.93151 1.88863 1.90319 1.89028 1.91292 1.89237 1.94715 1.92979 1.88364 1.91097 1.89914 1.89237 1.94715 1.92979 1.88365 1.91097 1.89914 1.93676 1.93150 1.88863 1.90319 1.89028 1.91292 -1.79831 0.40947 2.43330 1.43547 -2.63993 -0.61610 -2.74139 0.40136 0.30704 -2.83340 1.01905 -1.09630 3.09068 -2.03478 2.13305 0.03685 0.57086 2.65195 -1.60707 -2.22143 -0.14034 1.88382 -2.59906 0.54136 0.18964 -2.95312 3.07798 1.00600 -1.11007 0.26554 -1.80644 2.36068 0.57090 -1.60704 2.65198 -2.22139 1.88386 -0.14030 -2.59899 0.54132 0.18971 -2.95317 3.07799 1.00600 -1.11006 0.26556 -1.80643 2.36069 -1.79833 2.43329 0.40945 1.43549 -0.61608 -2.63991 -2.74146 0.40141 0.30693 -2.83338 1.01919 -1.09616 3.09082 -2.03461 2.13323 0.03702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000035 0.008342 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.373026e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 9 10 7 9 11 8 9 12 7 10 13 8 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.272 1.272 1.4566 1.4069 1.473 1.4959 1.4085 1.4746 1.4959 1.4085 1.4746 1.4566 1.4069 1.473 1.1038 1.1073 1.1073 1.1038 1.1075 1.1067 1.1003 1.1001 1.1089 1.106 1.1001 1.1089 1.106 1.1075 1.1067 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 9 8 8 9 7 7 10 8 8 10 3 3 3 5 5 15 4 4 4 6 6 17 1 1 3 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 11 11 9 12 12 10 13 13 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 4 4 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 123.4487 117.612 118.7489 123.0982 116.4169 117.4897 123.0945 116.4196 117.4885 123.4498 117.6102 118.7488 114.9582 108.7189 108.3857 112.0457 105.3426 106.9962 114.9597 105.3435 112.0439 108.383 108.7215 106.9952 121.7401 122.1725 116.0874 122.1729 121.7408 116.0863 110.9647 110.6759 108.2104 109.0381 108.3083 109.6 108.4091 111.5723 110.584 107.9293 109.4838 108.8065 108.4105 111.5713 110.585 107.9282 109.4834 108.8067 110.966 110.6738 108.2101 109.0382 108.3092 109.6002 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 11 11 11 7 7 11 11 7 7 7 9 9 9 9 9 9 12 12 12 8 8 12 12 8 8 8 9 9 9 10 10 10 13 13 13 7 7 13 13 7 7 7 10 10 10 10 10 10 14 14 14 8 8 14 14 8 8 8 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 5 15 16 5 15 16 1 4 1 4 19 20 21 19 20 21 6 17 18 6 17 18 1 3 1 3 22 23 24 22 23 24 3 15 16 3 15 16 2 6 2 6 25 26 27 25 26 27 4 17 18 4 17 18 2 5 2 5 28 29 30 28 29 -102.9874 23.5135 139.481 82.0985 -151.4005 -35.4331 -157.2202 22.8948 17.6394 -162.2456 58.387 -62.8091 177.0847 -116.7734 122.0306 1.9243 32.7322 151.9693 -92.0478 -127.1618 -7.9247 108.0582 -148.8129 31.0716 10.8803 -169.2352 176.2101 57.4936 -63.7569 15.1533 -103.5632 135.1864 32.6989 -92.0776 151.9379 -127.1877 108.0358 -7.9487 -148.8891 31.1183 10.7974 -169.1952 176.2047 57.4893 -63.7613 15.1554 -103.56 135.1894 -102.9764 139.4918 23.5255 82.1194 -35.4123 -151.3786 -157.1409 22.8517 17.7085 -162.2988 58.3919 -62.8038 177.0913 -116.7591 122.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 184.11119999999994 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834159 0.000000 2.297860 4.120497 0.000000 2.303449 4.617115 2.400941 0.000000 4.617196 2.303489 2.464595 3.591465 0.000000 4.121027 2.297839 3.008389 2.464702 2.400987 0.000000 3.621174 3.650749 1.462691 2.941541 1.466387 2.933550 0.000000 3.650861 3.621218 2.933360 1.466473 2.941349 1.462626 2.850681 0.000000 1.238485 4.784007 1.400459 1.403576 3.472206 3.043556 2.535252 2.551932 0.000000 4.784245 1.238517 3.043283 3.472229 1.403497 1.400544 2.551856 2.535199 3.660206 0.000000 2.773334 4.716690 1.458834 3.718693 3.250009 4.114009 2.473316 4.319231 2.464615 3.889808 0.000000 2.769578 5.878103 3.727283 1.458947 5.023601 3.606384 4.337696 2.472102 2.464385 4.797649 4.926874 0.000000 5.878234 2.769568 3.606409 5.023685 1.458999 3.727290 2.472083 4.337554 4.797696 2.464255 4.006410 6.452087 0.000000 4.718156 2.772933 4.114462 3.250437 3.718717 1.458745 4.319567 2.473278 3.890690 2.464568 5.030130 4.006715 4.926745 0.000000 3.816027 4.195965 2.122442 2.708601 2.113318 3.116806 1.091221 2.549986 2.697889 3.025664 3.353158 3.940913 3.089927 4.544646 0.000000 4.187478 4.346090 2.065797 3.911237 2.090273 3.990963 1.098186 3.929987 3.288839 3.402528 2.520818 5.247343 2.460808 5.360594 1.730478 0.000000 4.346365 4.187756 3.990873 2.090378 3.911083 2.065824 3.929993 1.098247 3.402727 3.288932 5.360377 2.460816 5.247186 2.520771 3.519105 4.997658 0.000000 4.195736 3.816296 3.116532 2.113335 2.708353 2.122406 2.549863 1.091183 3.025555 2.697875 4.544349 3.089886 3.940750 3.352967 1.928437 3.519076 1.730359 0.000000 3.229666 5.558664 2.085221 4.333373 3.802893 4.988518 2.789369 5.007026 3.054441 4.697386 1.093848 5.465404 4.341391 6.020728 3.539889 2.433615 6.065656 5.053412 0.000000 3.725814 4.157368 2.091231 4.345215 2.962357 4.108265 2.667252 4.641313 3.267074 3.566616 1.093820 5.660939 3.451071 4.972860 3.716040 2.642435 5.687748 4.847260 1.789888 0.000000 2.423658 5.266899 2.117447 3.899354 4.123656 4.496670 3.410518 4.713340 2.567340 4.499649 1.093339 4.907386 4.980409 5.153834 4.201989 3.586864 5.659676 5.139488 1.780947 1.778212 0.000000 2.383435 6.680240 3.927643 2.123208 5.649193 4.474417 4.754498 3.416517 2.562436 5.573878 4.928947 1.093036 7.047385 4.881962 4.413471 5.529174 3.541451 3.959511 5.342979 5.803598 4.764148 0.000000 3.307472 5.893492 4.335569 2.084730 5.461150 3.626281 5.008811 2.767924 3.089407 4.957948 5.455789 1.093884 6.916639 3.608395 4.729536 5.993601 2.466838 3.611920 6.137629 6.087464 5.312750 1.780634 0.000000 3.677409 6.281165 4.349361 2.087851 5.341117 4.030083 4.659929 2.673508 3.241498 5.183150 5.661214 1.094024 6.709359 4.535925 4.023286 5.539281 2.431815 2.984769 6.100283 6.382332 5.783435 1.776786 1.789870 0.000000 6.680502 2.383672 4.474457 5.649248 2.123305 3.927612 3.416511 4.754309 5.573970 2.562391 4.881599 7.047326 1.093040 4.928660 3.959529 3.541447 5.528954 4.413261 5.325543 4.214247 5.775087 7.742163 7.387791 7.286309 0.000000 5.893692 3.306994 3.626373 5.461261 2.084783 4.335546 2.767981 5.008685 4.958021 3.089129 3.608096 6.916700 1.093932 5.455747 3.612053 2.466870 5.993494 4.729412 3.854735 2.876290 4.573581 7.387916 7.393211 7.293743 1.780672 0.000000 6.281131 3.677674 4.030113 5.341302 2.087902 4.349481 2.673480 4.659931 5.183187 3.241508 4.535765 6.709470 1.093987 5.661122 2.984838 2.431859 5.539227 4.023291 4.657664 4.148353 5.582928 7.286485 7.293776 6.816215 1.776718 1.789876 0.000000 5.560288 3.229297 4.988903 3.803586 4.333058 2.085215 5.007125 2.789519 4.698392 3.054238 6.020700 4.342141 5.464793 1.093928 5.053494 6.065619 2.433864 3.539658 6.968746 5.973751 6.196726 5.326350 3.855640 4.658205 5.342119 6.137155 6.099693 0.000000 4.159589 3.725404 4.109347 2.963049 4.345626 2.091190 4.642170 2.667258 3.568108 3.267201 4.973648 3.451489 5.661247 1.093765 4.847974 5.688539 2.642143 3.715950 5.974657 5.089061 4.887606 4.214841 2.876547 4.148520 5.803670 6.087954 6.382664 1.789897 0.000000 5.268313 2.423079 4.497074 4.123991 3.899500 2.117443 4.713706 3.410521 4.500409 2.567355 5.153626 4.980628 4.907363 1.093414 5.139848 5.659889 3.586937 4.201915 6.196447 4.886601 5.243256 5.775327 4.573781 5.583076 4.764012 5.312737 5.783448 1.781043 1.778176 0.000000 0.9458063 0.6284786 0.4579297 -14.02237 -10.01386 -10.01386 -9.97819 -9.97817 -9.92204 -9.92203 -9.91897 -9.91896 -0.97019 -0.96308 -0.88620 -0.87317 -0.83771 -0.82571 -0.67462 -0.67009 -0.66404 -0.66087 -0.60762 -0.59758 -0.52879 -0.51479 -0.50007 -0.46774 -0.46048 -0.43320 -0.42986 -0.41854 -0.40566 -0.39895 -0.38944 -0.38881 -0.37963 -0.36802 -0.35901 -0.35377 -0.34617 -0.34393 -0.33908 -0.33457 -0.33124 -0.32782 -0.22450 -0.21450 -0.20192 -0.20045 -0.19416 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2.413280 3.677352 6.296141 6.006340 5.296449 1.786322 0.000000 3.725375 6.468138 4.392840 2.131752 5.369111 4.177685 4.664635 2.834718 3.284311 5.310869 5.719197 1.105950 6.754769 4.720561 3.952284 5.568823 2.587731 3.197152 6.295836 6.396500 5.750369 1.801345 1.800997 0.000000 6.656300 2.325233 4.436848 5.590472 2.099828 3.865055 3.444217 4.665376 5.530706 2.498922 4.800666 7.006355 1.100065 4.882553 4.079184 3.534855 5.481743 4.253872 5.120769 4.205025 5.780592 7.658921 7.364922 7.325181 0.000000 5.987401 3.306862 3.674151 5.472831 2.146312 4.364337 2.804439 4.999951 5.010502 3.105189 3.665939 6.944194 1.108931 5.482081 3.677185 2.413161 6.014893 4.643701 3.688110 3.139357 4.729214 7.365267 7.472950 7.355479 1.786309 0.000000 6.468353 3.724975 4.177895 5.369042 2.131767 4.392645 2.834813 4.664230 5.310929 3.284317 4.721009 6.754723 1.105951 5.719031 3.197006 2.588059 5.568226 3.951677 4.742373 4.482874 5.793547 7.325272 7.355244 6.899117 1.801342 1.800998 0.000000 5.230162 3.456617 4.858729 3.745733 4.437103 2.136284 5.045176 2.794592 4.486025 3.197094 5.752920 4.235210 5.621324 1.107539 5.156120 6.101092 2.445972 3.598978 6.767653 5.583195 5.912959 5.121023 3.688079 4.741995 5.471727 6.296116 6.295161 0.000000 3.794487 3.674530 3.850563 3.070660 4.296740 2.132014 4.529204 2.821629 3.334820 3.225254 4.503047 3.623552 5.599926 1.106716 4.823967 5.537247 2.903901 3.857825 5.583722 4.431278 4.415763 4.204937 3.138445 4.482195 5.682962 6.007194 6.396713 1.803088 0.000000 5.121090 2.324637 4.380393 4.206298 3.866744 2.095987 4.664466 3.414980 4.412949 2.500861 4.874566 5.085454 4.850114 1.100280 5.152050 5.569123 3.625761 4.144672 5.912690 4.415107 5.074048 5.780482 4.728618 5.793105 4.609872 5.296911 5.750350 1.789663 1.803441 0.000000 0.9638360 0.6100092 0.4758365 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= 170 170 170 170 170 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 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= 6786 NPrTT= 34272 LenC2= 6471 LenP2D= 22086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.42D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -682.699193279570 -682.458005737008 0.241187542562 -682.931060147288 -0.473054410280 -683.015978218890 -0.084918071601 -683.030160581793 -0.014182362903 -683.032971410230 -0.002810828437 -683.033054757014 -0.000083346784 -683.033061640811 -0.000006883797 -683.033390923047 -0.000329282236 -683.033390596188 0.000000326859 -683.033391487211 -0.000000891023 -683.033392105796 -0.000000618585 -683.033392160601 -0.000000054804 -683.033392163891 -0.000000003290 -683.033392164128 -0.000000000238 -683.033392164102 0.000000000026 -683.033392164 16 6.805263064140e+02 -3.631431723318e+03 1.249589332029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62748156e-04 -2.71988461e-04 -1.39076074e+00 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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038265154 0.013082014 0.022427786 0.038248733 -0.013051669 0.022385290 0.003989906 -0.011152284 -0.008782072 -0.000414961 0.007959428 -0.003303622 0.000513136 -0.007941128 -0.003333013 -0.003926319 0.011231143 -0.008810993 -0.008186783 -0.000539196 0.005851087 0.008106664 0.000484262 0.005835989 0.027223712 -0.012179202 -0.015160799 -0.027268088 0.012080982 -0.015066923 -0.000127267 0.000320803 -0.000808136 0.000182748 -0.000341079 0.000034279 -0.000195671 0.000362869 0.000081616 0.000185265 -0.000391039 -0.000762367 -0.009283282 -0.002936283 -0.005361004 0.006424642 0.004792150 0.000739129 -0.006419588 -0.004759043 0.000758785 0.009294556 0.002961339 -0.005377875 -0.001378100 0.011331761 0.000954523 0.007202553 0.001453239 0.003432234 -0.004303586 -0.002012366 0.000683564 -0.000599619 0.004597627 0.003150995 -0.005813519 -0.008972128 0.003478094 -0.003189619 -0.004802999 -0.007346768 0.000592046 -0.004598824 0.003156395 0.005817935 0.008946369 0.003459782 0.003176935 0.004808998 -0.007368211 0.001376400 -0.011289299 0.000972176 -0.007237425 -0.001456490 0.003436984 0.004273752 0.002010045 0.000643076 0.038265154 0.009777279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.044665942233 -683.044719607156 -0.000053664922 -683.044716988117 0.000002619039 -683.044719929925 -0.000002941808 -683.044719986324 -0.000000056399 -683.044719989965 -0.000000003641 -683.044719990185 -0.000000000220 -683.044719990202 -0.000000000017 -683.044719990185 0.000000000017 -683.044719990 9 6.798612816303e+02 -3.627097923159e+03 1.247818247213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.723201 -18.723200 -14.030687 -14.030671 -14.028198 -14.028185 -10.018654 -10.018649 -9.982218 -9.982204 -9.925637 -9.925636 -9.923001 -9.923000 -0.959921 -0.949621 -0.881397 -0.868693 -0.835834 -0.821922 -0.672798 -0.668967 -0.661574 -0.659086 -0.606204 -0.592212 -0.529257 -0.511885 -0.496121 -0.461607 -0.459663 -0.429389 -0.426294 -0.420971 -0.405666 -0.396394 -0.385891 -0.383165 -0.377307 -0.368396 -0.356809 -0.351801 -0.344723 -0.342797 -0.340326 -0.333363 -0.327850 -0.326919 -0.226244 -0.221239 -0.203625 -0.202458 -0.196876 -0.196016 -0.008195 -0.004012 0.055558 0.067856 0.073049 0.085023 0.089591 0.091003 0.091236 0.092483 0.105456 0.107111 0.111835 0.123346 0.141436 0.143888 0.153961 0.165969 0.168154 0.171304 0.178431 0.178900 0.187437 0.192873 0.203693 0.209548 0.215915 0.222093 0.241305 0.258674 0.259542 0.265391 0.265694 0.276900 0.278336 0.293174 0.295421 0.298808 0.313347 0.323278 0.346129 0.351996 0.361175 0.367037 0.386675 0.389525 0.405192 0.413180 0.420546 0.426937 0.442850 0.444161 0.480358 0.499270 0.506949 0.522081 0.538679 0.611559 0.614082 0.643501 0.646610 0.656174 0.684332 0.735027 0.738272 0.762905 0.787860 0.839770 0.848699 0.856736 0.863537 0.884423 0.888862 0.890055 0.897076 0.908502 0.921487 0.926118 0.950049 0.965357 0.989075 1.017488 1.064060 1.064264 1.069582 1.088402 1.093347 1.109542 1.112205 1.127936 1.154530 1.158495 1.173130 1.205701 1.225132 1.252431 1.300169 1.326745 1.415064 1.424586 1.474506 1.557324 1.688674 1.698217 22.367876 22.403969 22.497326 22.531962 22.543062 22.562063 22.580699 22.600754 31.480000 31.500378 31.513186 31.519966 41.567137 41.570829 29.117836 29.117853 22.046588 22.046592 22.047100 22.047107 15.959645 15.960008 15.958341 15.959841 15.957661 15.957666 15.957506 15.957624 2.163571 2.365802 2.215892 1.857873 2.282252 1.950872 1.499562 1.548028 1.731317 1.543872 1.602054 1.572309 1.770605 1.452196 1.299546 1.327188 1.273757 1.406434 1.362323 1.411057 1.198214 1.321313 1.128396 1.381536 1.137405 1.630960 1.331819 1.233069 1.221659 1.297501 1.946646 1.635427 1.695926 1.545377 2.089133 1.956342 2.274711 2.091314 2.214999 1.871018 2.262197 2.199735 1.467428 1.211057 1.662431 1.455504 1.453949 1.288977 1.378046 1.246598 1.592104 1.314125 1.573667 1.223991 1.381256 0.984724 1.081842 1.277638 1.258314 1.322495 1.023435 1.209508 1.406334 1.716587 1.099268 1.911678 1.734800 1.773938 1.440807 1.983582 1.738044 1.564984 1.959917 1.605045 1.757352 1.646351 1.533000 1.730139 1.675083 1.733269 2.433889 2.437966 2.508531 2.321172 2.026712 1.977749 2.285407 1.863444 2.784943 2.504967 1.682538 1.581612 2.277414 3.032164 3.488473 1.537888 2.600285 2.209999 2.430576 2.239863 2.305598 2.269652 2.315990 2.506421 2.604994 2.676207 2.616921 2.732271 2.930591 2.715018 2.613503 2.814307 2.858557 3.030518 2.874884 2.654869 2.894963 2.694819 2.853984 2.951343 2.675756 2.712168 2.579654 2.664452 2.652236 2.573700 2.603476 2.673808 2.569508 2.691902 2.713045 2.630922 2.787381 2.850909 2.795192 2.891940 2.911375 3.329128 3.848778 4.140882 3.813727 3.812164 5.100448 5.212376 57.392387 57.392841 57.392196 57.394861 57.392208 57.393165 57.397350 57.398250 80.070728 80.075338 80.072416 80.074680 105.845351 105.844430 6.798612816303D+02 PT1989.200S 2017-07-21T18:07:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C H H H H H H H H H H H H H H H H -0.288082 -0.288130 -0.131044 -0.125741 -0.125738 -0.130972 -0.439809 -0.439826 0.283364 0.283454 -0.622275 -0.636044 -0.636015 -0.622347 0.252351 0.251337 0.251322 0.252360 0.225680 0.230861 0.271288 0.278588 0.228688 0.220818 0.278573 0.228680 0.220840 0.225654 0.230860 0.271305 0.00000 -14.02818 -10.01865 -10.01865 -9.98222 -9.98220 -9.92564 -9.92564 -9.92300 -9.92300 -0.95992 -0.94962 -0.88140 -0.86869 -0.83583 -0.82192 -0.67280 -0.66897 -0.66157 -0.65909 -0.60620 -0.59221 -0.52926 -0.51189 -0.49612 -0.46161 -0.45966 -0.42939 -0.42629 -0.42097 -0.40567 -0.39639 -0.38589 -0.38316 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-33.9550 0.0086 0.0036 2.6196 0.7899 -1921.5869 -1066.2432 -474.4712 49.5002 0.0729 -47.6602 -0.0034 0.0681 -0.0111 -500.4426 -402.8662 -254.6747 -0.0122 0.0213 -13.3731 0 -683.04472 6.149E-9 6.652E-5 -11.4128133,8.7087125,2.7041008,9.9968942,0.0031162,-0.0002301 C01 [X(C8H16N4O2)] -0.0001532 0.0003412 -1.3762841 @ -0.000024648 0.000059022 -0.000017306 -0.000021579 0.000002876 0.000074731 -0.000016042 0.000059517 0.000188822 -0.000100614 0.000172874 0.000043896 0.000079300 -0.000143160 0.000106832 -0.000013003 -0.000038701 0.000230638 -0.000082136 0.000028714 -0.000098580 0.000077797 -0.000002652 -0.000098652 0.000160949 -0.000159308 -0.000041996 -0.000049815 0.000001247 -0.000259423 0.000002580 0.000009677 -0.000025434 -0.000051646 -0.000025698 -0.000048165 0.000049864 0.000038155 -0.000048398 -0.000008713 0.000001997 -0.000017886 0.000066088 0.000011626 0.000009835 -0.000032697 -0.000013139 0.000013530 0.000030234 0.000021853 0.000017783 -0.000060275 -0.000013911 0.000014699 0.000001695 -0.000034154 0.000004120 -0.000058286 0.000002119 -0.000033781 0.000028510 -0.000001509 -0.000017439 0.000009412 -0.000041056 -0.000026822 0.000002907 0.000052931 -0.000005219 0.000026458 0.000023145 0.000054926 -0.000015696 0.000035287 -0.000028224 -0.000003130 -0.000049116 -0.000007453 -0.000031542 -0.000023910 0.000055948 0.000001927 0.000035690 0.000003772 0.000059184 -0.000005804 -0.000029354 -0.000027081 -0.000004611 -0.000015402 184.11119999999994 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000145367 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.11119999999994 0 1 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29650.inp" -scrdir="/scratch/" chk=000145367-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145367 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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| 0.000381 0.000091 0.066114 0.023166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.3736542882 172 400 172 54 54 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 0 184.11119999999994 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.727644 0.000000 2.341002 4.026916 0.000000 2.347336 4.664818 2.388716 0.000000 4.664643 2.347331 2.489549 3.553673 0.000000 4.026427 2.341004 2.931718 2.489578 2.388686 0.000000 3.655088 3.669512 1.456554 2.872014 1.495857 2.922939 0.000000 3.669302 3.654908 2.922827 1.495862 2.871846 1.456557 2.833076 0.000000 1.272039 4.717265 1.406878 1.408503 3.482903 2.967660 2.521873 2.553931 0.000000 4.716555 1.272039 2.967375 3.482853 1.408492 1.406871 2.553873 2.521883 3.602192 0.000000 2.815814 4.459163 1.472967 3.722672 3.275880 3.951072 2.505981 4.277211 2.478379 3.714889 0.000000 2.785257 5.944706 3.726617 1.474614 5.000889 3.639863 4.292961 2.524842 2.464914 4.824500 4.940200 0.000000 5.944763 2.785093 3.640043 5.000904 1.474618 3.726528 2.524878 4.292695 4.824662 2.464893 4.041866 6.446742 0.000000 4.458943 2.815998 3.951525 3.276079 3.722766 1.472963 4.277554 2.505958 3.715710 2.478368 4.714949 4.041644 4.940232 0.000000 3.793927 4.328599 2.090903 2.557109 2.166904 3.162619 1.103806 2.553552 2.628495 3.115276 3.377861 3.816117 3.195810 4.570080 0.000000 4.277972 4.298090 2.089286 3.871967 2.083326 3.966560 1.107311 3.929459 3.319707 3.361459 2.601040 5.237223 2.463497 5.295468 1.777379 0.000000 4.297954 4.277631 3.966501 2.083345 3.871749 2.089257 3.929446 1.107315 3.361610 3.319732 5.295165 2.463425 5.236836 2.600850 3.542196 5.017323 0.000000 4.328489 3.793541 3.162362 2.166887 2.556835 2.090941 2.553384 1.103808 3.115112 2.628602 4.569705 3.195916 3.815668 3.377798 2.014700 3.542070 1.777373 0.000000 3.456939 5.230112 2.136270 4.437287 3.745410 4.858338 2.794568 5.045013 3.197178 4.485150 1.107537 5.621723 4.235194 5.752930 3.599130 2.446060 6.100989 5.155902 0.000000 3.673966 3.794527 2.132044 4.296385 3.070461 3.849743 2.821730 4.528562 3.225202 3.333699 1.106717 5.599516 3.623982 4.502573 3.857905 2.904307 5.536576 4.823389 1.803087 0.000000 2.324213 5.121587 2.095995 3.866595 4.206190 4.380049 3.414996 4.664165 2.500872 4.412270 1.100281 4.849968 5.085752 4.874763 4.144685 3.625879 5.568883 5.151704 1.789653 1.803442 0.000000 2.325674 6.656466 3.865214 2.099807 5.590518 4.436744 4.665663 3.444185 2.498919 5.530555 4.882704 1.100063 7.006480 4.800673 4.254256 5.482173 3.534813 4.079215 5.472331 5.682778 4.609889 0.000000 3.306611 5.987128 4.364255 2.146322 5.472648 3.673819 5.000067 2.804437 3.105245 5.010156 5.481703 1.108933 6.943997 3.665459 4.644081 6.015088 2.413280 3.677352 6.296142 6.006341 5.296449 1.786322 0.000000 3.725375 6.468137 4.392840 2.131751 5.369111 4.177684 4.664635 2.834717 3.284310 5.310869 5.719197 1.105950 6.754769 4.720562 3.952284 5.568822 2.587731 3.197152 6.295836 6.396499 5.750368 1.801345 1.800997 0.000000 6.656301 2.325233 4.436848 5.590473 2.099828 3.865055 3.444218 4.665376 5.530707 2.498922 4.800666 7.006356 1.100065 4.882553 4.079184 3.534855 5.481743 4.253872 5.120769 4.205025 5.780592 7.658921 7.364922 7.325180 0.000000 5.987401 3.306861 3.674151 5.472831 2.146312 4.364337 2.804439 4.999951 5.010502 3.105189 3.665938 6.944194 1.108931 5.482082 3.677185 2.413161 6.014893 4.643702 3.688109 3.139356 4.729214 7.365267 7.472951 7.355478 1.786310 0.000000 6.468353 3.724974 4.177896 5.369042 2.131768 4.392645 2.834814 4.664230 5.310930 3.284317 4.721010 6.754723 1.105951 5.719032 3.197006 2.588059 5.568226 3.951677 4.742375 4.482875 5.793547 7.325272 7.355245 6.899116 1.801343 1.800999 0.000000 5.230162 3.456617 4.858728 3.745732 4.437103 2.136283 5.045175 2.794592 4.486025 3.197094 5.752920 4.235210 5.621324 1.107539 5.156119 6.101091 2.445972 3.598978 6.767653 5.583195 5.912959 5.121023 3.688079 4.741995 5.471727 6.296115 6.295161 0.000000 3.794487 3.674530 3.850563 3.070660 4.296740 2.132014 4.529204 2.821628 3.334820 3.225254 4.503047 3.623552 5.599927 1.106716 4.823967 5.537247 2.903901 3.857825 5.583722 4.431278 4.415763 4.204937 3.138445 4.482195 5.682962 6.007194 6.396714 1.803088 0.000000 5.121090 2.324637 4.380392 4.206297 3.866743 2.095987 4.664466 3.414980 4.412949 2.500860 4.874566 5.085454 4.850114 1.100279 5.152050 5.569123 3.625761 4.144672 5.912689 4.415107 5.074047 5.780482 4.728618 5.793104 4.609872 5.296911 5.750350 1.789663 1.803441 0.000000 C8H16N4O2 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 0 184.11119999999994 AuxInfo=1/0/N:11,13,12,14,7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:30O1O1NNNNCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1s3s4;s2s5s6;s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9638360 0.6100091 0.4758364 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= 6786 NPrTT= 34272 LenC2= 6471 LenP2D= 22086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.42D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -682.717472078863 -682.396183191800 0.321288887063 -682.937072143500 -0.540888951700 -683.032937177274 -0.095865033774 -683.041936488832 -0.008999311558 -683.044468763647 -0.002532274814 -683.044531072956 -0.000062309309 -683.044545334652 -0.000014261695 -683.044737808064 -0.000192473412 -683.044735755106 0.000002052958 -683.044738801934 -0.000003046828 -683.044738847828 -0.000000045894 -683.044738913992 -0.000000066164 -683.044738917868 -0.000000003876 -683.044738917950 -0.000000000082 -683.044738917941 0.000000000009 -683.044738918 16 6.798610650854e+02 -3.627096836491e+03 1.247817378200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 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= 6.85D-15 1.08D-09 XBig12= 1.77D+02 5.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 7.95D+01 2.08D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 2.26D-01 5.83D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 9.80D-05 8.44D-04. 50 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 8.58D-09 8.71D-06. 4 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 5.28D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.78D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.311 9.506 118.973 0.004 0.000 97.770 235.288 5.210 192.175 0.014 0.004 174.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649.800S 2017-07-21T18:14:38.000+02:00 -18.72321 -18.72321 -14.03072 -14.03071 -14.02820 -14.02818 -10.01867 -10.01867 -9.98223 -9.98222 -9.92564 -9.92564 -9.92300 -9.92300 -0.95993 -0.94963 -0.88140 -0.86871 -0.83584 -0.82193 -0.67280 -0.66897 -0.66158 -0.65908 -0.60621 -0.59222 -0.52927 -0.51190 -0.49613 -0.46162 -0.45968 -0.42939 -0.42630 -0.42098 -0.40567 -0.39640 -0.38589 -0.38317 -0.37731 -0.36840 -0.35681 -0.35180 -0.34473 -0.34280 -0.34034 -0.33337 -0.32786 -0.32693 -0.22626 -0.22125 -0.20364 -0.20248 -0.19688 -0.19603 -0.00821 -0.00403 0.05555 0.06784 0.07300 0.08503 0.08957 0.09095 0.09122 0.09245 0.10545 0.10710 0.11182 0.12332 0.14144 0.14384 0.15394 0.16594 0.16814 0.17130 0.17842 0.17888 0.18742 0.19285 0.20364 0.20955 0.21584 0.22207 0.24128 0.25860 0.25954 0.26538 0.26569 0.27690 0.27831 0.29315 0.29543 0.29880 0.31329 0.32326 0.34606 0.35191 0.36115 0.36701 0.38654 0.38955 0.40509 0.41298 0.42050 0.42683 0.44288 0.44403 0.48026 0.49928 0.50693 0.52203 0.53864 0.61151 0.61408 0.64350 0.64662 0.65620 0.68420 0.73501 0.73828 0.76287 0.78791 0.83975 0.84869 0.85682 0.86349 0.88438 0.88886 0.89006 0.89708 0.90851 0.92149 0.92613 0.95008 0.96532 0.98909 1.01752 1.06405 1.06425 1.06957 1.08840 1.09334 1.10953 1.11219 1.12792 1.15452 1.15849 1.17310 1.20568 1.22507 1.25243 1.30014 1.32667 1.41509 1.42450 1.47446 1.55729 1.68861 1.69817 22.36785 22.40395 22.49731 22.53196 22.54305 22.56206 22.58069 22.60074 31.47998 31.50036 31.51317 31.51995 41.56712 41.57081 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 N N N N C C C C C C C C H H H H H H H H H H H H H H H H -0.305306 -0.305308 -0.137367 -0.146104 -0.146167 -0.137284 -0.408905 -0.408929 0.285254 0.285283 -0.611963 -0.625438 -0.625473 -0.611945 0.255864 0.241383 0.241391 0.255878 0.218408 0.234543 0.277254 0.278126 0.222696 0.221540 0.278166 0.222688 0.221544 0.218414 0.234541 0.277217 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 O O N N N N C C C C C C C C -0.305306 -0.305308 -0.137367 -0.146104 -0.146167 -0.137284 0.088341 0.088339 0.285254 0.285283 0.118242 0.096925 0.096925 0.118226 0.00000 9.70854827e-05 -3.60124058e-04 -1.37643898e+00 1.38311251e+02 9.50560435e+00 1.18973249e+02 4.32208404e-03 -1.31690702e-04 9.77700085e+01 -13.6111 -0.0004 0.0002 0.0006 8.5703 16.6330 65.0693 80.3959 98.8520 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 65.0686 80.3911 98.8182 102.1730 107.2313 113.5523 120.2986 128.2110 132.0595 180.9115 251.4264 265.8846 291.4896 299.0101 334.0741 373.6161 377.8866 393.2169 408.5790 437.6806 514.7904 538.4871 573.6824 631.9424 709.2929 715.8825 745.2932 770.0424 893.0742 915.7117 982.1882 994.3746 1018.4226 1037.4176 1052.8073 1113.3832 1121.5779 1121.5934 1128.1662 1131.9513 1157.2096 1189.7879 1211.2350 1238.1865 1244.2895 1246.1138 1281.4418 1313.3616 1350.2963 1384.6139 1405.8437 1406.9844 1415.6613 1416.0035 1432.3384 1451.7746 1465.4444 1474.3690 1479.8406 1482.9434 1484.7539 1486.2039 1487.4763 1494.7216 1500.6949 1507.3641 1585.0675 1597.7313 2959.1043 2959.1588 2965.6344 2966.1757 2985.9325 2990.0498 3037.0459 3037.8415 3039.5713 3041.2787 3041.6717 3048.3244 3120.0768 3120.1419 3121.4314 3121.5460 3.1662 5.9007 1.7228 1.8685 2.4834 1.4416 1.1258 1.3170 1.4033 3.0260 3.0254 3.9702 3.0395 4.7820 2.9925 3.8887 6.9890 2.1908 5.0149 2.8378 5.4599 2.5591 4.7418 5.5076 8.3977 8.1652 5.2120 6.3850 3.7286 3.5790 2.1136 1.7340 1.8846 1.8372 2.2293 2.1156 1.3059 1.3010 1.2856 1.4400 2.1724 2.9719 2.6363 2.1781 4.3797 2.3627 2.3907 1.6904 1.7969 1.4797 1.5713 1.2309 1.2212 1.2008 1.3148 1.3193 1.0621 1.0659 1.0610 1.0540 1.0605 1.0704 1.0604 1.2119 1.3387 1.0956 6.5373 6.9854 1.0392 1.0392 1.0363 1.0368 1.0604 1.0638 1.0998 1.0989 1.1028 1.1024 1.1018 1.1001 1.0966 1.0966 1.0962 1.0962 0.0079 0.0225 0.0099 0.0115 0.0168 0.0110 0.0096 0.0128 0.0144 0.0584 0.1127 0.1654 0.1522 0.2519 0.1968 0.3198 0.5880 0.1996 0.4932 0.3203 0.8525 0.4372 0.9195 1.2959 2.4892 2.4655 1.7057 2.2307 1.7522 1.7682 1.2013 1.0102 1.1517 1.1650 1.4558 1.5452 0.9678 0.9643 0.9640 1.0871 1.7140 2.4787 2.2788 1.9675 3.9952 2.1616 2.3130 1.7179 1.9303 1.6714 1.8298 1.4357 1.4420 1.4185 1.5893 1.6383 1.3438 1.3652 1.3690 1.3657 1.3774 1.3930 1.3824 1.5953 1.7763 1.4666 9.6771 10.5062 5.3613 5.3614 5.3702 5.3745 5.5702 5.6035 5.9767 5.9751 6.0028 6.0076 6.0059 6.0226 6.2894 6.2899 6.2929 6.2935 0.0025 0.9539 3.5215 3.6438 5.2621 0.4674 0.0422 1.6115 1.8109 3.2909 6.6396 14.3097 2.7628 1.9314 3.5928 5.5580 0.1579 11.1079 10.7440 6.1448 8.9435 0.6294 3.3229 37.6677 0.5302 17.8450 21.8429 14.4270 37.6403 4.6720 2.2108 36.0075 10.1912 85.8346 0.0606 82.2168 0.8930 10.8760 0.2617 27.1631 111.7588 20.9506 55.3003 2.8477 71.6997 27.8414 12.1107 95.9605 15.0179 55.5944 138.3793 2.6723 117.7123 42.9271 221.5439 56.7921 20.3569 3.5890 10.1501 19.0480 19.9036 6.1931 44.9864 5.2010 184.7926 12.1873 450.8323 137.6749 8.0569 119.6632 105.4259 19.7281 76.7742 38.0655 16.2835 76.2129 20.8829 48.3087 21.2265 24.2977 1.1659 0.9503 3.8166 0.3817 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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