Gaussian 09 GINC-KIMIK2033 CBGUSER 000268305 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28671.inp" -scrdir="/scratch/" chk=000268305.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 10 5 5 7 10 14 17 7 8 11 12 9 13 10 19 15 20 16 21 17 22 23 24 25 16 26 27 18 28 29 30 1.2174 1.2171 1.2214 1.4047 1.441 1.4851 1.5026 1.4233 1.4505 1.4183 1.4254 1.3552 1.4768 1.4584 1.0923 1.3803 1.0924 1.3802 1.0881 1.3399 1.1033 1.1019 1.1021 1.1123 1.4138 1.0884 1.0918 1.4823 1.1024 1.1022 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 8 8 10 1 1 4 6 6 15 7 7 16 8 8 17 4 4 4 23 23 24 11 11 16 12 12 15 5 5 13 17 17 17 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 14 14 3 17 17 8 11 11 6 12 12 9 13 13 10 19 19 4 9 9 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 16 26 26 15 27 27 13 18 18 28 29 30 29 30 30 122.6828 120.094 117.2227 125.0511 117.8681 117.0808 118.9979 118.9189 122.0832 119.351 121.3234 119.3255 120.7882 118.7869 120.4079 122.4685 122.9147 114.6144 118.2506 126.0385 115.7105 121.0579 119.0599 119.8822 120.0631 120.205 119.7319 123.9888 114.3985 121.6126 111.0973 111.0838 109.6256 109.8179 107.554 107.5319 119.7809 120.725 119.4941 120.8535 120.0524 119.0942 117.9582 114.6617 127.3783 111.4452 111.9619 112.329 107.1637 106.6631 106.9442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 14 14 7 7 14 14 7 7 7 10 10 10 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 19 19 6 6 20 20 7 7 21 21 8 8 22 22 11 11 26 26 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 7 7 7 7 10 10 10 10 14 14 14 14 14 14 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 6 12 6 12 1 9 1 9 23 24 25 23 24 25 13 18 13 18 4 12 4 12 9 13 9 13 15 20 15 20 16 21 16 21 10 19 10 19 17 22 17 22 1 4 1 4 16 26 16 26 15 27 15 27 5 18 5 18 12 27 12 27 28 29 30 28 29 30 -0.0039 179.8499 179.7396 -0.4066 -179.5639 0.2043 0.6857 -179.5461 61.2303 -61.3316 179.9671 -119.0125 118.4256 -0.2756 161.3322 -19.1114 -18.7377 160.8188 -0.2793 179.8639 179.6687 -0.1881 0.363 -178.1433 -179.5833 1.9104 0.1208 -179.8907 -179.9328 0.0556 -179.7377 0.3024 0.1162 -179.8437 -0.1569 -179.5644 178.3251 -1.0823 -105.1472 74.8903 76.3407 -103.6218 179.6253 -0.1222 -0.9219 179.3306 0.0214 179.9279 -179.967 -0.0605 0.0272 -179.9671 179.9873 -0.007 -179.8898 0.6175 0.0701 -179.4226 -0.0973 179.8971 179.9951 -0.0105 -86.0393 153.9434 33.5895 93.4676 -26.5497 -146.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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= 8778 NPrTT= 45564 LenC2= 7890 LenP2D= 26303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00396 0.00566 0.00850 0.01093 0.01301 0.01473 0.01625 0.01658 0.01753 0.01802 0.01929 0.01989 0.02003 0.02038 0.02082 0.02121 0.02152 0.02197 0.02228 0.03266 0.04561 0.07177 0.07342 0.07454 0.07674 0.09469 0.14765 0.15778 0.15861 0.15991 0.15999 0.16000 0.16001 0.16002 0.16028 0.16037 0.16134 0.16196 0.21931 0.22194 0.22395 0.22614 0.23847 0.24503 0.24585 0.24956 0.25010 0.25289 0.25692 0.27740 0.28844 0.30689 0.32207 0.32459 0.32991 0.33389 0.33423 0.33455 0.33470 0.33504 0.34057 0.34534 0.34560 0.34605 0.35002 0.35042 0.35503 0.36007 0.37180 0.38187 0.38543 0.39040 0.40071 0.41875 0.43026 0.45212 0.47345 0.48755 0.53209 0.58996 0.73952 0.95282 0.96640 RFO step: Lambda=-1.02685652D-06. 1 2 3 0.00173721 0.00000179 0.00000000 0.00000150 0.00000125 0.00000125 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.40539 2.44133 2.44272 2.65847 2.70227 2.79224 2.84185 2.72044 2.76668 2.69105 2.69269 2.61906 2.78577 2.76026 2.06410 2.65132 2.06867 2.65419 2.06401 2.58184 2.07536 2.08717 2.08675 2.07915 2.68064 2.06764 2.06983 2.83862 2.08358 2.08082 2.08869 2.14365 2.10282 2.03670 2.15908 2.03711 2.08698 2.07234 2.07292 2.13781 2.09676 2.10462 2.08178 2.07697 2.08663 2.11754 2.15736 2.12546 1.99928 2.11609 2.14824 2.01881 2.11995 2.08158 2.08157 2.10292 2.09876 2.08149 2.21649 2.04907 2.01748 1.93492 1.93360 1.86701 1.90996 1.90729 1.91042 2.08323 2.09956 2.10039 2.10530 2.08350 2.09438 2.01546 1.99758 2.26965 1.92647 1.92210 1.94724 1.91209 1.85884 1.89575 -0.00851 3.12587 3.13970 -0.00910 -3.12215 0.02937 0.01306 -3.11861 1.06827 -1.05584 -3.13690 -2.06710 2.09198 0.01092 3.13222 -0.03969 -0.00527 3.10601 -0.01533 3.13338 3.10992 -0.02456 0.01634 -3.05756 -3.10827 0.10102 0.02306 -3.10443 -3.13552 0.02017 -3.12417 0.01292 0.01027 -3.13582 0.00609 -3.08281 3.07874 -0.01015 -2.51450 0.64641 0.69641 -2.42586 3.12337 -0.02835 -0.06747 3.06399 -0.00669 3.13891 3.12080 -0.01679 0.00636 -3.14144 -3.13077 0.00461 -3.08689 0.09075 0.03568 -3.06986 -0.00831 3.13953 3.12927 -0.00607 -0.75002 -2.86348 1.31313 2.35583 0.24236 -1.86421 0.00011 -0.00002 -0.00007 0.00006 -0.00010 0.00005 -0.00030 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00007 0.00002 -0.00004 0.00002 0.00008 0.00024 -0.00032 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00008 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00015 0.00023 -0.00008 -0.00001 0.00013 -0.00006 -0.00001 0.00004 -0.00010 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00005 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00002 -0.00005 0.00002 -0.00006 -0.00008 -0.00009 0.00004 0.00005 -0.00001 0.00004 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00013 0.00012 0.00002 0.00001 -0.00001 0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00019 -0.00001 -0.00018 -0.00008 0.00015 -0.00004 -0.00001 0.00004 -0.00005 0.00019 0.00015 0.00015 0.00011 0.00074 -0.00038 0.00078 -0.00033 0.00010 0.00002 0.00008 0.00006 -0.00002 0.00004 -0.00058 -0.00058 -0.00054 -0.00054 -0.00002 0.00003 -0.00003 0.00001 0.00005 -0.00019 0.00007 -0.00017 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00026 -0.00025 -0.00002 -0.00001 0.00026 0.00066 0.00002 0.00042 -0.00073 0.00041 -0.00073 0.00041 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00026 0.00025 -0.00013 -0.00014 0.00002 0.00002 0.00001 0.00001 -0.00130 -0.00133 -0.00133 -0.00129 -0.00131 -0.00132 0.00019 0.00004 0.00003 0.00007 -0.00031 0.00019 -0.00101 0.00004 -0.00008 0.00000 -0.00009 -0.00006 -0.00001 0.00002 -0.00005 -0.00008 -0.00002 -0.00004 -0.00002 -0.00004 0.00010 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00016 -0.00024 0.00000 0.00021 0.00005 -0.00025 0.00020 0.00035 0.00084 -0.00120 0.00007 0.00000 -0.00007 -0.00019 0.00017 0.00002 0.00014 -0.00018 0.00005 -0.00028 0.00026 0.00002 -0.00008 -0.00014 0.00023 -0.00002 -0.00009 0.00010 -0.00004 0.00015 -0.00011 -0.00033 -0.00010 0.00045 -0.00014 -0.00008 0.00009 0.00017 0.00009 -0.00013 -0.00001 0.00001 0.00000 0.00006 -0.00009 0.00003 -0.00060 0.00074 -0.00016 0.00020 0.00062 -0.00060 0.00037 0.00036 -0.00096 0.00079 0.00080 0.00036 0.00037 -0.00021 -0.00108 0.00020 -0.00067 -0.00008 -0.00015 0.00000 -0.00049 -0.00055 -0.00040 -0.00049 -0.00119 -0.00019 -0.00088 0.00007 0.00006 0.00032 0.00031 -0.00055 -0.00057 -0.00081 -0.00083 -0.00027 -0.00012 -0.00001 0.00014 -0.00022 -0.00018 -0.00022 -0.00017 0.00021 0.00005 0.00022 0.00006 0.00218 0.00142 0.00216 0.00139 -0.00031 0.00058 -0.00016 0.00074 0.00013 0.00000 -0.00003 -0.00016 0.00007 -0.00006 0.00002 -0.00011 -0.00213 -0.00132 -0.00138 -0.00057 -0.00002 0.00011 0.00011 0.00024 0.00287 0.00187 0.00307 0.00205 0.00105 0.00224 0.00013 -0.00004 -0.00006 0.00011 -0.00026 0.00018 -0.00098 0.00004 -0.00005 0.00003 -0.00007 -0.00007 -0.00005 0.00007 -0.00005 -0.00009 -0.00002 -0.00005 -0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00008 -0.00022 0.00002 0.00025 0.00009 -0.00027 0.00019 0.00033 0.00089 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2.65857 2.70201 2.79242 2.84088 2.72048 2.76663 2.69108 2.69262 2.61900 2.78573 2.76033 2.06405 2.65124 2.06865 2.65414 2.06399 2.58180 2.07545 2.08711 2.08672 2.07918 2.68065 2.06763 2.06983 2.83870 2.08336 2.08084 2.08894 2.14373 2.10255 2.03689 2.15942 2.03800 2.08576 2.07241 2.07291 2.13775 2.09655 2.10480 2.08181 2.07713 2.08643 2.11760 2.15709 2.12577 1.99925 2.11600 2.14814 2.01901 2.11994 2.08151 2.08165 2.10287 2.09891 2.08140 2.21616 2.04883 2.01805 1.93480 1.93352 1.86709 1.91019 1.90736 1.91025 2.08322 2.09958 2.10038 2.10536 2.08342 2.09439 2.01504 1.99831 2.26932 1.92659 1.92286 1.94659 1.91244 1.85924 1.89474 -0.00753 3.12682 3.14021 -0.00863 -3.12162 0.02791 0.01405 -3.11962 1.06829 -1.05597 -3.13682 -2.06752 2.09141 0.01056 3.13114 -0.04145 -0.00600 3.10459 -0.01528 3.13347 3.11021 -0.02423 0.01584 -3.05832 -3.10902 0.10002 0.02283 -3.10456 -3.13551 0.02029 -3.12439 0.01278 0.01001 -3.13600 0.00604 -3.08300 3.07895 -0.01010 -2.51205 0.64849 0.69859 -2.42406 3.12233 -0.02736 -0.06836 3.06514 -0.00662 3.13887 3.12076 -0.01693 0.00646 -3.14148 -3.13075 0.00449 -3.08876 0.08968 0.03417 -3.07058 -0.00831 3.13967 3.12938 -0.00582 -0.74845 -2.86294 1.31487 2.35658 0.24210 -1.86328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000057 0.005187 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309104e-06 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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 10 5 5 7 10 14 17 7 8 11 12 9 13 10 19 15 20 16 21 17 22 23 24 25 16 26 27 18 28 29 30 1.2729 1.2919 1.2926 1.4068 1.43 1.4776 1.5038 1.4396 1.4641 1.424 1.4249 1.3859 1.4742 1.4607 1.0923 1.403 1.0947 1.4045 1.0922 1.3663 1.0982 1.1045 1.1043 1.1002 1.4185 1.0942 1.0953 1.5021 1.1026 1.1011 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 8 8 10 1 1 4 6 6 15 7 7 16 8 8 17 4 4 4 23 23 24 11 11 16 12 12 15 5 5 13 17 17 17 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 14 14 3 17 17 8 11 11 6 12 12 9 13 13 10 19 19 4 9 9 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 16 26 26 15 27 27 13 18 18 28 29 30 29 30 30 122.8218 120.4827 116.6945 123.7065 116.7177 119.5754 118.7361 118.7696 122.4873 120.1356 120.5861 119.2771 119.0016 119.5552 121.3262 123.6077 121.7801 114.5503 121.2429 123.0851 115.6695 121.4644 119.2657 119.2651 120.4885 120.2503 119.2608 126.9956 117.4031 115.5929 110.8628 110.7868 106.9718 109.4329 109.2797 109.4591 119.3602 120.2957 120.3437 120.6246 119.3755 119.9989 115.4771 114.453 130.0416 110.3787 110.1279 111.5686 109.5544 106.5036 108.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 14 14 7 7 14 14 7 7 7 10 10 10 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 19 19 6 6 20 20 7 7 21 21 8 8 22 22 11 11 26 26 5 5 5 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 7 7 7 7 10 10 10 10 14 14 14 14 14 14 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 6 12 6 12 1 9 1 9 23 24 25 23 24 25 13 18 13 18 4 12 4 12 9 13 9 13 15 20 15 20 16 21 16 21 10 19 10 19 17 22 17 22 1 4 1 4 16 26 16 26 15 27 15 27 5 18 5 18 12 27 12 27 28 29 30 28 29 -0.4875 179.0993 179.8917 -0.5215 -178.886 1.6828 0.7483 -178.683 61.2072 -60.4953 -179.7311 -118.4361 119.8614 0.6255 179.4629 -2.2739 -0.3019 177.9613 -0.8783 179.5295 178.1853 -1.4069 0.936 -175.1852 -178.0908 5.7879 1.3212 -177.8708 -179.6522 1.1558 -179.0017 0.7402 0.5886 -179.6695 0.3489 -176.6318 176.399 -0.5817 -144.0702 37.0368 39.9013 -138.9918 178.9558 -1.6245 -3.8657 175.5539 -0.3835 179.8462 178.8086 -0.9618 0.3647 -179.9914 -179.3797 0.2642 -176.8659 5.1994 2.0444 -175.8903 -0.4763 179.882 179.2939 -0.3478 -42.973 -164.0654 75.2368 134.9789 13.8864 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.576530 0.000000 7.455724 2.163449 0.000000 2.284602 7.486354 6.986364 0.000000 6.910013 1.217073 1.221394 6.616044 0.000000 4.096056 5.780235 4.947448 2.441092 4.763236 0.000000 3.576137 7.077224 6.352165 1.404725 6.113750 1.423277 0.000000 3.598591 4.801240 4.181707 2.815361 3.840277 1.450546 2.476181 0.000000 2.387102 5.391943 5.088472 2.455015 4.599531 2.439862 2.835338 1.355163 0.000000 1.217407 6.794578 6.505021 1.441035 6.023951 2.880631 2.497196 2.466882 1.458431 0.000000 5.513626 5.785518 4.692702 3.729274 4.722540 1.418328 2.447389 2.510231 3.740745 4.298807 0.000000 4.751733 8.149839 7.305287 2.467157 7.164066 2.458598 1.425397 3.779629 4.260490 3.802174 2.807260 0.000000 4.844601 3.501344 2.713779 4.291645 2.437404 2.519551 3.818061 1.476797 2.458317 3.820452 2.916813 4.977939 0.000000 2.708068 8.932796 8.470249 1.485107 8.090812 3.805734 2.504174 4.300049 3.810623 2.498018 4.951469 2.891201 5.776357 0.000000 6.308254 7.030888 5.898164 4.224029 5.995294 2.436600 2.819416 3.772329 4.876429 5.137151 1.380336 2.430091 4.296945 5.142655 0.000000 5.980049 8.121239 7.107361 3.720183 7.105859 2.814292 2.430623 4.264601 5.078754 4.927806 2.417170 1.380232 5.156929 4.271432 1.413794 0.000000 5.532244 2.334244 2.328209 5.179797 1.502587 3.484315 4.752997 2.487707 3.235027 4.609850 3.728252 5.878951 1.339911 6.640588 5.058054 5.993628 0.000000 5.459274 2.733012 3.596035 5.254832 2.512697 3.948533 4.980725 3.065729 3.504185 4.663628 4.332849 6.083936 2.530614 6.602724 5.537466 6.307302 1.482288 0.000000 2.629666 5.096015 5.032454 3.419702 4.453492 3.452698 3.925875 2.153638 1.092265 2.155703 4.658699 5.351260 2.719746 4.649354 5.873721 6.156205 3.245795 3.484638 0.000000 6.142776 4.993134 3.754648 4.607212 3.909751 2.170285 3.434787 2.733174 4.081460 4.932449 1.092401 3.899658 2.540024 5.922875 2.145035 3.409899 3.183814 3.994265 4.826530 0.000000 4.892859 9.139866 8.355959 2.715522 8.179211 3.447619 2.185457 4.658261 4.911303 4.154115 3.895252 1.088080 5.950238 2.532926 3.413931 2.139760 6.848346 6.958972 5.975926 4.987632 0.000000 5.440647 3.827723 2.422963 4.834814 2.651158 2.980290 4.281023 2.178105 3.128073 4.429460 3.137188 5.338815 1.103252 6.292060 4.448785 5.396874 2.135944 3.524900 3.344752 2.618235 6.328046 0.000000 3.457834 9.273264 8.931566 2.144282 8.485357 4.170062 2.831838 4.819399 4.455441 3.230065 5.171754 2.883100 6.274791 1.101942 5.189627 4.194309 7.008311 6.791644 5.322273 6.180035 2.339301 6.889537 0.000000 3.458477 9.578538 8.892928 2.144238 8.650012 4.167931 2.832393 4.812719 4.448570 3.226378 5.172883 2.889727 6.255865 1.102104 5.194527 4.201506 7.257098 7.391887 5.310942 6.180220 2.348970 6.608427 1.803437 0.000000 2.207014 9.251397 8.934453 2.133606 8.482647 4.574695 3.419130 4.771853 3.980598 2.528722 5.836783 3.986441 6.222582 1.112262 6.165723 5.365073 7.030599 6.920434 4.609288 6.739697 3.633223 6.766625 1.786260 1.786139 0.000000 7.383269 7.326518 6.091597 5.312351 6.313018 3.426958 3.907689 4.658220 5.847865 6.202204 2.150590 3.407149 4.934811 6.200138 1.088382 2.167612 5.581897 6.110262 6.800289 2.480691 4.299274 4.975350 6.198232 6.203804 7.238267 0.000000 6.893254 9.095416 8.046439 4.609554 8.089250 3.906018 3.423737 5.356398 6.147978 5.902315 3.398519 2.146276 6.218314 4.909314 2.166119 1.091831 7.025192 7.307087 7.230877 4.300957 2.466636 6.417056 4.698328 4.707405 6.021504 2.480549 0.000000 6.046092 3.197767 3.981276 5.503321 3.005934 4.033146 5.035131 3.523795 4.162826 5.173250 4.156995 5.938603 3.098713 6.795230 5.192550 5.997183 2.146469 1.102398 4.358469 3.814987 6.823024 4.058890 6.828951 7.581206 7.233274 5.654906 6.915398 0.000000 4.505272 3.711800 4.451502 4.496748 3.431531 3.681839 4.463679 2.756578 2.834156 3.812230 4.388409 5.646446 2.750315 5.763171 5.556100 6.095420 2.152687 1.102202 2.825538 4.315923 6.413557 3.834234 5.946416 6.628273 5.984787 6.283605 7.111586 1.774054 0.000000 6.120475 2.357467 3.853967 6.206385 2.642362 5.032038 6.041660 4.045289 4.303701 5.469589 5.414144 7.171635 3.373733 7.518576 6.621764 7.410216 2.160171 1.106067 4.041361 4.998845 8.023247 4.259825 7.709140 8.349108 7.734772 7.150484 8.402974 1.771422 1.774493 0.000000 0.6917468 0.2641504 0.2047510 -10.01001 -9.98045 -9.97560 -9.95481 -9.94832 -9.93985 -9.93925 -9.92714 -9.92683 -9.92547 -9.92462 -9.91844 -9.91454 -1.17929 -1.00963 -0.98504 -0.89179 -0.81579 -0.79593 -0.76729 -0.70238 -0.69740 -0.68397 -0.65959 -0.64039 -0.59869 -0.58150 -0.55833 -0.51533 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4.845721 4.439141 3.204663 5.177426 2.870693 6.306291 1.104484 5.197968 4.198748 7.211996 7.258781 5.310731 6.186724 2.323791 6.874686 0.000000 3.526690 9.695232 8.863942 2.135599 8.658570 4.179523 2.824060 4.835486 4.431989 3.212619 5.183768 2.867134 6.266463 1.104261 5.206411 4.201845 7.327319 7.613741 5.282752 6.201664 2.317223 6.665129 1.803005 0.000000 2.195023 9.291964 8.884182 2.083960 8.426121 4.550523 3.382430 4.747815 3.906402 2.451548 5.815743 3.956795 6.190548 1.100238 6.160110 5.359706 6.985035 6.923021 4.529266 6.723301 3.611751 6.849261 1.798019 1.799833 0.000000 7.490031 7.890815 6.264271 5.350840 6.710712 3.455963 3.944247 4.701025 5.897534 6.243595 2.171278 3.442896 4.999281 6.230649 1.094150 2.185769 6.141106 7.183746 6.852398 2.490192 4.336084 4.568805 6.213351 6.226680 7.240958 0.000000 6.976253 9.621145 8.190268 4.620651 8.433976 3.937217 3.444374 5.400903 6.172227 5.911464 3.429134 2.163721 6.281563 4.908857 2.183027 1.095306 7.517822 8.310888 7.255222 4.331252 2.475687 6.137986 4.686826 4.690614 6.007942 2.518927 0.000000 6.097708 2.463996 3.921398 6.414421 2.676719 5.289707 6.333235 4.117091 4.286726 5.534323 5.757916 7.553531 3.366920 7.743746 7.066951 7.866180 2.150714 1.102582 3.868546 5.303434 8.410404 4.164266 8.045298 8.540699 7.836153 7.617304 8.904336 0.000000 4.340942 3.785575 4.535516 4.736038 3.454361 4.071129 4.863693 2.867679 2.695417 3.798370 4.894882 6.159930 2.771472 6.005827 6.172473 6.711682 2.146447 1.101121 2.375473 4.774487 6.912840 3.832579 6.330117 6.845403 6.048932 6.924581 7.768638 1.800239 0.000000 5.138539 2.885917 4.140000 5.928565 2.935853 5.226660 6.127268 3.812311 3.546957 4.785822 6.004849 7.492734 3.246886 7.210445 7.379249 8.027503 2.167663 1.105288 2.758883 5.708504 8.270477 4.132101 7.717274 7.948629 7.130167 8.079192 9.114473 1.769106 1.791998 0.000000 0.6723732 0.2556084 0.1914615 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8778 NPrTT= 45564 LenC2= 7828 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.153992578270 -835.468710709331 0.685281868939 -834.172773073100 1.295937636231 -836.386413326046 -2.213640252945 -836.559108444744 -0.172695118698 -836.592804129974 -0.033695685231 -836.601995133829 -0.009191003855 -836.603591480900 -0.001596347071 -836.604724708156 -0.001133227256 -836.604797931284 -0.000073223128 -836.604838869784 -0.000040938500 -836.604862794734 -0.000023924950 -836.604875181677 -0.000012386943 -836.604765554896 0.000109626781 -836.604763741775 0.000001813121 -836.604766153354 -0.000002411580 -836.604766149324 0.000000004030 -836.604766178585 -0.000000029260 -836.604766192066 -0.000000013481 -836.604766194664 -0.000000002598 -836.604766194735 -0.000000000071 -836.604766194761 -0.000000000027 -836.604766194737 0.000000000025 -836.604766195 23 8.336967842289e+02 -4.452815882106e+03 1.531991303080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70800468e+00 -1.15068278e+00 4.88707943e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016598588 0.074567592 0.004103358 0.071723005 0.032083872 0.058031708 0.009818208 -0.051164596 -0.079443785 -0.003711918 -0.006572633 -0.000072646 -0.069869534 0.013573685 0.011604296 0.003386784 -0.001011094 -0.001886275 -0.009349977 0.006452333 0.001473142 0.005278079 -0.015145187 0.001460361 -0.006952829 0.020118206 0.001615053 0.007054490 -0.060193779 -0.002137543 0.012196702 0.007374186 -0.001568020 -0.005049878 0.017207473 0.000900486 -0.007780129 -0.004225341 -0.020633817 0.000404476 0.008204831 0.000052772 -0.006453841 -0.013969633 0.000633753 0.001124902 -0.016824080 -0.000338435 0.004155261 0.004404054 0.009704850 -0.000688740 0.010644042 0.017044691 0.001494941 -0.000282805 -0.000427279 0.002193376 0.000259733 -0.000174211 -0.002702218 0.000942546 0.000508461 0.005404254 -0.001333104 0.004666444 0.000143923 -0.002583914 0.000960370 -0.000055466 -0.002606043 -0.000987132 0.006475595 -0.007411470 -0.001023490 0.001739755 -0.003776197 -0.000318503 -0.002331574 -0.001257821 0.000353742 0.000312295 -0.002966106 0.001259217 -0.001112653 -0.002000006 -0.002037490 -0.000248699 -0.002508742 -0.003324076 0.079443785 0.020170708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.630077967621 -836.630179616175 -0.000101648553 -836.630140294723 0.000039321452 -836.630179591648 -0.000039296925 -836.630181697411 -0.000002105763 -836.630114111687 0.000067585725 -836.630113877665 0.000000234022 -836.630114216334 -0.000000338669 -836.630114229665 -0.000000013331 -836.630114279557 -0.000000049891 -836.630114289190 -0.000000009633 -836.630114289427 -0.000000000236 -836.630114289419 0.000000000008 -836.630114289461 -0.000000000042 -836.630114289 14 8.327257932698e+02 -4.412500089271e+03 1.512430047913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.805879 -18.803943 -18.744801 -14.212499 -14.073422 -10.015836 -9.990795 -9.983131 -9.965096 -9.954116 -9.948730 -9.942196 -9.937681 -9.934608 -9.933311 -9.931737 -9.927178 -9.920517 -1.112803 -0.962306 -0.957894 -0.894556 -0.813853 -0.794589 -0.765616 -0.705797 -0.698903 -0.687677 -0.662662 -0.642114 -0.602788 -0.587691 -0.561414 -0.518785 -0.502662 -0.499075 -0.485318 -0.473547 -0.459168 -0.452550 -0.438755 -0.437013 -0.428525 -0.415738 -0.407552 -0.392986 -0.390830 -0.384523 -0.374465 -0.367755 -0.364279 -0.357704 -0.350524 -0.337763 -0.327281 -0.312560 -0.286631 -0.274352 -0.263591 -0.261384 -0.241871 -0.237004 -0.219666 -0.211188 -0.149416 -0.104070 -0.059716 -0.055954 -0.019543 0.023415 0.047596 0.059103 0.080210 0.084635 0.091392 0.100295 0.101582 0.107834 0.116347 0.120604 0.129862 0.137386 0.149613 0.155094 0.158084 0.163088 0.166760 0.172860 0.179454 0.195194 0.196361 0.201173 0.207011 0.207488 0.227963 0.232682 0.241841 0.253655 0.259286 0.268285 0.270682 0.280063 0.284701 0.290106 0.295634 0.307577 0.311158 0.314879 0.330474 0.338921 0.340213 0.343479 0.347353 0.352431 0.372769 0.375082 0.380457 0.390920 0.394924 0.400633 0.410059 0.417442 0.427011 0.453636 0.457264 0.469883 0.473923 0.484966 0.494670 0.504571 0.509440 0.523006 0.530325 0.546990 0.555825 0.563506 0.571540 0.577439 0.604382 0.605802 0.621303 0.651781 0.669275 0.677228 0.684988 0.692042 0.718918 0.762303 0.770651 0.784667 0.791896 0.805065 0.814971 0.843587 0.867525 0.877460 0.902418 0.923997 0.939861 0.940904 0.953996 0.966148 0.985683 0.991899 1.007723 1.045986 1.056952 1.064235 1.092527 1.108380 1.141734 1.154994 1.170070 1.178428 1.181720 1.233541 1.258830 1.293206 1.309256 1.347352 1.357494 1.453897 1.497061 1.569980 1.706128 1.728651 22.254614 22.442425 22.458110 22.525134 22.545172 22.561959 22.597449 22.606629 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-0.52853 -0.36615 -0.09982 -0.02232 0.14924 -0.09946 -0.16191 -0.17152 -0.19094 -0.22936 -0.12364 -0.19194 0.02856 0.02567 -0.29006 0.31314 0.18926 0.34172 -0.68083 -0.24955 1.54168 -0.62070 0.33682 0.00847 0.35123 0.03409 -0.20684 -0.02088 -0.01449 0.51962 0.31726 -0.00501 -1.36349 -0.54533 -1.49179 0.69616 -0.31482 0.87882 -0.76560 0.04543 0.40858 0.16592 -0.17019 -0.45775 0.28076 0.01233 -0.03024 -0.49513 0.08161 0.26919 -0.08717 -0.01677 0.01290 0.00043 -0.01062 -0.00333 -0.09551 0.05822 0.00440 0.00042 -0.05556 -0.00615 0.00903 -0.01756 -0.01116 0.03408 0.03153 0.00174 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85917 0.97237 0.86659 1.29530 1.03910 1.03909 0.43428 0.24295 0.38811 1.13277 0.85882 0.99176 0.93634 1.05354 1.11783 1.11197 0.27683 0.36524 0.35758 1.13276 0.85883 0.99015 0.93349 1.36489 0.96888 0.95416 0.45215 0.28960 0.27099 1.15922 0.83098 0.82499 0.73483 0.97115 0.97284 1.12708 0.10416 0.07426 0.41356 1.15970 0.83049 0.89940 0.63541 0.99294 0.95488 0.95268 0.16077 0.20021 0.17036 1.17428 0.81380 0.74611 0.48380 0.89323 0.92109 0.81313 -0.19891 -0.10516 0.22470 1.17436 0.81383 0.76007 0.37255 0.94514 0.83215 0.80017 -0.09703 -0.00137 0.18964 1.17438 0.81381 0.75742 0.42111 0.90307 0.93108 0.76054 -0.15653 -0.15625 0.21183 1.17436 0.81390 0.75109 0.60246 0.91424 0.93976 0.76620 0.16633 0.06817 0.23620 1.17450 0.81401 0.78844 0.23636 0.89261 0.84360 0.76760 0.13079 0.06118 0.17310 1.17437 0.81397 0.75179 0.57385 0.95097 0.91038 0.75484 0.16682 0.03526 0.23874 1.17432 0.81406 0.74827 0.53963 0.93127 0.91247 0.79157 0.15181 0.01935 0.26280 1.17436 0.81390 0.75165 0.61646 0.91053 0.84870 0.85444 0.03707 0.20107 0.15866 1.17421 0.81435 0.73233 0.72237 0.76548 0.98268 0.95198 0.08353 0.23742 0.19752 1.17438 0.81413 0.75175 0.54024 0.90857 0.94034 0.76674 -0.01806 0.15048 0.24299 1.17443 0.81408 0.75623 0.55424 0.93195 0.92552 0.74126 0.04708 0.06057 0.23034 1.17452 0.81394 0.77148 0.36786 0.80469 0.84381 0.86875 -0.04874 0.06878 0.00172 1.17415 0.81432 0.72386 0.72165 0.96096 0.90478 0.88452 0.21863 0.19079 0.17304 0.51079 0.21752 0.51596 0.23915 0.51655 0.22502 0.50275 0.22051 0.50968 0.25055 0.50984 0.25061 0.50047 0.20699 0.51479 0.24643 0.51502 0.24983 0.50296 0.22947 0.50669 0.24332 0.50391 0.23629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.269486 -0.202688 -0.215900 -0.213069 0.043161 0.233942 0.210488 0.339547 -0.432703 0.117821 -0.370996 -0.345532 -0.366851 -0.661872 -0.271561 -0.235702 0.333189 -0.766688 0.271691 0.244881 0.258426 0.276739 0.239770 0.239557 0.292542 0.238782 0.235155 0.267567 0.249990 0.259800 0.00000 -2.02859467e+00 -1.05899879e+00 2.84162887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1562 -2.6917 0.7223 5.8611 -114.8102 -109.4716 -106.4419 13.2461 5.4382 -1.1794 -4.5690 0.7696 3.7993 13.2461 5.4382 -1.1794 -228.9806 -51.8205 -20.7615 18.5660 18.7060 5.3896 10.6603 18.4085 -21.7915 -2.3198 -5364.7177 -1875.6893 -316.2922 22.7074 -33.4304 102.2875 -187.3750 -51.8456 -190.5395 -1085.5222 -868.4418 -386.7925 -87.9028 18.9826 -27.3035 0 -836.6301143 3.894E-9 8.653E-5 -3.3969116,0.5722068,2.8247048,9.8481264,4.0431321,-0.8768626 C01 [X(C13H12N2O3)] -2.0285947 -1.0589988 0.2841629 @ -0.000028553 0.000085422 0.000126192 0.000025055 -0.000017157 -0.000059633 -0.000160735 0.000054611 0.000042516 0.000152390 0.000148572 0.000107240 -0.000100567 0.000070598 0.000205762 0.000031972 0.000022450 0.000044778 -0.000083144 -0.000112974 -0.000004210 -0.000025029 0.000022645 0.000017852 0.000111989 -0.000016936 0.000067150 -0.000077236 -0.000164502 -0.000353613 -0.000017528 -0.000049332 -0.000020417 0.000013223 0.000008293 -0.000001307 0.000098079 0.000002441 -0.000006902 -0.000087823 -0.000048762 0.000026337 0.000036091 0.000013366 0.000017204 -0.000000662 0.000022538 -0.000010244 0.000309248 -0.000117125 -0.000201131 -0.000081992 -0.000197746 0.000183683 -0.000026525 0.000012603 0.000005129 -0.000003388 0.000004804 0.000014294 0.000003196 -0.000021226 -0.000003788 -0.000041298 0.000001056 -0.000054205 0.000024575 0.000004779 -0.000011894 0.000020138 0.000021596 -0.000013546 -0.000008901 0.000012053 -0.000030002 -0.000001092 0.000001017 0.000004276 -0.000000656 -0.000001349 0.000009538 -0.000039818 0.000021042 -0.000051782 0.000019219 0.000128350 -0.000000396 -0.000060226 0.000088873 -0.000048880 232.15069999999992 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000268305 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29410.inp" -scrdir="/scratch/" chk=000268305-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 000268305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000403 0.000097 0.018990 0.006026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.593050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.7141120796 204 480 204 64 64 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.540112 0.000000 7.469341 2.278886 0.000000 2.356522 7.661899 7.018610 0.000000 6.828674 1.291897 1.292630 6.677417 0.000000 4.177707 6.060576 5.003023 2.466787 4.915639 0.000000 3.645900 7.355082 6.405496 1.406799 6.256385 1.439596 0.000000 3.670590 4.912602 4.192563 2.850620 3.851323 1.464067 2.498512 0.000000 2.404917 5.405776 5.109338 2.447034 4.542301 2.455997 2.828663 1.385948 0.000000 1.272875 6.848796 6.526991 1.429980 5.998526 2.904976 2.490927 2.509071 1.460667 0.000000 5.600138 6.205517 4.812854 3.753704 5.006066 1.424045 2.464481 2.532003 3.773308 4.327843 0.000000 4.815901 8.519540 7.381896 2.459559 7.377583 2.471662 1.424911 3.801483 4.253541 3.787716 2.821972 0.000000 4.898259 3.583422 2.731731 4.322607 2.428126 2.538869 3.844148 1.474167 2.493692 3.858777 2.959857 5.009044 0.000000 2.763745 9.105001 8.489978 1.477591 8.145283 3.825105 2.504255 4.327751 3.792700 2.475179 4.968359 2.881792 5.799276 0.000000 6.411249 7.540644 6.048733 4.256774 6.344992 2.466195 2.850123 3.817431 4.921862 5.173751 1.403021 2.452518 4.361714 5.165147 0.000000 6.073809 8.596410 7.228765 3.742235 7.411910 2.841924 2.456402 4.305675 5.105925 4.946958 2.435634 1.404537 5.211127 4.286172 1.418532 0.000000 5.395053 2.382751 2.418956 5.286461 1.503844 3.764907 4.996984 2.542396 3.116378 4.559329 4.178850 6.216934 1.366252 6.738632 5.571958 6.450853 0.000000 5.130865 2.715339 3.720739 5.512568 2.527479 4.523893 5.519297 3.221571 3.263558 4.559115 5.175189 6.815847 2.600713 6.856876 6.528474 7.240267 1.502134 0.000000 2.611283 4.966632 5.027509 3.409163 4.290880 3.465544 3.917883 2.169901 1.092274 2.156944 4.692130 5.342605 2.747643 4.626838 5.920836 6.183110 2.930259 2.789637 0.000000 6.235450 5.441385 3.920352 4.639977 4.242691 2.179545 3.456331 2.759892 4.133099 4.976760 1.094692 3.916461 2.599640 5.946187 2.160658 3.426001 3.682392 4.840913 4.882742 0.000000 4.950058 9.497500 8.425890 2.704279 8.378592 3.466176 2.188928 4.684169 4.900089 4.132538 3.914044 1.092225 5.982565 2.518248 3.435864 2.159940 7.159529 7.649181 5.961291 5.008444 0.000000 5.737266 3.800033 2.256190 4.897807 2.514826 2.808890 4.192481 2.206704 3.374229 4.638974 2.779257 5.165132 1.098231 6.351125 4.100793 5.125526 2.090233 3.529208 3.696283 2.173578 6.194547 0.000000 3.504937 9.571309 9.006820 2.136715 8.635070 4.185119 2.830138 4.845721 4.439141 3.204663 5.177426 2.870693 6.306291 1.104483 5.197969 4.198748 7.211997 7.258781 5.310731 6.186724 2.323791 6.874686 0.000000 3.526690 9.695232 8.863943 2.135599 8.658571 4.179523 2.824061 4.835486 4.431989 3.212619 5.183769 2.867134 6.266463 1.104261 5.206411 4.201845 7.327319 7.613741 5.282752 6.201664 2.317223 6.665129 1.803006 0.000000 2.195023 9.291965 8.884182 2.083960 8.426121 4.550523 3.382431 4.747815 3.906403 2.451548 5.815743 3.956795 6.190548 1.100238 6.160110 5.359706 6.985036 6.923021 4.529266 6.723301 3.611751 6.849261 1.798019 1.799833 0.000000 7.490031 7.890815 6.264271 5.350840 6.710713 3.455963 3.944247 4.701025 5.897534 6.243595 2.171278 3.442896 4.999281 6.230649 1.094150 2.185769 6.141106 7.183746 6.852398 2.490191 4.336085 4.568805 6.213352 6.226680 7.240958 0.000000 6.976253 9.621145 8.190268 4.620651 8.433977 3.937217 3.444374 5.400904 6.172228 5.911464 3.429135 2.163720 6.281564 4.908858 2.183027 1.095307 7.517822 8.310888 7.255222 4.331252 2.475687 6.137987 4.686827 4.690615 6.007942 2.518928 0.000000 6.097708 2.463997 3.921398 6.414421 2.676719 5.289707 6.333235 4.117090 4.286725 5.534323 5.757916 7.553531 3.366920 7.743746 7.066951 7.866180 2.150714 1.102581 3.868546 5.303435 8.410405 4.164266 8.045297 8.540699 7.836152 7.617304 8.904336 0.000000 4.340942 3.785575 4.535517 4.736038 3.454362 4.071129 4.863693 2.867679 2.695417 3.798369 4.894882 6.159930 2.771472 6.005827 6.172473 6.711682 2.146448 1.101121 2.375473 4.774488 6.912840 3.832579 6.330117 6.845403 6.048932 6.924581 7.768638 1.800239 0.000000 5.138539 2.885918 4.140001 5.928565 2.935854 5.226660 6.127267 3.812310 3.546957 4.785823 6.004848 7.492734 3.246885 7.210445 7.379249 8.027503 2.167664 1.105289 2.758883 5.708504 8.270477 4.132101 7.717274 7.948630 7.130167 8.079192 9.114474 1.769106 1.791998 0.000000 C13H12N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,15,16,11,12,13,9,17,8,6,7,10,4,5,1,2,3/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s4;s11;s12s15;s5s13;s17;s9;s11;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6723733 0.2556084 0.1914615 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= 8778 NPrTT= 45564 LenC2= 7828 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.160732881760 -836.179768754706 -0.019035872945 -834.098881322916 2.080887431789 -836.328237679783 -2.229356356867 -836.288875408614 0.039362271169 -836.527298897714 -0.238423489100 -836.510473677641 0.016825220073 -836.591652052314 -0.081178374673 -836.628034664915 -0.036382612601 -836.629237706610 -0.001203041695 -836.629788852492 -0.000551145882 -836.629959228811 -0.000170376319 -836.629979297991 -0.000020069180 -836.630042501662 -0.000063203671 -836.630055905964 -0.000013404302 -836.630062595800 -0.000006689836 -836.630129267397 -0.000066671597 -836.630128331154 0.000000936242 -836.630129408186 -0.000001077032 -836.630129403825 0.000000004361 -836.630129518642 -0.000000114816 -836.630129529763 -0.000000011121 -836.630129530617 -0.000000000854 -836.630129530634 -0.000000000017 -836.630129530653 -0.000000000018 -836.630129531 25 8.327256511276e+02 -4.412499466501e+03 1.512429573763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 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= 9.63D-15 1.08D-09 XBig12= 8.89D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 3.75D+02 3.72D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 1.31D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 7.10D-04 3.47D-03. 72 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.93D-07 3.84D-05. 17 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 2.26D-11 5.03D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 2.53D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.420 8.552 214.449 -3.293 -1.322 83.825 501.336 21.799 557.364 -23.556 -15.155 152.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1976.900S Thu Mar 1 15:28:08 2018 -18.80588 -18.80394 -18.74481 -14.21250 -14.07342 -10.01585 -9.99080 -9.98313 -9.96511 -9.95412 -9.94874 -9.94220 -9.93769 -9.93461 -9.93332 -9.93174 -9.92718 -9.92052 -1.11281 -0.96231 -0.95790 -0.89456 -0.81386 -0.79459 -0.76562 -0.70580 -0.69891 -0.68768 -0.66267 -0.64212 -0.60279 -0.58769 -0.56141 -0.51879 -0.50267 -0.49908 -0.48532 -0.47355 -0.45917 -0.45255 -0.43876 -0.43702 -0.42853 -0.41574 -0.40756 -0.39299 -0.39083 -0.38453 -0.37447 -0.36776 -0.36428 -0.35771 -0.35053 -0.33777 -0.32728 -0.31257 -0.28663 -0.27436 -0.26360 -0.26139 -0.24187 -0.23701 -0.21967 -0.21119 -0.14942 -0.10407 -0.05973 -0.05596 -0.01955 0.02341 0.04759 0.05910 0.08020 0.08462 0.09138 0.10029 0.10158 0.10782 0.11635 0.12060 0.12986 0.13737 0.14960 0.15508 0.15806 0.16307 0.16676 0.17285 0.17942 0.19516 0.19634 0.20115 0.20699 0.20747 0.22794 0.23266 0.24181 0.25359 0.25925 0.26822 0.27064 0.28000 0.28470 0.29009 0.29555 0.30756 0.31114 0.31487 0.33048 0.33889 0.34022 0.34350 0.34735 0.35244 0.37275 0.37511 0.38045 0.39091 0.39493 0.40063 0.41007 0.41744 0.42698 0.45360 0.45726 0.46989 0.47392 0.48495 0.49469 0.50455 0.50944 0.52301 0.53032 0.54698 0.55583 0.56350 0.57156 0.57745 0.60438 0.60579 0.62133 0.65179 0.66933 0.67723 0.68499 0.69204 0.71890 0.76234 0.77064 0.78465 0.79190 0.80508 0.81495 0.84357 0.86753 0.87745 0.90240 0.92397 0.93983 0.94086 0.95399 0.96604 0.98566 0.99191 1.00775 1.04598 1.05692 1.06421 1.09251 1.10834 1.14172 1.15499 1.17005 1.17834 1.18170 1.23354 1.25883 1.29317 1.30926 1.34736 1.35749 1.45389 1.49707 1.56997 1.70614 1.72865 22.25461 22.44242 22.45810 22.52513 22.54517 22.56196 22.59745 22.60662 22.65519 22.66778 22.68609 22.72888 22.76452 31.30602 31.50048 41.44593 41.54370 41.56496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.269416 -0.202684 -0.215904 -0.212959 0.043159 0.234063 0.210642 0.339465 -0.432619 0.117467 -0.370990 -0.345726 -0.366924 -0.661847 -0.271575 -0.235685 0.333198 -0.766704 0.271689 0.244941 0.258440 0.276764 0.239760 0.239552 0.292552 0.238794 0.235149 0.267578 0.250001 0.259817 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 O O O N N C C C C C C C C C C C C C -0.269416 -0.202684 -0.215904 -0.212959 0.043159 0.234063 0.210642 0.339465 -0.160930 0.117467 -0.126049 -0.087285 -0.090160 0.110017 -0.032781 -0.000535 0.333198 0.010692 0.00000 2.05203267e+00 8.93259715e-01 5.54931461e-01 2.60419752e+02 8.55235750e+00 2.14448886e+02 -3.29284022e+00 -1.32210210e+00 8.38251940e+01 -9.3551 0.0003 0.0009 0.0009 2.2337 5.7221 37.6852 51.9554 62.9176 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 37.6531 51.9386 62.9080 77.4156 98.4761 121.0662 174.1040 189.6658 206.6794 228.5926 251.9383 276.4464 318.6246 330.1778 356.6512 384.6529 410.9960 440.6721 450.9557 474.0867 505.4251 529.9418 555.9436 585.8997 613.3858 650.5110 679.6359 687.0099 698.2568 719.6563 762.3395 769.1209 798.2170 825.3325 866.9676 893.2651 904.8604 938.5458 951.3865 962.9107 988.5485 1045.1344 1048.3822 1052.9873 1092.9439 1102.3391 1119.9225 1149.1571 1164.8381 1183.7845 1187.4450 1227.1050 1264.3758 1296.0730 1319.2349 1335.0246 1371.2207 1380.3233 1403.4994 1416.0078 1423.1979 1445.6887 1450.0758 1466.2781 1472.3792 1498.2724 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