Gaussian 09 GINC-KIMIK2025 CBGUSER 000271057 EM64L-G09RevD.01 16-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 270.18539999999985 0 1 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31427.inp" -scrdir="/scratch/" chk=000271057.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 000271057 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 16 14 14 14 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 14 15 16 17 17 17 18 18 11 3 14 18 19 21 20 21 19 31 32 20 33 34 21 35 36 11 12 13 11 17 22 23 15 24 16 25 15 16 26 27 28 29 30 19 20 1.2131 1.2629 1.4437 1.3911 1.381 1.3816 1.3744 1.3871 1.3666 1.0102 1.0147 1.3709 1.0089 1.0091 1.3761 1.0076 1.0077 1.4971 1.4015 1.4067 1.5165 1.5234 1.1102 1.1095 1.3948 1.0903 1.3925 1.0952 1.4068 1.4076 1.0887 1.0894 1.0998 1.0945 1.0978 1.4474 1.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 3 2 19 20 19 19 31 20 20 33 21 21 35 11 11 12 11 11 11 17 17 22 1 1 9 9 9 15 9 9 16 2 2 15 12 12 14 13 13 14 10 10 10 28 28 29 3 3 19 4 4 6 5 5 7 4 4 5 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 18 21 21 31 32 32 33 34 34 35 36 36 12 13 13 17 22 23 22 23 23 9 10 10 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 28 29 30 29 30 30 19 20 20 6 18 18 7 18 18 5 8 8 117.0441 120.2138 117.0881 116.7692 120.1141 121.7935 118.0917 120.454 121.0415 118.4786 120.1831 120.158 118.8575 122.8352 117.6458 119.5146 111.8835 109.0178 109.8261 109.9068 110.0317 105.9992 120.6512 122.4096 116.9363 120.4537 120.5387 119.0053 120.7444 118.9531 120.3019 122.4939 116.7471 120.5017 119.5491 120.4797 119.971 119.2276 120.6648 120.1071 111.1282 111.5749 111.406 108.1588 106.2862 108.0653 129.0565 115.1732 115.7699 114.7441 122.0911 123.1648 115.4279 122.5073 122.0648 125.7506 117.2679 116.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 14 3 3 2 2 21 21 19 19 21 21 20 20 31 31 32 32 33 33 34 34 35 35 36 36 12 12 13 13 11 11 13 13 11 11 12 12 17 17 22 22 23 23 11 11 11 22 22 22 23 23 23 9 9 24 24 9 9 25 25 2 2 16 16 2 2 15 15 3 3 20 20 3 3 19 19 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 14 14 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 15 16 19 20 6 18 5 8 7 18 4 8 4 18 4 18 5 18 5 18 4 5 4 5 1 10 1 10 15 24 15 24 16 25 16 25 1 9 1 9 1 9 28 29 30 28 29 30 28 29 30 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 4 6 4 6 5 7 5 7 -178.3507 53.6336 -132.1732 2.8779 -177.3879 179.9721 -0.0334 1.4422 -177.8671 -179.718 0.2895 -1.5677 177.7435 -0.4654 179.5401 179.8574 -0.1371 -0.6548 179.3378 -178.7762 1.2163 -175.1402 5.4888 -5.5073 175.1217 -160.5735 20.0236 18.6632 -160.7397 179.6724 0.2214 0.4494 -179.0016 179.7798 -0.5294 -0.9572 178.7335 -9.4345 169.957 112.3387 -68.2697 -131.9286 47.4629 53.808 174.611 -64.513 -67.4529 53.3501 174.2261 176.1847 -63.0122 57.8638 0.4141 -179.7457 179.8735 -0.2864 0.584 -179.6832 -179.1026 0.6302 173.1894 -6.6515 -0.7915 179.3676 -174.0223 6.2434 0.2937 -179.4406 178.6794 -1.3265 -1.0534 178.9407 -178.8501 1.1578 0.9206 -179.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9667 LenP2D= 30666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.38D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00429 0.00623 0.00865 0.01462 0.01572 0.01650 0.01741 0.01817 0.01861 0.01874 0.01906 0.01920 0.01947 0.02009 0.02016 0.02043 0.02046 0.02057 0.02077 0.02087 0.02103 0.02112 0.02125 0.02132 0.03201 0.03319 0.04155 0.05353 0.05572 0.05648 0.05786 0.09509 0.10443 0.12284 0.13127 0.15445 0.15921 0.15987 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16059 0.16086 0.16200 0.21266 0.21988 0.22363 0.22958 0.23805 0.24387 0.24579 0.24991 0.25000 0.25000 0.25003 0.25015 0.25488 0.25591 0.26668 0.30127 0.30858 0.32234 0.32469 0.32633 0.33456 0.33720 0.33887 0.34229 0.34294 0.34795 0.34868 0.35052 0.35552 0.37430 0.40621 0.41537 0.42672 0.43903 0.44309 0.44685 0.45689 0.45903 0.46029 0.46214 0.46371 0.46409 0.46467 0.46546 0.46858 0.48020 0.48479 0.49670 0.50530 0.51461 0.51867 0.69554 0.81500 0.91492 RFO step: Lambda=-1.02191346D-07. 1 2 0.00087568 0.00000062 0.00000037 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39696 2.52298 2.68776 2.60200 2.58325 2.58975 2.56964 2.60322 2.57122 1.92717 1.97410 2.58100 1.92204 1.92635 2.59152 1.92110 1.92121 2.83488 2.69323 2.68977 2.90009 2.90623 2.09672 2.09682 2.65227 2.06970 2.65014 2.06914 2.69438 2.69252 2.06596 2.06967 2.08491 2.08785 2.08491 2.75590 2.74934 2.00604 2.05447 2.02628 2.02325 2.07378 2.01178 2.19762 2.08288 2.06209 2.13821 2.07848 2.07899 2.12571 2.14469 2.07058 2.06791 1.97525 1.89274 1.89217 1.92785 1.92739 1.84324 2.10424 2.10685 2.07209 2.11341 2.09444 2.07534 2.10797 2.05829 2.11692 2.18409 2.02180 2.07729 2.09614 2.11260 2.07445 2.10364 2.11229 2.06725 1.93524 1.93033 1.93551 1.89730 1.86667 1.89704 2.23072 2.03773 2.01473 2.07715 2.13202 2.07402 2.06431 2.13987 2.07901 2.23023 2.03149 2.02147 3.13818 -0.01352 3.12935 -0.00215 3.13967 -3.14143 -0.00015 -0.00117 3.14127 3.14147 0.00037 0.00106 -3.14137 0.00052 -3.14078 3.14143 0.00014 0.00088 -3.14119 -3.14105 0.00007 3.14134 0.00049 -0.00005 -3.14090 3.13929 -0.00267 -0.00298 3.13825 3.14123 0.00011 0.00031 -3.14081 -3.14064 0.00058 0.00031 3.14153 0.00308 -3.13815 2.14854 -0.99269 -2.14138 1.00057 1.03254 3.13866 -1.03856 -1.09335 1.01276 3.11873 -3.12582 -1.01970 1.08627 -0.00022 -3.14105 3.14091 0.00008 -0.00103 3.14125 3.14096 0.00005 -3.14076 0.00008 -0.00049 3.14036 3.14150 -0.00076 0.00111 -3.14115 -3.14003 0.00126 0.00134 -3.14056 3.13994 -0.00116 -0.00146 3.14063 0.00003 -0.00007 -0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00007 -0.00002 -0.00001 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-0.00028 2.39705 2.52295 2.68779 2.60194 2.58325 2.58977 2.56962 2.60319 2.57128 1.92714 1.97417 2.58100 1.92201 1.92635 2.59152 1.92109 1.92119 2.83473 2.69328 2.68971 2.90001 2.90623 2.09670 2.09686 2.65217 2.06970 2.65018 2.06914 2.69443 2.69246 2.06593 2.06965 2.08491 2.08784 2.08487 2.75589 2.74934 2.00611 2.05431 2.02629 2.02326 2.07368 2.01185 2.19766 2.08286 2.06197 2.13835 2.07847 2.07891 2.12580 2.14458 2.07070 2.06791 1.97525 1.89288 1.89212 1.92779 1.92741 1.84318 2.10426 2.10676 2.07216 2.11344 2.09436 2.07539 2.10796 2.05823 2.11699 2.18424 2.02164 2.07730 2.09611 2.11275 2.07432 2.10365 2.11222 2.06732 1.93523 1.93033 1.93553 1.89726 1.86665 1.89710 2.23079 2.03766 2.01474 2.07707 2.13200 2.07411 2.06430 2.13986 2.07902 2.23021 2.03148 2.02149 3.13981 -0.01423 3.12911 -0.00246 3.13955 3.14155 -0.00047 -0.00059 3.14040 -3.14125 0.00042 0.00062 -3.14038 0.00064 -3.14053 3.14132 0.00015 0.00036 -3.14131 -3.14112 0.00040 -3.14111 -0.00004 0.00045 3.14152 3.13965 -0.00234 -0.00286 3.13833 3.14096 -0.00011 0.00028 -3.14078 -3.14037 0.00075 0.00034 3.14147 0.00360 -3.13759 2.14910 -0.99209 -2.14085 1.00115 1.03376 3.13981 -1.03732 -1.09228 1.01377 3.11982 -3.12466 -1.01860 1.08745 -0.00017 -3.14098 3.14090 0.00010 -0.00108 3.14126 3.14099 0.00015 -3.14035 0.00047 -0.00055 3.14027 3.14113 -0.00119 0.00117 -3.14115 -3.13983 0.00133 0.00135 -3.14068 3.13990 -0.00161 -0.00132 3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.003747 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 14 15 16 17 17 17 18 18 11 3 14 18 19 21 20 21 19 31 32 20 33 34 21 35 36 11 12 13 11 17 22 23 15 24 16 25 15 16 26 27 28 29 30 19 20 1.2684 1.3351 1.4223 1.3769 1.367 1.3704 1.3598 1.3776 1.3606 1.0198 1.0446 1.3658 1.0171 1.0194 1.3714 1.0166 1.0167 1.5002 1.4252 1.4234 1.5347 1.5379 1.1095 1.1096 1.4035 1.0952 1.4024 1.0949 1.4258 1.4248 1.0933 1.0952 1.1033 1.1048 1.1033 1.4584 1.4549 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 2 19 20 19 19 31 20 20 33 21 21 35 11 11 12 11 11 11 17 17 22 1 1 9 9 9 15 9 9 16 2 2 15 12 12 14 13 13 14 10 10 10 28 28 29 3 3 19 4 4 6 5 5 7 4 4 5 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 18 21 21 31 32 32 33 34 34 35 36 36 12 13 13 17 22 23 22 23 23 9 10 10 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 28 29 30 29 30 30 19 20 20 6 18 18 7 18 18 5 8 8 114.9379 117.7122 116.0974 115.9236 118.8187 115.2667 125.9145 119.3404 118.1492 122.5104 119.0883 119.1175 121.7941 122.8819 118.6354 118.4827 113.1734 108.4459 108.4136 110.4575 110.431 105.61 120.5643 120.7135 118.7222 121.0896 120.0024 118.908 120.7781 117.9312 121.2907 125.1393 115.8408 119.0199 120.0999 121.0431 118.857 120.5299 121.0255 118.4447 110.8813 110.5999 110.8968 108.707 106.9521 108.6923 127.8111 116.7536 115.4353 119.0117 122.1557 118.8326 118.2765 122.6053 119.1182 127.7826 116.3957 115.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 14 3 3 2 2 21 21 19 19 21 21 20 20 31 31 32 32 33 33 34 34 35 35 36 36 12 12 13 13 11 11 13 13 11 11 12 12 17 17 22 22 23 23 11 11 11 22 22 22 23 23 23 9 9 24 24 9 9 25 25 2 2 16 16 2 2 15 15 3 3 20 20 3 3 19 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 3 14 14 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 18 15 16 19 20 6 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.18539999999985 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.400149 0.000000 7.200573 1.262881 0.000000 10.693288 4.312044 3.796311 0.000000 10.828343 4.765754 3.685592 2.464158 0.000000 8.923366 2.853379 3.072293 2.314019 4.186673 0.000000 9.227994 4.033229 2.772572 4.184644 2.320855 4.930398 0.000000 12.693785 6.355402 5.537353 2.354627 2.355702 4.668308 4.676221 0.000000 2.358956 4.237069 5.006603 8.545165 8.656186 6.873188 7.128915 10.514731 0.000000 2.396577 6.601015 7.274333 10.830996 10.813993 9.185929 9.128032 12.731872 2.568656 0.000000 1.213125 5.731363 6.489761 10.040262 10.119114 8.327295 8.499448 12.007553 1.497073 1.516521 0.000000 3.614201 3.758646 4.313570 7.919972 7.836184 6.463595 6.237314 9.760838 1.401538 2.981619 2.545767 0.000000 2.800190 3.707792 4.639385 7.944954 8.288225 6.147900 6.981407 10.011620 1.406726 3.822168 2.484847 2.426060 0.000000 4.996592 1.443659 2.310178 5.750613 5.994755 4.206895 4.824726 7.741426 2.799036 5.194729 4.295023 2.420754 2.415506 0.000000 4.771510 2.499055 2.963649 6.545456 6.477675 5.206211 5.014696 8.369324 2.427248 4.365583 3.818486 1.394833 2.801617 1.406791 0.000000 4.185701 2.427919 3.431269 6.579500 7.027863 4.807424 5.929056 8.667062 2.433236 4.981201 3.778810 2.809202 1.392483 1.407650 2.443515 0.000000 2.769180 8.037836 8.756358 12.293997 12.320248 10.573643 10.617337 14.230145 3.889268 1.523366 2.518454 4.491042 4.959626 6.621161 5.873043 6.239851 0.000000 8.552788 2.301776 1.391102 2.475111 2.477697 2.475223 2.469403 4.154662 6.367616 8.631888 7.858074 5.666886 5.920786 3.612389 4.291819 4.630338 10.117473 0.000000 9.318303 2.939326 2.562725 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3.922313 2.175489 1.093261 3.442277 6.595957 3.803042 5.054053 4.317612 6.436138 4.756764 4.761669 2.496838 5.017040 0.000000 4.899098 2.585938 3.912525 6.189300 7.257935 3.959468 6.644765 8.451379 3.454874 6.044131 4.693087 3.916105 2.179340 2.171675 3.441383 1.095222 7.257576 4.802609 4.888279 6.188926 7.177552 6.221324 6.226155 5.011241 2.535585 4.335085 0.000000 2.760704 8.466553 9.121952 12.697022 12.665648 10.908203 10.857881 14.592272 4.249391 2.189056 2.826407 4.992906 5.221404 7.054037 6.367069 6.545624 1.103286 10.487019 11.343249 11.315271 13.224206 2.556562 3.108469 4.728366 5.111090 7.080898 7.368915 0.000000 3.901039 8.868304 9.317893 13.034630 12.701626 11.444853 10.705222 14.769957 4.785238 2.186666 3.518796 5.125925 6.016535 7.468123 6.514735 7.236333 1.104844 10.691683 11.707272 11.343182 13.409751 2.523546 2.525680 4.529855 6.141959 7.025621 8.183242 1.794389 0.000000 2.763437 8.472484 9.123999 12.705344 12.666599 10.919857 10.852624 14.597949 4.253490 2.189253 2.829306 4.995640 5.227533 7.059387 6.370738 6.552209 1.103287 10.490463 11.351203 11.314975 13.229267 3.108753 2.553789 4.729173 5.117918 7.083916 7.376366 1.773221 1.794225 0.000000 9.344165 3.601049 3.979827 2.533259 4.756927 1.019812 5.741258 4.773812 7.520395 10.091903 8.949014 7.321254 6.531211 4.871344 6.125278 5.150370 11.472951 3.353243 2.056472 4.517688 3.890801 10.060378 10.074063 8.265547 7.021454 6.292902 4.486129 11.658805 12.278476 11.673064 0.000000 7.644337 1.812378 2.531268 3.267839 4.720297 1.044650 4.900071 5.568156 5.714244 8.267266 7.165781 5.483349 4.813096 3.032769 4.310737 3.412202 9.667606 2.531793 2.038625 3.969817 4.361014 8.233990 8.245022 6.438065 5.430194 4.576539 2.940589 9.884976 10.453129 9.896415 1.838784 0.000000 10.433216 5.091632 3.756563 4.757996 2.527546 5.741027 1.017098 4.762610 8.029565 9.555031 9.353382 6.785861 8.199718 5.828883 5.570157 7.230304 11.068418 3.357288 4.525560 2.064288 3.893073 9.128563 9.120622 6.912065 9.256684 4.608087 7.659500 11.589808 11.332950 11.582436 6.577479 5.867381 0.000000 8.647991 3.612482 2.337150 4.752260 3.255639 4.951170 1.019382 5.562130 6.244050 7.834889 7.575644 5.011708 6.447697 4.131543 3.785057 5.552074 9.360696 2.581660 4.019696 2.053834 4.372264 7.448962 7.440936 5.204383 7.517146 2.833232 6.090729 9.866636 9.687960 9.859777 5.917530 4.779577 1.785525 0.000000 13.380443 6.968088 6.025116 3.256088 2.490580 5.583909 4.734033 1.016602 11.067007 13.166644 12.549782 10.165024 10.680512 8.287409 8.768020 9.362655 14.701800 4.692939 4.382557 3.841772 2.066323 12.855557 12.859582 10.653890 11.540280 8.157083 9.243093 15.098970 15.182091 15.102614 5.750922 6.417228 4.608155 5.706372 0.000000 13.172416 6.721936 6.072862 2.498492 3.257443 4.757316 5.577401 1.016661 10.980822 13.285475 12.480971 10.275478 10.375769 8.128929 8.877713 8.993900 14.796599 4.700270 3.856652 4.379162 2.066671 13.053025 13.061246 10.921704 11.117031 8.465512 8.671675 15.124679 15.390615 15.132732 4.631131 5.735463 5.742761 6.423269 1.776558 0.000000 1.0866779 0.0996483 0.0913837 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= 224 224 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9680 LenP2D= 30703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -961.277890514703 -960.746333108120 0.531557406583 -959.500034780911 1.246298327210 -961.466932874534 -1.966898093624 -961.583312958588 -0.116380084054 -961.630528877643 -0.047215919055 -961.641816816759 -0.011287939116 -961.644972612366 -0.003155795607 -961.645138245146 -0.000165632780 -961.645169607898 -0.000031362752 -961.645179068679 -0.000009460781 -961.645183947412 -0.000004878732 -961.645188021030 -0.000004073618 -961.645211226975 -0.000023205945 -961.645211093316 0.000000133659 -961.645211456995 -0.000000363680 -961.645211517227 -0.000000060232 -961.645211566779 -0.000000049552 -961.645211568938 -0.000000002158 -961.645211569092 -0.000000000155 -961.645211569137 -0.000000000045 -961.645211569121 0.000000000016 -961.645211569 22 9.576616403892e+02 -5.243780121045e+03 1.823926270770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46383820e+00 4.84281452e-01 7.68025348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 7 7 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 1 1 1 -0.040245350 -0.039208333 -0.052903669 -0.035013759 0.022726834 -0.044377129 0.030961981 -0.024413019 0.042867233 0.001797548 -0.003513245 0.005630237 0.003158821 0.004899267 -0.005040359 -0.008113564 -0.000817042 0.000696071 -0.003924166 0.003277380 -0.005181360 -0.007781137 -0.002376093 -0.001994185 -0.010080461 -0.001980730 -0.002553672 -0.004210962 0.006384157 0.007751751 0.040291453 0.034721650 0.046061089 -0.001284125 0.003757018 0.009146305 -0.001849584 -0.005798676 -0.010907806 0.020128351 0.002754882 -0.003075014 0.005613844 -0.000392719 0.006383071 -0.000120270 0.001229584 -0.005215329 -0.006991728 -0.002979863 -0.001020434 -0.001027383 -0.001623080 0.004111687 0.014997118 0.002379807 -0.002823520 0.015215439 -0.000652191 0.002292141 -0.017434978 -0.001258075 0.001019760 0.000975341 0.000033638 -0.000353469 0.001669737 -0.002015058 0.000179792 -0.001716849 0.001134972 0.002505027 -0.001287382 -0.000118270 0.001117928 0.003767820 0.001167354 0.002404424 0.003227758 0.000538770 -0.002379313 -0.000351671 -0.002570117 0.000015381 -0.002426813 0.003278948 0.005373024 -0.000273379 0.002432684 -0.003616540 0.010904835 0.002109647 -0.001464295 -0.009699887 -0.006181808 0.006553860 0.009453241 -0.001089207 0.002578836 -0.009522245 0.003137196 -0.004691963 0.000623504 -0.005309097 0.007937786 0.000568902 0.006332838 -0.007027345 0.052903669 0.013947886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.666773886078 -961.666793500129 -0.000019614051 -961.666792401969 0.000001098159 -961.666793739659 -0.000001337690 -961.666793752656 -0.000000012997 -961.666793763704 -0.000000011048 -961.666793765181 -0.000000001477 -961.666793765267 -0.000000000086 -961.666793765284 -0.000000000017 -961.666793765 9 9.571664254042e+02 -5.241971606771e+03 1.823255970371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744948 -14.047775 -14.033418 -14.027356 -14.026894 -14.016982 -13.995697 -13.993447 -10.015388 -10.000157 -9.997527 -9.980517 -9.946017 -9.944562 -9.919385 -9.917923 -9.912310 -9.912101 -9.911079 -9.903461 -9.879003 -0.945146 -0.938947 -0.926848 -0.878747 -0.864956 -0.814009 -0.793433 -0.790263 -0.750611 -0.705166 -0.684269 -0.682163 -0.638897 -0.600216 -0.595971 -0.573979 -0.557734 -0.546955 -0.531193 -0.518369 -0.490325 -0.487591 -0.483528 -0.469619 -0.431886 -0.429466 -0.426058 -0.416062 -0.414261 -0.409193 -0.406834 -0.397916 -0.381686 -0.374632 -0.362867 -0.355325 -0.345021 -0.340635 -0.330204 -0.327575 -0.317124 -0.314806 -0.304612 -0.299422 -0.293370 -0.267091 -0.246872 -0.235526 -0.227717 -0.214873 -0.214209 -0.195475 -0.191343 -0.189369 -0.116144 -0.071876 -0.043678 -0.033086 -0.016948 0.014550 0.055482 0.063760 0.078789 0.087826 0.090530 0.099134 0.100239 0.107029 0.111282 0.119177 0.122719 0.146038 0.152314 0.161722 0.164385 0.165748 0.168075 0.174284 0.184198 0.186953 0.193654 0.195866 0.199926 0.204089 0.207970 0.229608 0.232753 0.242754 0.244969 0.247745 0.257987 0.264650 0.268699 0.272831 0.277189 0.278889 0.297112 0.305368 0.307764 0.315858 0.319873 0.321736 0.332033 0.333563 0.338161 0.338573 0.351082 0.354079 0.354483 0.366531 0.369258 0.378793 0.382426 0.388391 0.402546 0.403983 0.408746 0.409026 0.418878 0.423612 0.426930 0.433537 0.437036 0.447355 0.455593 0.460979 0.468519 0.473698 0.475934 0.490571 0.497838 0.498362 0.517885 0.519601 0.544444 0.544783 0.556277 0.574104 0.603069 0.607237 0.621767 0.627580 0.633995 0.637116 0.640435 0.649889 0.658911 0.675021 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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0.86752 1.26870 0.96124 1.13356 0.38878 0.35547 0.28608 1.15981 0.83016 0.87978 0.86743 0.94076 0.89996 1.03981 0.12455 0.32761 0.18252 1.15983 0.83013 0.89103 0.80129 0.96691 0.83011 1.07961 0.07682 0.27572 0.17068 1.15963 0.83047 0.87582 0.71724 0.95966 0.95980 1.04786 0.03982 0.32330 0.19088 1.15963 0.83048 0.87509 0.72378 0.95881 0.96013 1.04857 0.03223 0.32942 0.19561 1.15915 0.83117 0.82833 0.76833 1.04173 1.12425 0.96768 0.22105 0.48692 0.18532 1.15906 0.83131 0.82180 0.74444 1.00717 1.17487 0.97390 0.18889 0.50500 0.20229 1.15908 0.83133 0.82559 0.72569 0.95907 1.17903 1.01324 0.18277 0.51089 0.19055 1.17437 0.81386 0.75325 0.47910 0.90107 0.78988 0.91166 -0.09831 0.21327 -0.24370 1.17425 0.81418 0.72452 0.63975 0.88291 0.91423 0.88361 0.09106 0.18824 0.16840 1.17465 0.81377 0.79077 0.36201 0.91076 0.66801 0.87269 0.03134 0.18042 0.07544 1.17439 0.81395 0.75126 0.58203 0.92716 0.75171 0.92919 0.02678 0.24225 0.12988 1.17440 0.81401 0.75509 0.55820 0.93267 0.73644 0.93589 0.08758 0.21465 0.13170 1.17444 0.81399 0.77379 0.34055 0.85080 0.78124 0.93411 -0.00227 0.19455 -0.11406 1.17434 0.81403 0.74947 0.54409 0.92713 0.77190 0.92414 0.05888 0.23435 0.14069 1.17438 0.81402 0.75192 0.56256 0.92793 0.76372 0.92240 0.07575 0.23959 0.14749 1.17423 0.81436 0.72353 0.69477 0.84984 0.93280 0.92541 0.12942 0.24225 0.19928 1.17414 0.81419 0.74888 0.34916 0.84761 0.90313 0.89886 0.04904 0.24766 0.05124 1.17445 0.81408 0.78241 0.24069 0.88988 0.76421 0.88527 0.01494 0.17620 0.07391 1.17445 0.81406 0.78220 0.25834 0.89330 0.75931 0.88503 0.00421 0.18144 0.07613 1.17446 0.81435 0.78679 0.23313 0.86489 0.77458 0.88301 -0.00362 0.19115 0.27029 0.50842 0.26177 0.50836 0.26177 0.51798 0.24082 0.50956 0.21319 0.51283 0.24062 0.51327 0.24774 0.50886 0.26046 0.51097 0.28204 0.50888 0.26049 0.48853 0.19352 0.45188 0.16389 0.48757 0.18367 0.48231 0.17317 0.48802 0.17788 0.48797 0.17798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N N 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 H H H -0.228978 -0.252408 -0.082118 -0.104485 -0.113744 -0.613934 -0.608737 -0.577237 0.305563 -0.481147 0.120144 -0.328590 -0.340627 0.252870 -0.339038 -0.379760 -0.685899 -0.083931 0.183958 0.171532 0.010976 0.229816 0.229868 0.241199 0.277244 0.246553 0.238996 0.230682 0.206995 0.230632 0.317952 0.384232 0.328760 0.344516 0.334095 0.334048 0.00000 1.87784152e+00 -3.21285087e-01 1.20818715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7730 -0.8166 3.0709 5.7340 -115.5180 -127.4670 -107.9061 3.2963 -15.0878 -2.8206 1.4457 -10.5033 9.0576 3.2963 -15.0878 -2.8206 404.2523 -62.1385 54.8424 0.9684 -55.8472 116.5023 50.4022 -20.4243 17.3816 -16.2284 -11657.8655 -234.9704 -1040.7588 374.5664 -710.8671 278.3204 136.0920 -152.6085 65.1722 -2307.3009 -2427.0765 -262.8293 70.4654 -55.2487 97.6814 0 -961.6667938 7.818E-9 2.372E-5 1.0748598,-7.8089636,6.7341038,2.4507484,-11.2173848,-2.097062 C01 [X(C13H15N7O1)] 1.8778415 -0.3212851 1.2081871 @ -0.000020642 0.000009017 -0.000016867 0.000035687 -0.000044288 -0.000001576 -0.000018301 -0.000038360 -0.000009353 0.000006510 -0.000032319 -0.000020633 -0.000019917 -0.000025821 -0.000006140 0.000037987 0.000012293 -0.000027896 -0.000002522 0.000020784 -0.000004441 -0.000014301 -0.000030534 0.000002808 -0.000044193 0.000019371 -0.000041169 0.000012951 0.000004768 -0.000027351 0.000026047 -0.000015352 0.000043506 0.000054879 -0.000010021 0.000009834 -0.000003971 0.000000168 0.000003491 0.000029789 0.000056015 0.000054350 -0.000045443 -0.000015195 0.000015041 0.000035041 -0.000012067 -0.000003024 0.000002723 0.000001903 0.000006452 -0.000039360 0.000046110 0.000011994 0.000018924 -0.000003581 0.000014822 0.000001837 -0.000046080 -0.000014107 0.000010385 0.000119115 0.000019689 0.000003551 0.000000694 0.000001221 -0.000000947 -0.000011723 0.000017772 -0.000011169 -0.000002090 0.000001929 -0.000002538 0.000006575 0.000003297 0.000006195 0.000002172 -0.000010863 -0.000004925 0.000007597 -0.000001923 -0.000007213 -0.000005030 -0.000001957 -0.000000187 -0.000002335 0.000004899 -0.000002330 -0.000006022 -0.000009019 0.000000487 -0.000000247 0.000005460 -0.000054447 0.000014383 -0.000014967 0.000005386 -0.000010504 0.000001213 0.000004507 -0.000004014 -0.000004487 0.000005216 -0.000004202 0.000003807 -0.000005693 -0.000001178 -0.000005814 270.18539999999985 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271057 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15N7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.18539999999985 0 1 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32166.inp" -scrdir="/scratch/" chk=000271057-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 000271057 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 16 14 14 14 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000037 0.057754 0.017801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.8823717787 240 564 240 75 75 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.18539999999985 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462380 0.000000 7.376945 1.335104 0.000000 10.685150 4.255369 3.771167 0.000000 11.049418 4.786061 3.677280 2.467599 0.000000 8.688545 2.649657 2.960492 2.350346 4.179816 0.000000 9.563371 4.074671 2.739575 4.180898 2.339678 4.853453 0.000000 12.756173 6.299012 5.489190 2.330190 2.328965 4.680037 4.668415 0.000000 2.407179 4.273547 5.042347 8.527849 8.692831 6.731580 7.156307 10.494300 0.000000 2.439773 6.700687 7.221657 10.897789 10.707056 9.262087 8.836141 12.703019 2.611202 0.000000 1.268415 5.771455 6.525396 10.026537 10.156539 8.194025 8.524769 11.989783 1.500152 1.534663 0.000000 3.709404 3.787397 4.207357 7.908887 7.720124 6.419252 5.973547 9.688271 1.425193 3.015089 2.569653 0.000000 2.831636 3.713805 4.778199 7.880976 8.438694 5.857104 7.245202 10.004986 1.423367 3.906365 2.514561 2.447850 0.000000 5.094935 1.422303 2.325243 5.673622 5.995754 3.986894 4.846495 7.668006 2.854544 5.292352 4.354064 2.451527 2.454973 0.000000 4.870118 2.527900 2.806276 6.530809 6.334114 5.175889 4.694388 8.284750 2.463100 4.418452 3.853276 1.403522 2.829161 1.425805 0.000000 4.233876 2.412397 3.606566 6.496299 7.194814 4.455658 6.236485 8.654073 2.456739 5.067757 3.812778 2.821061 1.402394 1.424818 2.456432 0.000000 2.806384 8.166411 8.742602 12.390830 12.244350 10.681074 10.365503 14.228769 3.953940 1.537911 2.564740 4.542109 5.078547 6.747375 5.945107 6.363079 0.000000 8.687530 2.321242 1.376919 2.473365 2.469372 2.427339 2.432289 4.117376 6.387428 8.598548 7.878805 5.584215 6.007337 3.595080 4.182674 4.733333 10.118868 0.000000 9.319178 2.892000 2.546531 1.366995 2.819186 1.360631 3.720327 3.563134 7.165529 9.558759 8.663270 6.586128 6.519138 4.312652 5.225755 5.139769 11.042924 1.458359 0.000000 9.740733 3.632178 2.411671 2.815125 1.359793 3.712599 1.365808 3.555348 7.367615 9.348252 8.820088 6.365695 7.188577 4.734039 4.985204 6.002860 10.885746 1.454888 2.462936 0.000000 11.396299 4.947655 4.118603 1.370436 1.377564 3.574201 3.573430 1.371373 9.125001 11.335363 10.619697 8.320320 8.659757 6.304305 6.916915 7.322666 12.859711 2.746023 2.322706 2.320462 0.000000 3.157479 6.606733 7.009773 10.713866 10.388450 9.196441 8.452846 12.434288 2.849542 1.109538 2.159585 2.912024 4.189954 5.245229 4.245043 5.205410 2.188387 8.372730 9.400217 9.035378 11.077730 0.000000 3.154956 6.612330 7.011522 10.722232 10.389567 9.207767 8.446998 12.440245 2.852259 1.109589 2.159201 2.915821 4.193362 5.250220 4.249727 5.210103 2.188089 8.376131 9.408151 9.034996 11.083010 1.767718 0.000000 4.063005 4.678933 4.872254 8.637771 8.171921 7.328492 6.213059 10.263492 2.189011 2.644484 2.804633 1.095239 3.445188 3.437764 2.157683 3.916264 4.158726 6.227485 7.358523 6.813828 8.912048 2.362794 2.365963 0.000000 2.468380 4.593573 5.749960 8.619770 9.371330 6.466443 8.289718 10.816266 2.164466 4.204559 2.678049 3.431002 1.094942 3.455539 3.923814 2.181894 5.107996 6.913622 7.278141 8.158929 9.494549 4.630627 4.633169 4.339169 0.000000 5.844813 2.779683 2.508592 6.260685 5.676337 5.290201 3.803559 7.778737 3.458444 5.059358 4.745554 2.178907 3.922313 2.175489 1.093261 3.442276 6.595958 3.803041 5.054052 4.317611 6.436138 4.756765 4.761669 2.496839 5.017040 0.000000 4.899097 2.585938 3.912525 6.189300 7.257935 3.959468 6.644766 8.451380 3.454873 6.044130 4.693087 3.916104 2.179339 2.171675 3.441382 1.095222 7.257576 4.802608 4.888280 6.188926 7.177553 6.221324 6.226155 5.011240 2.535585 4.335085 0.000000 2.760704 8.466553 9.121951 12.697022 12.665648 10.908203 10.857881 14.592272 4.249391 2.189056 2.826406 4.992906 5.221404 7.054036 6.367068 6.545624 1.103286 10.487019 11.343249 11.315271 13.224206 2.556561 3.108468 4.728366 5.111090 7.080898 7.368914 0.000000 3.901040 8.868305 9.317893 13.034631 12.701627 11.444853 10.705222 14.769958 4.785239 2.186667 3.518796 5.125925 6.016535 7.468123 6.514736 7.236333 1.104844 10.691683 11.707273 11.343183 13.409752 2.523546 2.525681 4.529855 6.141960 7.025622 8.183242 1.794389 0.000000 2.763437 8.472484 9.123999 12.705344 12.666600 10.919857 10.852625 14.597950 4.253490 2.189253 2.829306 4.995640 5.227533 7.059387 6.370738 6.552209 1.103287 10.490463 11.351204 11.314976 13.229268 3.108753 2.553789 4.729173 5.117919 7.083917 7.376366 1.773221 1.794225 0.000000 9.344165 3.601049 3.979827 2.533259 4.756927 1.019812 5.741258 4.773812 7.520395 10.091903 8.949015 7.321254 6.531211 4.871344 6.125278 5.150370 11.472952 3.353243 2.056472 4.517687 3.890802 10.060378 10.074064 8.265547 7.021454 6.292901 4.486129 11.658805 12.278476 11.673064 0.000000 7.644338 1.812378 2.531268 3.267838 4.720298 1.044649 4.900071 5.568156 5.714245 8.267266 7.165782 5.483350 4.813096 3.032769 4.310737 3.412202 9.667607 2.531793 2.038626 3.969817 4.361015 8.233991 8.245023 6.438066 5.430194 4.576539 2.940590 9.884976 10.453129 9.896416 1.838783 0.000000 10.433217 5.091632 3.756563 4.757996 2.527546 5.741028 1.017097 4.762610 8.029565 9.555031 9.353382 6.785862 8.199718 5.828884 5.570157 7.230304 11.068419 3.357288 4.525559 2.064288 3.893073 9.128564 9.120622 6.912065 9.256684 4.608086 7.659500 11.589808 11.332950 11.582437 6.577479 5.867382 0.000000 8.647992 3.612482 2.337151 4.752259 3.255639 4.951170 1.019381 5.562130 6.244051 7.834890 7.575645 5.011708 6.447697 4.131544 3.785058 5.552074 9.360697 2.581660 4.019696 2.053835 4.372264 7.448963 7.440936 5.204384 7.517146 2.833232 6.090729 9.866636 9.687961 9.859777 5.917530 4.779577 1.785525 0.000000 13.380444 6.968088 6.025116 3.256088 2.490580 5.583910 4.734033 1.016602 11.067007 13.166644 12.549783 10.165025 10.680512 8.287410 8.768020 9.362655 14.701801 4.692940 4.382557 3.841772 2.066323 12.855557 12.859582 10.653891 11.540280 8.157083 9.243093 15.098970 15.182092 15.102615 5.750922 6.417228 4.608155 5.706372 0.000000 13.172416 6.721936 6.072862 2.498493 3.257443 4.757316 5.577401 1.016660 10.980823 13.285475 12.480971 10.275479 10.375769 8.128930 8.877713 8.993900 14.796600 4.700271 3.856651 4.379161 2.066671 13.053026 13.061247 10.921705 11.117031 8.465512 8.671676 15.124679 15.390615 15.132733 4.631132 5.735463 5.742761 6.423269 1.776558 0.000000 C13H15N7O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.18539999999985 AuxInfo=1/0/N:17,10,12,13,15,16,9,14,11,18,19,20,21,6,7,8,4,5,2,3,1/E:(3,4)(5,6)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,21.1/rA:36O1N2N2N2N2NNNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;;;;s1s9s10;s9;s9;s2;s12s14;s13s14;s10;s3;s4s6s18;s5s7s18;s4s5s8;s10;s10;s12;s13;s15;s16;s17;s17;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0866779 0.0996483 0.0913837 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= 12246 NPrTT= 63321 LenC2= 9680 LenP2D= 30703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 224 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -961.299378816367 -961.306452409217 -0.007073592849 -959.417842526528 1.888609882689 -961.468890915335 -2.051048388807 -961.468607320896 0.000283594440 -961.592306809990 -0.123699489094 -961.661188395643 -0.068881585653 -961.665576284298 -0.004387888655 -961.666386940827 -0.000810656529 -961.666547107377 -0.000160166549 -961.666582479902 -0.000035372525 -961.666600808778 -0.000018328876 -961.666651585087 -0.000050776309 -961.666672516019 -0.000020930932 -961.666676508445 -0.000003992426 -961.666751196735 -0.000074688290 -961.666751288025 -0.000000091290 -961.666751370954 -0.000000082930 -961.666751508225 -0.000000137271 -961.666751518966 -0.000000010741 -961.666751519806 -0.000000000839 -961.666751519896 -0.000000000090 -961.666751519964 -0.000000000068 -961.666751519943 0.000000000021 -961.666751520 24 9.571666916014e+02 -5.241972203491e+03 1.823256388591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207132. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.99D+03 5.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 5.84D+02 4.11D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.93D+00 1.43D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.31D-03 2.75D-03. 89 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.99D-07 3.40D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.08D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.22D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 542.521 16.188 203.908 0.388 0.032 85.800 1146.571 104.983 456.438 1.557 0.288 132.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2528.500S 2018-03-16T08:13:18.000+01:00 -18.74494 -14.04777 -14.03341 -14.02735 -14.02689 -14.01698 -13.99569 -13.99345 -10.01539 -10.00016 -9.99752 -9.98051 -9.94601 -9.94456 -9.91938 -9.91792 -9.91230 -9.91209 -9.91107 -9.90346 -9.87900 -0.94514 -0.93894 -0.92685 -0.87874 -0.86495 -0.81401 -0.79343 -0.79026 -0.75061 -0.70516 -0.68427 -0.68216 -0.63889 -0.60021 -0.59597 -0.57398 -0.55773 -0.54695 -0.53119 -0.51837 -0.49032 -0.48759 -0.48353 -0.46962 -0.43188 -0.42946 -0.42605 -0.41606 -0.41426 -0.40919 -0.40683 -0.39791 -0.38168 -0.37463 -0.36287 -0.35532 -0.34502 -0.34063 -0.33020 -0.32757 -0.31712 -0.31481 -0.30461 -0.29942 -0.29337 -0.26709 -0.24687 -0.23552 -0.22771 -0.21487 -0.21421 -0.19547 -0.19134 -0.18937 -0.11614 -0.07187 -0.04366 -0.03309 -0.01694 0.01456 0.05548 0.06376 0.07879 0.08783 0.09054 0.09914 0.10025 0.10703 0.11129 0.11918 0.12273 0.14605 0.15231 0.16173 0.16438 0.16575 0.16808 0.17429 0.18420 0.18696 0.19366 0.19586 0.19993 0.20410 0.20798 0.22961 0.23276 0.24279 0.24507 0.24775 0.25799 0.26465 0.26876 0.27282 0.27720 0.27893 0.29715 0.30541 0.30777 0.31587 0.31990 0.32176 0.33202 0.33359 0.33820 0.33852 0.35109 0.35408 0.35449 0.36654 0.36927 0.37880 0.38245 0.38843 0.40255 0.40398 0.40874 0.40902 0.41893 0.42362 0.42693 0.43355 0.43704 0.44734 0.45562 0.46098 0.46852 0.47370 0.47595 0.49059 0.49785 0.49836 0.51790 0.51961 0.54444 0.54475 0.55628 0.57405 0.60307 0.60724 0.62176 0.62757 0.63399 0.63711 0.64044 0.64991 0.65890 0.67501 0.68283 0.69286 0.72523 0.72932 0.75257 0.77529 0.78424 0.78693 0.80412 0.83332 0.84967 0.85774 0.87490 0.89604 0.90207 0.90883 0.91590 0.92476 0.94668 0.95544 0.97959 0.98670 1.01449 1.02372 1.04252 1.05946 1.06907 1.07587 1.07639 1.09185 1.09247 1.11030 1.14201 1.15836 1.18233 1.20089 1.21746 1.23306 1.29837 1.30239 1.33629 1.37232 1.37980 1.40467 1.44298 1.46818 1.50719 1.53911 1.57902 1.67269 22.29429 22.31439 22.44379 22.51167 22.55687 22.56709 22.57392 22.60410 22.66162 22.66858 22.68068 22.72623 22.77776 31.43884 31.45941 31.48136 31.49261 31.54689 31.55886 31.60055 41.55161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N N 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 H H H -0.229020 -0.252419 -0.082043 -0.104540 -0.113800 -0.613902 -0.608677 -0.577254 0.305648 -0.481183 0.120291 -0.328616 -0.340600 0.253043 -0.339185 -0.379668 -0.685997 -0.084202 0.184055 0.171590 0.011021 0.229803 0.229859 0.241158 0.277204 0.246541 0.238985 0.230696 0.207014 0.230653 0.317948 0.384212 0.328753 0.344499 0.334090 0.334041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N N N N C C C C C C C C C C C C C -0.229020 -0.252419 -0.082043 -0.104540 -0.113800 0.088258 0.064576 0.090877 0.305648 -0.021520 0.120291 -0.087458 -0.063395 0.253043 -0.092644 -0.140682 -0.017634 -0.084202 0.184055 0.171590 0.011021 0.00000 1.92101605e+00 1.18222931e+00 1.41061797e-02 5.42521208e+02 1.61879419e+01 2.03908023e+02 3.88402986e-01 3.17405815e-02 8.58001926e+01 -10.7010 -4.1007 -2.2252 -0.0012 -0.0006 0.0008 11.3498 30.0663 46.0726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4603 30.0614 46.0723 50.0726 73.4774 89.2609 130.8870 141.5866 176.0911 191.3988 201.8625 206.7857 229.4147 243.9660 293.3290 312.7824 328.4251 338.7917 371.4298 387.5756 409.1499 445.4457 480.8677 493.1115 502.4134 520.6579 524.4689 533.2853 553.9954 573.2357 575.5672 611.5225 623.9613 625.8358 630.8495 654.0073 678.7508 721.6182 726.1958 739.5660 792.8137 799.6992 805.9120 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