Gaussian 09 GINC-KIMIK2076 CBGUSER 000024133 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29364.inp" -scrdir="/scratch/" chk=000024133.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024133 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 16 16 16 16 14 14 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 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 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 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 R38 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 19 19 20 20 21 21 14 16 15 17 14 15 12 13 8 9 12 13 10 22 23 11 24 25 14 26 27 15 28 29 18 30 31 19 32 33 20 34 21 35 36 37 38 39 1.3637 1.4309 1.3665 1.4313 1.2244 1.2232 1.1607 1.1607 1.5569 1.5575 1.4813 1.4814 1.5327 1.0997 1.0999 1.5369 1.0995 1.0996 1.5082 1.0946 1.0948 1.5133 1.095 1.0951 1.4927 1.0964 1.096 1.4927 1.0964 1.0961 1.3375 1.0868 1.3376 1.0868 1.0846 1.0843 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 14 15 8 8 8 9 9 12 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 14 14 26 9 9 9 15 15 28 1 1 3 2 2 4 1 1 1 18 18 30 2 2 2 19 19 32 16 16 20 17 17 21 18 18 36 19 19 38 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 17 9 12 13 12 13 13 10 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 3 10 10 4 11 11 18 30 31 30 31 31 19 32 33 32 33 33 20 34 34 21 35 35 36 37 37 38 39 39 115.4806 115.4948 107.6457 109.3591 109.3166 109.378 109.399 111.6549 115.1783 109.3747 108.8291 108.5588 108.5354 105.9684 115.2158 109.53 109.1322 108.3706 108.2701 105.9127 110.2544 110.8919 110.4655 107.6568 108.0918 109.3939 111.7259 110.4705 110.1382 107.4088 107.8148 109.1859 126.2504 109.9651 123.7738 125.8706 108.8393 125.29 108.7485 109.3504 109.3214 111.3604 109.0321 109.002 108.7472 109.3437 109.3141 111.3579 109.0393 109.0124 123.9536 117.3844 118.6615 123.9537 117.3893 118.6565 120.413 121.5872 117.9998 120.4157 121.5781 118.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 5 6 5 6 12 13 12 13 7 7 7 7 1 1 1 1 -1 -1 -2 -2 179.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9766 179.9197 180.0669 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 D77 D78 16 16 14 14 14 17 17 15 15 15 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 1 1 30 30 31 31 2 2 32 32 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 3 10 18 30 31 4 11 19 32 33 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 3 1 3 1 3 2 4 2 4 2 4 20 34 20 34 20 34 21 35 21 35 21 35 36 37 36 37 38 39 38 39 -0.0011 -178.8425 179.9978 -58.2078 61.0553 -0.0081 -179.9672 -179.9968 -58.2104 61.057 179.0141 -58.43 56.9123 -62.2474 60.3084 175.6507 60.2742 -177.1699 -61.8276 -179.0235 58.5201 -57.0089 62.2501 -60.2062 -175.7353 -60.3365 177.2072 61.6782 -177.1146 -57.977 63.4777 59.8941 179.0316 -59.5136 -54.8549 64.2827 -174.2626 177.2278 57.7214 -62.977 -59.6973 -179.2038 60.0979 54.7506 -64.7558 174.5458 -177.8928 3.2312 61.0187 -117.8573 -57.054 124.07 178.7631 -1.1963 -59.9395 120.1011 57.6101 -122.3493 120.142 -60.1152 -0.4199 179.323 -120.7343 59.0085 120.1394 -60.1278 -0.4118 179.321 -120.7423 58.9905 179.8762 -0.1478 0.1364 -179.8876 179.8685 -0.1586 0.1388 -179.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 9922 LenP2D= 31084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.71D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00213 0.00246 0.00286 0.00332 0.00467 0.00603 0.00664 0.00860 0.01235 0.01729 0.01806 0.02135 0.02177 0.02915 0.02917 0.02967 0.03366 0.03535 0.03643 0.03784 0.03850 0.04586 0.04656 0.04718 0.04746 0.05023 0.05225 0.05753 0.06086 0.06107 0.06677 0.06702 0.06997 0.07098 0.07181 0.07221 0.07873 0.08436 0.08527 0.09263 0.09308 0.10966 0.11450 0.12204 0.12367 0.12380 0.12977 0.12992 0.13771 0.13842 0.15505 0.15941 0.15979 0.16000 0.16001 0.16018 0.19007 0.20281 0.21348 0.21883 0.21896 0.22013 0.22020 0.22269 0.22372 0.23002 0.24416 0.24975 0.25005 0.25108 0.25169 0.25540 0.27016 0.27091 0.28558 0.29005 0.29940 0.31251 0.32857 0.33155 0.33666 0.33714 0.33719 0.33741 0.33961 0.34086 0.34108 0.34123 0.34160 0.34249 0.34264 0.34310 0.34329 0.34477 0.35177 0.35190 0.35410 0.35448 0.35467 0.35484 0.39805 0.40893 0.49576 0.51997 0.57710 0.58272 0.91280 0.93721 1.26102 1.27356 RFO step: Lambda=-4.82137643D-08. 1 2 3 0.00141167 0.00000140 0.00000000 0.00000084 0.00000002 0.00000002 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 R38 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 A59 A60 A61 A62 A63 A64 A65 A66 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 D77 D78 2.63046 2.84554 2.63064 2.84560 2.36860 2.36858 2.25317 2.25315 2.97015 2.97014 2.81198 2.81172 2.90730 2.08725 2.08720 2.90732 2.08739 2.08713 2.87577 2.09136 2.09110 2.87580 2.09177 2.09070 2.83787 2.08652 2.09136 2.83780 2.08663 2.09133 2.56159 2.07527 2.56164 2.07519 2.06939 2.07319 2.06935 2.07314 2.02390 2.02532 1.90865 1.91451 1.91320 1.91384 1.91392 1.89968 1.98677 1.88294 1.88230 1.92099 1.92079 1.86561 1.98692 1.88202 1.88329 1.92153 1.92006 1.86557 1.93757 1.94604 1.94679 1.88913 1.88966 1.85124 1.93756 1.94474 1.94834 1.88702 1.89157 1.85117 2.15870 1.92640 2.19808 2.15935 1.92607 2.19777 1.87033 1.89269 1.87510 1.96310 1.96517 1.89411 1.87102 1.89112 1.87557 1.96243 1.96575 1.89456 2.15898 2.02099 2.10280 2.15869 2.02100 2.10307 2.12017 2.12479 2.03822 2.12047 2.12415 2.03855 3.14005 3.13868 3.10109 3.18242 0.00608 -3.13616 2.90834 -1.25158 0.79246 -0.00019 3.13851 2.87550 -1.28571 0.75829 -3.13853 -1.00127 1.00811 -1.03905 1.09821 3.10759 1.04587 -3.10005 -1.09067 -3.14063 1.00517 -1.00420 1.04266 -1.09473 -3.10410 -1.04229 3.10351 1.09414 -3.13246 -1.02452 1.04160 1.03451 -3.14073 -1.07461 -1.01723 1.09071 -3.12635 3.13043 1.02606 -1.04015 -1.03724 3.14158 1.07537 1.01435 -1.09001 3.12696 -3.14074 0.00019 1.00125 -2.14101 -0.99825 2.14268 3.10330 -0.04126 -1.04171 2.09692 0.95760 -2.18696 2.20846 -0.96419 0.13004 -3.04261 -2.01668 1.09386 2.20525 -0.96772 0.12870 -3.04427 -2.01856 1.09166 3.09509 -0.04250 -0.01405 3.13154 3.09466 -0.04238 -0.01415 3.13200 -0.00006 -0.00003 -0.00003 -0.00003 0.00004 0.00002 0.00007 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00301 -0.00295 -0.00071 -0.00065 -0.00062 -0.00077 -0.00071 -0.00068 -0.00069 -0.00064 -0.00061 -0.00023 -0.00014 -0.00017 -0.00020 -0.00012 -0.00014 -0.00030 -0.00021 -0.00024 0.00028 0.00009 0.00032 0.00021 0.00003 0.00026 0.00024 0.00006 0.00029 0.00017 0.00012 -0.00008 0.00012 0.00007 -0.00013 0.00009 0.00005 -0.00015 0.00041 0.00065 0.00057 0.00081 0.00040 0.00064 0.00129 0.00145 0.00137 0.00153 0.00150 0.00167 -0.00160 -0.00147 -0.00154 -0.00141 -0.00158 -0.00145 -0.00113 -0.00101 -0.00097 -0.00085 -0.00104 -0.00092 0.00019 0.00010 0.00006 -0.00004 0.00019 0.00004 0.00006 -0.00009 2.63032 2.84550 2.63055 2.84554 2.36860 2.36856 2.25320 2.25319 2.97015 2.97010 2.81197 2.81171 2.90736 2.08728 2.08721 2.90737 2.08740 2.08715 2.87593 2.09135 2.09107 2.87596 2.09173 2.09070 2.83786 2.08653 2.09136 2.83779 2.08664 2.09133 2.56161 2.07529 2.56164 2.07523 2.06941 2.07320 2.06937 2.07314 2.02397 2.02549 1.90872 1.91449 1.91311 1.91376 1.91392 1.89980 1.98673 1.88299 1.88233 1.92102 1.92072 1.86560 1.98687 1.88204 1.88335 1.92148 1.92010 1.86556 1.93741 1.94602 1.94685 1.88908 1.88968 1.85140 1.93743 1.94485 1.94828 1.88707 1.89147 1.85130 2.15877 1.92634 2.19808 2.15945 1.92597 2.19776 1.87036 1.89264 1.87510 1.96307 1.96517 1.89415 1.87108 1.89100 1.87561 1.96237 1.96574 1.89465 2.15898 2.02105 2.10274 2.15880 2.02101 2.10295 2.12010 2.12480 2.03828 2.12035 2.12425 2.03857 3.13985 3.13860 3.10103 3.18232 0.00598 -3.13603 2.90750 -1.25246 0.79160 -0.00010 3.13877 2.87260 -1.28873 0.75534 -3.13924 -1.00192 1.00749 -1.03982 1.09750 3.10691 1.04518 -3.10068 -1.09128 -3.14086 1.00502 -1.00437 1.04246 -1.09484 -3.10424 -1.04259 3.10329 1.09390 -3.13219 -1.02443 1.04192 1.03473 -3.14070 -1.07435 -1.01698 1.09077 -3.12606 3.13060 1.02618 -1.04022 -1.03712 -3.14153 1.07525 1.01445 -1.08997 3.12681 -3.14032 0.00084 1.00182 -2.14020 -0.99784 2.14332 3.10459 -0.03981 -1.04034 2.09845 0.95910 -2.18530 2.20686 -0.96565 0.12850 -3.04402 -2.01826 1.09240 2.20412 -0.96873 0.12772 -3.04513 -2.01960 1.09074 3.09529 -0.04240 -0.01400 3.13150 3.09485 -0.04234 -0.01409 3.13191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.006829 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032267e-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 R38 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 17 17 17 18 18 19 19 20 20 21 21 14 16 15 17 14 15 12 13 8 9 12 13 10 22 23 11 24 25 14 26 27 15 28 29 18 30 31 19 32 33 20 34 21 35 36 37 38 39 1.392 1.5058 1.3921 1.5058 1.2534 1.2534 1.1923 1.1923 1.5717 1.5717 1.488 1.4879 1.5385 1.1045 1.1045 1.5385 1.1046 1.1045 1.5218 1.1067 1.1066 1.5218 1.1069 1.1064 1.5017 1.1041 1.1067 1.5017 1.1042 1.1067 1.3555 1.0982 1.3556 1.0981 1.0951 1.0971 1.0951 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A59 A60 A61 A62 14 15 8 8 8 9 9 12 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 14 14 26 9 9 9 15 15 28 1 1 3 2 2 4 1 1 1 18 18 30 2 2 2 19 19 32 16 16 20 17 17 21 18 18 36 19 19 38 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 17 9 12 13 12 13 13 10 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 3 10 10 4 11 11 18 30 31 30 31 31 19 32 33 32 33 33 20 34 34 21 35 35 36 37 37 38 39 39 115.9612 116.0425 109.3574 109.6934 109.6184 109.6547 109.6596 108.8438 113.8336 107.8845 107.848 110.0645 110.053 106.8914 113.8419 107.8318 107.9044 110.0957 110.0112 106.8895 111.0143 111.4998 111.5426 108.2394 108.2698 106.068 111.0141 111.4256 111.6314 108.1183 108.3789 106.0642 123.6843 110.3748 125.9409 123.7215 110.3556 125.9227 107.1619 108.4433 107.4355 112.4772 112.5961 108.5244 107.2014 108.3534 107.4623 112.439 112.6291 108.5504 123.7006 115.7941 120.4813 123.6839 115.7948 120.4967 121.4765 121.7417 116.7814 121.4941 121.705 116.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 5 6 5 12 13 12 7 7 7 1 1 1 -1 -1 -2 179.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8331 177.6791 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 D77 16 16 14 14 14 17 17 15 15 15 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 1 1 30 30 31 31 2 2 32 32 33 33 16 16 34 34 17 17 35 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 3 10 18 30 31 4 11 19 32 33 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 3 1 3 1 3 2 4 2 4 2 4 20 34 20 34 20 34 21 35 21 35 21 35 36 37 36 37 38 39 38 0.3481 -179.6889 166.6358 -71.7104 45.4045 -0.0111 179.8234 164.754 -73.6659 43.4469 -179.8246 -57.3683 57.7603 -59.5333 62.9231 178.0517 59.9241 -177.6196 -62.4909 -179.9448 57.5918 -57.5366 59.7402 -62.7232 -177.8516 -59.7188 177.8178 62.6894 -179.4769 -58.7009 59.6794 59.2733 -179.9507 -61.5705 -58.2828 62.4932 -179.1266 179.3603 58.7889 -59.5961 -59.4293 -180.0007 61.6144 58.1182 -62.4532 179.1618 -179.9509 0.0111 57.3671 -122.6709 -57.1953 122.7667 177.8058 -2.3641 -59.6854 120.1447 54.8662 -125.3038 126.5356 -55.2438 7.4508 -174.3286 -115.5472 62.6734 126.3514 -55.4465 7.3738 -174.4241 -115.6547 62.5474 177.3357 -2.4352 -0.8052 179.4239 177.3108 -2.4283 -0.8106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.867083 0.000000 2.309429 8.735206 0.000000 8.802845 2.306989 7.253601 0.000000 5.778358 5.761186 5.777615 5.810582 0.000000 5.725937 5.701408 5.637008 5.703033 4.373396 0.000000 4.958620 4.955592 4.304996 4.373832 2.642040 2.642049 0.000000 3.696761 6.211719 2.752518 5.141959 3.482646 3.481802 1.556931 0.000000 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6.147785 8.697624 4.789544 9.989002 7.617030 7.505094 3.696507 11.217348 1.501735 13.674091 0.000000 12.364693 2.420763 11.323898 4.205690 7.772792 8.028139 7.386063 8.689428 6.140636 9.982577 4.787987 7.487716 7.633282 11.209081 3.693726 13.663858 1.501700 14.769584 0.000000 3.543135 13.490984 5.264180 12.460181 8.830713 9.030499 8.506544 7.273822 9.822999 5.907246 11.107453 8.585736 8.699822 4.817152 12.343423 2.520251 14.797578 1.355537 15.865778 0.000000 13.497349 3.542416 12.468220 5.272657 8.989746 8.863180 8.508549 9.829118 7.279216 11.111209 5.907392 8.677547 8.604994 12.349632 4.820619 14.804121 2.520045 15.884795 1.355560 17.014093 0.000000 4.052170 6.396609 2.780452 5.128063 3.579594 4.539245 2.180959 1.104525 2.745347 2.180104 4.193643 2.747112 3.438545 2.766826 5.136952 5.123957 7.550816 6.417403 8.714350 7.432103 9.922138 0.000000 4.047137 6.407773 2.766516 5.108175 4.541004 3.571266 2.180458 1.104499 2.748041 2.179938 4.194757 3.439270 2.741472 2.758753 5.134044 5.113400 7.558145 6.317668 8.808202 7.526397 9.877371 1.774492 0.000000 6.402862 4.042323 5.121844 2.796609 3.574926 4.540043 2.180311 2.746411 1.104597 4.192835 2.180569 2.743954 3.438660 5.136800 2.768605 7.555881 5.116896 8.806196 6.294679 9.854024 7.519135 2.464032 3.040309 0.000000 6.402633 4.055708 5.114615 2.750690 4.540154 3.575850 2.181173 2.747040 1.104462 4.195526 2.179387 3.439247 2.744730 5.134387 2.756806 7.551149 5.122416 8.737040 6.420048 9.928695 7.456191 3.035612 2.467660 1.774500 0.000000 2.619921 7.769320 3.172737 7.083924 4.196760 3.144162 2.870769 2.199935 4.310565 1.106699 5.395462 3.408857 2.717657 2.143566 6.730578 4.048053 9.138492 4.789023 10.164385 5.990174 11.215179 3.109605 2.558382 4.782151 4.447145 0.000000 2.619021 7.767796 3.173474 7.101832 3.148645 4.217840 2.878922 2.200370 4.313964 1.106564 5.402441 2.723732 3.426941 2.143861 6.738867 4.050781 9.139040 4.911101 10.091403 5.863423 11.262650 2.553186 3.109691 4.442476 4.787415 1.768381 0.000000 7.763668 2.635874 7.087267 3.158607 4.200736 3.142516 2.870558 4.308753 2.199177 5.394872 1.106917 3.412286 2.715882 6.729407 2.142166 9.131422 4.059819 10.097561 4.939492 11.264383 5.889682 4.781248 4.442237 3.109510 2.556506 5.355200 5.647645 0.000000 7.774533 2.602683 7.099462 3.186781 3.150595 4.214129 2.879716 4.316329 2.201335 5.403402 1.106353 2.726282 3.424155 6.740476 2.145142 9.145162 4.039176 10.168272 4.763498 11.210118 5.956994 4.447789 4.788706 2.555194 3.109872 5.646981 5.371430 1.768342 0.000000 2.130381 11.476718 2.889098 10.206534 7.222128 7.784740 6.652555 5.235960 7.754860 4.175780 9.158391 6.852753 7.183557 2.813221 10.241846 1.104139 12.680903 2.177655 13.827736 2.681769 15.018029 5.148550 5.468534 7.612287 7.834251 4.667850 4.278349 9.492827 9.320445 0.000000 2.119164 11.264202 2.529211 9.917840 7.651233 7.179179 6.478762 5.019880 7.527254 4.046809 8.957307 7.032146 6.754383 2.610019 10.001197 1.106700 12.441756 2.181091 13.665087 3.238379 14.769224 5.191872 4.913876 7.562610 7.376256 4.255387 4.561290 9.152149 9.311168 1.794535 0.000000 11.502363 2.129292 10.237185 2.920741 7.790031 7.202489 6.665602 7.781174 5.260580 9.177577 4.181324 7.191890 6.846948 10.267843 2.828446 12.708690 1.104199 13.867898 2.177202 15.042934 2.680688 7.869709 7.643670 5.510290 5.176508 9.324212 9.515712 4.274350 4.658618 12.938077 12.549669 0.000000 11.248554 2.119531 9.898866 2.507522 7.210990 7.633489 6.471304 7.510217 5.003611 8.945493 4.043916 6.770071 7.018904 9.984909 2.599930 12.422169 1.106685 13.654028 2.181453 14.740249 3.239169 7.361032 7.533173 4.904757 5.153284 9.290320 9.157112 4.561930 4.265716 12.502204 12.338862 1.794865 0.000000 2.702043 12.341066 4.599158 11.403893 8.135308 7.410741 7.384589 6.250122 8.736591 4.858329 9.961778 7.692049 7.280134 3.958598 11.228262 2.212795 13.668278 1.098184 14.746762 2.133946 15.806527 6.696472 6.347059 8.980171 8.726365 4.605849 5.068508 9.949722 10.183702 3.129631 2.622454 13.809203 13.732198 0.000000 12.312776 2.704345 11.371118 4.578154 7.376313 8.185035 7.371254 8.708159 6.225256 9.940472 4.853847 7.255420 7.715748 11.199535 3.947304 13.634777 2.212741 14.721328 1.098145 15.760457 2.134096 8.672986 8.960864 6.291892 6.679918 10.172971 9.929790 5.108867 4.580211 13.745729 13.720165 3.129339 2.622136 14.740739 0.000000 4.425764 14.329964 6.276812 13.385279 9.590192 9.641408 9.332470 8.170898 10.702062 6.748453 11.938164 9.380755 9.410338 5.757246 13.217643 3.519241 15.667063 2.141692 16.705065 1.095077 17.832376 8.400785 8.422209 10.791626 10.812069 6.707900 6.674013 12.030974 12.024494 3.774221 4.163340 15.904518 15.654919 2.484458 16.595181 0.000000 3.894500 13.681784 5.334409 12.572813 8.937987 9.574790 8.755681 7.473033 10.005380 6.193895 11.323966 8.759936 9.122429 5.032206 12.510156 2.784358 14.953393 2.146118 16.027258 1.097086 17.218576 7.469618 7.779394 9.915223 10.153611 6.459254 6.074714 11.582550 11.385638 2.485969 3.528874 15.245503 14.819791 3.119455 15.882686 1.866937 0.000000 14.329686 4.425794 13.385605 6.280336 9.586931 9.640038 9.331588 10.701821 8.170974 11.937094 6.747850 9.379494 9.408461 13.217202 5.758414 15.666024 3.519178 16.716215 2.141874 17.823102 1.095052 10.792207 10.811971 8.401038 8.423217 12.030395 12.021536 6.708816 6.669933 15.870919 15.677165 3.773165 4.164154 16.634511 2.484992 18.624041 18.025184 0.000000 13.705710 3.891963 12.601578 5.356438 9.539288 8.952315 8.764789 10.028379 7.492467 11.340069 6.195689 9.105706 8.771832 12.533949 5.041605 14.980445 2.783375 16.068881 2.145735 17.242684 1.097056 10.172570 9.957153 7.797608 7.510179 11.396273 11.591854 6.088999 6.426948 15.241106 14.869283 2.483878 3.529146 15.951468 3.119269 18.059723 17.482170 1.867082 0.000000 0.9890520 0.0766616 0.0752716 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= 221 221 222 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 9823 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.97D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 220 220 220 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -990.992907139340 -990.856418110881 0.136489028459 -991.253631008582 -0.397212897702 -991.298988314986 -0.045357306403 -991.411390651445 -0.112402336459 -991.417418286640 -0.006027635195 -991.419245209995 -0.001826923356 -991.419411508050 -0.000166298055 -991.419422503581 -0.000010995530 -991.419482066443 -0.000059562863 -991.419483037290 -0.000000970846 -991.419482665721 0.000000371569 -991.419483339766 -0.000000674045 -991.419483385014 -0.000000045248 -991.419483389550 -0.000000004537 -991.419483389612 -0.000000000061 -991.419483389705 -0.000000000093 -991.419483390 17 9.878690677539e+02 -5.284119356659e+03 1.819574456094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77299676e-02 -5.38012812e-01 -9.04026173e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 6 6 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 1 1 1 0.008729811 0.021111450 0.000813478 -0.008774917 0.020417035 0.000208479 -0.004924242 -0.044001333 -0.001997859 0.002477850 -0.043384867 -0.002523358 -0.001729280 0.043873944 -0.054650279 0.002532792 0.031338652 0.062620780 0.000341673 -0.007391841 -0.001891152 -0.007396604 -0.004249157 0.001423753 0.011675231 -0.005369418 0.000369883 0.007670331 -0.001241377 -0.002870982 -0.009371030 -0.002688844 -0.000445581 0.002030092 -0.038013317 0.056817297 -0.002420689 -0.025645343 -0.063652932 0.020510935 0.032146610 0.002357761 -0.021078661 0.034990095 0.001171446 -0.028965682 -0.013370582 0.001502649 0.028807778 -0.012378617 -0.001499789 0.006784914 0.003284276 0.004814135 -0.006565727 0.003642930 -0.004732382 -0.008947205 0.000530152 -0.006602771 0.008551206 0.000039546 0.006952746 0.003111564 -0.000981615 -0.003338860 0.002756770 -0.001850422 0.002502115 -0.003794568 -0.000960496 -0.003395801 -0.003208190 -0.001832528 0.003158307 -0.000720288 0.007569052 0.003933118 -0.001667497 0.008310207 -0.001846407 0.001325422 0.007459393 0.003643737 0.001916634 0.007894484 -0.002024828 -0.001227383 -0.005089656 -0.003311631 0.003249095 -0.007618136 0.004543667 0.001243202 -0.005408488 0.002860188 -0.002797792 -0.007267699 -0.005347828 0.002796901 0.004082226 0.007190584 -0.002629571 0.004649329 -0.006865921 -0.007154615 0.002834508 -0.000823649 -0.001034062 -0.003870582 -0.007651652 0.007112049 0.002953386 0.001377845 0.000783752 -0.004512961 0.007211694 0.063652932 0.016316671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.438522230373 -991.438552243997 -0.000030013624 -991.438551023010 0.000001220987 -991.438552496531 -0.000001473521 -991.438552507704 -0.000000011173 -991.438552528598 -0.000000020895 -991.438552529388 -0.000000000790 -991.438552529436 -0.000000000048 -991.438552529410 0.000000000026 -991.438552529 9 9.865862170250e+02 -5.242118407506e+03 1.799515442289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85922 0.95475 0.90105 0.96924 1.18347 1.25304 0.15051 0.38592 0.46702 1.13244 0.85922 0.95472 0.90116 0.96919 1.18332 1.25320 0.15023 0.38713 0.46604 1.13254 0.85915 0.97695 0.85862 1.30903 1.05155 1.01438 0.44918 0.20817 0.37882 1.13254 0.85916 0.97695 0.85854 1.30884 1.05170 1.01440 0.44960 0.20744 0.37967 1.16048 0.82956 0.95807 0.75832 0.81970 0.91160 0.96570 0.21524 0.18473 0.17503 1.16048 0.82956 0.95805 0.75850 0.81955 0.86718 1.01028 0.21501 0.19624 0.16348 1.17434 0.81389 0.72985 0.56253 0.93079 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0.225557 0.221748 0.225533 0.221621 0.00000 -1.78330007e-05 -5.13250868e-01 -8.11653614e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.3046 -0.2063 1.3208 -79.0934 -143.5516 -131.1303 0.0075 0.6226 -0.6998 38.8317 -25.6265 -13.2052 0.0075 0.6226 -0.6998 1.3927 21.0534 -12.5067 2.4914 28.2152 -0.3029 -1.8059 -29.8532 5.5403 -19.1318 -13131.3494 -1013.1851 -724.1574 -21.1465 196.0254 -2.1923 -1.1258 -62.1805 -17.4923 -3118.7713 -2742.2225 -308.9431 -26.1655 -44.8063 -2.5480 0 -991.4385525 6.907E-9 2.262E-5 28.8704186,-19.0526761,-9.8177425,0.0055771,0.4628591,-0.5202521 C01 [X(C15H18N2O4)] -0.0000178 -0.5132509 -0.0811654 @ 0.000026682 -0.000056730 0.000005304 -0.000005465 -0.000047958 0.000014214 0.000000435 -0.000039330 0.000006867 -0.000000501 -0.000019447 -0.000016927 -0.000004415 0.000043249 -0.000053432 -0.000003352 0.000031813 0.000063280 0.000003912 0.000006662 -0.000005943 -0.000004298 -0.000017219 0.000002569 0.000000372 -0.000010966 0.000003634 0.000026034 0.000072325 0.000011851 -0.000026979 0.000065785 0.000024875 0.000014187 -0.000038134 0.000053257 -0.000000687 -0.000049963 -0.000050637 -0.000074398 0.000041607 -0.000029725 0.000052575 0.000009779 0.000001333 0.000027126 0.000041280 -0.000004108 -0.000037294 0.000040573 -0.000007487 -0.000000068 -0.000005465 0.000007667 0.000010606 -0.000016981 0.000013259 -0.000010776 -0.000006697 -0.000011749 -0.000005431 -0.000016880 -0.000000156 0.000000909 -0.000000061 -0.000009174 -0.000003293 -0.000001693 -0.000002535 -0.000000315 0.000003768 -0.000006491 0.000000159 -0.000004700 -0.000001326 0.000002311 -0.000010609 0.000006772 -0.000004421 -0.000009309 0.000006033 0.000005766 -0.000004272 -0.000008900 -0.000002023 -0.000010375 -0.000008897 -0.000003003 -0.000008414 -0.000004890 -0.000000578 -0.000007583 0.000001372 0.000001410 -0.000004200 -0.000000003 0.000004563 -0.000004188 -0.000006859 -0.000000545 -0.000001441 0.000007260 -0.000001165 0.000010036 -0.000006935 0.000001373 0.000008934 0.000008222 0.000003939 0.000002416 -0.000002979 -0.000000160 0.000011756 -0.000003636 0.000006808 0.000002633 0.000005018 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000024133 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17912.inp" -scrdir="/scratch/" chk=000024133-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024133 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 16 16 16 16 14 14 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 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 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 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| 0.000080 0.000029 0.093098 0.027619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.552952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.5781947980 246 576 246 77 77 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 39 39 39 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 0 0 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.974099 0.000000 2.333223 8.960113 0.000000 8.960315 2.333706 7.503843 0.000000 5.763165 5.746343 5.810335 5.825610 0.000000 5.756840 5.773639 5.789924 5.773626 4.412005 0.000000 4.998292 4.998103 4.407275 4.407084 2.679870 2.679716 0.000000 3.749305 6.295612 2.840601 5.226301 3.524933 3.522635 1.571734 0.000000 6.296020 3.748872 5.226438 2.840703 3.523500 3.523911 1.571729 2.564823 0.000000 2.393420 7.593175 2.475074 6.722593 3.785453 3.787703 2.606041 1.538475 3.964944 0.000000 7.593585 2.393237 6.722868 2.474888 3.786211 3.786980 2.606170 3.965033 1.538488 5.206682 0.000000 5.271482 5.262267 5.069761 5.080026 1.192325 3.478645 1.488034 2.502174 2.501576 3.034155 3.035580 0.000000 5.268505 5.277852 5.057656 5.046831 3.478488 1.192318 1.487898 2.500912 2.501542 3.036435 3.035398 2.420395 0.000000 1.391979 8.816993 1.253407 7.655083 5.101757 5.090536 3.945145 2.522278 5.084813 1.521790 6.472126 4.431788 4.425482 0.000000 8.817376 1.392076 7.655232 1.253398 5.102581 5.089766 3.945232 5.084804 2.522303 6.472070 1.521810 4.433200 4.424438 7.600268 0.000000 1.505795 11.272397 2.763869 10.076136 7.158048 7.140020 6.359937 4.979525 7.542458 3.793704 8.918639 6.686286 6.676532 2.457672 10.056831 0.000000 11.273676 1.505827 10.077618 2.766495 7.142492 7.156422 6.360762 7.543401 4.980450 8.919412 3.794250 6.678438 6.685861 10.057882 2.458869 12.513801 0.000000 2.420150 12.372669 4.210183 11.332951 7.997329 7.800561 7.390134 6.147785 8.697624 4.789544 9.989002 7.617030 7.505093 3.696507 11.217348 1.501736 13.674091 0.000000 12.364692 2.420763 11.323898 4.205690 7.772793 8.028139 7.386063 8.689428 6.140635 9.982577 4.787986 7.487716 7.633282 11.209082 3.693726 13.663857 1.501700 14.769584 0.000000 3.543136 13.490984 5.264180 12.460181 8.830713 9.030499 8.506545 7.273822 9.822999 5.907246 11.107454 8.585737 8.699822 4.817152 12.343424 2.520252 14.797579 1.355537 15.865778 0.000000 13.497349 3.542417 12.468219 5.272657 8.989747 8.863180 8.508549 9.829119 7.279216 11.111209 5.907392 8.677547 8.604994 12.349632 4.820619 14.804121 2.520045 15.884795 1.355561 17.014094 0.000000 4.052171 6.396609 2.780451 5.128062 3.579595 4.539245 2.180959 1.104525 2.745346 2.180104 4.193643 2.747112 3.438545 2.766827 5.136951 5.123957 7.550815 6.417404 8.714350 7.432104 9.922138 0.000000 4.047137 6.407773 2.766515 5.108175 4.541004 3.571266 2.180458 1.104499 2.748042 2.179938 4.194758 3.439270 2.741472 2.758753 5.134044 5.113399 7.558145 6.317668 8.808203 7.526397 9.877372 1.774492 0.000000 6.402862 4.042323 5.121844 2.796608 3.574927 4.540043 2.180312 2.746412 1.104598 4.192836 2.180569 2.743954 3.438660 5.136800 2.768604 7.555881 5.116895 8.806197 6.294678 9.854025 7.519135 2.464032 3.040310 0.000000 6.402633 4.055709 5.114614 2.750690 4.540155 3.575850 2.181173 2.747040 1.104462 4.195525 2.179388 3.439246 2.744730 5.134387 2.756806 7.551148 5.122415 8.737040 6.420049 9.928695 7.456191 3.035611 2.467660 1.774499 0.000000 2.619921 7.769320 3.172736 7.083924 4.196760 3.144161 2.870769 2.199935 4.310565 1.106700 5.395463 3.408858 2.717657 2.143566 6.730578 4.048052 9.138492 4.789023 10.164385 5.990174 11.215179 3.109606 2.558382 4.782152 4.447145 0.000000 2.619020 7.767797 3.173473 7.101832 3.148645 4.217840 2.878922 2.200370 4.313965 1.106564 5.402442 2.723733 3.426941 2.143861 6.738867 4.050780 9.139040 4.911101 10.091404 5.863423 11.262651 2.553186 3.109690 4.442477 4.787415 1.768382 0.000000 7.763668 2.635874 7.087267 3.158607 4.200737 3.142517 2.870558 4.308753 2.199178 5.394872 1.106917 3.412286 2.715882 6.729408 2.142166 9.131422 4.059819 10.097561 4.939492 11.264384 5.889682 4.781248 4.442237 3.109511 2.556507 5.355200 5.647646 0.000000 7.774533 2.602683 7.099462 3.186780 3.150595 4.214130 2.879717 4.316329 2.201335 5.403402 1.106352 2.726282 3.424155 6.740476 2.145142 9.145162 4.039175 10.168272 4.763497 11.210119 5.956994 4.447789 4.788707 2.555194 3.109872 5.646982 5.371431 1.768342 0.000000 2.130382 11.476719 2.889098 10.206534 7.222128 7.784740 6.652556 5.235960 7.754861 4.175780 9.158391 6.852754 7.183557 2.813221 10.241846 1.104139 12.680903 2.177656 13.827736 2.681770 15.018030 5.148551 5.468534 7.612287 7.834252 4.667851 4.278349 9.492828 9.320446 0.000000 2.119164 11.264202 2.529211 9.917840 7.651233 7.179179 6.478762 5.019880 7.527254 4.046809 8.957307 7.032146 6.754383 2.610018 10.001197 1.106700 12.441756 2.181092 13.665087 3.238380 14.769224 5.191872 4.913876 7.562610 7.376256 4.255387 4.561289 9.152149 9.311168 1.794535 0.000000 11.502363 2.129292 10.237184 2.920741 7.790032 7.202489 6.665602 7.781174 5.260580 9.177577 4.181324 7.191890 6.846947 10.267844 2.828446 12.708689 1.104199 13.867898 2.177202 15.042934 2.680688 7.869708 7.643670 5.510289 5.176508 9.324213 9.515713 4.274350 4.658618 12.938077 12.549669 0.000000 11.248553 2.119531 9.898866 2.507522 7.210990 7.633489 6.471304 7.510217 5.003611 8.945493 4.043916 6.770070 7.018904 9.984910 2.599931 12.422168 1.106685 13.654028 2.181453 14.740249 3.239169 7.361032 7.533173 4.904757 5.153284 9.290320 9.157112 4.561930 4.265715 12.502204 12.338861 1.794865 0.000000 2.702042 12.341066 4.599157 11.403893 8.135308 7.410741 7.384589 6.250121 8.736591 4.858329 9.961778 7.692049 7.280133 3.958597 11.228261 2.212795 13.668278 1.098183 14.746761 2.133946 15.806527 6.696471 6.347058 8.980171 8.726364 4.605848 5.068507 9.949722 10.183702 3.129631 2.622454 13.809203 13.732197 0.000000 12.312776 2.704345 11.371117 4.578154 7.376314 8.185035 7.371254 8.708159 6.225256 9.940472 4.853847 7.255419 7.715748 11.199535 3.947304 13.634777 2.212741 14.721328 1.098145 15.760457 2.134097 8.672986 8.960865 6.291892 6.679919 10.172972 9.929790 5.108867 4.580211 13.745730 13.720165 3.129339 2.622136 14.740739 0.000000 4.425764 14.329964 6.276812 13.385279 9.590192 9.641408 9.332470 8.170898 10.702062 6.748453 11.938164 9.380756 9.410338 5.757245 13.217643 3.519242 15.667063 2.141692 16.705065 1.095076 17.832377 8.400786 8.422209 10.791626 10.812069 6.707900 6.674013 12.030975 12.024495 3.774221 4.163341 15.904518 15.654919 2.484458 16.595182 0.000000 3.894501 13.681784 5.334409 12.572813 8.937987 9.574790 8.755681 7.473033 10.005381 6.193896 11.323966 8.759936 9.122429 5.032206 12.510156 2.784360 14.953393 2.146118 16.027259 1.097086 17.218577 7.469619 7.779394 9.915224 10.153611 6.459254 6.074714 11.582551 11.385639 2.485969 3.528875 15.245503 14.819792 3.119455 15.882686 1.866937 0.000000 14.329686 4.425794 13.385604 6.280336 9.586931 9.640037 9.331588 10.701821 8.170973 11.937093 6.747850 9.379493 9.408461 13.217202 5.758414 15.666023 3.519178 16.716215 2.141874 17.823103 1.095051 10.792207 10.811971 8.401037 8.423217 12.030395 12.021536 6.708815 6.669932 15.870919 15.677165 3.773164 4.164154 16.634510 2.484991 18.624041 18.025184 0.000000 13.705709 3.891963 12.601577 5.356438 9.539288 8.952315 8.764789 10.028379 7.492467 11.340068 6.195688 9.105706 8.771832 12.533949 5.041604 14.980444 2.783374 16.068881 2.145736 17.242684 1.097056 10.172569 9.957153 7.797607 7.510178 11.396273 11.591854 6.088998 6.426948 15.241106 14.869282 2.483877 3.529146 15.951468 3.119269 18.059723 17.482170 1.867082 0.000000 C15H18N2O4 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 0 0 0 272.1714999999998 AuxInfo=1/0/N:20,21,18,19,10,11,8,9,16,17,12,13,14,15,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,11.2,12.2,13.3,14.3,16.1,17.1,18.1,19.1/rA:39OOO1O1N1N1CCCCCC2C2C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s5s7;s6s7;s1s3s10;s2s4s11;s1;s2;s16;s17;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9890520 0.0766616 0.0752716 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= 13203 NPrTT= 67656 LenC2= 9823 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.97D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 220 220 220 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.023402519480 -990.799894657501 0.223507861979 -991.273949830790 -0.474055173288 -991.242069262083 0.031880568707 -991.372927401316 -0.130858139234 -991.433179614334 -0.060252213018 -991.437777467381 -0.004597853047 -991.438426974404 -0.000649507023 -991.438479550046 -0.000052575642 -991.438531785200 -0.000052235154 -991.438532113569 -0.000000328369 -991.438532267366 -0.000000153796 -991.438532912151 -0.000000644785 -991.438533050449 -0.000000138298 -991.438533058755 -0.000000008306 -991.438533059626 -0.000000000870 -991.438533059754 -0.000000000129 -991.438533059747 0.000000000007 -991.438533060 18 9.865863538272e+02 -5.242118676678e+03 1.799515594993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.67D+02 6.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.04D+02 3.65D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.59D+00 1.92D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.67D-03 5.38D-03. 73 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.09D-07 5.03D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.00D-11 7.08D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.25D-14 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.138 0.224 148.402 -15.571 0.291 145.809 332.169 0.664 301.248 -39.839 0.772 282.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.200S 2017-04-29T16:49:40.000+02:00 -18.81828 -18.81828 -18.77598 -18.77592 -14.04470 -14.04464 -10.04420 -10.04414 -10.02069 -9.97685 -9.97677 -9.96976 -9.96967 -9.94633 -9.94632 -9.93686 -9.93685 -9.92505 -9.92503 -9.91385 -9.91380 -1.02063 -1.02058 -0.94382 -0.94377 -0.87512 -0.86196 -0.80739 -0.75115 -0.74073 -0.73068 -0.70805 -0.65616 -0.64797 -0.61191 -0.60202 -0.55678 -0.52862 -0.52295 -0.51855 -0.51502 -0.48124 -0.46433 -0.45828 -0.45438 -0.44501 -0.43804 -0.43248 -0.42008 -0.41834 -0.41462 -0.40662 -0.39241 -0.38109 -0.37885 -0.36852 -0.36294 -0.35854 -0.35107 -0.33999 -0.33838 -0.33560 -0.33286 -0.33167 -0.32491 -0.32357 -0.31803 -0.31488 -0.31455 -0.31406 -0.30836 -0.27332 -0.27315 -0.25435 -0.25423 -0.23908 -0.23867 -0.06361 -0.06145 -0.06009 -0.05105 -0.05073 -0.05027 -0.02645 -0.01586 0.02641 0.04656 0.05212 0.07179 0.07636 0.08275 0.08797 0.10469 0.10616 0.10941 0.11037 0.11283 0.11527 0.12982 0.13124 0.14263 0.14314 0.14538 0.14726 0.15517 0.15524 0.15757 0.16715 0.17170 0.17320 0.18190 0.18382 0.18931 0.20849 0.21066 0.21638 0.21701 0.23578 0.24177 0.24440 0.24848 0.25902 0.25968 0.26327 0.26815 0.27338 0.28237 0.28513 0.29010 0.29612 0.30663 0.30882 0.31441 0.32148 0.32449 0.32487 0.33106 0.33916 0.34737 0.35148 0.36063 0.36631 0.37022 0.38065 0.38381 0.39456 0.40226 0.40595 0.41732 0.42986 0.44177 0.45411 0.46317 0.46495 0.46689 0.48504 0.48593 0.49210 0.49967 0.50053 0.52619 0.54294 0.54606 0.54871 0.55558 0.55675 0.56751 0.61054 0.62133 0.63260 0.65488 0.67824 0.68511 0.69561 0.69832 0.70050 0.73303 0.74906 0.77297 0.77694 0.77878 0.81926 0.82465 0.82698 0.82976 0.84190 0.84336 0.86025 0.86679 0.87182 0.89112 0.90321 0.93604 0.94823 0.96434 0.98012 0.99532 0.99797 1.01307 1.02035 1.04020 1.06946 1.07893 1.08116 1.11778 1.13002 1.15525 1.15599 1.15951 1.17430 1.18427 1.21628 1.23044 1.24441 1.29120 1.31441 1.32502 1.32594 1.36815 1.39948 1.52107 1.63068 1.63365 1.71963 1.72957 22.35606 22.36956 22.37117 22.41372 22.44565 22.54474 22.54506 22.56063 22.57056 22.58013 22.61943 22.65074 22.65885 22.66550 22.66693 31.46296 31.46387 41.49032 41.49203 41.52948 41.52964 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 37 38 39 O O O O N N C C 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 H H H -0.256652 -0.256659 -0.238397 -0.238816 0.021528 0.021666 0.340248 -0.441035 -0.441005 -0.540781 -0.541066 -0.247061 -0.248279 0.253662 0.254260 -0.331912 -0.332579 -0.046937 -0.046050 -0.546966 -0.546955 0.248179 0.248944 0.247346 0.249761 0.275265 0.276724 0.276454 0.275410 0.232246 0.240641 0.231644 0.241297 0.235727 0.235692 0.225553 0.221748 0.225535 0.221621 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 O O O N N C C C C C C C C C C C C C C C -0.256652 -0.256659 -0.238397 -0.238816 0.021528 0.021666 0.340248 0.056088 0.056102 0.011208 0.010798 -0.247061 -0.248279 0.253662 0.254260 0.140975 0.140362 0.188789 0.189642 -0.099666 -0.099799 0.00000 1.06230784e-03 5.17479511e-01 -4.77257775e-02 2.59138372e+02 2.24015635e-01 1.48401610e+02 -1.55713029e+01 2.90545670e-01 1.45809285e+02 -10.6617 -5.7675 -0.0009 0.0004 0.0011 2.0959 4.6644 9.1831 23.1656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.9669 8.9469 23.0965 23.9159 27.9848 32.3070 45.7299 57.5230 72.7590 84.6518 94.6526 107.2196 113.5911 120.2846 133.7509 164.8961 167.5155 175.0217 194.3274 213.9307 247.4491 263.7071 294.2712 320.9070 334.8177 363.9592 404.0445 464.3217 465.9444 492.6605 494.9377 551.9701 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