Gaussian 09 GINC-KIMIK2025 CBGUSER 000242664 EM64L-G09RevD.01 16-Jan-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 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10393.inp" -scrdir="/scratch/" chk=000242664.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 000242664 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 20 20 20 14 20 10 19 35 19 6 9 10 7 21 22 8 23 24 11 12 13 25 15 14 26 17 27 16 19 18 16 28 29 18 30 31 32 33 34 1.3756 1.4483 1.2122 1.3804 0.9958 1.2138 1.4936 1.3697 1.4741 1.5366 1.1219 1.1119 1.506 1.1129 1.1087 1.3945 1.4074 1.3906 1.1043 1.4474 1.4097 1.0884 1.3952 1.0861 1.4331 1.4594 1.4008 1.3594 1.0917 1.0964 1.3988 1.0908 1.0834 1.0936 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 7 7 11 5 5 13 2 2 5 8 8 14 8 8 17 9 9 16 1 1 11 10 10 16 13 13 15 12 12 18 14 14 17 3 3 4 1 1 1 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 35 9 10 10 7 21 22 21 22 22 8 23 24 23 24 24 11 12 12 13 25 25 5 15 15 14 26 26 17 27 27 16 19 19 11 18 18 16 28 28 15 29 29 18 30 30 17 31 31 4 13 13 32 33 34 33 34 34 118.0001 111.8203 119.5332 118.5474 121.8947 110.9607 108.1465 109.8725 109.8267 111.064 106.8416 109.8141 109.9119 111.0135 110.1952 110.7814 105.036 119.766 119.9951 120.2377 120.7631 118.8995 120.337 116.3973 128.8926 114.7091 118.6525 121.9851 119.3621 119.9486 120.1691 119.8816 119.8188 118.4426 121.7386 112.4828 125.5428 121.9743 122.6899 115.005 122.3051 120.1221 118.0837 121.7941 121.0997 119.6646 119.2356 118.0866 121.7581 120.1552 119.0678 112.0407 128.8915 110.3488 110.3434 101.7024 112.0312 110.9828 110.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 20 20 14 14 14 35 35 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 12 12 7 7 11 11 5 5 25 25 2 2 5 5 8 8 26 26 8 8 27 27 9 9 19 19 9 9 16 16 1 1 11 11 10 10 28 28 12 12 30 30 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 14 14 20 20 20 19 19 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 16 16 16 16 18 18 18 18 11 18 32 33 34 4 13 7 21 22 7 21 22 13 25 13 25 2 15 2 15 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 14 26 14 26 17 27 17 27 16 19 16 19 16 28 16 28 1 18 1 18 18 30 18 30 15 29 15 29 3 4 3 4 17 31 17 31 13 29 13 29 14 31 14 31 179.8331 -0.2441 62.2459 -62.1013 -179.924 -0.0765 179.9824 -79.0204 160.4639 44.19 99.2028 -21.3129 -137.5868 178.7765 -1.4521 0.6149 -179.6137 1.7478 -178.5876 179.927 -0.4084 175.8272 -62.7877 52.9799 -64.6577 56.7273 172.495 53.3052 174.6903 -69.5421 80.3938 -99.2122 -40.8211 139.5729 -156.6219 23.772 -179.8356 0.3933 -0.2306 179.9984 179.8809 -0.4265 0.2767 179.9694 -0.4587 179.5825 179.7732 -0.1857 179.6776 -0.3598 0.0636 -179.9738 -179.9599 0.1142 -0.1827 179.8913 -0.2022 179.8107 -179.8958 0.1171 0.1143 -179.8556 -179.9282 0.1019 -179.7021 0.3641 0.3399 -179.594 -179.9557 0.1454 -0.0398 -179.9387 0.0734 -179.9579 -179.8866 0.0821 0.0836 179.9842 -179.9292 -0.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9336 LenP2D= 29964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00328 0.00661 0.01053 0.01106 0.01156 0.01302 0.01520 0.01734 0.01876 0.01950 0.02008 0.02013 0.02019 0.02032 0.02049 0.02071 0.02089 0.02100 0.02109 0.02123 0.02130 0.02153 0.02225 0.04091 0.04284 0.04333 0.05114 0.05369 0.05590 0.08876 0.09158 0.09915 0.10601 0.12583 0.12599 0.15273 0.15947 0.15965 0.15999 0.16000 0.16000 0.16000 0.16012 0.16047 0.16071 0.16418 0.21743 0.22041 0.22181 0.22348 0.23138 0.23450 0.23545 0.23870 0.24269 0.24793 0.24930 0.24996 0.25025 0.25354 0.26808 0.28452 0.30945 0.31220 0.31643 0.32015 0.32330 0.32477 0.32734 0.33243 0.33345 0.33878 0.34107 0.34400 0.34467 0.34638 0.34741 0.35026 0.35293 0.35760 0.37161 0.37609 0.39453 0.39770 0.41497 0.41980 0.44874 0.45669 0.45834 0.45980 0.46835 0.48205 0.48953 0.49423 0.52692 0.53123 0.80437 0.97882 RFO step: Lambda=-2.08399955D-08. 1 2 0.00041954 0.00000016 0.00000011 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 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 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 D79 D80 2.65234 2.76761 2.39923 2.65794 1.87895 2.37811 2.81169 2.58353 2.75682 2.93599 2.08319 2.08618 2.87542 2.08720 2.09049 2.66853 2.68572 2.64049 2.06873 2.75085 2.67700 2.07071 2.66490 2.07184 2.72040 2.78376 2.67865 2.61599 2.06544 2.06656 2.67237 2.07097 2.06725 2.09308 2.09298 2.07833 2.05322 1.89487 2.10727 2.03512 2.14016 1.95253 1.87539 1.89392 1.90350 1.93154 1.90568 1.93197 1.88313 1.90540 1.92937 1.92676 1.88602 2.09399 2.10844 2.08026 2.12665 2.05546 2.10106 2.08170 2.20479 1.99669 2.10255 2.11211 2.06849 2.09611 2.09112 2.09589 2.06629 2.05753 2.15936 2.00884 2.17223 2.10211 2.13656 2.01953 2.12708 2.09983 2.07108 2.11228 2.11142 2.09210 2.07965 2.07393 2.11806 2.09118 2.12270 1.95634 2.20415 1.94419 1.94369 1.83391 1.91225 1.91403 1.91430 3.13212 -0.00688 1.07194 -1.06863 -3.13997 -0.00014 -3.14143 -1.67324 2.52118 0.46269 1.43098 -0.65778 -2.71627 3.11508 -0.03154 0.01317 -3.13346 0.01834 -3.12496 3.12179 -0.02151 -3.12127 -1.00808 1.03755 -1.04910 1.06409 3.10972 1.04761 -3.12238 -1.07676 1.41257 -1.69481 -0.67302 2.50279 -2.75885 0.41695 -3.10987 0.04139 -0.00194 -3.13387 3.10986 -0.04359 0.00222 3.13195 -0.00027 3.13761 -3.13670 0.00118 -3.12489 0.01074 0.01856 -3.12900 -3.13769 0.00141 -0.00552 3.13358 -0.00199 3.13462 -3.13169 0.00492 -0.00259 3.13804 -3.14023 0.00040 -3.13769 0.00421 -0.00003 -3.14131 3.13774 0.00100 -0.00113 -3.13786 -0.00738 3.13519 3.14054 -0.00007 0.00142 3.13823 -3.13522 0.00159 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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-0.00012 0.00019 0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00003 -0.00003 0.00010 0.00002 0.00001 0.00001 0.00000 2.65237 2.76763 2.39917 2.65800 1.87897 2.37812 2.81166 2.58350 2.75694 2.93600 2.08321 2.08616 2.87545 2.08718 2.09050 2.66853 2.68571 2.64051 2.06873 2.75086 2.67697 2.07074 2.66492 2.07185 2.72037 2.78380 2.67870 2.61600 2.06545 2.06657 2.67235 2.07097 2.06726 2.09310 2.09301 2.07832 2.05322 1.89487 2.10735 2.03508 2.14013 1.95258 1.87545 1.89392 1.90356 1.93138 1.90567 1.93202 1.88317 1.90537 1.92936 1.92666 1.88607 2.09400 2.10845 2.08024 2.12671 2.05538 2.10108 2.08169 2.20484 1.99665 2.10260 2.11210 2.06844 2.09611 2.09110 2.09592 2.06626 2.05750 2.15942 2.00886 2.17228 2.10204 2.13659 2.01953 2.12705 2.09984 2.07110 2.11224 2.11141 2.09213 2.07964 2.07397 2.11806 2.09115 2.12271 1.95632 2.20416 1.94422 1.94370 1.83390 1.91221 1.91404 1.91431 3.13206 -0.00695 1.07201 -1.06853 -3.13988 -0.00031 -3.14132 -1.67266 2.52161 0.46310 1.43164 -0.65727 -2.71578 3.11512 -0.03144 0.01311 -3.13345 0.01831 -3.12503 3.12185 -0.02149 -3.12158 -1.00835 1.03734 -1.04927 1.06396 3.10965 1.04738 -3.12258 -1.07689 1.41196 -1.69541 -0.67369 2.50212 -2.75952 0.41628 -3.10985 0.04147 -0.00192 -3.13378 3.10985 -0.04362 0.00221 3.13192 -0.00026 3.13760 -3.13675 0.00110 -3.12487 0.01069 0.01861 -3.12901 -3.13772 0.00141 -0.00562 3.13351 -0.00200 3.13462 -3.13168 0.00494 -0.00253 3.13798 -3.14015 0.00036 -3.13778 0.00443 -0.00015 -3.14112 3.13775 0.00102 -0.00114 -3.13787 -0.00748 3.13523 3.14051 0.00003 0.00144 3.13825 -3.13521 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001985 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.330836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 20 20 20 14 20 10 19 35 19 6 9 10 7 21 22 8 23 24 11 12 13 25 15 14 26 17 27 16 19 18 16 28 29 18 30 31 32 33 34 1.4036 1.4646 1.2696 1.4065 0.9943 1.2584 1.4879 1.3671 1.4588 1.5537 1.1024 1.104 1.5216 1.1045 1.1062 1.4121 1.4212 1.3973 1.0947 1.4557 1.4166 1.0958 1.4102 1.0964 1.4396 1.4731 1.4175 1.3843 1.093 1.0936 1.4142 1.0959 1.0939 1.1076 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 19 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 7 7 11 5 5 13 2 2 5 8 8 14 8 8 17 9 9 16 1 1 11 10 10 16 13 13 15 12 12 18 14 14 17 3 3 4 1 1 1 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 35 9 10 10 7 21 22 21 22 22 8 23 24 23 24 24 11 12 12 13 25 25 5 15 15 14 26 26 17 27 27 16 19 19 11 18 18 16 28 28 15 29 29 18 30 30 17 31 31 4 13 13 32 33 34 33 34 34 117.6407 108.5678 120.7376 116.6038 122.622 111.872 107.4518 108.5139 109.0627 110.669 109.1871 110.6936 107.8954 109.1714 110.5447 110.3951 108.061 119.9767 120.8049 119.1899 121.8483 117.7694 120.3816 119.2726 126.3254 114.4019 120.467 121.015 118.5158 120.0982 119.8125 120.0858 118.3897 117.8876 123.7223 115.0982 124.4598 120.4418 122.416 115.7104 121.8727 120.3113 118.6639 121.0248 120.9756 119.8686 119.1552 118.8274 121.3561 119.816 121.6217 112.0898 126.2886 111.394 111.3655 105.0751 109.5637 109.666 109.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 20 20 14 14 14 35 35 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 12 12 7 7 11 11 5 5 25 25 2 2 5 5 8 8 26 26 8 8 27 27 9 9 19 19 9 9 16 16 1 1 11 11 10 10 28 28 12 12 30 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 14 14 20 20 20 19 19 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 16 16 16 16 18 18 18 11 18 32 33 34 4 13 7 21 22 7 21 22 13 25 13 25 2 15 2 15 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 14 26 14 26 17 27 17 27 16 19 16 19 16 28 16 28 1 18 1 18 18 30 18 30 15 29 15 29 3 4 3 4 17 31 17 31 13 29 13 29 14 31 14 179.4571 -0.3939 61.4176 -61.2278 -179.9067 -0.0079 -179.9909 -95.8695 144.4531 26.5104 81.9891 -37.6883 -155.631 178.4811 -1.8072 0.7544 -179.5339 1.0509 -179.047 178.8657 -1.2323 -178.8356 -57.7587 59.447 -60.109 60.9679 178.1736 60.0237 -178.8995 -61.6938 80.9342 -97.1055 -38.561 143.3993 -158.0707 23.8897 -178.1823 2.3713 -0.111 -179.5574 178.1819 -2.4977 0.127 179.4474 -0.0154 179.7716 -179.7196 0.0674 -179.0428 0.6153 1.0632 -179.2786 -179.7766 0.0809 -0.3165 179.541 -0.1139 179.6002 -179.4324 0.2818 -0.1482 179.7966 -179.9219 0.0229 -179.7765 0.2414 -0.0017 -179.9838 179.779 0.0575 -0.0645 -179.786 -0.423 179.6334 179.9396 -0.0039 0.0815 179.8074 -179.6346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.484474 0.000000 11.369086 6.222591 0.000000 10.293759 6.323433 2.237557 0.000000 6.745270 2.287204 4.754844 4.265459 0.000000 5.363932 2.736416 6.091714 5.207730 1.493599 0.000000 4.823307 3.555830 6.649532 5.623760 2.496767 1.536564 0.000000 3.606539 4.629853 8.026557 6.781543 3.815499 2.489553 1.506002 0.000000 7.776616 3.542091 3.637256 2.897204 1.369701 2.474624 3.196503 4.510224 0.000000 7.182616 1.212199 5.019110 5.157892 1.474104 2.551109 3.446723 4.751018 2.486497 0.000000 2.315776 4.752490 9.097670 8.021086 4.584499 3.219462 2.509573 1.394509 5.532861 5.205942 0.000000 4.148793 5.871790 8.412791 6.847967 4.671129 3.405130 2.523486 1.407385 5.043853 5.829202 2.429421 0.000000 9.058193 4.066924 2.355299 2.414035 2.399663 3.762770 4.437588 5.830064 1.390614 2.860432 6.816506 6.383487 0.000000 1.375609 6.077201 10.369592 9.141437 5.899246 4.467016 3.796829 2.411906 6.783307 6.570390 1.409738 2.779301 8.109521 0.000000 8.607647 2.401608 4.091405 4.827209 2.460042 3.834055 4.639266 6.044584 2.806970 1.447426 6.596334 7.035765 2.420150 7.975853 0.000000 9.422014 3.607993 2.732010 3.678792 2.804619 4.297977 5.038476 6.491653 2.443256 2.463431 7.272867 7.274679 1.433091 8.634762 1.359419 0.000000 3.703064 6.972649 9.772566 8.136884 5.960821 4.598889 3.804892 2.426461 6.389281 7.062759 2.806152 1.395168 7.745799 2.400851 8.331216 8.628082 0.000000 2.468772 7.082984 10.693345 9.215171 6.505909 5.056454 4.326372 2.820399 7.171773 7.404342 2.457846 2.432984 8.537665 1.400795 8.767853 9.257015 1.398847 0.000000 10.175639 5.524734 1.380375 1.213760 3.717024 4.920420 5.458823 6.771441 2.448885 4.319671 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11.094909 4.229595 2.874546 11.792596 1.107611 6.415007 6.954214 6.819188 7.316238 9.230948 4.521729 6.222754 10.727059 12.174418 4.754781 2.378843 0.000000 2.133897 8.250616 13.353233 12.140754 8.685133 7.303168 6.538955 5.138039 9.724951 9.032273 4.091796 5.186225 11.018110 2.778791 10.461259 11.342633 4.227613 2.876647 12.121801 1.107559 6.913510 7.484261 6.653131 7.218679 9.621828 4.510757 6.213395 10.893784 12.403943 4.752471 2.386039 1.809711 0.000000 2.047523 7.978426 13.560811 12.533311 8.769028 7.455961 6.962427 5.724986 9.934888 8.913655 4.426937 6.109935 11.177290 3.329106 10.331100 11.342817 5.365915 3.960072 12.389297 1.099804 6.819884 7.728047 6.957783 7.832341 9.967204 4.477014 7.198136 10.642491 12.384463 6.054187 3.681254 1.804516 1.804643 0.000000 12.342932 7.309439 0.994295 2.386438 5.633152 6.891749 7.599316 8.960267 4.409604 6.045785 10.039977 9.328505 3.241883 11.307293 5.177091 3.793924 10.675668 11.606010 1.964070 13.674873 7.644409 6.839637 7.838702 7.081720 4.588613 10.029405 8.693294 5.857037 3.414229 11.109449 12.642165 13.756323 14.069255 14.341002 0.000000 0.8296179 0.1218485 0.1081607 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9269 LenP2D= 29736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.665917852549 -934.477522368007 0.188395484542 -934.908746795498 -0.431224427491 -934.985840814205 -0.077094018707 -935.055405633038 -0.069564818833 -935.063026605595 -0.007620972557 -935.064093762950 -0.001067157355 -935.064203604383 -0.000109841433 -935.064221559489 -0.000017955107 -935.064224661654 -0.000003102164 -935.064223577783 0.000001083870 -935.064225094160 -0.000001516377 -935.064225071386 0.000000022774 -935.064225114638 -0.000000043251 -935.064225116695 -0.000000002057 -935.064225116769 -0.000000000074 -935.064225116802 -0.000000000033 -935.064225117 17 9.315223003856e+02 -5.019862857259e+03 1.735123307862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.54425910e-01 -7.67899558e-01 9.86214525e-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 8 8 8 8 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 -0.004275024 0.011041118 -0.000603947 -0.050513426 0.063809307 -0.000316518 0.026623925 0.016464731 -0.006164407 -0.026245226 -0.065891326 0.012258695 0.006020640 -0.011528768 0.004415782 0.001690428 0.011419537 0.007937825 0.002819917 0.002427324 -0.011806062 0.009646444 0.000099180 -0.006344823 -0.005436658 -0.000774078 0.001266732 0.031134424 -0.055814241 0.002242659 -0.001748992 -0.005988263 0.001456208 0.001871952 -0.003851172 0.000672127 0.001259848 -0.001435114 -0.000349140 0.007998528 0.009606799 -0.001619540 -0.007456000 0.019158975 -0.001262130 0.013939364 -0.011209520 -0.000976478 -0.001628293 -0.011968165 0.002398877 -0.004449355 -0.000192589 0.000702216 0.013529757 0.038670219 -0.007004710 0.002434589 0.013539688 -0.002052138 0.007593070 -0.008603141 -0.004994678 0.003400598 0.000650428 -0.004621418 0.000689127 -0.000127002 0.005365970 -0.000029961 -0.000713355 0.004230357 0.000969279 0.006024171 -0.000489707 -0.000117070 0.003979711 -0.001026594 0.005163640 -0.004262750 -0.000971588 0.000791502 0.001129421 -0.000153949 -0.002361744 0.000179629 0.000404156 -0.001065648 -0.003425791 0.000468791 -0.006802707 -0.001474970 0.001268649 -0.004865141 -0.004234800 0.006757345 -0.006674435 -0.005405830 -0.003592631 -0.007894462 -0.001838461 0.001631380 -0.006012892 0.000539100 0.000872688 0.065891326 0.014310890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.080286344683 -935.080304710478 -0.000018365796 -935.080304672636 0.000000037842 -935.080304770050 -0.000000097413 -935.080304791121 -0.000000021071 -935.080304794832 -0.000000003711 -935.080304795116 -0.000000000284 -935.080304795106 0.000000000010 -935.080304795104 0.000000000003 -935.080304795 9 9.306389994422e+02 -4.992690302556e+03 1.722048451495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 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 -18.815807 -18.793330 -18.768264 -18.743354 -14.083177 -10.044715 -10.012959 -9.981030 -9.966535 -9.953165 -9.952371 -9.942407 -9.939672 -9.924958 -9.921048 -9.912687 -9.911801 -9.908673 -9.903058 -9.901785 -1.019550 -0.969079 -0.962519 -0.938674 -0.900177 -0.785108 -0.776105 -0.722882 -0.713127 -0.688190 -0.673342 -0.633021 -0.630466 -0.608193 -0.577776 -0.566501 -0.547048 -0.525696 -0.499278 -0.477509 -0.469774 -0.447034 -0.439001 -0.437582 -0.435597 -0.422164 -0.417357 -0.413866 -0.402462 -0.401251 -0.398485 -0.388033 -0.374963 -0.366463 -0.359870 -0.356013 -0.350426 -0.336277 -0.333586 -0.331399 -0.318713 -0.313093 -0.308714 -0.283665 -0.279511 -0.279163 -0.274218 -0.241450 -0.225665 -0.217473 -0.209195 -0.195366 -0.094734 -0.083838 -0.041658 -0.029137 -0.002342 0.033241 0.042637 0.066663 0.076769 0.078767 0.089247 0.093801 0.098265 0.099446 0.104580 0.122977 0.126914 0.132040 0.137782 0.146286 0.149296 0.153707 0.159347 0.166784 0.169801 0.171954 0.178237 0.187502 0.191008 0.201602 0.205440 0.220971 0.222661 0.229403 0.230855 0.243568 0.248725 0.252799 0.268539 0.269783 0.282706 0.285670 0.294104 0.296845 0.298345 0.307293 0.316707 0.320785 0.326517 0.329008 0.331139 0.346445 0.349276 0.354648 0.364957 0.369063 0.378360 0.380828 0.389190 0.391802 0.401171 0.403493 0.407348 0.415100 0.420187 0.428465 0.431088 0.440397 0.449701 0.463439 0.469260 0.474500 0.483903 0.492983 0.503433 0.522732 0.533693 0.547771 0.559275 0.573505 0.585448 0.601329 0.607860 0.621732 0.627590 0.638033 0.649170 0.661221 0.661497 0.712409 0.717766 0.728620 0.735015 0.762337 0.769454 0.777923 0.790506 0.795129 0.806803 0.818528 0.831673 0.854320 0.869836 0.879610 0.892432 0.910914 0.919582 0.930406 0.939724 0.968553 0.984619 1.005793 1.024168 1.033605 1.041813 1.042967 1.051743 1.065990 1.075919 1.098717 1.101486 1.115421 1.134649 1.197110 1.214423 1.220104 1.256038 1.264619 1.304557 1.359809 1.375210 1.414931 1.479293 1.497581 1.585947 1.712079 1.724388 1.781936 22.256465 22.326307 22.446318 22.510545 22.515423 22.530510 22.545707 22.560417 22.575864 22.643852 22.663936 22.675532 22.703971 22.717484 22.779869 31.469963 41.457876 41.538328 41.557227 41.569469 29.116226 29.116490 29.117348 29.117399 22.045070 15.956984 15.957196 15.954085 15.956871 15.957727 15.958333 15.953065 15.954646 15.954090 15.955786 15.956186 15.955812 15.954809 15.954929 15.953377 2.501534 2.538601 2.306869 2.838757 2.220981 1.514708 1.595307 1.549999 1.753806 1.647538 1.652081 1.640672 1.743122 1.605837 1.605830 1.710097 1.490178 1.570588 1.328973 1.274112 1.610407 1.514151 1.493948 1.342389 1.497500 1.304457 1.841592 1.163517 1.712844 1.546823 1.428428 1.271347 1.354666 1.381305 1.312421 1.947078 1.995545 1.810737 1.189986 1.357027 1.447902 1.559191 1.447421 1.592779 2.348003 1.884423 1.474545 2.449711 1.222078 2.375379 1.820940 1.684940 1.791741 1.908653 1.411403 1.605592 2.136723 1.602187 1.903462 1.447477 1.792451 1.266581 1.197981 1.621286 1.343222 1.528816 1.552281 1.465752 1.429997 1.330297 2.204769 1.454629 1.629057 1.441831 1.329950 1.190658 1.536517 1.886681 1.503973 1.459619 1.531283 1.867325 1.429477 1.472826 1.289521 1.084568 1.140107 1.456986 1.917269 1.309537 1.415843 1.546141 1.396703 1.464625 1.806329 1.708081 1.630089 2.042498 1.731335 2.012286 1.497547 1.871699 1.721220 1.783272 1.506394 1.785496 1.786479 1.570530 1.725058 1.925403 1.956118 1.704375 1.940245 1.842267 2.185225 2.022390 2.047492 1.886752 2.054007 1.868832 2.248135 2.319841 2.043857 2.148695 2.025237 2.044358 1.860195 2.200724 2.082561 2.021621 3.228899 2.586545 2.344598 2.529636 2.920560 2.482752 2.174248 2.569767 2.193878 2.516570 2.116046 2.011610 2.330658 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94563 0.90222 0.99111 1.13946 1.29796 0.17027 0.36487 0.46717 1.13252 0.85917 0.97225 0.86540 1.14668 1.17222 1.05648 0.31414 0.35146 0.39364 1.13236 0.85939 0.95210 0.89508 0.99982 1.18139 1.26461 0.23319 0.41153 0.51376 1.13253 0.85917 0.97455 0.85896 1.28527 1.05209 1.03755 0.46053 0.22894 0.37456 1.15930 0.83090 0.83613 0.71303 0.98559 0.99548 1.07489 0.09090 0.05976 0.38074 1.17435 0.81417 0.73877 0.65024 0.75182 0.96593 0.91050 0.04499 0.22950 0.12649 1.17425 0.81414 0.72271 0.70123 0.86841 0.94414 0.86857 0.09084 0.25231 0.12740 1.17442 0.81398 0.75561 0.39440 0.89127 0.91830 0.76618 -0.16565 -0.26999 0.19317 1.17440 0.81400 0.76450 0.52732 0.90382 0.91512 0.76426 0.06793 0.16088 0.18661 1.17454 0.81405 0.79268 0.23498 0.92236 0.79948 0.77131 0.04948 0.08163 0.17232 1.17432 0.81400 0.74509 0.58452 0.89586 0.94483 0.79597 0.09965 0.22924 0.24216 1.17436 0.81408 0.74766 0.55647 0.91507 0.91543 0.79121 0.15013 0.11956 0.26048 1.17422 0.81405 0.74476 0.44839 0.89389 0.90093 0.85840 -0.11633 -0.15435 0.21567 1.17448 0.81399 0.77720 0.31272 0.87727 0.84175 0.80677 -0.08469 -0.05040 0.18999 1.17435 0.81411 0.75086 0.54754 0.88638 0.94622 0.79446 0.00348 0.15197 0.24689 1.17443 0.81399 0.76016 0.54473 0.96750 0.89730 0.73106 0.14672 -0.01676 0.20426 1.17442 0.81411 0.75451 0.53008 0.90940 0.93462 0.75814 -0.01641 0.12461 0.23067 1.17432 0.81414 0.74540 0.54353 0.93164 0.89574 0.80987 0.14624 0.03654 0.28123 1.17462 0.81389 0.80382 0.24103 0.82064 0.88380 0.74248 0.11326 0.12230 0.17460 1.17435 0.81432 0.74833 0.68672 0.70743 0.97494 0.95256 0.06844 0.22808 0.18170 0.50742 0.21049 0.51400 0.25127 0.50955 0.22988 0.51346 0.26755 0.50783 0.19933 0.50983 0.21647 0.51609 0.25004 0.50903 0.23668 0.50979 0.20941 0.51615 0.26179 0.51551 0.24106 0.51176 0.26809 0.51166 0.26739 0.51290 0.24066 0.47213 0.14167 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 O O O O 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 -0.270386 -0.263973 -0.443223 -0.264153 -0.126720 -0.406748 -0.563988 0.528319 -0.278845 0.187158 -0.525639 -0.444463 0.220372 0.340907 -0.316243 -0.223389 -0.214137 -0.378661 0.109562 -0.536863 0.282094 0.234735 0.260578 0.218991 0.292839 0.273709 0.233871 0.254283 0.280797 0.222055 0.243428 0.220149 0.220947 0.246443 0.386197 0.00000 -4.56621602e-01 -8.44170429e-01 1.92395166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1606 -2.1457 0.4890 2.4880 -79.3067 -126.1967 -119.3935 7.2288 -6.7470 1.4473 28.9923 -17.8978 -11.0946 7.2288 -6.7470 1.4473 -69.3106 -7.5930 -5.3627 -9.1936 1.5013 15.9862 11.7533 6.9341 -10.4493 3.8133 -7509.5326 -1603.0556 -252.8343 -258.2363 -254.1274 155.4853 54.5052 -46.5159 36.0426 -1915.4734 -1837.0928 -311.5688 31.4250 -67.0224 -16.0237 0 -935.0803048 4.189E-9 1.502E-5 21.555071,-13.3065419,-8.2485291,5.37442,-5.0162493,1.076044 C01 [X(C15H15N1O4)] -0.4566216 -0.8441704 0.1923952 @ -0.000002310 0.000018241 0.000004922 0.000024868 -0.000030718 0.000004403 0.000017590 0.000015431 -0.000015016 -0.000003789 -0.000014374 -0.000005244 -0.000008035 -0.000073435 0.000014272 0.000019645 0.000032206 -0.000002708 0.000004435 0.000006592 -0.000004980 0.000003313 -0.000005939 -0.000005437 0.000000828 0.000025394 -0.000002109 -0.000023827 0.000065629 -0.000016610 -0.000015899 -0.000027988 0.000014993 -0.000005868 0.000005406 -0.000002259 0.000016107 0.000021061 -0.000015032 0.000013836 0.000030004 -0.000007038 -0.000004853 -0.000003140 0.000004170 -0.000003094 -0.000022207 -0.000006198 -0.000011783 -0.000002824 0.000005505 0.000017398 -0.000027738 -0.000000161 -0.000016729 -0.000008884 0.000026686 -0.000001391 0.000017360 0.000001726 -0.000004663 0.000002992 0.000003924 -0.000004196 0.000000971 -0.000010486 -0.000005268 -0.000007487 0.000002719 -0.000003742 -0.000011021 0.000010484 -0.000007284 0.000001763 -0.000001483 -0.000000583 0.000009516 -0.000005072 0.000003878 -0.000001354 0.000000868 0.000003402 -0.000000600 -0.000005813 0.000000386 0.000004905 -0.000002353 -0.000002173 0.000001136 0.000004490 0.000000791 -0.000003451 0.000003093 -0.000004026 -0.000002597 0.000006607 -0.000004322 -0.000005569 -0.000001169 0.000002418 -0.000000912 0.000000215 0.000004940 -0.000008365 0.000000092 258.16479999999984 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242664 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10898.inp" -scrdir="/scratch/" chk=000242664-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 000242664 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000108 0.000026 0.023565 0.007852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.589100e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.9225861721 230 540 230 72 72 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 35 35 35 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 0 258.16479999999984 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215803 0.000000 11.574469 6.358815 0.000000 10.532815 6.401835 2.327674 0.000000 6.808213 2.356157 4.804934 4.247066 0.000000 5.477636 2.755070 6.138620 5.173673 1.487884 0.000000 4.917694 3.281776 6.869720 5.875775 2.519921 1.553659 0.000000 3.692260 4.357483 8.275807 7.062824 3.855159 2.529808 1.521608 0.000000 7.946520 3.610547 3.673572 2.879948 1.367146 2.482384 3.384350 4.706576 0.000000 7.048073 1.269619 5.102709 5.176157 1.458848 2.507211 3.264102 4.592448 2.479462 0.000000 2.379810 4.437945 9.289266 8.241981 4.608379 3.279585 2.540979 1.412125 5.682027 5.026524 0.000000 4.223644 5.668574 8.762565 7.233188 4.751570 3.445699 2.559316 1.421220 5.305566 5.730605 2.443677 0.000000 9.200005 4.158475 2.388866 2.438867 2.416097 3.779791 4.594886 6.005268 1.397288 2.891259 6.941018 6.639667 0.000000 1.403558 5.779943 10.591814 9.397124 5.935407 4.531919 3.847235 2.455499 6.950940 6.406636 1.416607 2.823613 8.256214 0.000000 8.483223 2.433222 4.187346 4.887249 2.449889 3.806302 4.527617 5.946786 2.802808 1.455689 6.454588 7.011556 2.449545 7.846100 0.000000 9.425732 3.674780 2.803244 3.740945 2.805130 4.292597 5.060364 6.530773 2.436715 2.489149 7.263089 7.394463 1.439573 8.641965 1.384321 0.000000 3.756875 6.762756 10.127599 8.522004 6.040331 4.646641 3.852086 2.453305 6.640779 6.965017 2.817146 1.410206 7.998457 2.437656 8.302751 8.745749 0.000000 2.496133 6.827202 10.980972 9.531723 6.559211 5.107825 4.371999 2.850804 7.375805 7.270606 2.459837 2.457906 8.733692 1.417481 8.684888 9.316110 1.414158 0.000000 10.392041 5.628337 1.406523 1.258443 3.735147 4.937201 5.690425 7.029742 2.459262 4.362897 8.097693 7.439250 1.473100 9.354438 3.820494 2.568466 8.785482 9.671248 0.000000 1.464558 7.666493 12.934732 11.779057 8.190840 6.811707 6.251745 4.907484 9.281363 8.490314 3.723021 5.133060 10.569935 2.454015 9.931489 10.852101 4.300704 2.887936 11.715766 0.000000 4.938849 2.409193 6.841693 6.052724 2.100677 1.102377 2.178955 2.764573 3.291539 2.597320 3.018246 3.865162 4.468501 4.221859 4.003862 4.740538 4.856240 5.019074 5.721568 6.290298 0.000000 5.786292 3.779607 6.197527 4.872502 2.115576 1.103958 2.200770 2.789135 2.590840 3.390224 3.687657 3.278319 3.974228 4.729819 4.541771 4.775878 4.412526 5.042414 4.886503 6.996753 1.798302 0.000000 4.965571 2.728343 7.034124 6.382203 2.729884 2.165264 1.104497 2.171356 3.769590 2.958868 2.724800 3.397197 4.774172 4.110564 4.188439 4.934591 4.576191 4.877832 6.000936 6.371786 2.490746 3.090838 0.000000 5.789809 3.996668 6.434440 5.304415 2.763786 2.183222 1.106239 2.170775 3.204303 3.688585 3.427931 2.682096 4.340818 4.608803 4.721265 4.989393 4.078458 4.879441 5.237890 7.051215 3.088417 2.540781 1.789214 0.000000 7.973987 4.467722 4.045046 2.568455 2.112375 2.656074 3.470971 4.588349 1.094723 3.453015 5.711682 4.899329 2.167507 6.861569 3.897327 3.439940 6.196800 7.080226 2.664092 9.223978 3.592848 2.329666 4.126827 3.120843 0.000000 2.553750 3.748008 9.209671 8.420349 4.457426 3.320555 2.763496 2.188475 5.685785 4.558196 1.095775 3.446724 6.837006 2.165552 5.973568 6.944545 3.912603 3.440681 8.114557 4.015528 2.814883 3.976940 2.567879 3.786098 5.917425 0.000000 5.319698 6.000091 8.212129 6.537168 4.693840 3.586457 2.768901 2.184315 4.969173 5.833060 3.437884 1.096368 6.254646 3.919942 6.980696 7.162394 2.177342 3.448743 6.873582 6.207090 4.264128 3.255106 3.711577 2.459846 4.406044 4.357477 0.000000 8.886986 2.682228 4.865633 5.868043 3.430015 4.666268 5.293775 6.663199 3.895181 2.166590 7.006909 7.825079 3.455208 8.390313 1.092986 2.169986 9.076822 9.342953 4.732273 10.342439 4.693909 5.486705 4.778367 5.571500 4.989415 6.385308 7.877743 0.000000 10.481714 4.586197 2.451323 4.051947 3.898284 5.385863 6.115359 7.600612 3.420498 3.483552 8.331059 8.449580 2.185991 9.717737 2.161662 1.093578 9.812649 10.399049 2.794606 11.915855 5.816379 5.843490 5.940626 5.987395 4.337765 7.982138 8.176076 2.525112 0.000000 4.656937 7.756713 10.640682 8.875583 6.835775 5.487682 4.731904 3.445872 7.280872 7.865170 3.913048 2.174632 8.627731 3.429286 9.157201 9.488689 1.095912 2.170464 9.274920 4.958139 5.790062 5.105894 5.521273 4.777200 6.705618 5.008464 2.505595 9.982275 10.538519 0.000000 2.789826 7.849263 12.035015 10.526605 7.626556 6.162699 5.465862 3.944659 8.430917 8.332165 3.458356 3.443998 9.798532 2.195387 9.755612 10.395456 2.175992 1.093941 10.711098 2.587320 6.024244 6.042444 5.953953 5.951376 8.097096 4.350363 4.344400 10.399458 11.480748 2.491999 0.000000 2.134290 8.053174 13.055659 11.770738 8.364950 6.933504 6.537578 5.146297 9.382322 8.792726 4.098528 5.192047 10.712386 2.780591 10.246863 11.094909 4.229595 2.874546 11.792596 1.107611 6.415006 6.954214 6.819188 7.316238 9.230948 4.521729 6.222754 10.727059 12.174418 4.754781 2.378843 0.000000 2.133898 8.250616 13.353233 12.140755 8.685134 7.303169 6.538956 5.138039 9.724952 9.032274 4.091797 5.186225 11.018111 2.778791 10.461259 11.342633 4.227614 2.876647 12.121802 1.107559 6.913511 7.484262 6.653131 7.218680 9.621828 4.510758 6.213396 10.893785 12.403943 4.752471 2.386039 1.809710 0.000000 2.047524 7.978426 13.560810 12.533311 8.769029 7.455961 6.962427 5.724986 9.934888 8.913656 4.426937 6.109935 11.177290 3.329105 10.331100 11.342817 5.365915 3.960072 12.389297 1.099804 6.819884 7.728047 6.957784 7.832341 9.967204 4.477014 7.198136 10.642491 12.384464 6.054187 3.681254 1.804516 1.804643 0.000000 12.342931 7.309438 0.994295 2.386437 5.633151 6.891748 7.599316 8.960267 4.409603 6.045784 10.039976 9.328504 3.241882 11.307294 5.177090 3.793924 10.675668 11.606010 1.964069 13.674873 7.644409 6.839636 7.838701 7.081720 4.588613 10.029404 8.693294 5.857036 3.414229 11.109449 12.642165 13.756322 14.069255 14.341002 0.000000 C15H15NO4 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 0 258.16479999999984 AuxInfo=1/0/N:20,17,12,18,16,15,7,6,11,9,8,13,14,10,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:35OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s2s5;s8;s8;s9;s1s11;s10;s13s15;s12;s14s17;s3s4s13;s1;s6;s6;s7;s7;s9;s11;s12;s15;s16;s17;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8296179 0.1218485 0.1081607 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= 11325 NPrTT= 58435 LenC2= 9269 LenP2D= 29736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.685150635800 -934.012460157821 0.672690477979 -934.571518415483 -0.559058257662 -932.858074531722 1.713443883761 -935.023570892499 -2.165496360777 -935.040431481950 -0.016860589451 -935.078378831937 -0.037947349987 -935.079902255642 -0.001523423705 -935.080247324056 -0.000345068414 -935.080323332632 -0.000076008576 -935.080334449629 -0.000011116997 -935.080297202413 0.000037247216 -935.080292108288 0.000005094125 -935.080297930277 -0.000005821989 -935.080298034384 -0.000000104107 -935.080298085615 -0.000000051231 -935.080298094345 -0.000000008729 -935.080298094812 -0.000000000468 -935.080298094827 -0.000000000015 -935.080298094825 0.000000000003 -935.080298095 20 9.306390561150e+02 -4.992690414176e+03 1.722048473794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036475. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.04D+02 1.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.35D+02 4.08D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.99D-01 8.17D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.26D-04 2.29D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 8.67D-08 3.12D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.06D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.44D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.027 23.172 196.929 -16.021 5.542 91.282 491.930 81.732 452.181 -38.275 21.401 145.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.700S 2018-01-16T22:15:36.000+01:00 -18.81580 -18.79333 -18.76826 -18.74336 -14.08318 -10.04471 -10.01296 -9.98103 -9.96654 -9.95316 -9.95237 -9.94240 -9.93967 -9.92496 -9.92105 -9.91269 -9.91180 -9.90868 -9.90306 -9.90179 -1.01955 -0.96908 -0.96252 -0.93867 -0.90018 -0.78511 -0.77611 -0.72288 -0.71313 -0.68819 -0.67334 -0.63302 -0.63047 -0.60819 -0.57778 -0.56650 -0.54705 -0.52570 -0.49928 -0.47751 -0.46977 -0.44703 -0.43900 -0.43758 -0.43560 -0.42216 -0.41736 -0.41387 -0.40246 -0.40125 -0.39848 -0.38803 -0.37496 -0.36646 -0.35987 -0.35601 -0.35043 -0.33628 -0.33359 -0.33140 -0.31871 -0.31309 -0.30871 -0.28367 -0.27951 -0.27916 -0.27422 -0.24145 -0.22567 -0.21748 -0.20920 -0.19537 -0.09473 -0.08384 -0.04166 -0.02914 -0.00234 0.03324 0.04264 0.06666 0.07677 0.07877 0.08925 0.09380 0.09826 0.09945 0.10458 0.12298 0.12691 0.13204 0.13779 0.14629 0.14930 0.15371 0.15935 0.16679 0.16981 0.17196 0.17824 0.18750 0.19101 0.20161 0.20544 0.22098 0.22267 0.22941 0.23085 0.24357 0.24874 0.25282 0.26854 0.26980 0.28271 0.28567 0.29410 0.29684 0.29834 0.30729 0.31671 0.32079 0.32652 0.32901 0.33114 0.34645 0.34929 0.35465 0.36495 0.36907 0.37836 0.38084 0.38920 0.39182 0.40118 0.40349 0.40737 0.41510 0.42019 0.42847 0.43109 0.44040 0.44970 0.46343 0.46925 0.47452 0.48389 0.49299 0.50343 0.52273 0.53370 0.54777 0.55928 0.57351 0.58541 0.60133 0.60787 0.62172 0.62759 0.63803 0.64918 0.66122 0.66149 0.71240 0.71776 0.72861 0.73500 0.76233 0.76945 0.77792 0.79050 0.79513 0.80681 0.81853 0.83167 0.85432 0.86984 0.87961 0.89244 0.91092 0.91959 0.93040 0.93973 0.96856 0.98462 1.00579 1.02419 1.03361 1.04182 1.04297 1.05175 1.06600 1.07592 1.09881 1.10149 1.11543 1.13465 1.19711 1.21443 1.22011 1.25604 1.26461 1.30456 1.35982 1.37522 1.41493 1.47930 1.49759 1.58594 1.71208 1.72438 1.78195 22.25646 22.32630 22.44631 22.51055 22.51542 22.53051 22.54570 22.56042 22.57586 22.64385 22.66394 22.67553 22.70397 22.71748 22.77987 31.46996 41.45788 41.53833 41.55723 41.56947 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 O O O O 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 -0.270381 -0.263952 -0.443239 -0.264162 -0.126729 -0.406671 -0.563966 0.528394 -0.278807 0.187122 -0.525610 -0.444540 0.220359 0.340856 -0.316258 -0.223394 -0.214137 -0.378675 0.109588 -0.536841 0.282066 0.234726 0.260561 0.218975 0.292826 0.273714 0.233887 0.254274 0.280804 0.222053 0.243438 0.220145 0.220943 0.246436 0.386196 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 O O O O N C C C C C C C C C C C C C C C -0.270381 -0.263952 -0.057043 -0.264162 -0.126729 0.110122 -0.084430 0.528394 0.014019 0.187122 -0.251897 -0.210653 0.220359 0.340856 -0.061984 0.057410 0.007915 -0.135237 0.109588 0.150684 0.00000 4.41296403e-01 -8.61852461e-01 -1.43477713e-01 2.86026923e+02 2.31718046e+01 1.96928643e+02 -1.60210288e+01 5.54190784e+00 9.12818177e+01 -8.3791 -3.4937 -0.0010 -0.0009 -0.0007 5.5207 16.0772 20.4879 40.6479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0343 20.4280 40.6309 54.1148 67.9902 94.8925 102.7659 111.6279 166.4931 199.9425 206.1173 216.5968 253.8305 265.6010 307.9492 316.8621 332.7045 357.8744 416.5270 436.4272 449.8192 461.6935 506.3192 518.9234 546.3227 557.0275 573.0061 584.8335 596.4121 629.7656 689.7890 701.0576 701.8086 731.2151 741.6050 753.3652 783.9908 801.0941 843.4135 873.6784 888.8225 898.7587 916.4670 939.7376 966.3770 980.5289 995.1547 995.5945 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