Gaussian 09 GINC-KIMIK2031 CBGUSER 000103069 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2284999999998 0 1 AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3137.inp" -scrdir="/scratch/" chk=000103069.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103069 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 21 22 2 4 5 15 34 20 11 13 24 10 20 27 12 20 28 21 32 33 12 14 14 16 17 15 18 23 19 17 25 26 22 29 21 30 22 31 1.6336 1.454 1.4532 1.7513 0.9861 1.2226 1.4133 1.4064 1.0157 1.3948 1.4236 1.0125 1.3949 1.4236 1.0125 1.4103 1.0113 1.0113 1.3917 1.3765 1.3985 1.4123 1.3765 1.398 1.3978 1.0838 1.3948 1.3984 1.0881 1.0833 1.3948 1.0868 1.395 1.0867 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 11 11 13 10 10 20 12 12 20 21 21 32 7 7 12 6 6 14 8 8 10 6 6 15 10 10 11 1 1 13 11 11 17 12 12 16 13 13 22 15 15 21 3 3 7 9 9 19 18 18 21 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 34 13 24 24 20 27 27 20 28 28 32 33 33 12 14 14 14 16 16 10 17 17 15 18 18 11 23 23 13 19 19 17 25 25 16 26 26 22 29 29 21 30 30 7 8 8 19 22 22 21 31 31 107.1016 108.2291 105.0472 120.8653 107.8041 106.7521 115.4145 132.5362 113.3202 114.0725 108.6441 124.9722 126.3837 108.6432 124.969 126.3878 120.0259 120.0638 119.9103 108.4076 129.4404 122.1521 119.5539 119.36 121.0861 108.4012 129.4436 122.1552 121.2768 119.1459 119.5772 116.7554 120.509 122.7215 121.1614 118.6272 120.2114 121.1044 120.0047 118.8909 116.7469 122.1108 121.1422 120.2113 121.6117 118.1587 119.998 121.2272 118.7746 127.1103 126.9858 105.9039 120.0153 119.9893 119.9954 120.0066 119.3146 120.6779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 4 5 15 2 2 4 4 5 5 13 13 24 24 11 11 24 24 20 20 27 27 10 10 27 27 20 20 28 28 12 12 28 28 32 32 33 33 7 7 14 14 7 7 12 12 6 6 16 16 6 6 14 14 8 8 10 10 6 6 18 18 6 6 15 15 1 1 13 13 11 11 25 25 13 13 29 29 15 15 30 30 9 9 19 19 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 2 2 2 15 15 15 15 15 15 11 11 11 11 13 13 13 13 10 10 10 10 20 20 20 20 12 12 12 12 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 22 22 22 22 34 34 34 13 19 13 19 13 19 14 16 14 16 15 18 15 18 12 14 12 14 3 8 3 8 10 17 10 17 3 7 3 7 19 22 19 22 8 17 8 17 11 23 11 23 10 23 10 23 17 25 17 25 16 26 16 26 1 19 1 19 22 29 22 29 21 30 21 30 12 26 12 26 21 31 21 31 9 22 9 22 18 31 18 31 -52.8768 175.3299 61.5781 70.0458 -110.007 -175.9904 3.9568 -44.7383 135.2089 -30.0161 149.9447 153.3001 -26.7391 150.0796 -29.9417 -33.2558 146.7229 -0.0011 179.9995 -179.9787 0.0219 -179.9332 0.0009 0.044 179.9781 -0.0002 -179.9988 179.9868 -0.0117 179.9338 -0.0004 -0.053 -179.9872 -179.9601 0.0422 -0.0501 179.9522 0.0008 179.9995 -179.9997 -0.001 -179.9961 1.3324 0.0045 -178.667 179.9543 -1.4061 -0.0057 178.6338 -179.9565 -0.0257 0.0036 179.9344 179.9971 0.0168 -0.0013 -179.9815 -0.0689 179.9847 179.9525 0.0061 -179.9852 -1.5652 -0.0061 178.4139 -179.9513 0.1949 -0.0036 -179.8574 0.0 179.9804 -179.9315 0.0489 0.0036 179.6642 -178.4702 1.1904 -179.9966 0.0011 -0.1393 179.8584 179.9966 0.3407 -0.0011 -179.657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10770 LenP2D= 34113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.21D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00458 0.01035 0.01435 0.01512 0.01526 0.01562 0.01578 0.01599 0.01722 0.01883 0.01965 0.01978 0.02027 0.02057 0.02076 0.02102 0.02131 0.02148 0.02159 0.02160 0.02173 0.02236 0.02256 0.02276 0.02290 0.02542 0.03000 0.04393 0.07725 0.10437 0.13254 0.14905 0.15247 0.15929 0.15991 0.15994 0.15998 0.15999 0.16000 0.16003 0.16028 0.16113 0.17260 0.17646 0.18035 0.21707 0.21959 0.22426 0.22882 0.23272 0.23595 0.24003 0.24165 0.24610 0.24839 0.24998 0.25003 0.26142 0.28593 0.32057 0.35040 0.35160 0.35199 0.35341 0.35604 0.35832 0.37097 0.39014 0.39539 0.41374 0.42449 0.42971 0.43745 0.43981 0.44137 0.44563 0.45337 0.45510 0.45553 0.45700 0.45743 0.45761 0.45882 0.46158 0.46412 0.46497 0.46897 0.48365 0.48802 0.49010 0.50690 0.54828 0.68188 0.91450 0.93345 RFO step: Lambda=-1.45468078D-07. 1 2 3 0.00221223 0.00000359 0.00000000 0.00000139 0.00000031 0.00000031 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 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 D81 D82 D83 D84 D85 3.61575 3.05721 3.05533 3.53221 1.88862 2.37628 2.67334 2.64795 1.94806 2.65725 2.68245 1.92216 2.66317 2.67350 1.92181 2.63526 1.91871 1.91902 2.70233 2.64943 2.69390 2.69450 2.65254 2.68528 2.70047 2.06602 2.65701 2.67086 2.07010 2.06818 2.64799 2.06684 2.67977 2.06983 2.70135 2.07238 1.92084 1.84174 1.68087 2.07378 1.91447 1.98817 1.86839 2.22134 2.05123 2.00987 1.94529 2.21748 2.12030 1.94332 2.21721 2.12263 2.10788 2.11251 2.06274 1.85883 2.29522 2.12902 2.12660 2.05803 2.09773 1.86178 2.31929 2.10205 2.12823 2.15661 1.99453 2.05369 2.12002 2.10839 2.09669 1.99778 2.18831 2.12261 2.07605 2.08451 2.06101 2.12246 2.09966 2.12962 2.06648 2.08578 2.07262 2.08855 2.12189 2.23053 2.23710 1.81555 2.11585 2.11367 2.05365 2.12629 2.07544 2.08095 1.19202 -1.06549 -3.10750 0.93676 -2.23377 2.92564 -0.24490 -0.98474 2.12791 -0.47463 2.71053 2.71082 -0.38722 2.70809 -0.53270 -0.47646 2.56593 -0.00203 -3.12748 3.12269 -0.00276 -3.14155 -0.00114 0.01583 -3.12694 -0.00535 3.12364 -3.13926 -0.01027 -3.13876 0.00402 -0.00437 3.13841 -3.13048 0.00510 0.02257 -3.12503 0.00438 -3.12650 3.13173 0.00084 3.13885 0.04674 0.01551 -3.07660 -3.11159 -0.01913 -0.01453 3.07793 3.09620 -0.05057 -0.00259 3.13384 3.13761 0.00666 -0.01799 3.13425 -0.17730 2.99660 3.05495 -0.05433 -3.03153 0.05482 0.01773 3.10408 -3.05764 0.06736 0.05325 -3.10494 0.01891 -3.13319 -3.11749 0.01360 0.01778 3.12507 -3.06797 0.03932 3.12269 -0.01309 -0.00198 -3.13776 3.12705 0.01987 -0.02035 -3.12753 -0.00005 0.00009 0.00012 -0.00013 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00016 0.00012 0.00013 0.00001 -0.00007 -0.00011 0.00010 0.00005 0.00004 0.00005 0.00000 0.00008 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00013 0.00008 0.00002 0.00009 0.00005 -0.00002 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0.00012 0.00018 -0.00002 0.00003 -0.00026 -0.00015 -0.00006 0.00006 0.00004 0.00022 0.00013 0.00030 -0.00014 -0.00018 -0.00023 -0.00027 -0.00002 0.00016 -0.00019 -0.00001 0.00003 -0.00008 -0.00003 -0.00014 0.00005 0.00002 0.00009 0.00006 -0.00001 -0.00002 -0.00020 -0.00020 0.00008 0.00011 0.00008 0.00011 -0.00012 0.00004 0.00013 -0.00040 0.00001 0.00004 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00008 0.00002 0.00006 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00005 -0.00021 0.00024 0.00015 0.00002 -0.00014 -0.00019 0.00018 -0.00013 -0.00002 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00006 0.00014 -0.00009 -0.00005 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00009 0.00009 -0.00001 0.00009 -0.00009 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 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-0.00004 0.00037 0.00053 0.00017 0.00033 0.00046 0.00004 0.00009 -0.00033 -0.00003 0.00012 0.00017 0.00033 -0.00009 -0.00018 -0.00030 -0.00038 0.00006 0.00023 -0.00009 0.00009 -0.00024 0.00017 -0.00040 0.00002 0.00004 -0.00009 0.00013 0.00000 0.00001 -0.00020 -0.00017 -0.00037 0.00001 0.00015 0.00022 0.00035 3.61568 3.05741 3.05558 3.53193 1.88863 2.37625 2.67319 2.64800 1.94812 2.65727 2.68251 1.92215 2.66324 2.67348 1.92180 2.63526 1.91872 1.91903 2.70218 2.64953 2.69386 2.69467 2.65260 2.68532 2.70045 2.06601 2.65704 2.67078 2.07012 2.06819 2.64801 2.06684 2.67979 2.06983 2.70135 2.07238 1.92068 1.84161 1.68115 2.07402 1.91449 1.98792 1.86824 2.22167 2.05108 2.00976 1.94531 2.21742 2.12032 1.94332 2.21714 2.12270 2.10788 2.11250 2.06275 1.85883 2.29514 2.12911 2.12697 2.05775 2.09764 1.86181 2.31929 2.10202 2.12823 2.15652 1.99459 2.05367 2.11985 2.10858 2.09675 1.99783 2.18820 2.12268 2.07596 2.08454 2.06100 2.12245 2.09969 2.12965 2.06647 2.08576 2.07268 2.08857 2.12181 2.23053 2.23716 1.81550 2.11582 2.11368 2.05368 2.12624 2.07547 2.08098 1.19368 -1.06393 -3.10574 0.93711 -2.23357 2.92594 -0.24474 -0.98432 2.12819 -0.47066 2.71429 2.71252 -0.38571 2.70594 -0.53508 -0.47640 2.56577 -0.00152 -3.12751 3.12285 -0.00314 3.14126 -0.00134 0.01579 -3.12681 -0.00483 3.12382 -3.13895 -0.01030 -3.13879 0.00382 -0.00420 3.13840 -3.13008 0.00571 0.02264 -3.12475 0.00377 -3.12683 3.13158 0.00099 3.13925 0.04723 0.01529 -3.07672 -3.11173 -0.01937 -0.01447 3.07788 3.09657 -0.05003 -0.00242 3.13417 3.13807 0.00670 -0.01790 3.13392 -0.17734 2.99673 3.05512 -0.05400 -3.03162 0.05464 0.01744 3.10369 -3.05757 0.06760 0.05317 -3.10485 0.01867 -3.13301 -3.11789 0.01361 0.01783 3.12498 -3.06784 0.03931 3.12269 -0.01329 -0.00215 -3.13814 3.12706 0.02002 -0.02013 -3.12718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.008388 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.732351e-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 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 21 22 2 4 5 15 34 20 11 13 24 10 20 27 12 20 28 21 32 33 12 14 14 16 17 15 18 23 19 17 25 26 22 29 21 30 22 31 1.9134 1.6178 1.6168 1.8692 0.9994 1.2575 1.4147 1.4012 1.0309 1.4062 1.4195 1.0172 1.4093 1.4148 1.017 1.3945 1.0153 1.0155 1.43 1.402 1.4255 1.4259 1.4037 1.421 1.429 1.0933 1.406 1.4134 1.0955 1.0944 1.4013 1.0937 1.4181 1.0953 1.4295 1.0967 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 11 11 13 10 10 20 12 12 20 21 21 32 7 7 12 6 6 14 8 8 10 6 6 15 10 10 11 1 1 13 11 11 17 12 12 16 13 13 22 15 15 21 3 3 7 9 9 19 18 18 21 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 34 13 24 24 20 27 27 20 28 28 32 33 33 12 14 14 14 16 16 10 17 17 15 18 18 11 23 23 13 19 19 17 25 25 16 26 26 22 29 29 21 30 30 7 8 8 19 22 22 21 31 31 110.0558 105.5239 96.3069 118.8189 109.6913 113.9137 107.0511 127.2734 117.5266 115.157 111.4567 127.0522 121.484 111.3438 127.037 121.6177 120.7727 121.0381 118.1861 106.5031 131.5066 121.984 121.8455 117.9164 120.1909 106.6721 132.8854 120.4389 121.9389 123.5644 114.2781 117.6678 121.4684 120.8021 120.1316 114.4643 125.3809 121.6169 118.9487 119.4338 118.0872 121.608 120.3019 122.0182 118.4006 119.5063 118.7524 119.6652 121.5754 127.7999 128.1766 104.0235 121.2294 121.1041 117.6657 121.8277 118.9141 119.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 4 5 15 2 2 4 4 5 5 13 13 24 24 11 11 24 24 20 20 27 27 10 10 27 27 20 20 28 28 12 12 28 28 32 32 33 33 7 7 14 14 7 7 12 12 6 6 16 16 6 6 14 14 8 8 10 10 6 6 18 18 6 6 15 15 1 1 13 13 11 11 25 25 13 13 29 29 15 15 30 30 9 9 19 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 2 2 2 15 15 15 15 15 15 11 11 11 11 13 13 13 13 10 10 10 10 20 20 20 20 12 12 12 12 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 22 22 22 34 34 34 13 19 13 19 13 19 14 16 14 16 15 18 15 18 12 14 12 14 3 8 3 8 10 17 10 17 3 7 3 7 19 22 19 22 8 17 8 17 11 23 11 23 10 23 10 23 17 25 17 25 16 26 16 26 1 19 1 19 22 29 22 29 21 30 21 30 12 26 12 26 21 31 21 31 9 22 9 22 18 31 18 68.2979 -61.0478 -178.0465 53.6726 -127.9859 167.6269 -14.0316 -56.4215 121.92 -27.1941 155.3017 155.3183 -22.1858 155.1623 -30.5216 -27.2992 147.0169 -0.1165 -179.1916 178.9168 -0.1584 180.0025 -0.0653 0.9073 -179.1605 -0.3067 178.9713 -179.8662 -0.5882 -179.8376 0.2305 -0.2506 179.8175 -179.3635 0.292 1.2933 -179.0512 0.2512 -179.1351 179.4347 0.0483 179.8431 2.6782 0.8886 -176.2763 -178.2811 -1.0963 -0.8327 176.3521 177.3989 -2.8973 -0.1482 179.5556 179.7715 0.3818 -1.0308 179.5795 -10.1588 171.6928 175.0355 -3.1129 -173.6937 3.1407 1.0161 177.8505 -175.1897 3.8596 3.051 -177.8997 1.0835 -179.5184 -178.6189 0.7792 1.0189 179.0531 -175.7815 2.2527 178.9167 -0.7502 -0.1136 -179.7806 179.1666 1.1384 -1.1661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2284999999998 AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633618 0.000000 9.776508 10.308614 0.000000 1.453986 2.485910 11.040063 0.000000 1.453175 2.503125 8.872444 2.528579 0.000000 3.048769 3.297858 7.137295 4.447309 2.847432 0.000000 7.506249 8.132691 2.370947 8.743256 6.699236 4.925317 0.000000 8.315381 8.557057 2.369747 9.693775 7.439909 5.533302 2.272436 0.000000 5.136972 5.963427 10.831553 5.059874 6.098215 5.612228 8.550115 10.102424 0.000000 6.388905 6.864257 3.474398 7.706686 5.620950 3.662967 1.394824 2.260080 7.916963 0.000000 4.333165 4.564829 5.809948 5.742058 3.790934 1.413346 3.711430 4.121214 6.639106 2.362985 0.000000 6.975485 7.173193 3.473957 8.374043 6.165061 4.160659 2.260131 1.394872 8.967155 1.391668 2.747563 0.000000 2.748597 3.321813 7.864662 3.895271 3.061811 1.406403 5.542225 6.538078 4.206010 4.466028 2.581309 5.226129 0.000000 5.099298 5.660677 4.787541 6.395759 4.461103 2.429650 2.505914 3.573717 6.662564 1.376477 1.398500 2.422864 3.114045 0.000000 1.751251 2.687199 9.065582 2.595781 2.577910 2.444125 6.716326 7.781275 3.705207 5.683913 3.768660 6.462312 1.397959 4.311545 0.000000 5.170402 5.023955 5.809528 6.622949 4.569462 2.439170 4.121067 3.711343 7.878675 2.747452 1.412321 2.362824 3.760337 2.447462 4.878385 0.000000 6.488101 6.398882 4.786928 7.933195 5.750306 3.727795 3.573825 2.506050 8.988271 2.422957 2.447573 1.376542 4.982006 2.856800 6.164245 1.398373 0.000000 4.041202 4.587018 7.620297 5.008502 4.404099 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4.531086 8.408812 9.462114 4.070357 3.371256 10.186711 2.103438 2.675675 6.299574 6.837142 8.688690 10.432327 8.522544 11.386476 4.768250 3.738338 2.480619 0.000000 5.276672 6.443190 11.912829 4.949573 6.399512 6.288378 9.569094 11.078535 1.015503 8.848089 7.393169 9.911045 4.915605 7.525935 4.067888 8.631092 9.826544 4.574245 2.675455 10.936002 2.106247 3.382655 6.788722 6.629651 8.768171 10.767793 9.315319 12.018006 5.516078 2.523689 3.708326 1.742468 0.000000 2.404429 0.999415 10.463133 3.126173 2.977217 3.655057 8.367354 8.531147 7.136368 7.039926 4.729852 7.161938 4.124324 5.950817 3.705320 4.905650 6.210897 5.489547 4.756674 9.228281 5.984034 6.262679 6.194096 2.696966 4.271529 6.629141 8.820149 9.104147 6.109344 4.852805 7.316129 8.017203 7.238410 0.000000 0.4639727 0.1249062 0.1069317 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10668 LenP2D= 33622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.28354552972 -1418.50326539886 -0.219719869146 -1418.70355282220 -0.200287423334 -1415.72535907030 2.978193751900 -1418.55445060174 -2.829091531442 -1418.92294104560 -0.368490443861 -1418.98189062632 -0.058949580714 -1418.99492139134 -0.013030765023 -1418.99716109481 -0.002239703472 -1418.99742417786 -0.000263083050 -1418.99744168349 -0.000017505628 -1418.99744464270 -0.000002959210 -1418.99751606046 -0.000071417765 -1418.99751618576 -0.000000125296 -1418.99751632961 -0.000000143851 -1418.99751654584 -0.000000216234 -1418.99751658839 -0.000000042544 -1418.99751658964 -0.000000001251 -1418.99751658984 -0.000000000201 -1418.99751658991 -0.000000000068 -1418.99751658988 0.000000000022 -1418.99751659 21 1.415598819914e+03 -7.143610612715e+03 2.402644664223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53661551e+00 -1.56948694e+00 -2.08276524e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013677242 -0.073515469 -0.044896037 0.009990041 0.051377019 -0.075554494 0.041783463 -0.022071927 0.016679886 -0.156822352 0.000792981 0.068602987 0.126222160 0.067744716 0.083247453 -0.006860362 0.018187013 -0.011351385 0.005897158 0.013196225 -0.010608396 -0.009495511 -0.012789082 0.009817500 0.008110410 0.009431811 -0.000898244 -0.005606238 -0.016970974 0.012422453 -0.021918295 -0.006630641 -0.004024704 0.022194997 0.011342360 -0.009738947 0.040475975 0.013660130 -0.000334305 -0.004414313 -0.007922762 0.004919403 -0.002842750 -0.037324350 -0.019766607 -0.006820471 0.007844522 -0.005428430 -0.007900130 0.009395227 -0.004527544 -0.003971760 -0.021824089 -0.002078210 -0.011111450 0.004943119 0.002023452 -0.016596448 0.011524563 -0.008706528 -0.028205143 -0.024796888 0.005597673 0.018074163 -0.001028544 -0.006149957 -0.006338903 -0.002310894 0.002882040 -0.000085031 0.008350162 0.000661879 -0.004367192 0.002322247 -0.002645378 0.003560839 0.005004388 -0.003736827 0.006100676 -0.003407840 0.003081775 0.006640804 -0.003035729 0.002480479 0.005242070 0.003765367 -0.000969529 -0.004228562 0.005164792 0.002880423 -0.000093188 -0.005832341 -0.001982683 -0.001428198 -0.003424291 -0.000114112 -0.003644816 -0.001775521 0.001104156 -0.005218883 0.000614699 -0.002889240 0.156822352 0.029016554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1419.09083674877 -1419.09093887053 -0.000102121766 -1419.09093135906 0.000007511469 -1419.09093964650 -0.000008287434 -1419.09104439402 -0.000104747522 -1419.09104338666 0.000001007355 -1419.09104456918 -0.000001182514 -1419.09104468639 -0.000000117209 -1419.09104492324 -0.000000236851 -1419.09104492960 -0.000000006366 -1419.09104493055 -0.000000000950 -1419.09104493067 -0.000000000113 -1419.09104493075 -0.000000000080 -1419.09104493 13 1.413341359887e+03 -7.039944389055e+03 2.352616963904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320936 -18.804692 -18.789811 -18.787742 -18.738981 -14.051130 -14.050357 -14.032579 -14.026789 -10.033887 -9.977915 -9.975839 -9.970310 -9.964193 -9.960840 -9.958121 -9.934358 -9.931148 -9.930512 -9.923627 -9.918740 -9.913735 -7.911519 -5.931203 -5.929979 -5.928736 -1.003728 -0.976589 -0.919785 -0.911541 -0.902603 -0.884250 -0.861528 -0.837676 -0.798027 -0.772380 -0.727184 -0.701316 -0.691459 -0.668878 -0.647648 -0.612691 -0.593599 -0.581901 -0.568976 -0.556884 -0.521471 -0.509994 -0.500239 -0.492911 -0.486569 -0.474931 -0.465201 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97848 1.00450 1.15786 0.58614 1.79629 1.79781 1.79556 0.20811 0.20961 0.20965 0.70146 0.70233 0.67387 0.28785 0.53696 0.43498 1.13261 0.85927 0.95888 0.95684 1.26694 1.01388 1.06471 0.56706 0.31508 0.46232 1.13252 0.85920 0.97497 0.84270 1.08966 1.16229 1.13042 0.27652 0.38336 0.38845 1.13288 0.85885 0.98485 1.01126 0.82211 1.21932 1.21492 0.28058 0.49549 0.48332 1.13290 0.85885 0.98508 1.01501 1.09625 1.17766 0.97684 0.42041 0.47314 0.35209 1.15902 0.83120 0.80797 0.77504 0.95103 1.00204 1.19053 0.12980 0.20495 0.47611 1.15910 0.83115 0.82101 0.74537 0.95911 1.06513 1.10667 0.10800 0.29818 0.36313 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AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000103069 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H12N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4540.inp" -scrdir="/scratch/" chk=000103069-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 000103069 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000195 0.000043 0.016112 0.003865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.992542e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.8950430408 252 588 252 83 83 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 34 34 34 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 0 308.2284999999998 AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.913375 0.000000 9.986050 9.939348 0.000000 1.617804 2.898515 11.555839 0.000000 1.616812 2.816205 9.333723 2.784441 0.000000 3.139503 2.855459 7.284593 4.665564 3.393366 0.000000 7.680335 7.762068 2.405044 9.224916 7.141716 5.026656 0.000000 8.470708 8.074207 2.404564 10.082264 7.921205 5.615689 2.233778 0.000000 5.207246 6.262577 11.042863 5.191295 6.276869 5.702796 8.725266 10.251489 0.000000 6.533114 6.438982 3.551802 8.111061 6.092152 3.733399 1.406155 2.277581 8.039375 0.000000 4.429966 4.068644 5.944290 6.007090 4.324092 1.414669 3.786413 4.201954 6.703305 2.419496 0.000000 7.128612 6.677761 3.551306 8.737559 6.677341 4.234647 2.272578 1.409289 9.119522 1.430009 2.821916 0.000000 2.859999 3.187015 7.927060 4.155648 3.488476 1.401236 5.557910 6.551840 4.307274 4.448562 2.523048 5.242011 0.000000 5.223974 5.266139 4.890601 6.774125 4.931321 2.482256 2.560453 3.617764 6.755873 1.402018 1.425548 2.476792 3.066046 0.000000 1.869163 2.817897 9.197791 2.854629 2.925392 2.467660 6.808940 7.859487 3.717332 5.740008 3.774065 6.541395 1.420987 4.341855 0.000000 5.262696 4.431489 5.934356 6.824970 5.109114 2.433756 4.173319 3.790244 7.960054 2.793687 1.425870 2.415767 3.738102 2.471772 4.899715 0.000000 6.587987 5.808495 4.900665 8.174533 6.255381 3.744479 3.605506 2.578524 9.097393 2.459475 2.478636 1.403663 4.969929 2.883831 6.200530 1.413357 0.000000 4.146090 4.520140 7.692551 5.241407 4.795248 2.493938 5.354977 6.594417 3.745869 4.457286 3.109077 5.416853 1.429025 3.189019 2.393985 4.364382 5.394601 0.000000 2.765397 3.915987 10.140074 3.025714 3.933837 3.779495 7.737167 8.985787 2.450749 6.794887 5.016804 7.714769 2.511930 5.400158 1.406030 6.199150 7.470377 2.827761 0.000000 8.810218 8.698598 1.257471 10.392772 8.212174 6.056174 1.419494 1.414753 10.082123 2.335063 4.699729 2.332158 6.760940 3.710791 8.047194 4.687101 3.714225 6.612573 9.045153 0.000000 4.104633 5.068860 9.942494 4.432965 5.141109 4.309006 7.582430 8.999349 1.394518 6.790247 5.329939 7.819092 2.912856 5.466427 2.430234 6.583391 7.742946 2.473801 1.418072 8.919990 0.000000 4.622692 5.286307 8.741737 5.351352 5.462393 3.770323 6.435152 7.858475 2.459217 5.699937 4.501859 6.746093 2.475673 4.471478 2.758387 5.760704 6.786765 1.401256 2.436557 7.742650 1.429493 0.000000 5.034754 5.449607 5.311354 6.488666 4.765493 2.744488 2.907483 4.456803 6.015964 2.182036 2.196279 3.471606 2.830419 1.093290 3.971804 3.466125 3.975887 2.745416 4.845620 4.253743 4.799403 3.837256 0.000000 2.754188 1.973337 8.009888 4.248963 3.094911 1.030870 5.841360 6.167813 6.163296 4.495744 2.100465 4.764206 2.062586 3.361659 2.653161 2.614740 4.010558 3.326710 4.020365 6.764009 4.794549 4.483245 3.713788 0.000000 5.092576 3.902531 6.959306 6.565924 5.095505 2.635173 5.267087 4.723858 8.170653 3.888936 2.178346 3.410482 3.973937 3.456035 4.956661 1.095452 2.172391 4.773395 6.276470 5.724807 6.798338 6.119741 4.362476 2.402029 0.000000 7.328770 6.341215 5.342411 8.883721 6.996884 4.613644 4.457715 2.938058 10.055464 3.462148 3.467346 2.185940 5.897906 3.978183 7.079793 2.180892 1.094435 6.371712 8.375671 4.272785 8.696710 7.762680 5.070057 4.706827 2.503936 0.000000 7.866631 8.172265 2.724393 9.346245 7.322145 5.417238 1.017162 3.205888 8.468187 2.176121 4.333548 3.262889 5.721511 2.957769 6.894107 4.957051 4.549672 5.374994 7.684107 2.134882 7.422997 6.290692 2.925434 6.305971 6.049502 5.447083 0.000000 9.247047 8.711906 2.727884 10.862153 8.681862 6.396927 3.206972 1.016977 11.193034 3.267251 4.989920 2.178733 7.415264 4.564368 8.719598 4.345953 2.984976 7.501104 9.882902 2.131741 9.927567 8.785777 5.448201 6.854766 5.147603 2.970320 4.139534 0.000000 5.028112 5.163508 6.864911 6.237207 5.522087 2.732304 4.617750 5.807356 4.617571 3.781147 2.846445 4.715452 2.173739 2.713647 3.393043 3.993077 4.820061 1.093725 3.920187 5.808350 3.455966 2.160882 2.438643 3.664259 4.546496 5.796358 4.689447 6.700832 0.000000 2.824823 4.157143 11.125693 2.474201 4.063887 4.631605 8.720754 9.955225 2.726963 7.772535 5.931905 8.668673 3.482785 6.372593 2.168189 7.059630 8.367383 3.922256 1.095307 10.030018 2.199369 3.447792 5.816400 4.701482 7.047798 9.239811 8.655271 10.842988 5.014623 0.000000 5.719096 6.330224 8.784844 6.407859 6.520895 4.646301 6.596509 8.108441 2.695922 6.031692 5.173596 7.114665 3.456439 4.955972 3.854936 6.394738 7.287390 2.156884 3.432105 7.877836 2.185660 1.096656 4.296094 5.424930 6.828252 8.262701 6.364567 9.033955 2.470466 4.363850 0.000000 6.131984 7.109541 11.081793 6.196241 7.148737 6.281026 8.842268 10.440925 1.015341 8.268454 7.147582 9.386272 4.897857 7.068712 4.531087 8.408812 9.462114 4.070358 3.371257 10.186712 2.103438 2.675675 6.299575 6.837142 8.688690 10.432327 8.522544 11.386477 4.768250 3.738338 2.480619 0.000000 5.276672 6.443191 11.912830 4.949573 6.399512 6.288378 9.569095 11.078535 1.015503 8.848089 7.393169 9.911045 4.915606 7.525935 4.067889 8.631093 9.826544 4.574245 2.675456 10.936002 2.106247 3.382656 6.788723 6.629651 8.768171 10.767793 9.315319 12.018006 5.516078 2.523690 3.708326 1.742468 0.000000 2.404429 0.999414 10.463134 3.126173 2.977217 3.655058 8.367355 8.531147 7.136367 7.039926 4.729852 7.161938 4.124324 5.950817 3.705320 4.905650 6.210897 5.489547 4.756674 9.228282 5.984035 6.262679 6.194096 2.696967 4.271528 6.629142 8.820150 9.104147 6.109344 4.852805 7.316129 8.017204 7.238411 0.000000 C13H12N4O4S 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 0 308.2284999999998 AuxInfo=1/0/N:22,16,18,17,19,14,21,11,12,13,10,15,20,9,6,8,7,3,2,4,5,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:34SOO1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s7;s6;s8s10;s6;s10s11;s1s13;s11;s12s16;s13;s15;s3s7s8;s9s19;s18s21;s14;s6;s16;s17;s7;s8;s18;s19;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4639728 0.1249062 0.1069317 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= 12880 NPrTT= 66200 LenC2= 10668 LenP2D= 33622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.33599863291 -1418.43913049316 -0.103131860251 -1416.98134396792 1.457786525242 -1418.54701184821 -1.565667880293 -1417.81539725666 0.731614591556 -1419.00343988660 -1.188042629946 -1419.04585601202 -0.042416125418 -1419.07623380951 -0.030377797485 -1419.08521272711 -0.008978917606 -1419.09017702809 -0.004964300980 -1419.09071614605 -0.000539117957 -1419.09085934403 -0.000143197976 -1419.09091997647 -0.000060632447 -1419.09093776674 -0.000017790272 -1419.09093948697 -0.000001720227 -1419.09105007781 -0.000110590842 -1419.09104998510 0.000000092712 -1419.09105022156 -0.000000236460 -1419.09105045288 -0.000000231321 -1419.09105057658 -0.000000123700 -1419.09105058124 -0.000000004653 -1419.09105058168 -0.000000000449 -1419.09105058181 -0.000000000123 -1419.09105058188 -0.000000000074 -1419.09105058 24 1.413341330813e+03 -7.039944331256e+03 2.352616906820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226716. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.94D+03 2.86D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.26D+02 3.74D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.48D+00 2.75D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.02D-03 3.78D-03. 93 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.51D-07 6.32D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.81D-11 6.27D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 9.42D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.357 8.071 229.817 4.644 14.646 128.893 825.311 1.227 481.212 10.216 49.225 293.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.300S 2017-07-30T05:48:05.000+02:00 -88.32094 -18.80469 -18.78981 -18.78774 -18.73898 -14.05113 -14.05036 -14.03258 -14.02679 -10.03389 -9.97792 -9.97584 -9.97031 -9.96420 -9.96084 -9.95812 -9.93436 -9.93115 -9.93051 -9.92363 -9.91874 -9.91374 -7.91152 -5.93120 -5.92998 -5.92874 -1.00373 -0.97659 -0.91979 -0.91154 -0.90260 -0.88425 -0.86153 -0.83768 -0.79803 -0.77238 -0.72718 -0.70132 -0.69146 -0.66888 -0.64765 -0.61269 -0.59360 -0.58190 -0.56898 -0.55688 -0.52147 -0.50999 -0.50024 -0.49291 -0.48657 -0.47493 -0.46520 -0.44469 -0.43916 -0.42504 -0.42124 -0.41861 -0.41214 -0.40878 -0.40661 -0.38620 -0.37677 -0.37399 -0.36876 -0.35963 -0.34863 -0.34235 -0.33102 -0.32181 -0.29972 -0.29085 -0.28729 -0.28113 -0.26985 -0.26431 -0.25516 -0.24978 -0.24412 -0.22457 -0.21727 -0.19581 -0.16486 -0.13119 -0.08785 -0.05946 -0.04775 -0.03823 -0.01501 -0.00329 0.01028 0.01539 0.03980 0.04306 0.04463 0.07353 0.07787 0.08339 0.08685 0.10232 0.10516 0.11122 0.12876 0.12979 0.13474 0.14009 0.14403 0.15494 0.16540 0.17084 0.18224 0.19519 0.20581 0.21563 0.21950 0.23381 0.25038 0.25161 0.25916 0.26368 0.26992 0.27586 0.28871 0.29307 0.30104 0.30281 0.31441 0.31756 0.32639 0.33303 0.33938 0.34194 0.34776 0.35175 0.35593 0.36860 0.37048 0.38153 0.38485 0.38798 0.39136 0.39516 0.40011 0.40075 0.40552 0.41092 0.41704 0.42008 0.43836 0.44855 0.45173 0.46196 0.47121 0.48281 0.49016 0.49343 0.50617 0.52230 0.53352 0.54289 0.55382 0.56962 0.57378 0.58441 0.59199 0.59858 0.60225 0.60788 0.61138 0.62197 0.63045 0.63613 0.64187 0.64631 0.65647 0.68441 0.70750 0.72716 0.74143 0.75190 0.76084 0.77597 0.78213 0.78852 0.79110 0.81224 0.82065 0.82757 0.83133 0.85153 0.86666 0.89119 0.89398 0.90485 0.90709 0.92303 0.94010 0.94656 0.95413 0.96494 0.96792 1.00632 1.01361 1.03373 1.04765 1.05852 1.07825 1.09402 1.11648 1.14838 1.17941 1.18913 1.19694 1.21971 1.27990 1.31075 1.35566 1.38188 1.40002 1.40768 1.43136 1.43510 1.49190 1.57030 1.62520 1.64220 5.02892 5.05340 5.09336 7.33665 22.25121 22.30587 22.41793 22.52997 22.53633 22.56007 22.57216 22.62311 22.64934 22.67712 22.70423 22.76260 22.76682 31.45970 31.47429 31.52128 31.56079 41.36029 41.40716 41.45027 41.54039 191.57031 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 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.950143 -0.597581 -0.240098 -0.503572 -0.488229 -0.527601 -0.456862 -0.435037 -0.703410 0.294667 0.550679 0.237133 0.546417 -0.524620 -0.316652 -0.467941 -0.305650 -0.319205 -0.484479 0.101362 0.565059 -0.437792 0.272985 0.361021 0.237690 0.234073 0.330220 0.328010 0.274702 0.287986 0.226712 0.313441 0.317960 0.378471 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 22 S O O O O N N N N C C C C C C C C C C C C C 0.950143 -0.219111 -0.240098 -0.503572 -0.488229 -0.166580 -0.126642 -0.107027 -0.072010 0.294667 0.550679 0.237133 0.546417 -0.251634 -0.316652 -0.230252 -0.071576 -0.044503 -0.196493 0.101362 0.565059 -0.211080 0.00000 1.00010457e+00 1.22058245e+00 -1.37682217e+00 3.97356586e+02 8.07110529e+00 2.29816844e+02 4.64356549e+00 1.46461730e+01 1.28893476e+02 -6.7550 -2.9945 0.0012 0.0014 0.0016 1.7694 24.6280 34.5590 44.4981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6035 34.5516 44.4976 58.6625 94.5000 123.0091 130.6673 138.6226 174.6175 179.3297 221.1184 228.0341 241.0361 261.9779 279.7966 298.8889 309.8179 330.4397 331.2712 347.2414 352.9416 379.0937 388.2755 408.4578 426.4815 437.2160 448.5613 486.3983 500.0918 523.1741 526.3760 569.6253 571.6616 578.0306 595.3501 632.9243 664.5481 685.1105 688.0432 706.9986 709.0603 741.4958 786.3371 807.3914 816.9686 821.8116 836.0790 850.1030 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