Gaussian 09 GINC-KIMIK2029 CBGUSER 000130498 EM64L-G09RevD.01 17-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 216.1728999999999 0 1 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14026.inp" -scrdir="/scratch/" chk=000130498.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 000130498 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 32 8 15 33 15 8 12 27 12 13 29 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 14 15 28 30 31 1.8215 1.3411 1.2315 1.357 0.9809 1.2255 1.3868 1.4478 1.0142 1.4542 1.4563 1.0195 1.5427 1.5361 1.5393 1.5362 1.0961 1.0959 1.0951 1.0952 1.0963 1.096 1.0961 1.0961 1.0958 1.096 1.0947 1.5297 1.5173 1.0984 1.0955 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 8 8 12 12 12 13 8 8 8 9 9 10 2 2 5 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 5 5 5 6 6 25 6 6 6 14 14 15 1 1 1 13 13 30 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 32 33 12 27 27 13 29 29 9 10 11 10 11 11 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 25 26 25 26 26 14 15 28 15 28 28 13 30 31 30 31 31 4 13 13 96.4801 111.8952 122.2679 120.4215 117.3094 110.9357 109.2063 109.709 110.0512 109.3814 110.0369 108.5984 110.1257 108.6123 123.5111 122.3064 114.1826 110.7465 111.0903 112.3824 107.817 107.2281 107.3613 112.368 110.8811 111.0916 107.2158 107.2195 107.8428 111.2989 111.0896 111.3469 107.431 107.7978 107.6919 108.3097 107.7015 106.3097 111.97 113.3623 108.8827 110.0143 107.5231 109.3831 112.2623 108.6403 108.9791 111.9575 107.9659 107.3675 110.6468 111.0323 107.691 122.8174 113.7961 123.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 12 12 27 27 8 8 8 27 27 27 13 13 13 29 29 29 12 12 12 29 29 29 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 6 6 6 15 15 15 28 28 28 6 6 14 14 28 28 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 30 31 4 13 2 7 2 7 6 25 26 6 25 26 5 25 26 5 25 26 14 15 28 14 15 28 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 30 31 1 30 31 1 30 31 3 4 3 4 3 4 179.9819 57.9492 -57.9084 0.6931 179.0496 0.0097 -179.9589 179.5968 -0.3718 -178.4398 60.2767 -56.2972 1.9609 -119.3225 124.1036 -179.1205 -60.5104 63.1589 -58.0804 60.5296 -175.801 177.8504 -59.6137 58.5912 57.1071 179.6431 -62.152 -119.9593 60.0098 120.8115 -59.2195 1.5738 -178.4571 55.9981 175.7851 -63.9033 175.7042 -64.5088 55.8028 -65.4821 54.305 174.6166 65.1997 -54.7698 -174.6794 -54.9237 -174.8932 65.1973 -174.686 65.3446 -54.565 59.1013 -60.5653 179.4061 -179.4101 60.9234 -59.1052 -60.6049 179.7285 59.6999 178.9597 -60.5549 58.9703 59.266 179.7514 -60.7234 -61.3285 59.1569 178.6821 117.808 -63.8458 -121.0561 57.2902 -0.6576 177.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7431 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.53D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00203 0.00274 0.00308 0.00341 0.00394 0.00453 0.00489 0.00652 0.00880 0.01254 0.01585 0.02243 0.02345 0.03523 0.04240 0.04773 0.04826 0.04943 0.05050 0.05292 0.05371 0.05487 0.05490 0.05543 0.05567 0.05649 0.05698 0.05784 0.06615 0.06707 0.07274 0.10432 0.11856 0.13573 0.13846 0.14172 0.14778 0.15060 0.15429 0.15741 0.15858 0.15930 0.15982 0.16059 0.16133 0.16176 0.16355 0.16543 0.16994 0.17766 0.18756 0.19711 0.21546 0.23009 0.23622 0.25119 0.25284 0.25716 0.26334 0.26866 0.28889 0.29162 0.29740 0.29993 0.30280 0.31082 0.33390 0.33828 0.34026 0.34086 0.34124 0.34135 0.34142 0.34170 0.34181 0.34233 0.34254 0.34301 0.34576 0.34658 0.34922 0.37411 0.38862 0.40935 0.44714 0.45736 0.49678 0.50475 0.51309 0.59345 0.85933 0.93517 RFO step: Lambda=-8.79089093D-08. 1 2 3 0.00246813 0.00000269 0.00000000 0.00000121 0.00000011 0.00000011 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 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 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 3.57881 2.61766 2.40375 2.66376 1.88306 2.36426 2.62326 2.79620 1.93068 2.76555 2.78188 1.93741 2.93803 2.92709 2.94194 2.93864 2.09321 2.08833 2.09182 2.08976 2.08464 2.08983 2.08388 2.09045 2.08950 2.08384 2.08848 2.90995 2.91480 2.08713 2.07903 2.08229 1.67389 1.90651 2.12183 2.10477 2.05160 2.10616 2.01181 2.01255 1.99171 1.86380 1.86948 1.91511 1.91515 1.90633 2.12049 2.10731 2.05533 1.95181 1.90811 1.95889 1.86833 1.90360 1.86909 1.94372 1.92026 1.91985 1.89018 1.88962 1.89925 1.92039 1.94370 1.92004 1.88831 1.90155 1.88891 2.02773 1.84455 1.90158 1.89688 1.88369 1.90705 1.91828 1.94706 1.88530 1.92351 1.91016 1.87845 1.97475 1.84539 1.88928 1.90171 1.94153 1.90804 2.12043 1.94971 2.21102 -1.39419 2.80895 0.76595 -0.03897 -3.11653 0.03539 -3.11759 3.06722 -0.08576 1.84312 -0.26148 -2.30891 -1.19192 2.98666 0.93923 1.35863 -2.84824 -0.78192 -1.19063 0.88568 2.95200 2.63731 -1.50685 0.55428 -1.09684 1.04218 3.10331 -3.08798 0.06491 1.07598 -2.05431 -0.96466 2.18823 1.06593 3.13187 -1.08004 -3.12666 -1.06071 1.01056 -1.03200 1.03394 3.10521 1.14296 -0.95308 -3.04516 -1.02412 -3.12016 1.07094 -3.12415 1.06300 -1.02908 0.94217 -1.15159 3.03731 3.11293 1.01916 -1.07512 -1.07026 3.11916 1.02487 -3.07246 -1.02517 1.07955 1.05785 3.10513 -1.07334 -1.00469 1.04259 -3.13587 1.47915 -1.59434 -2.66802 0.54167 -0.58609 2.62360 -0.00002 -0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00005 0.00007 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00012 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00012 -0.00006 -0.00005 -0.00003 0.00000 0.00008 0.00000 -0.00001 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00008 -0.00005 -0.00003 -0.00002 0.00007 -0.00009 -0.00002 -0.00014 0.00001 -0.00005 -0.00016 -0.00006 0.00000 0.00028 0.00007 -0.00020 0.00012 -0.00014 0.00004 -0.00015 0.00001 0.00020 0.00006 -0.00025 0.00014 0.00007 -0.00007 -0.00011 0.00023 0.00007 -0.00010 0.00014 0.00008 -0.00009 -0.00011 0.00015 -0.00007 0.00005 -0.00014 -0.00008 0.00009 -0.00007 0.00031 -0.00007 -0.00013 -0.00005 0.00001 0.00002 0.00001 -0.00007 -0.00002 0.00002 0.00003 -0.00005 0.00005 0.00000 0.00004 0.00004 0.00003 -0.00012 -0.00009 0.00022 0.00007 0.00044 0.00030 -0.00119 -0.00106 -0.00115 -0.00140 -0.00127 -0.00136 0.00014 0.00005 0.00004 0.00062 0.00053 0.00051 0.00059 0.00058 0.00073 0.00015 0.00014 0.00029 -0.00015 -0.00001 -0.00005 0.00009 -0.00027 -0.00012 -0.00013 -0.00018 -0.00018 -0.00023 -0.00028 -0.00028 0.00007 0.00002 0.00002 -0.00009 0.00006 -0.00035 -0.00003 0.00012 -0.00029 -0.00017 -0.00001 -0.00042 0.00038 0.00030 0.00041 0.00028 0.00020 0.00031 0.00038 0.00030 0.00041 0.00010 0.00012 0.00015 -0.00016 -0.00014 -0.00010 -0.00006 -0.00004 0.00000 0.00033 0.00036 0.00036 0.00039 0.00023 0.00026 -0.00008 -0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00011 -0.00002 0.00001 -0.00004 0.00003 0.00008 0.00013 -0.00008 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00010 0.00001 0.00001 0.00000 0.00002 0.00004 0.00006 -0.00004 0.00001 -0.00004 -0.00010 0.00002 -0.00011 0.00024 0.00001 -0.00005 -0.00003 -0.00005 -0.00007 0.00002 0.00005 0.00008 0.00001 -0.00010 -0.00003 -0.00005 0.00009 0.00002 -0.00001 0.00005 -0.00003 -0.00004 -0.00001 0.00004 0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 0.00000 -0.00013 0.00000 0.00010 0.00007 -0.00001 0.00011 0.00001 0.00003 -0.00010 -0.00004 0.00014 -0.00009 0.00004 -0.00002 0.00003 -0.00012 0.00000 0.00001 -0.00001 0.00057 0.00057 0.00074 -0.00015 -0.00017 -0.00030 0.00018 0.00009 0.00057 -0.00097 -0.00095 -0.00096 -0.00134 -0.00132 -0.00133 0.00024 0.00022 0.00035 0.00044 0.00042 0.00055 0.00063 0.00074 0.00076 0.00039 0.00050 0.00052 -0.00077 -0.00124 -0.00081 -0.00129 -0.00087 -0.00135 0.00058 0.00060 0.00066 0.00079 0.00081 0.00086 0.00067 0.00069 0.00075 0.00010 0.00013 0.00010 0.00011 0.00014 0.00011 0.00021 0.00024 0.00021 0.00035 0.00027 0.00029 0.00020 0.00012 0.00014 0.00010 0.00001 0.00003 0.00050 0.00047 0.00033 0.00035 0.00031 0.00017 0.00044 0.00041 0.00027 0.00001 0.00000 0.00009 0.00008 -0.00004 -0.00005 -0.00004 -0.00006 0.00007 0.00003 0.00001 -0.00003 -0.00010 0.00007 -0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00011 -0.00011 0.00000 -0.00001 -0.00003 -0.00005 0.00010 -0.00007 -0.00005 -0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00016 0.00004 0.00001 0.00000 0.00010 -0.00001 0.00003 -0.00006 0.00008 -0.00013 -0.00012 -0.00012 -0.00010 0.00019 -0.00015 -0.00010 -0.00003 0.00022 0.00000 -0.00017 0.00018 -0.00007 0.00005 -0.00025 -0.00001 0.00016 0.00015 -0.00023 0.00013 0.00012 -0.00010 -0.00015 0.00022 0.00011 -0.00006 0.00012 0.00010 -0.00015 -0.00013 0.00013 -0.00007 -0.00008 -0.00014 0.00002 0.00015 -0.00008 0.00042 -0.00006 -0.00010 -0.00015 -0.00004 0.00016 -0.00008 -0.00003 -0.00003 0.00006 -0.00009 -0.00005 0.00006 -0.00001 0.00061 0.00061 0.00077 -0.00027 -0.00026 -0.00008 0.00025 0.00053 0.00087 -0.00216 -0.00201 -0.00211 -0.00274 -0.00259 -0.00269 0.00038 0.00027 0.00038 0.00106 0.00095 0.00107 0.00122 0.00132 0.00149 0.00054 0.00064 0.00080 -0.00092 -0.00126 -0.00086 -0.00120 -0.00114 -0.00147 0.00045 0.00043 0.00048 0.00055 0.00053 0.00058 0.00074 0.00072 0.00077 0.00001 0.00019 -0.00024 0.00007 0.00026 -0.00017 0.00004 0.00023 -0.00021 0.00073 0.00057 0.00069 0.00048 0.00032 0.00045 0.00048 0.00031 0.00044 0.00060 0.00058 0.00048 0.00019 0.00017 0.00007 0.00039 0.00037 0.00027 0.00034 0.00035 0.00045 0.00047 0.00019 0.00021 3.57877 2.61761 2.40382 2.66379 1.88308 2.36423 2.62316 2.79627 1.93066 2.76559 2.78182 1.93742 2.93800 2.92720 2.94184 2.93864 2.09319 2.08830 2.09177 2.08986 2.08457 2.08979 2.08387 2.09045 2.08956 2.08381 2.08844 2.90996 2.91496 2.08717 2.07904 2.08228 1.67399 1.90650 2.12185 2.10471 2.05169 2.10603 2.01169 2.01243 1.99160 1.86398 1.86933 1.91501 1.91511 1.90655 2.12049 2.10713 2.05551 1.95174 1.90816 1.95864 1.86832 1.90376 1.86923 1.94349 1.92039 1.91997 1.89008 1.88948 1.89947 1.92050 1.94365 1.92016 1.88841 1.90140 1.88878 2.02785 1.84448 1.90150 1.89674 1.88371 1.90721 1.91819 1.94749 1.88524 1.92341 1.91001 1.87842 1.97491 1.84531 1.88926 1.90168 1.94158 1.90795 2.12038 1.94977 2.21101 -1.39358 2.80956 0.76672 -0.03924 -3.11679 0.03531 -3.11734 3.06775 -0.08490 1.84097 -0.26349 -2.31102 -1.19466 2.98407 0.93654 1.35902 -2.84797 -0.78154 -1.18957 0.88663 2.95306 2.63854 -1.50553 0.55577 -1.09630 1.04282 3.10411 -3.08890 0.06366 1.07512 -2.05551 -0.96580 2.18676 1.06638 3.13230 -1.07956 -3.12611 -1.06019 1.01114 -1.03126 1.03466 3.10599 1.14296 -0.95289 -3.04540 -1.02405 -3.11990 1.07077 -3.12410 1.06323 -1.02929 0.94290 -1.15102 3.03800 3.11341 1.01948 -1.07468 -1.06978 3.11947 1.02531 -3.07185 -1.02459 1.08003 1.05804 3.10530 -1.07327 -1.00430 1.04296 -3.13561 1.47949 -1.59399 -2.66756 0.54214 -0.58589 2.62381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.008442 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.709820e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 32 8 15 33 15 8 12 27 12 13 29 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 14 15 28 30 31 1.8938 1.3852 1.272 1.4096 0.9965 1.2511 1.3882 1.4797 1.0217 1.4635 1.4721 1.0252 1.5547 1.549 1.5568 1.5551 1.1077 1.1051 1.1069 1.1059 1.1031 1.1059 1.1027 1.1062 1.1057 1.1027 1.1052 1.5399 1.5424 1.1045 1.1002 1.1019 -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 = 0.0001|-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 = 0.0001|-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 14 15 8 8 12 12 12 13 8 8 8 9 9 10 2 2 5 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 5 5 5 6 6 25 6 6 6 14 14 15 1 1 1 13 13 30 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 32 33 12 27 27 13 29 29 9 10 11 10 11 11 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 25 26 25 26 26 14 15 28 15 28 28 13 30 31 30 31 31 4 13 13 95.9068 109.235 121.5717 120.5945 117.5482 120.6738 115.2684 115.3107 114.1165 106.7876 107.1132 109.7277 109.7298 109.2247 121.4953 120.7397 117.7617 111.8303 109.3268 112.2362 107.0473 109.0685 107.0907 111.3669 110.0228 109.9993 108.2996 108.2675 108.8189 110.0305 111.366 110.0101 108.192 108.9509 108.2267 116.1801 105.6851 108.9524 108.6833 107.9275 109.2662 109.9091 111.5586 108.0198 110.2092 109.4442 107.6274 113.145 105.733 108.2478 108.96 111.2412 109.3229 121.4918 111.7099 126.6822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 32 32 32 33 33 12 12 27 27 8 8 8 27 27 27 13 13 13 29 29 29 12 12 12 29 29 29 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 6 6 6 15 15 15 28 28 28 6 6 14 14 28 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 13 30 31 4 13 2 7 2 7 6 25 26 6 25 26 5 25 26 5 25 26 14 15 28 14 15 28 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 30 31 1 30 31 1 30 31 3 4 3 4 3 -79.8811 160.9411 43.8854 -2.2329 -178.5638 2.0277 -178.6249 175.7388 -4.9138 105.6032 -14.9817 -132.2908 -68.2918 171.1233 53.8141 77.844 -163.192 -44.801 -68.2181 50.746 169.137 151.107 -86.3362 31.7581 -62.8444 59.7124 177.8067 -176.9282 3.7192 61.6492 -117.7034 -55.271 125.3765 61.0733 179.4431 -61.8819 -179.1443 -60.7745 57.9006 -59.1293 59.2405 177.9156 65.4868 -54.6074 -174.4749 -58.678 -178.7721 61.3603 -179.0004 60.9055 -58.962 53.9825 -65.9813 174.0249 178.3575 58.3937 -61.6001 -61.3214 178.7148 58.721 -176.0388 -58.7381 61.8534 60.6102 177.9109 -61.4977 -57.5645 59.7363 -179.6723 84.7492 -91.3491 -152.8662 31.0355 -33.5803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.939140 0.000000 3.695579 5.312033 0.000000 3.692718 5.647404 2.268497 0.000000 6.405932 2.307712 4.740226 4.476697 0.000000 4.085200 4.253462 3.368377 2.939219 2.352434 0.000000 8.858256 2.434525 6.985857 6.679006 2.460863 4.781874 0.000000 7.645870 1.231464 5.509481 5.460056 1.386819 3.676191 1.542660 0.000000 9.009224 3.479219 7.640877 7.398405 2.968820 5.014091 1.536134 2.522792 0.000000 8.982151 3.477520 7.311552 6.521523 2.949841 4.971847 1.539308 2.515021 2.497491 0.000000 10.155108 2.756905 7.914110 7.795270 3.779997 6.131268 1.536243 2.522662 2.518676 2.497798 0.000000 5.179347 2.846535 3.339887 3.405995 1.447838 1.454239 3.836490 2.482628 4.323271 4.304463 5.004783 0.000000 2.782375 5.189570 2.409455 2.418585 3.657921 1.456309 6.118721 4.865459 6.385884 6.356093 7.379376 2.397733 0.000000 1.821498 6.594084 3.514601 3.027111 4.797158 2.446578 7.206357 6.115955 7.302084 7.275621 8.576983 3.749644 1.529709 0.000000 3.187621 5.226759 1.357036 1.225515 4.119590 2.398706 6.473265 5.124210 7.063677 6.591496 7.584852 2.805120 1.517338 2.530020 0.000000 9.073124 3.430166 7.642150 7.715435 3.263356 5.211645 2.180400 2.740119 1.096136 3.463482 2.814515 4.421317 6.469200 7.452661 7.216536 0.000000 9.999984 4.383486 8.707769 8.360206 3.997405 6.015616 2.184530 3.485613 1.095876 2.784446 2.729839 5.386278 7.414934 8.259825 8.092652 1.771315 0.000000 8.299449 3.947038 7.342809 6.947286 2.729465 4.402554 2.200053 2.827560 1.095143 2.732538 3.489064 4.013149 5.801470 6.546896 6.625799 1.764065 1.765367 0.000000 8.279473 3.953980 7.010699 6.013364 2.717723 4.363640 2.202756 2.828121 2.726488 1.095227 3.473735 4.003424 5.778736 6.525988 6.130024 3.731837 3.104539 2.502876 0.000000 9.012607 3.423673 7.050482 6.183399 3.223087 5.127992 2.184995 2.722215 3.463481 1.096264 2.789757 4.377854 6.404894 7.393848 6.383556 4.321981 3.808015 3.732490 1.764097 0.000000 9.979135 4.379448 8.406017 7.555562 3.985775 5.983314 2.187477 3.479689 2.791129 1.096044 2.704624 5.372928 7.391983 8.240725 7.664440 3.810129 2.630918 3.123981 1.763962 1.771845 0.000000 10.283413 2.712002 7.760002 7.612894 4.068170 6.349404 2.187428 2.772974 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0.15454 -0.02459 0.32177 -0.00586 -0.17695 -0.22485 -0.62314 0.21169 -0.40458 0.05224 -0.15690 0.04297 0.05554 0.09452 -0.13456 -0.05549 0.07568 -0.07312 0.05513 -0.04291 0.00650 -0.00983 -0.09083 0.08705 0.12079 -0.36009 0.47477 0.69507 1.42677 -0.73375 -0.21478 -0.16784 -0.13334 -0.25537 0.67688 -0.16273 -0.63424 -0.24255 0.03002 -0.51335 0.03628 -0.37551 0.79089 -0.06690 0.06574 -0.36966 0.06519 -0.05613 0.11684 -0.02554 0.17988 -0.01751 -0.00032 0.02733 -0.37668 -0.14220 -0.32838 0.09235 -0.03257 0.00220 -0.03288 0.03473 0.45769 0.06478 0.45682 0.01072 -0.03484 0.04430 0.00048 -0.00935 0.00981 -0.03903 -0.05940 0.00792 -0.04564 -0.00256 -0.00074 0.00672 0.00232 0.01062 0.00625 -0.00436 0.00250 -0.00008 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74100 1.22744 0.97622 1.01009 1.06840 0.88571 1.78989 1.79803 1.81031 0.21247 0.21065 0.20959 0.59023 0.70231 0.84757 0.34785 0.61190 0.94224 1.13244 0.85925 0.97066 0.84131 1.31934 1.05484 1.03339 0.43642 0.23080 0.34593 1.13229 0.85942 0.95293 0.86694 1.24559 1.01579 1.21425 0.48513 0.19881 0.41454 1.13250 0.85916 0.97790 0.83555 1.02030 1.30016 1.07133 0.35843 0.43779 0.19397 1.15912 0.83113 0.82297 0.69973 0.95966 1.01362 1.15846 0.10302 0.21912 0.42289 1.15935 0.83091 0.83766 0.78482 0.89907 0.93164 1.22916 0.09693 0.11189 0.43853 1.17433 0.81394 0.72653 0.49367 0.86158 0.86929 0.86112 0.07860 0.00331 -0.01090 1.17451 0.81401 0.78801 0.24022 0.89337 0.84585 0.75827 0.08623 0.05188 0.14747 1.17424 0.81424 0.72680 0.68775 0.92340 0.87616 0.91735 0.22847 0.14884 0.21212 1.17424 0.81424 0.72652 0.68897 0.92599 0.92461 0.86564 0.22414 0.23457 0.12369 1.17423 0.81426 0.72582 0.69506 0.87547 0.90999 0.93396 0.16435 0.17299 0.24165 1.17426 0.81428 0.74182 0.62605 0.77124 0.90410 0.96906 -0.00120 0.10635 0.19585 1.17426 0.81410 0.73281 0.55654 0.81933 0.87119 0.94550 -0.03619 0.05423 0.14357 1.17423 0.81415 0.71239 0.82378 0.81367 0.90404 0.96842 0.10703 0.20841 0.30724 1.17457 0.81386 0.80888 0.22299 0.73690 0.86619 0.86239 0.18432 0.10510 0.07529 0.51404 0.25305 0.51348 0.26148 0.51830 0.29016 0.51807 0.28431 0.51367 0.25065 0.51373 0.26535 0.51231 0.25572 0.51266 0.25709 0.51492 0.28294 0.52066 0.25377 0.51934 0.21193 0.49710 0.20106 0.51667 0.22845 0.51187 0.23234 0.51465 0.22287 0.50857 0.18246 0.51482 0.37803 0.47600 0.13668 -0.0061 -4.3338 -0.4766 4.3599 -98.5783 -89.4243 -107.0768 -2.5421 4.8907 3.1982 -0.2185 8.9355 -8.7170 -2.5421 4.8907 3.1982 112.9651 44.2096 -1.4184 -28.8432 -31.9488 23.9887 52.4146 6.9411 11.9523 9.6015 -6788.7130 -727.3778 -456.5707 -2.7939 -125.4763 -181.6573 10.2811 -60.5862 -15.1195 -1116.6375 -1320.9440 -228.7156 -20.6037 -19.2568 -31.3326 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 0 216.1728999999999 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.861759 0.000000 4.247851 5.196347 0.000000 3.437687 5.891097 2.322659 0.000000 6.133679 2.321636 3.061371 4.342420 0.000000 4.185300 3.742782 3.169600 3.310450 2.498397 0.000000 8.302898 2.461082 4.579776 5.754085 2.520880 4.791469 0.000000 7.340643 1.272009 4.171256 5.194153 1.388170 3.477643 1.554741 0.000000 7.938750 3.786021 3.827484 5.342684 2.841578 5.062150 1.548950 2.604694 0.000000 9.586960 2.985939 5.878546 7.247359 3.529934 5.921970 1.556809 2.497806 2.539852 0.000000 8.833419 2.939677 5.295499 5.922327 3.591878 5.395757 1.555063 2.501663 2.538457 2.536961 0.000000 5.361026 2.833192 3.429286 4.332076 1.479683 1.463468 3.909608 2.503465 4.311581 4.788988 4.824817 0.000000 2.872341 5.021573 2.444307 2.500004 3.298436 1.472107 5.569624 4.493220 5.441746 6.795018 6.212567 2.550874 0.000000 1.893827 6.178402 3.729617 2.927915 4.739971 2.466210 6.976681 5.836507 6.914845 8.227888 7.462037 3.794228 1.539879 0.000000 3.254189 5.278886 1.409600 1.251112 3.435417 2.492979 5.204819 4.507934 4.781235 6.596166 5.685310 3.342204 1.542445 2.528116 0.000000 7.143710 4.091015 3.024920 4.357373 2.836106 4.630821 2.214095 2.898137 1.107677 3.521370 2.799043 4.190040 4.816193 6.222263 3.929006 0.000000 8.871447 4.619705 4.685113 6.128958 3.937617 6.139855 2.180254 3.544409 1.105098 2.774389 2.760554 5.411925 6.474613 7.927507 5.687911 1.779298 0.000000 7.821695 4.127909 3.727567 5.616104 2.801003 5.087844 2.218619 2.910184 1.106944 2.796131 3.521966 4.182309 5.365993 6.893849 4.852495 1.803725 1.779206 0.000000 9.505906 3.372967 5.837529 7.471078 3.491778 5.941260 2.213834 2.793971 2.790774 1.105854 3.514266 4.662531 6.742785 8.217626 6.665794 3.822691 3.129972 2.590493 0.000000 10.003465 2.659715 6.564513 7.736594 3.905419 6.095709 2.194682 2.680330 3.501503 1.103145 2.781351 4.955089 7.152153 8.501487 7.110274 4.373879 3.787903 3.808831 1.790507 0.000000 10.390771 3.988347 6.491194 7.864960 4.471239 6.877357 2.196429 3.472558 2.791869 1.105893 2.765974 5.808253 7.662836 9.110577 7.299540 3.809520 2.568561 3.144633 1.792371 1.796384 0.000000 9.267800 2.603092 6.036282 6.488475 3.957939 5.572798 2.192941 2.680335 3.499918 2.784323 1.102742 4.985045 6.587793 7.746108 6.257155 3.806537 3.778828 4.375818 3.806907 2.573046 3.125202 0.000000 8.148356 3.306366 4.776741 5.065367 3.602066 5.003748 2.212552 2.803230 2.787120 3.514897 1.106216 4.729478 5.691712 6.840529 5.010623 2.590564 3.105820 3.825215 4.386735 3.806473 3.784103 1.789259 0.000000 9.703287 3.952345 5.971812 6.668709 4.520796 6.431476 2.194899 3.474870 2.792460 2.763602 1.105718 5.838145 7.153949 8.428180 6.491994 3.157867 2.555798 3.805061 3.782982 3.117024 2.531082 1.797392 1.792061 0.000000 6.165548 2.333041 4.487863 5.180367 2.070676 2.095626 4.067564 2.524487 4.817290 4.739147 4.875001 1.102721 3.437974 4.455800 4.308707 4.846096 5.876952 4.769591 4.667729 4.656668 5.816768 4.791650 4.907855 5.927397 0.000000 5.273274 3.690299 3.584969 4.816024 2.114973 2.087787 4.557804 3.276652 4.755235 5.259975 5.672599 1.105174 2.710289 3.926065 3.671022 4.700629 5.845756 4.368677 4.904789 5.503151 6.272490 5.899192 5.647180 6.622229 1.800455 0.000000 5.901829 3.235897 2.308154 4.006298 1.021672 2.900737 2.680393 2.101070 2.401188 3.769977 3.815094 2.152122 3.244251 4.771346 3.050872 2.235174 3.490295 2.201856 3.655250 4.386824 4.558319 4.422371 3.736775 4.597015 2.985287 2.477186 0.000000 3.033875 5.367876 2.505621 3.291919 3.407088 2.095916 5.791186 4.745920 5.532936 6.870461 6.666679 2.644756 1.104463 2.173334 2.151918 5.021839 6.570662 5.234147 6.641507 7.295495 7.746524 7.095913 6.274439 7.568310 3.612870 2.343484 3.220516 0.000000 4.566616 3.585827 3.634120 3.235616 2.869097 1.025232 4.785069 3.507224 5.218731 5.999926 5.094728 2.115125 2.123368 2.767412 2.777102 4.731240 6.243827 5.452192 6.199692 6.077337 6.920399 5.166415 4.594495 6.154279 2.409811 2.983870 3.373268 2.996561 0.000000 2.434522 6.353973 4.545122 3.999787 5.076270 2.693899 7.446931 6.163183 7.518087 8.574378 8.015815 3.880586 2.163908 1.100177 3.477608 6.941083 8.575601 7.421022 8.491365 8.757053 9.528032 8.197124 7.492046 9.030775 4.368199 3.866037 5.247517 2.491031 3.085796 0.000000 2.471363 6.209356 4.167800 2.769940 5.062404 2.754074 7.086071 5.975157 7.130602 8.414539 7.342991 4.208817 2.194285 1.101899 2.800292 6.377084 8.104687 7.275585 8.544206 8.623119 9.268978 7.559811 6.621938 8.311672 4.738428 4.587522 5.176935 3.098358 2.632571 1.796341 0.000000 1.385208 7.933240 3.997603 2.638108 6.240636 4.492180 8.122265 7.339195 7.668768 9.523004 8.465519 5.727941 3.193136 2.458724 2.935162 6.746976 8.507941 7.699528 9.567756 9.989767 10.230861 8.967358 7.659964 9.258904 6.572945 5.842155 5.922624 3.627607 4.663576 3.350957 2.566381 0.000000 4.795476 5.665056 0.996474 2.395069 3.672158 4.007284 4.683741 4.576631 3.726200 6.033729 5.231115 4.272424 3.311101 4.458516 1.976215 2.773164 4.403382 3.767742 6.088582 6.797756 6.497380 6.082671 4.629699 5.764136 5.284677 4.514869 2.849355 3.469205 4.310396 5.368330 4.753400 4.283645 0.000000 1.1513454 0.2205821 0.2033177 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7614 LenP2D= 24539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.03D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1085.61990965769 -1085.53551138508 0.084398272614 -1085.87594401628 -0.340432631203 -1085.82713957216 0.048804444127 -1085.97700467171 -0.149865099558 -1086.02464665805 -0.047641986335 -1086.02567613689 -0.001029478843 -1086.02603997304 -0.000363836146 -1086.02605056631 -0.000010593268 -1086.02603894201 0.000011624296 -1086.02603878424 0.000000157773 -1086.02603917562 -0.000000391383 -1086.02603926570 -0.000000090075 -1086.02603931655 -0.000000050853 -1086.02603931805 -0.000000001502 -1086.02603931809 -0.000000000038 -1086.02603931810 -0.000000000007 -1086.02603932 17 1.082674460651e+03 -4.836114622314e+03 1.526278738100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40898642e-03 -1.70503645e+00 -1.87516685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018622958 0.028101270 -0.017538602 -0.009546485 0.045764616 -0.021032460 -0.000338747 0.007825635 -0.029957781 0.000118168 0.004500493 0.037512532 0.011395286 -0.002688967 -0.002193160 0.005251774 -0.003415405 0.011314004 0.006927610 -0.003990430 0.007371475 0.006353404 -0.043127316 0.018313593 0.000288303 -0.001672218 -0.007182101 -0.002147013 0.001896350 0.005914305 -0.000978702 0.003403815 -0.004228731 0.015108425 0.002835141 -0.000078390 -0.007726734 -0.003761332 -0.009915507 0.012494697 -0.011252962 0.013690238 -0.006907822 -0.014788749 -0.001671808 0.000858031 0.000430409 -0.006628855 0.005516535 -0.001658562 0.002246470 -0.004866688 -0.005291565 0.001983899 -0.005051330 -0.005007902 0.002041564 -0.000574177 0.004823045 0.003720304 0.005861653 -0.002124405 0.000594886 -0.001637770 0.004508085 0.001631762 -0.000404511 0.002329396 -0.004958106 0.003887160 -0.005355771 0.002836999 -0.002608502 0.008386474 -0.012320583 -0.010014454 0.005638733 0.001562078 0.001295118 -0.002889286 0.005817912 -0.006789669 0.005721705 -0.010182449 0.000812662 -0.010912675 -0.003202999 0.006235020 -0.003236713 -0.004676148 0.006632918 0.002670251 0.004514754 -0.008339718 -0.016651588 0.007239305 -0.002481484 0.008990429 0.007461600 0.045764616 0.011091737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.06347899756 -1086.06350526048 -0.000026262916 -1086.06350410767 0.000001152802 -1086.06350553362 -0.000001425943 -1086.06350556566 -0.000000032041 -1086.06350557768 -0.000000012028 -1086.06350557791 -0.000000000226 -1086.06350557798 -0.000000000070 -1086.06350557800 -0.000000000020 -1086.06350558 9 1.081697093048e+03 -4.872433654524e+03 1.545015338798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -88.084143 -18.835004 -18.790289 -18.727389 -14.022041 -14.014493 -10.055832 -9.995605 -9.973289 -9.968919 -9.940913 -9.928591 -9.900917 -9.885708 -9.884748 -7.686095 -5.709286 -5.704630 -5.694718 -1.037758 -0.958856 -0.941939 -0.870089 -0.823639 -0.746774 -0.735129 -0.676890 -0.631070 -0.623909 -0.617619 -0.604258 -0.554906 -0.546528 -0.521276 -0.495328 -0.462255 -0.449610 -0.436314 -0.432366 -0.421826 -0.411106 -0.402033 -0.389300 -0.386861 -0.371332 -0.368250 -0.360400 -0.355343 -0.347611 -0.344570 -0.337776 -0.324599 -0.319755 -0.311062 -0.303802 -0.292786 -0.292579 -0.288858 -0.263652 -0.227233 -0.213103 -0.204333 -0.193614 -0.079233 -0.023843 -0.002828 0.007941 0.018292 0.069381 0.071274 0.091139 0.098142 0.099239 0.102983 0.115485 0.117896 0.122547 0.124425 0.128623 0.139405 0.151683 0.156968 0.159644 0.165604 0.168795 0.172655 0.175993 0.179803 0.192928 0.201720 0.209791 0.212774 0.219081 0.232504 0.237689 0.251561 0.257115 0.270741 0.283304 0.285829 0.288826 0.294543 0.301244 0.309754 0.320024 0.326568 0.345922 0.353454 0.370975 0.381809 0.393625 0.396023 0.401827 0.414660 0.427141 0.429535 0.450989 0.455392 0.466565 0.472618 0.483081 0.506835 0.512383 0.523611 0.539227 0.551382 0.566291 0.576166 0.590713 0.601761 0.649967 0.668454 0.677855 0.700037 0.720913 0.727903 0.755070 0.763817 0.791059 0.810943 0.831335 0.842418 0.866590 0.884005 0.912996 0.920517 0.932407 0.946982 0.950786 0.956059 0.961203 0.982802 1.012636 1.048220 1.063838 1.071118 1.083887 1.097737 1.106050 1.121894 1.132520 1.151717 1.158924 1.168149 1.195242 1.207438 1.246420 1.271632 1.332548 1.390900 1.420588 1.502719 1.591147 1.711332 1.730922 5.117809 5.147393 5.150676 7.337789 22.356834 22.429606 22.502759 22.564601 22.579834 22.618582 22.630833 22.643857 22.674518 31.471437 31.499373 41.430099 41.521745 41.579232 191.564055 121.096246 29.116191 29.116984 29.117591 22.045003 22.048291 15.957724 15.957350 15.958229 15.959616 15.956878 15.959944 15.956253 15.956617 15.956622 18.391238 17.451914 17.458768 17.472971 2.509073 2.854135 2.414740 1.887900 2.037792 1.456337 1.660915 1.926738 1.466617 1.584304 1.338072 1.871437 1.690337 1.573731 1.391803 1.446626 1.496975 1.360400 2.231665 1.376035 1.324023 1.478234 1.067780 1.102218 1.482956 1.833334 1.642175 1.250450 1.404279 1.247088 1.568923 1.613468 1.089608 1.290777 1.534095 2.145398 1.652505 1.487065 1.593868 2.352236 2.027765 1.892015 2.080363 2.177862 2.305103 2.111786 1.882918 1.586936 1.697238 1.268883 1.289355 1.289362 1.302057 1.617394 1.703946 1.292324 1.201083 1.449995 1.324718 1.605048 1.680470 1.155516 1.206276 1.215943 0.860896 1.298544 1.464201 1.453905 1.353143 1.396567 1.413731 1.547841 1.281901 1.591202 1.560351 1.646246 1.499155 1.497402 1.682107 1.860200 1.496740 1.259516 1.700030 1.906390 1.498298 1.483980 1.555462 2.189264 1.978105 2.115451 1.071787 2.390241 2.225777 2.000256 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74103 1.22739 0.97698 1.00965 1.07055 0.88398 1.79788 1.79340 1.80499 0.21161 0.21139 0.21057 0.68570 0.64114 0.77612 0.67173 0.50213 0.81519 1.13250 0.85921 0.97013 0.85819 1.28141 1.05937 1.04141 0.45660 0.38582 0.24642 1.13237 0.85938 0.95132 0.89791 1.19946 1.17304 1.07126 0.45115 0.40247 0.30275 1.13255 0.85914 0.97811 0.84934 1.09286 1.06872 1.21195 0.39512 0.21175 0.42877 1.15919 0.83110 0.82521 0.71735 0.96296 1.13354 1.01009 0.08060 0.45280 0.21730 1.15923 0.83118 0.82521 0.71268 1.02388 1.02720 1.02721 0.20520 0.22337 0.26223 1.17439 0.81401 0.72724 0.50104 0.85692 0.86130 0.84707 0.04008 0.01988 -0.01081 1.17460 0.81397 0.78995 0.28345 0.86088 0.74028 0.85845 0.03754 0.15466 0.06594 1.17426 0.81424 0.72267 0.71744 0.91353 0.91038 0.88054 0.24350 0.20908 0.16508 1.17427 0.81428 0.72544 0.70205 0.88159 0.88288 0.93480 0.18084 0.16158 0.23876 1.17427 0.81429 0.72518 0.70363 0.90163 0.87621 0.92246 0.20843 0.16537 0.20767 1.17433 0.81429 0.73712 0.64398 0.83981 0.85169 0.92393 0.11599 0.10784 0.21187 1.17437 0.81408 0.73598 0.55474 0.83765 0.89116 0.87019 -0.02269 0.09852 0.11785 1.17435 0.81416 0.71455 0.81823 0.81422 0.94484 0.87585 0.12396 0.29598 0.18441 1.17476 0.81390 0.81486 0.25829 0.73254 0.89325 0.77181 0.17393 0.07803 0.09637 0.51142 0.28955 0.50934 0.25965 0.51072 0.27366 0.51102 0.27786 0.50789 0.23910 0.51054 0.28097 0.50760 0.23715 0.51101 0.28079 0.51070 0.28249 0.50609 0.21622 0.51492 0.25274 0.49079 0.14271 0.51068 0.22871 0.49740 0.20893 0.50773 0.19631 0.50728 0.21778 0.49053 0.38288 0.47089 0.14830 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.031442 -0.291064 -0.441106 -0.228309 -0.390138 -0.297392 0.168883 0.220255 -0.750712 -0.696498 -0.699133 -0.420840 -0.071857 -0.760545 0.192265 0.199029 0.231015 0.215621 0.211118 0.253017 0.208485 0.255245 0.208202 0.206811 0.277686 0.232331 0.366505 0.260611 0.293670 0.295957 0.274935 0.126584 0.380811 0.00000 2.76838997e-01 -1.75289330e-01 1.25263926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7037 -0.4455 3.1839 3.2910 -113.4870 -101.6925 -98.9686 -7.0383 8.9520 -0.4791 -8.7710 3.0235 5.7474 -7.0383 8.9520 -0.4791 152.2606 151.5985 45.4020 15.3229 47.9034 36.3374 6.6920 25.7365 24.2786 10.1886 -6062.9009 -1090.2423 -723.1967 -672.0656 -247.1764 -573.5668 22.8960 -233.2903 46.2982 -1082.1883 -1081.6607 -266.6469 -4.2445 -98.4252 -194.6362 0 -1086.0635056 5.822E-9 3.356E-5 -6.5209931,2.2479088,4.2730844,-5.2327945,6.6556164,-0.3562324 C01 [X(C9H18N2O3S1)] 0.276839 -0.1752893 1.2526393 @ 0.000013033 -0.000005007 -0.000039004 0.000031809 0.000016432 -0.000043293 -0.000005479 -0.000014831 0.000001057 0.000005869 0.000032427 0.000004742 0.000113867 -0.000050366 -0.000003889 -0.000031898 0.000054473 -0.000001342 0.000050188 0.000039325 -0.000069704 -0.000089572 -0.000026064 0.000100697 -0.000038596 -0.000021287 0.000074243 0.000036641 -0.000064795 -0.000013773 -0.000040286 0.000020287 -0.000003413 -0.000081068 0.000009152 -0.000040743 0.000092537 0.000027080 -0.000091471 -0.000012860 -0.000015938 0.000055822 -0.000026427 -0.000063729 0.000033150 0.000009267 -0.000003280 -0.000009166 -0.000008795 -0.000004251 -0.000004218 0.000004809 0.000010675 -0.000024269 -0.000010534 0.000012669 0.000017288 -0.000008279 0.000006370 0.000023029 -0.000015718 0.000011277 0.000014137 0.000014460 -0.000007793 0.000013116 0.000000157 -0.000004280 0.000016476 0.000011946 -0.000020049 0.000004563 0.000003418 -0.000010358 0.000003176 0.000010572 -0.000005629 0.000009629 -0.000001127 0.000028718 0.000015012 -0.000013301 0.000014330 -0.000008746 0.000000548 -0.000005137 0.000001711 0.000003495 0.000001494 -0.000014001 -0.000005165 0.000012137 -0.000019005 -0.000008622 0.000021638 -0.000004633 -0.000004889 0.000004309 0.000002823 216.1728999999999 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000130498 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26182.inp" -scrdir="/scratch/" chk=000130498-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130498 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000348 0.000090 0.108501 0.029897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.6576908543 194 444 194 63 63 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 33 33 33 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 0 216.1728999999999 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.861760 0.000000 4.247852 5.196347 0.000000 3.437687 5.891098 2.322659 0.000000 6.133680 2.321636 3.061371 4.342420 0.000000 4.185301 3.742782 3.169601 3.310451 2.498398 0.000000 8.302898 2.461082 4.579775 5.754085 2.520879 4.791468 0.000000 7.340643 1.272008 4.171257 5.194154 1.388170 3.477643 1.554740 0.000000 7.938750 3.786020 3.827484 5.342685 2.841578 5.062150 1.548950 2.604694 0.000000 9.586960 2.985939 5.878546 7.247360 3.529935 5.921970 1.556809 2.497806 2.539852 0.000000 8.833420 2.939677 5.295500 5.922328 3.591879 5.395758 1.555064 2.501663 2.538457 2.536962 0.000000 5.361026 2.833193 3.429285 4.332076 1.479683 1.463468 3.909608 2.503466 4.311581 4.788988 4.824817 0.000000 2.872341 5.021572 2.444307 2.500004 3.298436 1.472107 5.569623 4.493220 5.441746 6.795018 6.212567 2.550873 0.000000 1.893828 6.178402 3.729618 2.927915 4.739971 2.466210 6.976680 5.836507 6.914845 8.227888 7.462037 3.794228 1.539879 0.000000 3.254189 5.278885 1.409600 1.251113 3.435416 2.492980 5.204818 4.507934 4.781235 6.596166 5.685310 3.342203 1.542445 2.528117 0.000000 7.143710 4.091014 3.024921 4.357373 2.836106 4.630821 2.214095 2.898138 1.107677 3.521370 2.799043 4.190040 4.816192 6.222263 3.929006 0.000000 8.871447 4.619704 4.685113 6.128958 3.937617 6.139855 2.180255 3.544409 1.105098 2.774389 2.760554 5.411925 6.474613 7.927507 5.687910 1.779298 0.000000 7.821695 4.127909 3.727567 5.616104 2.801002 5.087844 2.218618 2.910184 1.106943 2.796131 3.521965 4.182309 5.365993 6.893849 4.852495 1.803725 1.779206 0.000000 9.505906 3.372967 5.837529 7.471078 3.491777 5.941259 2.213834 2.793971 2.790773 1.105854 3.514266 4.662531 6.742784 8.217625 6.665794 3.822691 3.129972 2.590493 0.000000 10.003465 2.659715 6.564513 7.736595 3.905419 6.095709 2.194683 2.680329 3.501502 1.103145 2.781351 4.955089 7.152153 8.501487 7.110273 4.373879 3.787904 3.808831 1.790507 0.000000 10.390771 3.988347 6.491195 7.864961 4.471239 6.877358 2.196429 3.472558 2.791869 1.105893 2.765975 5.808253 7.662836 9.110578 7.299540 3.809521 2.568561 3.144633 1.792372 1.796384 0.000000 9.267801 2.603092 6.036283 6.488476 3.957940 5.572799 2.192942 2.680336 3.499919 2.784323 1.102742 4.985045 6.587794 7.746108 6.257155 3.806538 3.778829 4.375819 3.806907 2.573047 3.125202 0.000000 8.148357 3.306366 4.776741 5.065368 3.602066 5.003749 2.212551 2.803230 2.787120 3.514897 1.106216 4.729478 5.691712 6.840529 5.010623 2.590563 3.105820 3.825215 4.386734 3.806474 3.784103 1.789259 0.000000 9.703288 3.952345 5.971812 6.668710 4.520797 6.431476 2.194900 3.474870 2.792460 2.763603 1.105718 5.838145 7.153949 8.428180 6.491993 3.157867 2.555798 3.805061 3.782982 3.117025 2.531083 1.797393 1.792061 0.000000 6.165548 2.333041 4.487863 5.180367 2.070676 2.095626 4.067564 2.524487 4.817290 4.739147 4.875001 1.102721 3.437974 4.455800 4.308706 4.846096 5.876952 4.769591 4.667728 4.656667 5.816768 4.791650 4.907855 5.927397 0.000000 5.273274 3.690299 3.584969 4.816024 2.114972 2.087787 4.557803 3.276652 4.755236 5.259975 5.672599 1.105174 2.710289 3.926064 3.671021 4.700629 5.845756 4.368677 4.904789 5.503151 6.272490 5.899193 5.647180 6.622229 1.800456 0.000000 5.901830 3.235896 2.308154 4.006299 1.021671 2.900737 2.680392 2.101070 2.401188 3.769977 3.815094 2.152122 3.244252 4.771346 3.050872 2.235174 3.490295 2.201856 3.655250 4.386824 4.558319 4.422372 3.736774 4.597014 2.985287 2.477186 0.000000 3.033875 5.367876 2.505621 3.291918 3.407088 2.095916 5.791186 4.745921 5.532936 6.870462 6.666679 2.644755 1.104464 2.173334 2.151918 5.021839 6.570662 5.234148 6.641507 7.295495 7.746525 7.095914 6.274439 7.568310 3.612871 2.343484 3.220517 0.000000 4.566617 3.585827 3.634120 3.235617 2.869097 1.025233 4.785068 3.507224 5.218731 5.999926 5.094728 2.115125 2.123368 2.767413 2.777102 4.731239 6.243826 5.452192 6.199691 6.077336 6.920399 5.166415 4.594494 6.154279 2.409811 2.983870 3.373268 2.996562 0.000000 2.434522 6.353973 4.545123 3.999787 5.076271 2.693900 7.446931 6.163184 7.518088 8.574378 8.015815 3.880586 2.163909 1.100177 3.477609 6.941084 8.575602 7.421023 8.491365 8.757053 9.528032 8.197125 7.492046 9.030775 4.368200 3.866037 5.247517 2.491031 3.085796 0.000000 2.471364 6.209356 4.167800 2.769940 5.062404 2.754074 7.086070 5.975157 7.130602 8.414539 7.342990 4.208816 2.194285 1.101900 2.800293 6.377084 8.104687 7.275585 8.544206 8.623119 9.268978 7.559811 6.621938 8.311672 4.738428 4.587522 5.176936 3.098358 2.632571 1.796341 0.000000 1.385209 7.933240 3.997603 2.638108 6.240636 4.492180 8.122264 7.339196 7.668768 9.523004 8.465519 5.727940 3.193136 2.458724 2.935163 6.746976 8.507941 7.699528 9.567756 9.989767 10.230862 8.967358 7.659964 9.258904 6.572945 5.842155 5.922624 3.627607 4.663576 3.350957 2.566381 0.000000 4.795476 5.665056 0.996474 2.395069 3.672159 4.007284 4.683740 4.576632 3.726201 6.033730 5.231115 4.272424 3.311101 4.458515 1.976215 2.773165 4.403381 3.767742 6.088582 6.797756 6.497380 6.082671 4.629699 5.764136 5.284677 4.514869 2.849356 3.469205 4.310395 5.368330 4.753400 4.283645 0.000000 C9H18N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:9,10,11,14,12,13,15,8,7,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,13.1,14.1/rA:33SO1OO1NNCC3CCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s7;s7;s7;s5s6;s6;s1s13;s3s4s13;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s5;s13;s6;s14;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1513453 0.2205821 0.2033177 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= 8515 NPrTT= 41984 LenC2= 7614 LenP2D= 24539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.03D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1085.66400748233 -1085.11271521604 0.551292266291 -1085.64339452580 -0.530679309762 -1083.16935445276 2.474040073040 -1085.93090383622 -2.761549383457 -1086.00672185118 -0.075818014964 -1086.06143398705 -0.054712135869 -1086.06302568828 -0.001591701228 -1086.06339675492 -0.000371066636 -1086.06348549581 -0.000088740891 -1086.06348800823 -0.000002512426 -1086.06347842670 0.000009581529 -1086.06347838816 0.000000038543 -1086.06347860357 -0.000000215407 -1086.06347904139 -0.000000437825 -1086.06347909038 -0.000000048984 -1086.06347909126 -0.000000000879 -1086.06347909136 -0.000000000109 -1086.06347909141 -0.000000000046 -1086.06347909140 0.000000000006 -1086.06347909 20 1.081697173566e+03 -4.872433668433e+03 1.545015324922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 1.81D+02 4.20D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 8.29D+01 2.50D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 1.73D-01 7.39D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 6.98D-05 7.10D-04. 56 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 3.70D-09 7.17D-06. 4 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 5.46D-13 1.34D-07. 1 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 2.01D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.103 -5.598 132.411 2.741 0.408 111.547 244.001 -26.752 238.250 9.173 -4.046 211.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.300S 2017-07-17T11:19:51.000+02:00 -88.08414 -18.83499 -18.79030 -18.72739 -14.02204 -14.01448 -10.05583 -9.99561 -9.97328 -9.96892 -9.94091 -9.92860 -9.90092 -9.88571 -9.88476 -7.68609 -5.70928 -5.70463 -5.69471 -1.03776 -0.95886 -0.94194 -0.87008 -0.82364 -0.74678 -0.73513 -0.67689 -0.63107 -0.62391 -0.61763 -0.60425 -0.55491 -0.54653 -0.52128 -0.49533 -0.46225 -0.44961 -0.43631 -0.43236 -0.42183 -0.41111 -0.40204 -0.38930 -0.38686 -0.37133 -0.36825 -0.36041 -0.35534 -0.34761 -0.34457 -0.33778 -0.32460 -0.31976 -0.31106 -0.30380 -0.29279 -0.29258 -0.28886 -0.26365 -0.22723 -0.21310 -0.20433 -0.19361 -0.07924 -0.02385 -0.00283 0.00795 0.01829 0.06936 0.07127 0.09114 0.09814 0.09924 0.10300 0.11548 0.11790 0.12256 0.12442 0.12862 0.13940 0.15167 0.15696 0.15965 0.16559 0.16879 0.17264 0.17598 0.17980 0.19292 0.20171 0.20978 0.21276 0.21908 0.23249 0.23768 0.25151 0.25715 0.27073 0.28330 0.28584 0.28882 0.29458 0.30122 0.30975 0.32002 0.32655 0.34598 0.35344 0.37102 0.38181 0.39362 0.39604 0.40181 0.41467 0.42713 0.42952 0.45100 0.45541 0.46658 0.47261 0.48310 0.50687 0.51240 0.52362 0.53922 0.55139 0.56630 0.57618 0.59070 0.60175 0.64996 0.66846 0.67784 0.70007 0.72089 0.72786 0.75509 0.76382 0.79106 0.81095 0.83132 0.84242 0.86657 0.88402 0.91300 0.92052 0.93240 0.94699 0.95079 0.95606 0.96118 0.98280 1.01263 1.04821 1.06381 1.07112 1.08388 1.09773 1.10605 1.12188 1.13251 1.15173 1.15891 1.16814 1.19524 1.20745 1.24643 1.27163 1.33257 1.39090 1.42058 1.50270 1.59115 1.71137 1.73094 5.11782 5.14741 5.15068 7.33779 22.35684 22.42960 22.50276 22.56460 22.57983 22.61858 22.63083 22.64385 22.67451 31.47146 31.49938 41.43011 41.52174 41.57923 191.56406 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.031407 -0.291052 -0.441190 -0.228300 -0.389995 -0.297221 0.169337 0.220068 -0.750834 -0.696619 -0.699363 -0.421244 -0.071963 -0.760584 0.192490 0.199023 0.231036 0.215665 0.211139 0.253017 0.208496 0.255269 0.208216 0.206829 0.277776 0.232411 0.366457 0.260633 0.293650 0.295958 0.274930 0.126574 0.380798 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 S O O O N N C C C C C C C C C 0.095167 -0.291052 -0.060392 -0.228300 -0.023538 -0.003571 0.169337 0.220068 -0.105110 -0.023966 -0.029050 0.088942 0.188670 -0.189696 0.192490 0.00000 3.38641663e-01 1.05403156e+00 -6.71493381e-01 1.75103013e+02 -5.59754801e+00 1.32410784e+02 2.74138182e+00 4.08265798e-01 1.11547416e+02 -10.6995 0.0005 0.0019 0.0020 4.4811 10.7145 20.7985 26.7989 35.0687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2381 26.5734 34.6769 43.3564 77.6583 84.7579 119.3866 137.3850 185.7757 196.0538 209.0224 231.6488 257.8195 262.1229 266.4859 274.7829 289.1483 299.2828 337.3073 347.0601 363.0014 384.3449 443.4818 473.8966 509.0086 552.0721 565.1449 581.5286 606.4596 649.9934 678.9840 710.9295 731.1762 746.7445 766.4037 821.0449 846.7887 924.4026 933.2103 949.9121 966.1029 990.5971 998.7127 1014.7770 1021.7045 1030.0758 1079.9068 1103.9941 1139.6332 1183.1584 1187.7761 1207.6173 1234.4930 1237.8901 1243.4505 1267.0008 1286.1241 1323.2302 1349.7728 1366.8408 1369.4657 1374.3139 1398.4355 1429.7440 1442.7647 1455.1934 1459.0101 1465.8539 1472.5618 1476.4127 1486.8297 1490.1693 1501.2661 1593.6446 1652.2356 2438.5024 2962.6892 2977.1025 2980.1755 3014.4254 3044.9365 3053.1169 3055.1737 3067.8414 3069.5831 3075.6349 3090.1109 3095.4619 3101.8200 3134.2764 3498.4354 3504.4970 3547.7145 4.4491 4.6764 6.0304 5.1766 6.3619 6.0114 4.5119 7.3036 2.7788 3.2244 1.1884 2.4046 1.3247 2.3794 1.3360 1.9989 1.1669 3.0223 4.4685 2.7727 2.2996 2.3506 4.0745 3.6925 1.5095 2.6030 2.6052 1.9796 1.5695 1.8635 2.6487 2.7054 6.3494 2.1208 3.4796 1.7384 2.4452 1.6772 1.5595 1.2357 2.7552 3.8815 1.8149 2.8784 1.4497 1.6880 2.7185 1.9210 3.8427 2.3748 1.3744 2.9994 2.1037 1.5166 1.3644 2.2792 1.3299 1.4057 1.3982 1.1842 1.1974 1.1851 1.2098 1.0903 1.1046 1.0499 1.2562 1.1450 1.0505 1.0884 1.2332 1.2113 1.0612 6.3956 8.0462 1.0380 1.0361 1.0349 1.0358 1.0612 1.0789 1.0651 1.0996 1.0987 1.1004 1.0987 1.1033 1.1001 1.0992 1.1066 1.0640 1.0757 1.0776 0.0008 0.0019 0.0043 0.0057 0.0226 0.0254 0.0379 0.0812 0.0565 0.0730 0.0306 0.0760 0.0519 0.0963 0.0559 0.0889 0.0575 0.1595 0.2995 0.1968 0.1785 0.2046 0.4722 0.4886 0.2304 0.4674 0.4902 0.3944 0.3401 0.4639 0.7194 0.8056 2.0000 0.6968 1.2042 0.6904 1.0330 0.8444 0.8002 0.6570 1.5152 2.2441 1.0665 1.7464 0.8916 1.0553 1.8679 1.3794 2.9405 1.9587 1.1425 2.5772 1.8889 1.3693 1.2429 2.1557 1.2961 1.4501 1.5009 1.3036 1.3231 1.3188 1.3939 1.3131 1.3547 1.3099 1.5755 1.4496 1.3421 1.3979 1.6062 1.5848 1.4091 9.5701 12.9416 3.6367 5.3582 5.4040 5.4201 5.6815 5.8936 5.8495 6.0474 6.0923 6.1090 6.1237 6.2071 6.2105 6.2311 6.4050 7.6724 7.7837 7.9907 1.5265 0.5501 1.6615 6.2111 0.3763 1.0086 1.4426 0.9060 2.8791 2.3743 0.3938 6.2377 28.8109 9.9105 5.8011 1.0296 0.2078 6.4637 15.0502 4.3532 1.8300 2.8885 25.4975 6.3039 73.6813 94.3629 66.7266 64.7081 153.3483 72.8835 18.2347 58.4910 1.9669 2.7224 1.4987 6.9742 19.7904 3.0596 2.9364 0.6837 15.3164 17.4541 12.8040 133.1668 10.1350 21.3658 164.0037 12.6991 207.9104 68.8759 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