Gaussian 09 GINC-KIMIK2069 CBGUSER 000145889 EM64L-G09RevD.01 21-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 220.13999999999993 0 1 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11490.inp" -scrdir="/scratch/" chk=000145889.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145889 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 12 12 12 13 13 14 14 15 15 16 16 9 10 17 31 9 11 22 10 11 23 7 8 9 10 12 18 19 13 14 20 21 24 25 26 15 27 16 28 17 29 17 30 1.2305 1.2307 1.361 0.9726 1.3834 1.4402 1.0152 1.3838 1.4405 1.0152 1.5444 1.5435 1.552 1.5508 1.5141 1.0981 1.0983 1.3885 1.3887 1.0931 1.0938 1.0927 1.0922 1.0966 1.3947 1.0846 1.3949 1.0846 1.3949 1.0868 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 11 10 10 11 7 7 7 8 8 9 6 6 6 12 12 18 6 6 13 1 1 4 2 2 5 4 4 4 5 5 20 7 7 7 24 24 25 8 8 15 8 8 16 13 13 17 14 14 17 3 3 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 22 22 11 23 23 8 9 10 9 10 10 12 18 19 18 19 19 13 14 14 4 6 6 5 6 6 5 20 21 20 21 21 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 108.9087 121.4374 119.1005 119.4233 121.4269 119.0856 119.4133 107.2049 108.3326 107.8419 110.9076 111.994 110.391 111.1684 111.0347 110.824 108.7823 108.776 106.0911 119.551 119.5463 120.9027 122.3923 123.2489 114.3431 122.4376 123.1872 114.3526 111.3487 108.7148 109.1936 108.7113 109.2083 109.6448 113.6095 113.7707 108.7706 107.8627 106.3396 105.9624 119.546 122.5862 117.8582 119.5512 122.6042 117.8371 120.0138 119.3008 120.685 119.9949 119.6899 120.3149 119.984 120.0247 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 11 11 22 22 9 9 9 22 22 22 11 11 23 23 10 10 10 23 23 23 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 14 14 6 6 13 13 8 8 27 27 8 8 28 28 13 13 29 29 14 14 30 30 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 9 9 9 9 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 1 6 1 6 5 20 21 5 20 21 2 6 2 6 4 20 21 4 20 21 12 18 19 12 18 19 12 18 19 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 15 0.0065 179.9901 179.3487 0.7485 1.6264 -176.9738 39.5174 159.2579 -81.1529 -142.7676 -23.027 96.5622 -178.1176 0.2011 -1.2678 177.0508 -40.0709 -159.8136 80.5908 143.0895 23.3468 -96.2488 -178.66 -57.4058 60.2378 61.5942 -177.1516 -59.508 -57.8944 63.3598 -178.9966 -88.0826 91.9242 30.0013 -149.992 153.8191 -26.1741 23.4978 -157.9156 -93.8989 84.6877 141.3712 -40.0422 -23.9655 157.7301 93.7531 -84.5513 -142.14 39.5556 -57.5895 66.3488 -175.8072 179.846 -56.2156 61.6283 64.7066 -171.3551 -53.5111 -179.9886 1.1636 0.0046 -178.8432 179.9942 -1.0231 0.001 178.9837 -0.0082 -179.7686 178.8936 -0.8667 -0.0029 179.7889 -179.0338 0.758 179.99 0.0064 -0.2531 179.7633 -179.9844 -0.0008 0.2251 -179.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 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= 43764 LenC2= 7919 LenP2D= 26845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00247 0.00477 0.00649 0.01216 0.01372 0.01454 0.01459 0.01683 0.02015 0.02107 0.02155 0.02157 0.02158 0.02168 0.02175 0.02192 0.02222 0.02276 0.03692 0.04008 0.04775 0.04962 0.05552 0.05803 0.06069 0.06924 0.07152 0.08245 0.08807 0.09638 0.10860 0.12470 0.14481 0.15368 0.15640 0.15973 0.15992 0.16000 0.16000 0.16014 0.16031 0.16134 0.16621 0.17958 0.20843 0.21793 0.21915 0.22417 0.23060 0.23775 0.24794 0.25354 0.25553 0.26653 0.27261 0.28626 0.29411 0.30971 0.32795 0.33873 0.33959 0.34078 0.34438 0.34505 0.34732 0.35092 0.35195 0.35383 0.35505 0.35615 0.37545 0.37667 0.42266 0.42576 0.44941 0.45114 0.45150 0.45587 0.46364 0.47725 0.48137 0.48301 0.51884 0.52882 0.83519 0.90832 RFO step: Lambda=-5.34526866D-07. 1 2 3 0.00181720 0.00000221 0.00000000 0.00000188 0.00000121 0.00000121 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 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 2.39028 2.38958 2.65680 1.86950 2.62008 2.77000 1.93113 2.62035 2.76954 1.93117 2.94777 2.94337 2.94345 2.94226 2.91594 2.08797 2.08796 2.67935 2.68483 2.08399 2.09950 2.08526 2.08493 2.08886 2.66635 2.07040 2.66123 2.07022 2.67410 2.07484 2.67020 2.06723 1.93561 2.13331 2.04647 2.10134 2.13355 2.04625 2.10133 1.90255 1.92283 1.92292 1.88482 1.89130 1.93841 2.00978 1.86877 1.86832 1.91527 1.91503 1.88204 2.10179 2.11202 2.06623 2.12141 2.15466 2.00681 2.12110 2.15511 2.00679 1.90603 1.90811 1.92464 1.90830 1.92463 1.89196 1.94080 1.93988 1.91377 1.91133 1.87778 1.87817 2.11162 2.09130 2.08019 2.11405 2.09222 2.07680 2.08932 2.09171 2.10213 2.08874 2.11808 2.07632 2.14646 2.04044 2.09629 0.02196 -3.11758 3.07010 -0.04560 -0.00267 -3.11837 0.71311 2.80033 -1.40436 -2.49941 -0.41219 1.66630 -3.07620 0.04536 -0.00334 3.11823 -0.71311 -2.80021 1.40437 2.49933 0.41223 -1.66638 3.13746 -1.01104 1.00341 1.07217 -3.07633 -1.06187 -1.07249 1.06220 3.07666 -1.48731 1.56774 0.60169 -2.62644 2.70298 -0.52516 0.39567 -2.77237 -1.68048 1.43467 2.53122 -0.63682 -0.38965 2.77241 1.69046 -1.43067 -2.52514 0.63691 -1.06411 1.07017 -3.13861 3.10955 -1.03935 1.03506 1.04464 -3.10427 -1.02986 3.07386 -0.05463 0.01658 -3.11192 -3.07405 0.05076 -0.01728 3.10753 -0.00665 -3.14036 3.12193 -0.01178 0.00798 3.13910 -3.11697 0.01415 3.14067 -0.00304 -0.00886 3.13062 -3.14121 0.00237 0.01061 -3.12900 0.00000 -0.00004 -0.00003 0.00004 0.00006 0.00006 0.00004 0.00007 0.00003 0.00004 0.00004 -0.00004 0.00007 0.00001 -0.00003 0.00002 0.00004 0.00014 -0.00002 0.00005 0.00005 0.00003 0.00008 0.00004 0.00001 0.00000 0.00005 0.00005 0.00006 0.00005 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00004 -0.00005 0.00000 -0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00023 -0.00019 -0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00004 -0.00007 -0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00011 0.00002 -0.00008 -0.00004 -0.00003 -0.00008 -0.00002 -0.00004 -0.00010 0.00022 -0.00010 -0.00012 0.00010 -0.00002 -0.00006 0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00009 -0.00004 -0.00003 -0.00007 0.00000 -0.00008 -0.00005 -0.00001 -0.00004 0.00007 -0.00007 -0.00004 0.00012 -0.00005 -0.00007 0.00011 0.00009 0.00010 -0.00018 0.00031 -0.00005 -0.00025 -0.00017 -0.00007 0.00002 0.00000 0.00023 -0.00001 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-0.00014 -0.00017 0.00000 0.00019 0.00016 0.00011 0.00021 0.00010 0.00012 0.00020 -0.00032 0.00020 0.00012 -0.00023 0.00006 0.00019 0.00003 -0.00005 0.00017 0.00019 0.00013 0.00029 0.00025 0.00017 0.00004 0.00018 0.00006 0.00021 0.00017 0.00007 0.00011 -0.00015 0.00011 0.00010 -0.00030 0.00019 0.00013 -0.00031 -0.00007 0.00017 0.00008 -0.00043 -0.00026 0.00048 0.00035 -0.00007 0.00005 -0.00015 -0.00032 0.00013 -0.00004 -0.00019 0.00022 -0.00009 0.00023 -0.00010 -0.00011 0.00020 -0.00012 0.00006 0.00003 0.00016 -0.00020 0.00020 -0.00026 -0.00010 0.00032 -0.00037 0.00000 0.00043 -0.00029 -0.00015 0.00025 -0.00010 -0.00010 0.00016 -0.00007 0.00003 -0.00006 0.00003 0.00002 -0.00017 0.00015 0.00010 -0.00008 -0.00002 0.00164 0.00141 0.00016 -0.00145 0.00167 0.00006 0.00049 0.00031 0.00011 -0.00105 -0.00123 -0.00143 0.00095 -0.00051 0.00117 -0.00029 0.00060 0.00065 0.00097 0.00036 0.00040 0.00072 0.00124 0.00124 0.00138 0.00170 0.00170 0.00184 0.00092 0.00092 0.00106 -0.00001 -0.00010 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0.00001 0.00036 -0.00023 -0.00009 0.00018 -0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00008 0.00008 0.00009 -0.00008 -0.00001 0.00136 0.00120 0.00057 -0.00146 0.00194 -0.00009 0.00068 0.00053 0.00040 -0.00073 -0.00087 -0.00100 0.00173 -0.00116 0.00197 -0.00092 0.00079 0.00080 0.00098 0.00054 0.00054 0.00073 0.00263 0.00247 0.00257 0.00260 0.00244 0.00254 0.00219 0.00203 0.00213 0.00162 0.00145 0.00189 0.00172 0.00192 0.00176 -0.00140 0.00067 -0.00151 0.00056 -0.00119 0.00088 -0.00211 0.00084 -0.00235 0.00060 -0.00255 0.00040 -0.00327 -0.00319 -0.00349 -0.00311 -0.00304 -0.00334 -0.00312 -0.00304 -0.00334 -0.00009 0.00015 0.00010 0.00033 0.00008 0.00000 -0.00007 -0.00016 0.00000 -0.00011 -0.00023 -0.00034 -0.00004 0.00003 0.00004 0.00011 -0.00028 -0.00011 -0.00017 0.00000 0.00029 0.00013 0.00022 0.00007 2.39026 2.38952 2.65675 1.86952 2.62019 2.77012 1.93121 2.62049 2.76962 1.93125 2.94787 2.94327 2.94356 2.94225 2.91581 2.08800 2.08808 2.67942 2.68480 2.08411 2.09964 2.08534 2.08515 2.08902 2.66648 2.07041 2.66135 2.07028 2.67423 2.07495 2.67026 2.06730 1.93552 2.13334 2.04653 2.10116 2.13370 2.04631 2.10113 1.90256 1.92311 1.92281 1.88470 1.89099 1.93865 2.00997 1.86863 1.86839 1.91513 1.91494 1.88215 2.10201 2.11167 2.06634 2.12136 2.15483 2.00673 2.12105 2.15521 2.00668 1.90602 1.90818 1.92470 1.90815 1.92483 1.89179 1.94070 1.94009 1.91354 1.91134 1.87814 1.87794 2.11153 2.09148 2.08009 2.11401 2.09225 2.07681 2.08933 2.09168 2.10214 2.08875 2.11800 2.07640 2.14655 2.04036 2.09628 0.02332 -3.11638 3.07067 -0.04706 -0.00073 -3.11846 0.71379 2.80086 -1.40396 -2.50014 -0.41307 1.66530 -3.07448 0.04420 -0.00137 3.11731 -0.71231 -2.79941 1.40535 2.49987 0.41277 -1.66565 3.14008 -1.00857 1.00599 1.07477 -3.07389 -1.05933 -1.07030 1.06423 3.07879 -1.48569 1.56919 0.60358 -2.62472 2.70490 -0.52340 0.39427 -2.77170 -1.68198 1.43523 2.53003 -0.63594 -0.39176 2.77325 1.68811 -1.43007 -2.52769 0.63732 -1.06738 1.06698 3.14108 3.10644 -1.04239 1.03172 1.04152 -3.10731 -1.03320 3.07378 -0.05449 0.01667 -3.11159 -3.07397 0.05076 -0.01735 3.10737 -0.00666 -3.14047 3.12170 -0.01212 0.00794 3.13913 -3.11692 0.01426 3.14039 -0.00315 -0.00903 3.13062 -3.14092 0.00251 0.01083 -3.12893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000038 0.007608 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031751e-06 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 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 12 12 12 13 13 14 14 15 15 16 16 9 10 17 31 9 11 22 10 11 23 7 8 9 10 12 18 19 13 14 20 21 24 25 26 15 27 16 28 17 29 17 30 1.2649 1.2645 1.4059 0.9893 1.3865 1.4658 1.0219 1.3866 1.4656 1.0219 1.5599 1.5576 1.5576 1.557 1.5431 1.1049 1.1049 1.4179 1.4208 1.1028 1.111 1.1035 1.1033 1.1054 1.411 1.0956 1.4083 1.0955 1.4151 1.098 1.413 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 17 9 9 11 10 10 11 7 7 7 8 8 9 6 6 6 12 12 18 6 6 13 1 1 4 2 2 5 4 4 4 5 5 20 7 7 7 24 24 25 8 8 15 8 8 16 13 13 17 14 14 17 3 3 15 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 22 22 11 23 23 8 9 10 9 10 10 12 18 19 18 19 19 13 14 14 4 6 6 5 6 6 5 20 21 20 21 21 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 110.9022 122.2295 117.2543 120.3979 122.2435 117.2412 120.3973 109.0079 110.1702 110.1751 107.9921 108.3636 111.063 115.1521 107.0725 107.0468 109.737 109.7232 107.8327 120.4236 121.0097 118.3864 121.5478 123.4527 114.9818 121.5302 123.4787 114.9804 109.2074 109.3264 110.274 109.3376 110.2733 108.4014 111.1999 111.1469 109.6509 109.5112 107.589 107.6115 120.9869 119.8228 119.1861 121.1259 119.8754 118.9919 119.709 119.8464 120.443 119.6759 121.357 118.9644 122.9829 116.9085 120.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 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 31 31 11 11 22 22 9 9 9 22 22 22 11 11 23 23 10 10 10 23 23 23 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 14 14 6 6 13 13 8 8 27 27 8 8 28 28 13 13 29 29 14 14 30 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 9 9 9 9 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 1 6 1 6 5 20 21 5 20 21 2 6 2 6 4 20 21 4 20 21 12 18 19 12 18 19 12 18 19 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 1.2583 -178.6241 175.904 -2.6125 -0.153 -178.6694 40.8583 160.4472 -80.4637 -143.2059 -23.617 95.472 -176.2535 2.599 -0.1912 178.6613 -40.858 -160.44 80.4645 143.2011 23.6191 -95.4764 179.763 -57.9283 57.4914 61.4307 -176.2606 -60.8409 -61.4489 60.8598 176.2795 -85.2164 89.8251 34.4746 -150.4839 154.8693 -30.0892 22.6704 -158.8449 -96.2842 82.2005 145.028 -36.4873 -22.3254 158.8473 96.8561 -81.9713 -144.6801 36.4925 -60.9692 61.316 180.1709 178.1643 -59.5505 59.3043 59.8533 -177.8614 -59.0066 176.1194 -3.1304 0.9498 -178.3 -176.1299 2.9082 -0.9898 178.0483 -0.3811 -179.9293 178.8734 -0.6748 0.4575 179.8573 -178.589 0.8109 179.9472 -0.174 -0.5074 179.3715 -179.9779 0.136 0.6078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 220.13999999999993 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577804 0.000000 6.933134 6.961981 0.000000 2.291661 4.021696 6.762907 0.000000 4.014264 2.292713 6.792371 2.378940 0.000000 2.452918 2.451327 5.681677 2.468264 2.467788 0.000000 2.792541 2.780700 6.313483 3.736835 3.730075 1.544443 0.000000 3.324757 3.340090 4.138154 3.236694 3.253069 1.543523 2.485563 0.000000 1.230496 3.631684 6.401678 1.383385 2.822212 1.551969 2.510326 2.549666 0.000000 3.628410 1.230669 6.425448 2.825868 1.383843 1.550827 2.501615 2.565245 2.547719 0.000000 3.598268 3.599123 6.564378 1.440155 1.440455 2.780475 4.246599 3.309222 2.462931 2.463464 0.000000 3.057267 2.978116 7.810323 4.061740 4.022783 2.523206 1.514075 3.849804 2.972842 2.922906 4.666399 0.000000 3.276321 4.683663 3.658374 3.561929 4.310956 2.534623 3.275103 1.388475 2.875442 3.812494 3.948659 4.637748 0.000000 4.670642 3.303354 3.658696 4.257384 3.540625 2.534761 3.311487 1.388708 3.786205 2.881029 3.890584 4.648217 2.415975 0.000000 4.614570 5.709206 2.386571 4.759804 5.352601 3.819031 4.490212 2.404785 4.239540 4.931052 4.950550 5.929312 1.394717 2.789541 0.000000 5.690099 4.644656 2.387032 5.300609 4.754447 3.819385 4.517022 2.405214 4.903393 4.252396 4.904635 5.937705 2.789860 1.394907 2.415972 0.000000 5.667211 5.693468 1.360988 5.510196 5.537419 4.320689 5.000223 2.777166 5.085565 5.107973 5.361144 6.483268 2.416081 2.415988 1.394939 1.394907 0.000000 3.867889 2.647425 6.133230 4.605190 4.131874 2.192844 1.098091 2.707963 3.482224 2.774718 4.864619 2.137486 3.655113 3.084942 4.652921 4.219980 4.886249 0.000000 2.611679 3.864046 6.168736 4.109201 4.592923 2.190331 1.098284 2.728387 2.749622 3.474442 4.852681 2.137548 3.047952 3.730678 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13244 0.85922 0.96824 0.85424 1.05972 1.10431 1.24264 0.37113 0.25330 0.38470 1.13244 0.85921 0.96856 0.85420 1.06288 1.11107 1.23240 0.37063 0.26325 0.37454 1.13223 0.85949 0.94703 0.88142 1.04796 1.12468 1.31345 0.27303 0.30881 0.52141 1.15910 0.83114 0.82331 0.68944 1.17007 0.99316 0.97438 0.43128 0.15383 0.11361 1.15911 0.83114 0.82343 0.69056 1.16448 1.00088 0.97168 0.42429 0.17091 0.10511 1.17427 0.81373 0.71912 0.63736 0.86969 0.85285 0.90154 0.00024 0.00306 0.05317 1.17426 0.81414 0.72542 0.64002 0.89086 0.95082 0.83579 0.09100 0.17348 0.12050 1.17432 0.81382 0.75043 0.38634 0.87285 0.93548 0.80807 -0.17554 -0.25218 0.22551 1.17450 0.81393 0.78793 0.24414 0.76036 0.89076 0.84721 0.17486 0.12394 0.05991 1.17450 0.81393 0.78816 0.24136 0.76526 0.88814 0.84570 0.17318 0.13033 0.05099 1.17424 0.81432 0.74056 0.62670 0.98755 0.76847 0.89780 0.20775 0.05797 0.10903 1.17417 0.81431 0.72307 0.69264 0.87053 0.94524 0.92531 0.13731 0.24813 0.23254 1.17432 0.81395 0.75053 0.54363 0.92820 0.95225 0.76502 0.04102 0.19254 0.22472 1.17432 0.81395 0.75070 0.55012 0.93109 0.95071 0.76225 0.03790 0.17932 0.23039 1.17427 0.81407 0.74287 0.54347 0.93276 0.91406 0.81384 0.14621 0.08665 0.28237 1.17429 0.81407 0.74700 0.53936 0.93006 0.92841 0.79292 0.07782 0.12633 0.25124 1.17438 0.81399 0.77846 0.27589 0.77748 0.97775 0.81227 -0.00990 -0.09907 0.18565 0.51421 0.25108 0.51431 0.25266 0.51944 0.25229 0.51881 0.22200 0.49161 0.18112 0.49155 0.18057 0.51548 0.23726 0.51454 0.22811 0.51534 0.27108 0.51835 0.20585 0.51859 0.20588 0.51896 0.25781 0.51522 0.23015 0.49360 0.15151 1.0484 1.4066 -5.3064 5.5889 -98.2012 -104.6104 -88.8142 9.3257 11.6033 0.2938 -0.9926 -7.4018 8.3944 9.3257 11.6033 0.2938 29.3154 -4.0613 -37.4808 43.8216 47.1356 -27.2688 -30.5800 0.2417 -27.2817 -2.4873 -2995.9504 -993.5199 -817.0806 250.2096 68.4892 1.2505 1.8429 91.1334 -1.7117 -624.0684 -631.9380 -285.1051 -5.3124 66.3587 -3.1671 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 0 220.13999999999993 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694185 0.000000 7.043018 7.016377 0.000000 2.314608 4.070379 6.845958 0.000000 4.071758 2.314222 6.829159 2.389573 0.000000 2.489617 2.489028 5.802314 2.484475 2.484029 0.000000 2.864501 2.863088 6.422270 3.787312 3.787050 1.559895 0.000000 3.337086 3.347556 4.246912 3.186771 3.190632 1.557567 2.538099 0.000000 1.264880 3.694228 6.497543 1.386486 2.838626 1.557608 2.556363 2.520103 0.000000 3.695785 1.264512 6.478669 2.838852 1.386631 1.556975 2.555920 2.525514 2.567779 0.000000 3.657165 3.656839 6.603891 1.465820 1.465578 2.831917 4.331503 3.252507 2.497741 2.497822 0.000000 3.189841 3.186141 7.960872 4.233540 4.233563 2.619224 1.543050 3.955776 3.116620 3.116556 4.898288 0.000000 3.292093 4.730862 3.751795 3.553643 4.299848 2.583204 3.334319 1.417853 2.881393 3.821099 3.931223 4.741221 0.000000 4.726876 3.318986 3.698657 4.257159 3.513002 2.593196 3.387236 1.420752 3.807037 2.877696 3.869233 4.789395 2.438075 0.000000 4.640096 5.763634 2.478941 4.775504 5.360099 3.887339 4.554444 2.461925 4.265701 4.956277 4.947971 6.033141 1.410970 2.820088 0.000000 5.751748 4.667333 2.402355 5.321113 4.747370 3.893064 4.592730 2.463786 4.940387 4.266299 4.897267 6.070014 2.823170 1.408263 2.450529 0.000000 5.714876 5.735232 1.405918 5.535208 5.543230 4.397959 5.072102 2.842289 5.122987 5.132453 5.359544 6.601477 2.443832 2.439294 1.415075 1.413007 0.000000 3.932295 2.660496 6.179472 4.606614 4.117257 2.160111 1.104904 2.711470 3.492594 2.758732 4.879507 2.180214 3.674130 3.094926 4.675719 4.232922 4.905293 0.000000 2.659569 3.931285 6.192904 4.116850 4.605899 2.159767 1.104900 2.707364 2.758474 3.491850 4.878961 2.180033 3.019172 3.727707 4.174861 4.714891 4.898014 1.785871 0.000000 4.410163 4.409297 7.483026 2.105885 2.105816 3.879811 5.327524 4.348717 3.371183 3.371333 1.102798 5.715869 4.958541 4.891701 5.912626 5.854914 6.307132 5.898195 5.897648 0.000000 4.089081 4.090487 5.688265 2.124048 2.123829 3.094979 4.654670 2.946986 2.960740 2.960823 1.111010 5.506645 3.463141 3.383053 4.232120 4.165616 4.535068 5.083080 5.082515 1.795561 0.000000 2.521958 5.036094 7.491961 1.021909 3.274549 3.419775 4.593193 4.072076 2.065022 3.829539 2.169986 4.893606 4.189206 5.196611 5.349376 6.172726 6.235941 5.496988 4.793570 2.385693 2.764981 0.000000 5.037932 2.521370 7.466023 3.274570 1.021930 3.419221 4.592790 4.077242 3.829322 2.065031 2.169777 4.893564 5.242430 4.147839 6.217700 5.320903 6.248092 4.793806 5.496230 2.385656 2.764801 4.050272 0.000000 2.580809 3.882992 8.394906 3.868403 4.389142 2.903223 2.197758 4.313693 2.804725 3.533635 4.791003 1.103474 4.896420 5.362070 6.261999 6.632902 7.016124 3.104681 2.534659 5.507267 5.496725 4.331361 5.103757 0.000000 3.890922 2.576059 8.384426 4.393826 3.872011 2.904991 2.196957 4.316856 3.537567 2.806932 4.795207 1.103298 5.329270 4.939422 6.609389 6.296181 7.020977 2.532059 3.103866 5.511974 5.500235 5.108886 4.334636 1.802267 0.000000 3.979254 3.979623 8.463324 5.292606 5.294027 3.558372 2.179458 4.717418 4.103301 4.105152 5.988292 1.105375 5.406486 5.469972 6.610507 6.661707 7.160673 2.508874 2.506735 6.820312 6.551424 5.915594 5.917669 1.782329 1.782443 0.000000 2.559449 5.196305 4.640863 3.312877 4.623147 2.780008 3.397165 2.180770 2.535221 4.195474 4.075764 4.606253 1.095611 3.435232 2.167690 3.918605 3.432276 4.007393 2.878212 5.034146 3.790123 3.745195 5.625994 4.531815 5.327949 5.255865 0.000000 5.202503 2.594615 4.564209 4.559478 3.228848 2.796104 3.487103 2.183867 4.179821 2.517054 3.971203 4.692388 3.434980 1.095515 3.915349 2.163071 3.426490 3.008122 4.097560 4.919099 3.661929 5.559357 3.652556 5.388999 4.608009 5.369222 4.347569 0.000000 5.046027 6.792442 2.746651 5.377951 6.278399 4.758638 5.346699 3.452744 4.889430 5.931839 5.701251 6.771519 2.176771 3.918005 1.097958 3.447856 2.186870 5.557070 4.799167 6.601962 4.976085 5.791253 7.164495 6.891847 7.444082 7.297577 2.491698 5.013211 0.000000 6.787742 5.100973 2.596057 6.230902 5.346677 4.778205 5.415594 3.461012 5.919805 4.903573 5.634323 6.843242 3.916924 2.187051 3.434247 1.093931 2.165725 4.898135 5.624732 6.521669 4.883709 7.106609 5.757875 7.495276 6.961342 7.392517 5.012241 2.508643 4.341885 0.000000 7.176305 7.721566 0.989299 7.135988 7.417262 6.256968 6.847699 4.720843 6.773210 7.090638 7.041331 8.378415 3.942175 4.421493 2.542948 3.243799 1.986900 6.710614 6.478230 7.902866 6.121043 7.680857 8.120059 8.723234 8.898200 8.858623 4.659267 5.371934 2.388285 3.567921 0.000000 0.7464174 0.3291822 0.3206458 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 43764 LenC2= 7903 LenP2D= 26687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.463098991532 -799.299467017873 0.163631973658 -799.713774923838 -0.414307905965 -799.744583633512 -0.030808709674 -799.831851002945 -0.087267369433 -799.847947815822 -0.016096812878 -799.848895463241 -0.000947647419 -799.849019895783 -0.000124432542 -799.849026987665 -0.000007091881 -799.848833808596 0.000193179068 -799.848832460726 0.000001347870 -799.848834562931 -0.000002102205 -799.848834610917 -0.000000047986 -799.848834655473 -0.000000044556 -799.848834659632 -0.000000004160 -799.848834659936 -0.000000000304 -799.848834660005 -0.000000000069 -799.848834660024 -0.000000000019 -799.848834660 18 7.971264516693e+02 -4.375377248720e+03 1.524884084365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12478402e-01 5.53415148e-01 -2.08771592e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008352552 0.040444819 0.021221841 -0.008973146 -0.038878483 0.022097779 0.027941301 -0.016612663 -0.003099199 -0.004255218 0.004734665 0.005958432 -0.004598493 -0.004125222 0.006424113 -0.001244786 0.001043084 0.011169109 -0.004352030 0.000290412 0.002399311 -0.037792347 -0.000350797 -0.011078640 0.012375394 -0.029115238 -0.019514680 0.015407807 0.026680306 -0.022208189 0.004073270 -0.000485430 -0.011514472 -0.016052076 0.000423005 0.015597443 0.009971927 0.013060254 0.000653188 0.012198275 -0.010759073 -0.000092155 -0.004811782 0.009740602 0.001371340 0.005399400 -0.014373160 0.000073215 -0.013542046 0.002072074 0.001155742 0.003816026 -0.005273897 -0.003316119 0.003605815 0.005181394 -0.003827348 -0.000618489 -0.000182553 -0.007321458 0.010882066 -0.000417782 -0.006954861 -0.002732800 0.005403582 0.000206800 -0.002844439 -0.005391735 0.000385979 -0.000495482 0.006835838 -0.003100374 0.000562808 -0.006819697 -0.002759014 -0.002828521 0.001244911 0.006951020 -0.007148210 0.003852208 0.000143594 -0.006547557 -0.003947970 0.000249747 0.005089115 0.006616652 -0.000245813 0.005210201 -0.003092837 -0.000375858 0.010656570 0.012202729 -0.000650470 0.040444819 0.011723235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.865213893873 -799.865266518822 -0.000052624949 -799.865264796932 0.000001721890 -799.865266887301 -0.000002090369 -799.865266914884 -0.000000027583 -799.865266938183 -0.000000023299 -799.865266938616 -0.000000000434 -799.865266938697 -0.000000000081 -799.865266938705 -0.000000000008 -799.865266938705 0.000000000000 -799.865266939 10 7.960576436868e+02 -4.340312958779e+03 1.508028060056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.798850 -18.743867 -18.743375 -14.043755 -14.043389 -10.013511 -10.013092 -10.002695 -9.974864 -9.941542 -9.925588 -9.916695 -9.914346 -9.912737 -9.909777 -9.888106 -9.863520 -0.976339 -0.966200 -0.954606 -0.893400 -0.829471 -0.789824 -0.741660 -0.686940 -0.673572 -0.672178 -0.632601 -0.581164 -0.570952 -0.561168 -0.545851 -0.505796 -0.501302 -0.489753 -0.470507 -0.458267 -0.445285 -0.423150 -0.416915 -0.403104 -0.385930 -0.375583 -0.373161 -0.367754 -0.362928 -0.356307 -0.350548 -0.337464 -0.334228 -0.327297 -0.305820 -0.300779 -0.292823 -0.283808 -0.283043 -0.237688 -0.233362 -0.231857 -0.222483 -0.205175 -0.200509 -0.048836 -0.048164 -0.032849 -0.028425 0.026617 0.034486 0.053707 0.076774 0.083742 0.087594 0.102367 0.107132 0.121891 0.131434 0.136901 0.142218 0.144906 0.150863 0.157218 0.165916 0.173462 0.176928 0.192231 0.192930 0.195366 0.199305 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41.593452 29.116923 29.116986 29.116961 22.044753 22.044794 15.956574 15.956504 15.959829 15.957183 15.955969 15.954913 15.954498 15.954255 15.954305 15.954373 15.957435 15.956944 2.582768 2.305318 2.533078 2.119815 2.218781 1.524020 1.562473 1.604718 1.661786 1.644196 1.562599 1.585414 1.574100 1.591168 1.592435 1.407232 1.424855 1.456625 1.268790 1.489525 1.607539 1.365507 1.495110 1.288379 1.203246 1.432061 1.376798 2.202677 1.460344 1.528809 1.697138 1.710858 1.416377 1.878243 1.536313 1.744432 1.260651 1.483091 1.116466 1.615113 1.625693 1.972103 2.265177 2.397760 1.726045 2.016372 1.431379 1.779454 2.196170 1.470897 1.217023 1.519694 1.544375 1.554862 1.457564 1.370473 1.632177 1.136419 1.154319 1.411255 1.471982 1.556526 1.485374 1.563078 1.542513 1.724501 1.572460 1.223122 1.396003 1.217997 1.718612 1.402261 1.297481 1.255905 1.454253 1.600145 1.329760 1.833852 1.413141 1.814470 1.669425 2.573298 1.396588 1.709767 1.573103 1.661350 1.690062 1.801720 1.468194 1.980625 2.152678 2.255260 2.126647 1.577789 1.847268 2.099056 1.982185 2.473788 1.967976 2.087893 1.900416 2.514373 2.118268 2.463951 2.520046 2.422497 2.219790 2.291232 1.929615 1.945019 2.155754 2.278768 2.264795 2.463116 2.267598 2.651711 3.090786 2.210422 2.171210 2.503687 2.588201 2.398181 2.254617 2.476291 2.525630 2.373746 2.314499 2.622135 2.903236 2.711849 2.715729 2.807159 3.026265 2.997161 2.724543 2.761016 2.822747 2.963314 2.909377 2.865764 2.841898 2.982188 3.054465 2.909177 2.956728 2.745446 2.832475 2.678967 2.660754 2.604444 2.589782 2.688583 2.788794 2.723358 2.748249 3.323773 2.906986 3.335193 3.470244 3.415363 3.339915 5.065692 5.226176 5.270584 57.405502 57.400868 57.399136 57.400611 57.404976 57.408050 57.402028 57.401711 57.384199 57.398648 57.400897 57.383506 80.073481 80.074513 105.845490 105.841063 105.840281 7.960576436868D+02 PT2065.199S 2017-07-21T10:48:13.000+02:00 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.229928 -0.229181 -0.409501 -0.339330 -0.341592 -0.025035 -0.416300 0.460904 0.122454 0.128454 -0.384380 -0.763237 -0.386166 -0.380765 -0.450562 -0.381515 0.313085 0.234709 0.233023 0.228266 0.259189 0.327271 0.327878 0.247257 0.257351 0.213577 0.275795 0.275531 0.223225 0.254639 0.354884 0.00000 -10.01351 -10.01309 -10.00270 -9.97486 -9.94154 -9.92559 -9.91669 -9.91435 -9.91274 -9.90978 -9.88811 -9.86352 -0.97634 -0.96620 -0.95461 -0.89340 -0.82947 -0.78982 -0.74166 -0.68694 -0.67357 -0.67218 -0.63260 -0.58116 -0.57095 -0.56117 -0.54585 -0.50580 -0.50130 -0.48975 -0.47051 -0.45827 -0.44529 -0.42315 -0.41691 -0.40310 -0.38593 -0.37558 -0.37316 -0.36775 -0.36293 -0.35631 -0.35055 -0.33746 -0.33423 -0.32730 -0.30582 -0.30078 -0.29282 -0.28381 -0.28304 -0.23769 -0.23336 -0.23186 -0.22248 -0.20518 -0.20051 -0.04884 -0.04816 -0.03285 -0.02843 0.02662 0.03449 0.05371 0.07677 0.08374 0.08759 0.10237 0.10713 0.12189 0.13143 0.13690 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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 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 -18.79885 -18.74387 -18.74337 -14.04376 -14.04339 -10.01351 -10.01309 -10.00270 -9.97486 -9.94154 -9.92559 -9.91669 -9.91435 -9.91274 -9.90978 -9.88811 -9.86352 -0.97634 -0.96620 -0.95461 -0.89340 -0.82947 -0.78982 -0.74166 -0.68694 -0.67357 -0.67218 -0.63260 -0.58116 -0.57095 -0.56117 -0.54585 -0.50580 -0.50130 -0.48975 -0.47051 -0.45827 -0.44529 -0.42315 -0.41691 -0.40310 -0.38593 -0.37558 -0.37316 -0.36775 -0.36293 -0.35631 -0.35055 -0.33746 -0.33423 -0.32730 -0.30582 -0.30078 -0.29282 -0.28381 -0.28304 -0.23769 -0.23336 -0.23186 -0.22248 -0.20518 -0.20051 -0.04884 -0.04816 -0.03285 -0.02843 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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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 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 1.13251 0.85916 0.97063 0.86922 1.05308 1.08207 1.24381 0.38121 0.26302 0.40401 1.13251 0.85916 0.97108 0.86836 1.05268 1.09253 1.23332 0.37959 0.27131 0.39416 1.13231 0.85944 0.94881 0.89917 1.01515 1.12350 1.31504 0.27609 0.33041 0.53160 1.15914 0.83114 0.82297 0.70405 1.16131 0.99255 0.96628 0.42689 0.16796 0.11255 1.15914 0.83114 0.82318 0.70311 1.16068 0.99570 0.96378 0.42642 0.17743 0.10384 1.17432 0.81374 0.71829 0.65262 0.85900 0.84542 0.89864 -0.01616 -0.00352 0.05946 1.17431 0.81415 0.72478 0.66016 0.88756 0.94691 0.81882 0.09875 0.15832 0.11174 1.17438 0.81388 0.74693 0.42648 0.86236 0.91966 0.80036 -0.16246 -0.22083 0.23506 1.17456 0.81394 0.78776 0.26705 0.74680 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29 30 31 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258715 -0.254688 -0.431520 -0.344838 -0.344423 -0.001827 -0.395498 0.404178 0.134446 0.127665 -0.366954 -0.733195 -0.357021 -0.357434 -0.401051 -0.364493 0.282180 0.225264 0.223693 0.230858 0.259844 0.329307 0.330399 0.242085 0.243163 0.211602 0.269297 0.267937 0.221722 0.253077 0.354939 0.00000 5.03779492e-01 5.65495487e-01 -2.10586588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2805 1.4373 -5.3526 5.6882 -97.4849 -106.1329 -88.2430 9.4075 11.5055 0.6086 -0.1980 -8.8459 9.0439 9.4075 11.5055 0.6086 45.7157 -3.0102 -37.7217 45.7460 49.2011 -23.4682 -31.9974 0.0060 -26.3989 -2.1114 -2964.1927 -1035.9903 -853.2560 267.2819 81.8125 3.7519 0.5305 102.6839 -5.2224 -643.3363 -650.0180 -297.0250 -4.3517 71.0839 -2.0500 0 -799.8652669 4.033E-9 5.463E-5 -0.1472019,-6.5767212,6.7239231,6.9942744,8.5540788,0.452459 C01 [X(C12H14N2O3)] 0.5037795 0.5654955 -2.1058659 @ -0.000086739 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-0.000040832 -0.000032707 -0.000014949 0.000032952 0.000034200 -0.000004999 -0.000008874 -0.000027615 -0.000006047 0.000025735 0.000037730 0.000007111 220.13999999999993 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145889 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12074.inp" -scrdir="/scratch/" chk=000145889-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 000145889 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000517 0.000099 0.115208 0.031061 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.334552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.3620199010 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694184 0.000000 7.043018 7.016377 0.000000 2.314607 4.070379 6.845958 0.000000 4.071758 2.314221 6.829159 2.389573 0.000000 2.489617 2.489028 5.802314 2.484475 2.484029 0.000000 2.864501 2.863088 6.422270 3.787312 3.787050 1.559895 0.000000 3.337086 3.347555 4.246912 3.186770 3.190631 1.557566 2.538099 0.000000 1.264880 3.694228 6.497543 1.386485 2.838626 1.557609 2.556363 2.520103 0.000000 3.695786 1.264511 6.478670 2.838853 1.386631 1.556975 2.555920 2.525514 2.567780 0.000000 3.657166 3.656839 6.603891 1.465820 1.465578 2.831917 4.331503 3.252507 2.497741 2.497822 0.000000 3.189840 3.186141 7.960872 4.233539 4.233562 2.619224 1.543050 3.955776 3.116619 3.116556 4.898288 0.000000 3.292094 4.730862 3.751794 3.553643 4.299848 2.583204 3.334319 1.417853 2.881394 3.821099 3.931223 4.741221 0.000000 4.726876 3.318986 3.698657 4.257159 3.513001 2.593196 3.387236 1.420752 3.807037 2.877696 3.869232 4.789395 2.438075 0.000000 4.640096 5.763634 2.478941 4.775504 5.360098 3.887338 4.554444 2.461925 4.265700 4.956277 4.947970 6.033140 1.410969 2.820087 0.000000 5.751748 4.667333 2.402354 5.321113 4.747370 3.893065 4.592730 2.463786 4.940387 4.266299 4.897267 6.070014 2.823169 1.408264 2.450529 0.000000 5.714877 5.735233 1.405918 5.535209 5.543231 4.397959 5.072102 2.842289 5.122988 5.132454 5.359544 6.601477 2.443832 2.439294 1.415075 1.413007 0.000000 3.932296 2.660496 6.179472 4.606614 4.117257 2.160112 1.104904 2.711471 3.492594 2.758731 4.879508 2.180214 3.674131 3.094926 4.675719 4.232922 4.905294 0.000000 2.659569 3.931285 6.192904 4.116851 4.605899 2.159767 1.104900 2.707365 2.758475 3.491850 4.878962 2.180033 3.019173 3.727707 4.174861 4.714891 4.898014 1.785872 0.000000 4.410163 4.409296 7.483027 2.105885 2.105816 3.879811 5.327524 4.348717 3.371183 3.371334 1.102798 5.715868 4.958541 4.891701 5.912626 5.854914 6.307132 5.898195 5.897649 0.000000 4.089081 4.090486 5.688264 2.124048 2.123829 3.094979 4.654670 2.946985 2.960740 2.960823 1.111009 5.506644 3.463141 3.383052 4.232119 4.165616 4.535068 5.083079 5.082516 1.795562 0.000000 2.521958 5.036093 7.491961 1.021908 3.274548 3.419774 4.593192 4.072075 2.065021 3.829539 2.169986 4.893606 4.189206 5.196610 5.349375 6.172725 6.235941 5.496988 4.793570 2.385693 2.764981 0.000000 5.037931 2.521369 7.466023 3.274570 1.021930 3.419220 4.592789 4.077241 3.829321 2.065030 2.169777 4.893563 5.242430 4.147838 6.217700 5.320903 6.248092 4.793805 5.496229 2.385655 2.764801 4.050271 0.000000 2.580809 3.882992 8.394906 3.868403 4.389141 2.903223 2.197758 4.313693 2.804725 3.533635 4.791003 1.103474 4.896421 5.362070 6.261999 6.632902 7.016125 3.104681 2.534659 5.507267 5.496725 4.331361 5.103756 0.000000 3.890922 2.576059 8.384426 4.393826 3.872012 2.904991 2.196957 4.316856 3.537566 2.806932 4.795208 1.103298 5.329270 4.939422 6.609388 6.296181 7.020977 2.532058 3.103866 5.511974 5.500235 5.108886 4.334636 1.802267 0.000000 3.979254 3.979623 8.463324 5.292606 5.294027 3.558372 2.179458 4.717418 4.103301 4.105152 5.988292 1.105376 5.406486 5.469972 6.610506 6.661707 7.160673 2.508874 2.506735 6.820312 6.551424 5.915594 5.917669 1.782329 1.782443 0.000000 2.559449 5.196305 4.640863 3.312876 4.623146 2.780008 3.397165 2.180771 2.535221 4.195475 4.075764 4.606253 1.095611 3.435232 2.167690 3.918605 3.432277 4.007393 2.878212 5.034146 3.790123 3.745195 5.625994 4.531815 5.327949 5.255865 0.000000 5.202503 2.594616 4.564209 4.559479 3.228848 2.796104 3.487103 2.183867 4.179821 2.517054 3.971204 4.692388 3.434980 1.095515 3.915348 2.163072 3.426490 3.008122 4.097561 4.919100 3.661929 5.559357 3.652556 5.389000 4.608009 5.369223 4.347569 0.000000 5.046027 6.792442 2.746651 5.377950 6.278398 4.758638 5.346699 3.452744 4.889430 5.931839 5.701251 6.771518 2.176771 3.918005 1.097958 3.447855 2.186870 5.557070 4.799167 6.601962 4.976085 5.791253 7.164494 6.891847 7.444082 7.297577 2.491698 5.013211 0.000000 6.787742 5.100972 2.596058 6.230902 5.346677 4.778205 5.415594 3.461012 5.919805 4.903573 5.634323 6.843242 3.916923 2.187051 3.434248 1.093931 2.165726 4.898135 5.624733 6.521669 4.883709 7.106608 5.757874 7.495276 6.961341 7.392517 5.012241 2.508642 4.341886 0.000000 7.176305 7.721565 0.989299 7.135988 7.417262 6.256968 6.847699 4.720843 6.773211 7.090638 7.041331 8.378415 3.942175 4.421492 2.542948 3.243798 1.986900 6.710614 6.478230 7.902866 6.121043 7.680856 8.120059 8.723234 8.898199 8.858623 4.659268 5.371934 2.388285 3.567922 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:12,7,13,14,15,16,11,8,17,9,10,6,4,5,3,1,2/E:(3,4)(5,6)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:31O1O1ONNCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4s5;s7;s8;s8;s13;s14;s3s15s16;s7;s7;s11;s11;s4;s5;s12;s12;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7464175 0.3291822 0.3206458 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= 43764 LenC2= 7903 LenP2D= 26687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.489949358039 -799.226007327812 0.263942030227 -799.727666624839 -0.501659297026 -799.803372714131 -0.075706089292 -799.846672182755 -0.043299468624 -799.864404020937 -0.017731838182 -799.865127844904 -0.000723823967 -799.865203248155 -0.000075403251 -799.865212387705 -0.000009139550 -799.865248418747 -0.000036031042 -799.865246607187 0.000001811560 -799.865248953362 -0.000002346175 -799.865248918584 0.000000034779 -799.865248991604 -0.000000073021 -799.865248995368 -0.000000003764 -799.865248995426 -0.000000000058 -799.865248995498 -0.000000000072 -799.865248995472 0.000000000026 -799.865248995 18 7.960578000411e+02 -4.340313178901e+03 1.508028109963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023960. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 2.83D+02 8.79D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.01D+02 2.27D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 4.28D-01 7.65D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.85D-04 1.98D-03. 69 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 3.20D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 4.96D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.25D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.53D-15 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.193 -0.974 141.781 4.327 -4.514 122.055 295.633 2.278 302.697 11.683 -21.114 218.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2047.500S 2017-07-21T10:56:54.000+02:00 -18.79886 -18.74387 -18.74338 -14.04374 -14.04338 -10.01350 -10.01308 -10.00269 -9.97487 -9.94152 -9.92560 -9.91670 -9.91436 -9.91275 -9.90979 -9.88809 -9.86351 -0.97634 -0.96620 -0.95461 -0.89340 -0.82947 -0.78983 -0.74166 -0.68695 -0.67357 -0.67217 -0.63260 -0.58117 -0.57095 -0.56117 -0.54585 -0.50579 -0.50131 -0.48975 -0.47050 -0.45827 -0.44528 -0.42315 -0.41692 -0.40311 -0.38593 -0.37558 -0.37316 -0.36775 -0.36293 -0.35631 -0.35055 -0.33746 -0.33422 -0.32730 -0.30582 -0.30078 -0.29282 -0.28381 -0.28304 -0.23769 -0.23336 -0.23185 -0.22248 -0.20518 -0.20052 -0.04883 -0.04818 -0.03285 -0.02842 0.02661 0.03449 0.05372 0.07678 0.08374 0.08759 0.10238 0.10715 0.12189 0.13146 0.13690 0.14222 0.14492 0.15087 0.15722 0.16592 0.17348 0.17693 0.19223 0.19292 0.19536 0.19931 0.21742 0.22979 0.23251 0.24154 0.24537 0.24899 0.26703 0.27084 0.27554 0.29018 0.29760 0.30030 0.30139 0.30829 0.32817 0.33906 0.34041 0.35080 0.36418 0.36875 0.37266 0.38318 0.39070 0.39358 0.40428 0.40655 0.42399 0.43199 0.43604 0.43918 0.45880 0.47509 0.48396 0.49255 0.49862 0.50548 0.51415 0.53524 0.53781 0.56289 0.58071 0.58298 0.59669 0.60216 0.61294 0.62443 0.64269 0.66760 0.69168 0.70152 0.71196 0.72679 0.73122 0.76264 0.77585 0.79392 0.81131 0.82690 0.83638 0.84107 0.84966 0.85869 0.89086 0.90460 0.91380 0.94458 0.94929 0.97563 0.98521 1.00829 1.02473 1.03840 1.04997 1.06310 1.07655 1.09417 1.12078 1.13886 1.15182 1.16109 1.21773 1.22704 1.24499 1.26139 1.33966 1.40820 1.42427 1.43698 1.48539 1.52752 1.72084 1.75841 1.79260 22.29397 22.46174 22.49873 22.52109 22.54380 22.57362 22.59404 22.64703 22.69134 22.70550 22.72293 22.77840 31.46796 31.49790 41.51374 41.58116 41.59345 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258757 -0.254648 -0.431519 -0.345012 -0.344471 -0.001154 -0.395607 0.404136 0.134538 0.127461 -0.366833 -0.733229 -0.357116 -0.357729 -0.400954 -0.364549 0.282124 0.225233 0.223684 0.230858 0.259820 0.329293 0.330395 0.242075 0.243144 0.211613 0.269370 0.268038 0.221742 0.253106 0.354949 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 O O O N N C C C C C C C C C C C C -0.258757 -0.254648 -0.076570 -0.015719 -0.014075 -0.001154 0.053310 0.404136 0.134538 0.127461 0.123845 -0.036397 -0.087746 -0.089692 -0.179213 -0.111442 0.282124 0.00000 5.57576821e-01 -1.65689511e-02 2.16737003e+00 1.76193121e+02 -9.74178742e-01 1.41781089e+02 4.32691264e+00 -4.51384926e+00 1.22055480e+02 -12.8742 0.0005 0.0007 0.0010 3.8160 9.2405 20.9956 51.2557 79.5476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9493 51.0710 79.5383 110.4764 134.1364 147.4015 162.4446 171.9025 204.4390 231.8911 262.6809 281.0543 307.3811 359.9503 365.6653 366.2773 404.6887 411.3634 456.5972 474.5548 488.0807 507.8353 538.6793 557.7262 567.8876 622.3542 633.7874 689.0288 690.1647 727.8145 752.1810 771.3858 803.3550 813.4124 839.6553 896.1983 921.6353 934.5727 951.7124 971.7331 984.5408 1005.2970 1076.7753 1086.6206 1091.9071 1110.4746 1135.3809 1144.4449 1150.5226 1172.5388 1192.8765 1228.2639 1253.2416 1264.4742 1295.2523 1323.8447 1328.3021 1347.4685 1349.9376 1382.4521 1385.3376 1418.5081 1423.3646 1424.7492 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