Gaussian 09 GINC-KIMIK2075 CBGUSER 000199230 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21694.inp" -scrdir="/scratch/" chk=000199230.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199230 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 8 9 10 10 10 12 12 12 13 13 13 7 5 7 8 10 12 13 5 6 14 15 16 17 7 18 19 9 20 21 11 11 22 23 24 25 26 27 28 29 1.2649 1.4724 1.3902 1.4702 1.4885 1.4782 1.4771 1.5658 1.555 1.1023 1.1022 1.1064 1.1081 1.5344 1.1035 1.1043 1.4788 1.1077 1.1095 1.2521 1.4755 1.1233 1.1077 1.1029 1.1201 1.1043 1.105 1.1041 1.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 10 10 12 5 5 5 6 6 14 2 2 2 4 4 16 4 4 4 7 7 18 1 1 2 2 2 2 9 9 20 3 3 3 11 11 22 3 3 3 24 24 25 3 3 3 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 8 8 12 13 13 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 2 6 6 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.2961 122.6785 121.937 112.5013 110.8685 112.305 106.1079 110.2487 110.6113 111.1158 111.4193 107.377 104.4325 110.1443 110.3736 112.2276 112.076 107.5987 106.1879 113.2312 113.0353 108.7813 108.6223 106.859 125.0253 127.0966 107.8748 112.9058 105.8499 109.7272 110.952 109.4336 107.8064 112.966 111.6162 107.7382 108.5705 109.1083 106.6222 109.5496 113.1287 109.3602 108.0527 108.4094 108.2257 109.865 109.3716 113.5172 107.9636 108.1086 107.8511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 8 9 8 9 9 11 9 11 11 10 11 10 14 24 14 24 -1 -1 -2 -2 178.6452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5023 179.1264 180.8902 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 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 16 17 4 16 17 1 6 1 6 9 20 21 9 20 21 11 22 23 11 22 23 24 25 26 24 25 26 27 28 29 27 28 29 2 16 17 2 16 17 2 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 3 22 23 3 22 23 3 22 23 -0.0133 -120.7086 120.6211 176.626 55.9307 -62.7395 178.6481 -1.9738 1.9813 -178.6406 -59.5669 178.8657 62.7928 116.8525 -4.7149 -120.7878 -61.8789 60.8032 177.5348 171.4247 -65.8932 50.8383 56.6179 -63.9967 175.302 -177.4592 61.9263 -58.7751 -58.3197 -176.6555 62.855 174.8755 56.5397 -63.9498 1.95 121.2463 -117.5422 -118.4615 0.8349 122.0464 122.9288 -117.7748 3.4367 -3.0523 -122.3559 115.9442 116.7951 -2.5085 -124.2084 -123.5086 117.1877 -4.5121 -177.5418 3.0967 -55.3641 125.2744 60.6023 -118.7592 -5.5633 -130.0063 114.2516 113.1923 -11.2507 -126.9928 -127.652 107.905 -7.8372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5554 LenP2D= 18519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.27D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00160 0.00333 0.00581 0.00659 0.00682 0.00748 0.01061 0.02152 0.02336 0.02769 0.02966 0.03170 0.03207 0.03712 0.04009 0.04604 0.05018 0.05242 0.05609 0.05694 0.05785 0.06942 0.06982 0.07017 0.07367 0.07430 0.07456 0.07788 0.08328 0.08418 0.08843 0.09991 0.10315 0.11065 0.11583 0.13396 0.13892 0.15985 0.16008 0.16011 0.16020 0.16051 0.16084 0.17569 0.18890 0.21595 0.22129 0.23032 0.23648 0.24486 0.25107 0.25934 0.27170 0.28408 0.31225 0.31497 0.31563 0.32639 0.32781 0.32839 0.32939 0.33019 0.33134 0.33184 0.33215 0.33236 0.33313 0.33379 0.33510 0.33593 0.33971 0.34340 0.34663 0.34852 0.35286 0.35415 0.36099 0.45443 0.78079 1.00560 RFO step: Lambda=-1.66034731D-08. 1 2 3 0.00245460 0.00000300 0.00000000 0.00000161 0.00000005 0.00000005 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 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 2.38950 2.78792 2.63160 2.77772 2.81083 2.79259 2.79074 2.94335 2.93115 2.08590 2.08302 2.08690 2.09813 2.90501 2.08185 2.09125 2.79093 2.09371 2.09883 2.33140 2.78786 2.12395 2.09362 2.08385 2.11696 2.08659 2.08844 2.08634 2.11817 1.99449 2.15799 2.12912 1.96769 1.93507 1.96152 1.82336 1.90979 1.95158 1.91836 1.97395 1.88605 1.79791 1.92796 1.93054 1.96526 1.95317 1.88857 1.82480 1.98924 1.96107 1.92087 1.89114 1.87477 2.18355 2.22804 1.87139 1.97548 1.84401 1.92367 1.93970 1.90564 1.87211 1.97783 1.95016 1.87896 1.88843 1.90619 1.85823 1.91213 1.97436 1.90771 1.88817 1.89059 1.88902 1.91822 1.90846 1.98145 1.88432 1.88648 1.88223 3.13237 3.15052 3.12664 3.16365 -0.28259 -2.38537 1.80727 2.91849 0.81571 -1.27483 -3.10566 0.01566 -0.02246 3.09886 -0.98714 -3.11349 1.15258 2.21840 0.09205 -1.92507 -1.05762 1.08125 3.11566 3.00906 -1.13525 0.89915 0.99854 -1.10953 3.06762 -3.08227 1.09284 -1.01318 -1.00638 -3.07189 1.10870 3.05691 0.99140 -1.11120 0.42255 2.49958 -1.65161 -1.63074 0.44629 2.57828 2.56349 -1.64267 0.48933 -0.42091 -2.51906 1.62628 1.62649 -0.47166 -2.60951 -2.54719 1.63785 -0.50000 -2.90137 0.26117 -0.75811 2.40443 1.28714 -1.83351 -0.73978 -2.91376 1.36054 1.33854 -0.83545 -2.84433 -2.88417 1.22503 -0.78386 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00007 0.00006 0.00001 0.00002 0.00001 -0.00008 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00044 0.00044 0.00049 0.00051 0.00051 0.00056 0.00047 0.00046 0.00052 -0.00045 -0.00047 -0.00050 -0.00052 -0.00055 -0.00058 -0.00046 -0.00049 -0.00052 0.00014 0.00028 0.00018 0.00032 0.00022 0.00036 0.00167 0.00171 0.00172 0.00168 0.00172 0.00173 0.00166 0.00169 0.00171 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00014 -0.00011 -0.00006 0.00003 0.00008 -0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00009 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00008 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00001 0.00010 0.00000 -0.00004 0.00008 0.00004 -0.00005 0.00001 -0.00009 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00028 0.00015 0.00003 -0.00010 -0.00011 -0.00010 -0.00002 0.00054 0.00054 0.00062 0.00011 0.00026 -0.00052 -0.00038 -0.00024 -0.00031 -0.00025 0.00045 0.00038 0.00045 -0.00025 -0.00015 -0.00015 -0.00019 -0.00009 -0.00009 -0.00006 -0.00007 -0.00003 -0.00014 -0.00015 -0.00012 -0.00028 -0.00030 -0.00029 -0.00033 -0.00035 -0.00034 -0.00008 -0.00010 -0.00009 -0.00015 -0.00017 -0.00016 -0.00015 -0.00016 -0.00016 0.00022 0.00014 0.00014 0.00034 0.00026 0.00025 0.00025 0.00017 0.00017 -0.00014 -0.00029 -0.00011 -0.00026 -0.00011 -0.00026 0.00218 0.00198 0.00199 0.00212 0.00191 0.00192 0.00225 0.00205 0.00206 0.00001 0.00003 0.00003 0.00001 0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00007 -0.00010 -0.00007 -0.00004 0.00006 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 0.00005 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00009 -0.00009 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00009 0.00004 -0.00006 0.00006 0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00027 0.00018 0.00001 -0.00005 -0.00040 -0.00042 -0.00038 0.00036 0.00034 0.00038 0.00025 0.00026 -0.00049 -0.00048 -0.00028 -0.00034 -0.00026 0.00054 0.00048 0.00056 -0.00031 -0.00024 -0.00023 -0.00019 -0.00012 -0.00012 0.00000 0.00001 0.00003 -0.00013 -0.00013 -0.00010 -0.00035 -0.00037 -0.00036 -0.00031 -0.00033 -0.00032 0.00036 0.00034 0.00040 0.00036 0.00034 0.00040 0.00032 0.00030 0.00036 -0.00023 -0.00034 -0.00037 -0.00018 -0.00029 -0.00032 -0.00021 -0.00032 -0.00035 0.00000 -0.00001 0.00007 0.00006 0.00011 0.00009 0.00385 0.00369 0.00371 0.00379 0.00363 0.00365 0.00390 0.00374 0.00376 2.38951 2.78795 2.63163 2.77772 2.81086 2.79264 2.79075 2.94331 2.93118 2.08589 2.08301 2.08689 2.09813 2.90502 2.08183 2.09127 2.79088 2.09373 2.09884 2.33138 2.78787 2.12397 2.09363 2.08385 2.11695 2.08659 2.08844 2.08634 2.11817 1.99446 2.15801 2.12909 1.96776 1.93496 1.96145 1.82332 1.90985 1.95160 1.91834 1.97394 1.88604 1.79786 1.92795 1.93051 1.96531 1.95322 1.88856 1.82477 1.98928 1.96103 1.92096 1.89105 1.87480 2.18357 2.22804 1.87137 1.97544 1.84397 1.92368 1.93979 1.90568 1.87205 1.97790 1.95019 1.87894 1.88843 1.90611 1.85824 1.91214 1.97432 1.90769 1.88819 1.89062 1.88903 1.91823 1.90845 1.98141 1.88434 1.88649 1.88225 3.13210 3.15070 3.12665 3.16360 -0.28299 -2.38580 1.80689 2.91885 0.81605 -1.27445 -3.10541 0.01592 -0.02295 3.09838 -0.98742 -3.11383 1.15232 2.21894 0.09253 -1.92451 -1.05793 1.08101 3.11543 3.00887 -1.13538 0.89904 0.99854 -1.10953 3.06766 -3.08240 1.09271 -1.01328 -1.00673 -3.07226 1.10834 3.05660 0.99107 -1.11152 0.42291 2.49992 -1.65121 -1.63037 0.44664 2.57869 2.56381 -1.64237 0.48969 -0.42113 -2.51939 1.62591 1.62631 -0.47195 -2.60983 -2.54739 1.63753 -0.50035 -2.90137 0.26116 -0.75804 2.40449 1.28724 -1.83341 -0.73592 -2.91008 1.36425 1.34233 -0.83182 -2.84068 -2.88027 1.22877 -0.78009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.009249 0.002455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.971797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 8 9 10 10 10 12 12 12 13 13 13 7 5 7 8 10 12 13 5 6 14 15 16 17 7 18 19 9 20 21 11 11 22 23 24 25 26 27 28 29 1.2645 1.4753 1.3926 1.4699 1.4874 1.4778 1.4768 1.5576 1.5511 1.1038 1.1023 1.1043 1.1103 1.5373 1.1017 1.1066 1.4769 1.1079 1.1107 1.2337 1.4753 1.1239 1.1079 1.1027 1.1202 1.1042 1.1052 1.104 1.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 7 10 10 12 5 5 5 6 6 14 2 2 2 4 4 16 4 4 4 7 7 18 1 1 2 2 2 2 9 9 20 3 3 3 11 11 22 3 3 3 24 24 25 3 3 3 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 8 8 12 13 13 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 2 6 6 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.2761 123.6435 121.9896 112.7402 110.8711 112.3868 104.4709 109.4227 111.8175 109.9137 113.0991 108.0625 103.0124 110.4641 110.612 112.6009 111.9083 108.207 104.5532 113.9752 112.3608 110.0579 108.3541 107.4163 125.1085 127.6574 107.2225 113.1866 105.6541 110.2181 111.1369 109.1853 107.264 113.3214 111.7361 107.6567 108.1989 109.2167 106.4687 109.5572 113.1227 109.3038 108.1842 108.3229 108.2326 109.9061 109.3465 113.5286 107.9634 108.0873 107.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 8 9 8 9 11 9 11 10 11 14 24 14 -1 -1 -2 179.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5115 179.1432 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 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 2 2 2 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 16 17 4 16 17 1 6 1 6 9 20 21 9 20 21 11 22 23 11 22 23 24 25 26 24 25 26 27 28 29 27 28 29 2 16 17 2 16 17 2 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 3 22 23 3 22 23 3 22 -16.1913 -136.6719 103.5488 167.2174 46.7368 -73.0425 -177.9411 0.8972 -1.2868 177.5515 -56.5587 -178.39 66.0379 127.1052 5.274 -110.2982 -60.5971 61.9513 178.5142 172.4064 -65.0453 51.5177 57.212 -63.5717 175.7619 -176.6009 62.6154 -58.051 -57.6614 -176.0063 63.5236 175.1478 56.8029 -63.6672 24.2104 143.2153 -94.6305 -93.4344 25.5706 147.7247 146.8772 -94.1179 28.0363 -24.1162 -144.3312 93.1789 93.1911 -27.024 -149.5138 -145.9432 93.8418 -28.6481 -166.2363 14.9641 -43.4365 137.7639 73.7475 -105.0521 -42.3862 -166.9464 77.953 76.6925 -47.8677 -162.9684 -165.2508 70.189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356098 0.000000 6.753796 5.352840 0.000000 3.703517 2.401828 6.268221 0.000000 3.624794 1.472410 5.294718 1.565751 0.000000 2.509117 2.365659 6.817643 1.554980 2.494103 0.000000 1.264933 1.390184 6.218561 2.470342 2.418654 1.534371 0.000000 2.901912 1.470217 4.982472 3.825433 2.582082 3.780970 2.501303 0.000000 3.943204 2.457844 3.588221 4.460098 3.122731 4.652296 3.526240 1.478841 0.000000 6.342399 4.956653 1.488477 6.383954 5.163982 6.817568 5.936280 4.206195 2.727518 0.000000 5.002326 3.559291 2.471152 5.247534 3.950655 5.579616 4.585320 2.730695 1.252113 1.475509 0.000000 6.194444 5.218759 1.478214 6.007719 5.316137 6.310856 5.778353 5.058986 3.836585 2.466739 2.979636 0.000000 8.216285 6.813277 1.477111 7.631565 6.676673 8.250869 7.693905 6.392856 4.959911 2.442099 3.764174 2.454465 0.000000 4.375951 3.140702 5.959570 1.102283 2.204826 2.206346 3.202877 4.484949 4.819582 6.331322 5.386829 5.605065 7.241854 0.000000 4.442144 3.175328 7.173791 1.102186 2.209391 2.210105 3.253139 4.546733 5.298572 7.267237 6.122358 7.017757 8.497200 1.776381 0.000000 4.290035 2.124637 4.326184 2.232992 1.106373 3.271644 3.159435 2.859723 2.835138 4.357589 3.339498 4.452162 5.659747 2.365841 2.953907 0.000000 4.303842 2.128813 5.894986 2.232387 1.108079 3.245080 3.162607 2.909616 3.563064 5.628676 4.416002 6.136335 7.209563 2.972861 2.371014 1.786960 0.000000 2.819125 3.131104 6.869264 2.233650 3.286727 1.103457 2.159197 4.460602 5.131918 7.036223 5.920764 6.145645 8.263639 2.387794 2.959210 3.821975 4.178667 0.000000 2.845836 3.087257 7.886951 2.231867 3.239883 1.104284 2.157745 4.432860 5.500405 7.815720 6.518639 7.405006 9.326800 2.991550 2.390965 4.165109 3.724989 1.773090 0.000000 2.387408 2.068351 5.574106 4.442166 3.450422 4.006157 2.512427 1.107688 2.141368 4.727628 3.303311 5.466555 6.975449 5.132501 5.187347 3.825371 3.845532 4.583110 4.550285 0.000000 3.657171 2.119829 5.596463 4.257071 2.900200 4.383872 3.225023 1.109483 2.123611 4.691218 3.270742 5.899580 6.930050 5.030769 4.759663 3.271287 2.791987 5.220722 4.869785 1.791524 0.000000 6.626227 5.576249 2.170080 7.190220 6.005164 7.434834 6.423556 4.685808 3.257421 1.123296 2.120049 2.766818 2.777697 7.167552 8.123029 5.288339 6.514469 7.588262 8.419033 4.975423 5.217258 0.000000 7.115731 5.513573 2.108835 6.908513 5.576995 7.496960 6.636418 4.685058 3.262495 1.107686 2.115219 3.402534 2.590647 6.893222 7.689534 4.750370 5.849733 7.821719 8.457210 5.310390 4.935202 1.789030 0.000000 5.112287 4.220227 2.119590 5.062033 4.424797 5.250120 4.692607 4.184175 3.143411 2.690725 2.605962 1.102923 3.403478 4.739522 6.108975 3.680511 5.323196 5.096516 6.337371 4.558254 5.110514 3.082545 3.705415 0.000000 6.515259 5.859955 2.177240 6.859967 6.171486 6.971357 6.304158 5.549601 4.323948 2.810565 3.447140 1.120067 2.783534 6.510561 7.907734 5.394734 7.010757 6.741926 8.043414 5.767615 6.427183 2.643049 3.789583 1.799065 0.000000 6.788468 5.805123 2.118217 6.179518 5.700705 6.572632 6.282142 5.867934 4.736806 3.414582 3.948415 1.104286 2.694517 5.591377 7.155987 4.787092 6.554338 6.290474 7.675889 6.328447 6.715143 3.788877 4.216260 1.790293 1.802135 0.000000 8.744148 7.134451 2.124202 7.974860 6.899541 8.725203 8.155639 6.631681 5.201653 2.678465 4.006601 3.406961 1.105027 7.644502 8.753722 5.871821 7.275115 8.855512 9.769871 7.304255 7.004958 3.136153 2.343986 4.227972 3.809452 3.678670 0.000000 8.672639 7.280630 2.117254 7.780343 7.001320 8.459549 8.083359 7.057244 5.690597 3.397870 4.573754 2.676832 1.104090 7.243780 8.627578 5.942778 7.586906 8.375098 9.550826 7.671889 7.647007 3.788043 3.602102 3.675768 3.095738 2.442221 1.786800 0.000000 8.601967 7.420692 2.181475 8.431174 7.465049 8.902165 8.227252 6.872449 5.413489 2.776852 4.187705 2.805138 1.120676 8.077990 9.349536 6.504935 8.036036 8.866888 9.978063 7.313357 7.446859 2.643814 2.997841 3.813799 2.670053 3.152221 1.801894 1.798199 0.000000 1.4049725 0.3231148 0.3052461 -9.94763 -9.93880 -9.91500 -9.91254 -9.91146 -9.91076 -9.90815 -9.90674 -0.93999 -0.86393 -0.84280 -0.73924 -0.69894 -0.66448 -0.65266 -0.63837 -0.61601 -0.55502 -0.54275 -0.49980 -0.46145 -0.44788 -0.43994 -0.42718 -0.42263 -0.41566 -0.40292 -0.37691 -0.37273 -0.36763 -0.35968 -0.34725 -0.34133 -0.33837 -0.33058 -0.32999 -0.32229 -0.32155 -0.28483 -0.23773 -0.22359 -0.20372 -0.19613 -0.16635 -0.01722 -0.00427 0.01669 0.06808 0.07548 0.08198 0.08891 0.10511 0.10847 0.11239 0.11714 0.12771 0.13561 0.13975 0.14289 0.15097 0.15241 0.16256 0.17023 0.17824 0.18482 0.18707 0.19370 0.20268 0.20628 0.20802 0.20932 0.23564 0.24256 0.24539 0.24819 0.25495 0.26608 0.26945 0.27570 0.28401 0.29715 0.31191 0.31495 0.32836 0.33007 0.34481 0.35054 0.36061 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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-3.8241 -716.8141 -807.1997 -217.8784 33.2964 -68.1180 99.4003 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358735 0.000000 6.837702 5.461390 0.000000 3.669211 2.374295 6.380926 0.000000 3.618312 1.475306 5.591564 1.557551 0.000000 2.517378 2.360120 7.092056 1.551096 2.457495 0.000000 1.264470 1.392583 6.371008 2.442828 2.409389 1.537266 0.000000 2.906392 1.469906 4.980424 3.793940 2.596155 3.777072 2.503744 0.000000 4.051656 2.459943 3.577974 4.368705 3.121465 4.708743 3.598904 1.476894 0.000000 6.521815 4.954395 1.487425 6.249366 5.152293 6.935929 6.053888 4.185601 2.708814 0.000000 5.143448 3.551415 2.475137 5.123146 3.937593 5.662455 4.676362 2.710522 1.233723 1.475273 0.000000 6.408617 5.534777 1.477773 6.588139 5.967672 7.012343 6.180027 5.048473 3.817753 2.468926 2.977208 0.000000 8.313157 6.882018 1.476795 7.655895 6.884653 8.474962 7.823976 6.388028 4.948187 2.441009 3.767356 2.455011 0.000000 4.090034 2.902107 5.856819 1.103809 2.188098 2.188744 2.968920 4.203554 4.471689 5.973183 5.018710 6.019931 7.071849 0.000000 4.577296 3.296134 7.209724 1.102287 2.217466 2.227664 3.370144 4.682559 5.270317 7.058276 5.988506 7.539030 8.404728 1.785476 0.000000 4.378746 2.129630 4.719057 2.228814 1.104340 3.370847 3.242983 2.827053 2.789646 4.321770 3.294177 5.287335 5.928097 2.392956 2.820704 0.000000 4.189869 2.136009 6.363922 2.224678 1.110283 3.022159 3.042507 3.003470 3.673794 5.737541 4.523395 6.862453 7.598822 3.070571 2.432887 1.794020 0.000000 2.791388 3.208639 7.393134 2.237919 3.384785 1.101668 2.176818 4.551204 5.370127 7.433503 6.239300 7.150410 8.757440 2.422469 2.844084 4.147846 4.067320 0.000000 2.929689 2.979800 8.075259 2.221845 3.011459 1.106640 2.158522 4.319917 5.435030 7.803050 6.472864 8.039480 9.460573 3.077082 2.456836 4.051964 3.203566 1.779926 0.000000 2.389984 2.065679 5.411991 4.394914 3.457555 4.004464 2.511330 1.107943 2.142161 4.706927 3.283729 5.187185 6.846621 4.770332 5.348750 3.802648 3.914826 4.621882 4.520203 0.000000 3.569239 2.126634 5.675368 4.304083 2.947829 4.333985 3.170345 1.110651 2.119637 4.661451 3.246987 5.905526 7.000101 4.894132 5.020600 3.237810 2.938029 5.242377 4.647958 1.786468 0.000000 7.014957 5.645550 2.171158 7.183980 6.024042 7.739684 6.707598 4.651037 3.231732 1.123947 2.115516 2.781088 2.771710 6.965334 8.027736 5.280625 6.552983 8.241390 8.575077 5.006433 5.031907 0.000000 7.183395 5.350317 2.107019 6.442827 5.279320 7.319606 6.569811 4.665788 3.247912 1.107896 2.116553 3.403422 2.593495 6.202962 7.118633 4.340646 5.720957 7.899808 8.132108 5.363150 4.967418 1.787933 0.000000 5.321986 4.613932 2.119156 5.782063 5.204594 6.052529 5.153592 4.180621 3.131790 2.698746 2.609150 1.102728 3.403253 5.280956 6.791851 4.674764 6.138593 6.181318 7.069665 4.225949 5.125628 3.109794 3.707228 0.000000 6.915224 6.209683 2.176920 7.509059 6.793340 7.822016 6.841667 5.509718 4.284483 2.810441 3.431276 1.120248 2.789795 7.014087 8.489993 6.160399 7.635540 7.975684 8.815375 5.509377 6.294871 2.656011 3.794248 1.800553 0.000000 6.914238 6.161787 2.117035 6.903039 6.502068 7.343976 6.673041 5.877099 4.730466 3.415356 3.952468 1.104176 2.688816 6.187254 7.825266 5.816008 7.467347 7.337855 8.417503 6.000480 6.800449 3.797984 4.214045 1.789072 1.802273 0.000000 8.755687 7.082043 2.124540 7.718333 6.885135 8.695217 8.138494 6.632040 5.194939 2.673014 4.011377 3.407773 1.105153 7.177199 8.356274 5.851827 7.488265 9.063803 9.632630 7.237757 7.125217 3.118650 2.341048 4.227700 3.813401 3.676255 0.000000 8.705234 7.397802 2.116626 7.936095 7.360052 8.754726 8.218996 7.060534 5.681772 3.396157 4.577367 2.679423 1.104044 7.222859 8.672416 6.413550 8.157798 8.913320 9.787655 7.477333 7.770561 3.786417 3.599893 3.673238 3.108408 2.438143 1.786864 0.000000 8.849766 7.531549 2.181498 8.538628 7.676213 9.263543 8.475704 6.854207 5.394920 2.781583 4.189090 2.804099 1.120886 8.011209 9.330466 6.762161 8.355319 9.562202 10.233941 7.214416 7.410893 2.642675 3.013461 3.816368 2.675087 3.140604 1.801924 1.798252 0.000000 1.4625754 0.3033437 0.2948521 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5522 LenP2D= 18356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.29D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.292455302041 -574.228829499070 0.063625802971 -574.446453154081 -0.217623655011 -574.447830940623 -0.001377786542 -574.509977819491 -0.062146878867 -574.545493462766 -0.035515643276 -574.546813329689 -0.001319866922 -574.547185930627 -0.000372600938 -574.547203642366 -0.000017711739 -574.547266048605 -0.000062406239 -574.547265488445 0.000000560159 -574.547266279374 -0.000000790928 -574.547266311073 -0.000000031699 -574.547266340028 -0.000000028956 -574.547266341832 -0.000000001804 -574.547266342099 -0.000000000266 -574.547266342114 -0.000000000015 -574.547266342 17 5.715393515076e+02 -2.853996837059e+03 9.495707963657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46593741e-01 -7.40711769e-01 1.24231770e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000017385 -0.000094813 0.000061456 0.000209131 0.000114670 0.000206462 -0.000024475 0.000280553 0.000057149 -0.000025659 -0.000018715 -0.000015242 0.000087730 0.000045129 0.000115029 -0.000049285 -0.000052210 -0.000028242 -0.000257071 -0.000047365 -0.000186180 -0.000289124 -0.000053307 0.000111381 0.032125942 0.000967703 0.008793821 0.000263838 0.000017925 0.000077382 -0.032099746 -0.001141401 -0.008825795 0.000046070 0.000080877 -0.000038423 0.000029523 -0.000116930 0.000030479 0.000039181 0.000061441 -0.000073012 0.000045591 0.000009144 0.000083833 -0.000029789 -0.000111385 0.000014005 -0.000090133 0.000035039 -0.000074458 0.000013920 -0.000006508 0.000007344 0.000004363 0.000017989 -0.000022615 0.000043006 0.000234826 -0.000034034 -0.000054438 -0.000044292 -0.000226181 -0.000018243 -0.000051319 -0.000131356 0.000054464 -0.000069923 0.000098006 -0.000003101 -0.000022025 -0.000007661 0.000004966 -0.000008965 0.000003950 0.000004078 -0.000016972 -0.000005077 0.000013450 -0.000007918 -0.000005752 -0.000029174 -0.000024220 -0.000005079 0.000002372 0.000022971 0.000018811 0.032125942 0.005052220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.548977698749 -574.549014731558 -0.000037032810 -574.549014641129 0.000000090429 -574.549014905022 -0.000000263893 -574.549014933276 -0.000000028253 -574.549014946597 -0.000000013321 -574.549014946919 -0.000000000322 -574.549014946937 -0.000000000018 -574.549014946952 -0.000000000015 -574.549014947 9 5.716060161613e+02 -2.847007980664e+03 9.460414259912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.725943 -14.029299 -13.995688 -9.990424 -9.957189 -9.947571 -9.939071 -9.914490 -9.910632 -9.910603 -9.908691 -9.906658 -9.906336 -0.940127 -0.864252 -0.842077 -0.741316 -0.701200 -0.664272 -0.651346 -0.637447 -0.618102 -0.553308 -0.542152 -0.499318 -0.465451 -0.442461 -0.441687 -0.426737 -0.421891 -0.416031 -0.403169 -0.378360 -0.372582 -0.366905 -0.359887 -0.348491 -0.340861 -0.337243 -0.330283 -0.329123 -0.320886 -0.319598 -0.287806 -0.238741 -0.229527 -0.204474 -0.195110 -0.165258 -0.015166 -0.000272 0.014391 0.073511 0.079642 0.085562 0.089785 0.106416 0.110359 0.114076 0.121429 0.128435 0.134358 0.143093 0.144083 0.148099 0.158097 0.163122 0.169362 0.176641 0.180592 0.184950 0.196250 0.200802 0.203089 0.205288 0.215384 0.227392 0.236492 0.242025 0.245497 0.249548 0.254517 0.273524 0.275410 0.284919 0.296746 0.306735 0.312589 0.328508 0.329811 0.335306 0.345063 0.362240 0.366133 0.370006 0.385364 0.391782 0.398780 0.408689 0.416893 0.428214 0.443182 0.457888 0.502600 0.504898 0.518635 0.530003 0.557580 0.601580 0.607761 0.632166 0.663757 0.710147 0.716501 0.756418 0.783675 0.814554 0.831560 0.840955 0.852961 0.861348 0.894013 0.923654 0.930686 0.938913 0.947950 0.966649 0.986922 0.995084 1.013248 1.018839 1.054681 1.068078 1.088360 1.113128 1.118214 1.129697 1.133373 1.146291 1.190922 1.199998 1.231525 1.259438 1.290624 1.327431 1.365940 1.454690 1.490567 1.685478 22.365079 22.420448 22.530164 22.541690 22.582564 22.595947 22.603781 22.643735 22.654176 22.852455 31.487583 31.514053 41.566217 29.117771 22.045988 22.050168 15.957913 15.958330 15.958514 15.958792 15.957740 15.957924 15.946901 15.958260 15.957606 15.956188 2.393164 2.086392 1.750256 1.465459 1.676071 1.589121 1.614833 1.422978 1.682158 1.399991 1.526296 1.558457 1.210364 1.254977 1.214613 1.172848 1.011253 1.123978 1.446963 1.276769 1.196678 1.102214 1.276137 1.405711 1.128684 1.432111 1.941672 1.293196 1.214157 1.306289 1.407329 1.272245 1.247600 1.990566 2.271354 1.658029 2.009130 1.655043 1.463253 1.299941 1.201206 1.092173 1.258575 1.207430 1.406723 1.262195 1.118120 1.371660 1.362856 1.237671 1.226299 1.363294 1.309983 0.973595 1.547331 1.158858 1.395078 1.151355 1.422558 1.232344 1.434432 1.427088 1.561559 1.421228 1.461094 1.135357 1.548436 1.505639 1.538792 1.633444 1.250797 1.458776 1.348509 1.560865 1.749271 1.687288 1.546590 1.662669 2.089003 1.803636 1.973606 2.352277 1.433804 1.876446 2.190130 1.769868 2.184917 1.847063 2.290751 1.797006 2.091232 1.809100 1.867773 3.384916 1.890739 1.945827 2.034256 2.025410 2.347329 2.159880 2.365131 2.436069 2.442821 2.620869 2.669474 2.579608 2.970589 2.781695 3.292509 2.992300 3.024396 3.013354 3.178442 2.973480 2.973079 2.693417 2.691298 2.575478 2.971881 2.619571 2.642706 2.619103 2.620343 2.608243 2.650753 2.715521 2.812950 2.995393 2.604794 3.064205 3.084974 2.888031 2.838264 3.762648 3.633221 5.167100 57.386755 57.401993 57.408835 57.387112 57.398392 57.396994 57.396340 57.374768 57.373027 57.446028 80.075319 80.073052 105.844694 5.716060161613D+02 PT1961.100S 2017-12-12T00:54:08.000+01:00 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267553 -0.138638 -0.082825 -0.445404 -0.362732 -0.524286 0.192466 -0.448841 0.027405 -0.412624 -0.026821 -0.622554 -0.613357 0.237693 0.234488 0.251162 0.224070 0.250562 0.250130 0.276608 0.244844 0.214781 0.237771 0.251304 0.187753 0.222205 0.225792 0.228649 0.187952 0.00000 -9.94757 -9.93907 -9.91449 -9.91063 -9.91060 -9.90869 -9.90666 -9.90634 -0.94013 -0.86425 -0.84208 -0.74132 -0.70120 -0.66427 -0.65135 -0.63745 -0.61810 -0.55331 -0.54215 -0.49932 -0.46545 -0.44246 -0.44169 -0.42674 -0.42189 -0.41603 -0.40317 -0.37836 -0.37258 -0.36690 -0.35989 -0.34849 -0.34086 -0.33724 -0.33028 -0.32912 -0.32089 -0.31960 -0.28781 -0.23874 -0.22953 -0.20447 -0.19511 -0.16526 -0.01517 -0.00027 0.01439 0.07351 0.07964 0.08556 0.08979 0.10642 0.11036 0.11408 0.12143 0.12843 0.13436 0.14309 0.14408 0.14810 0.15810 0.16312 0.16936 0.17664 0.18059 0.18495 0.19625 0.20080 0.20309 0.20529 0.21538 0.22739 0.23649 0.24202 0.24550 0.24955 0.25452 0.27352 0.27541 0.28492 0.29675 0.30673 0.31259 0.32851 0.32981 0.33531 0.34506 0.36224 0.36613 0.37001 0.38536 0.39178 0.39878 0.40869 0.41689 0.42821 0.44318 0.45789 0.50260 0.50490 0.51863 0.53000 0.55758 0.60158 0.60776 0.63217 0.66376 0.71015 0.71650 0.75642 0.78367 0.81455 0.83156 0.84095 0.85296 0.86135 0.89401 0.92365 0.93069 0.93891 0.94795 0.96665 0.98692 0.99508 1.01325 1.01884 1.05468 1.06808 1.08836 1.11313 1.11821 1.12970 1.13337 1.14629 1.19092 1.20000 1.23153 1.25944 1.29062 1.32743 1.36594 1.45469 1.49057 1.68548 22.36508 22.42045 22.53016 22.54169 22.58256 22.59595 22.60378 22.64374 22.65418 22.85245 31.48758 31.51405 41.56622 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 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 -18.72594 -14.02930 -13.99569 -9.99042 -9.95719 -9.94757 -9.93907 -9.91449 -9.91063 -9.91060 -9.90869 -9.90666 -9.90634 -0.94013 -0.86425 -0.84208 -0.74132 -0.70120 -0.66427 -0.65135 -0.63745 -0.61810 -0.55331 -0.54215 -0.49932 -0.46545 -0.44246 -0.44169 -0.42674 -0.42189 -0.41603 -0.40317 -0.37836 -0.37258 -0.36690 -0.35989 -0.34849 -0.34086 -0.33724 -0.33028 -0.32912 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.13251 0.85920 0.97260 0.85467 1.18108 1.11158 1.08723 0.42561 0.34723 0.29554 1.15923 0.83108 0.82634 0.66931 1.05335 1.03133 0.98955 0.25644 0.18078 0.14691 1.15943 0.83090 0.83727 0.72760 1.03593 0.88649 1.07618 0.22010 0.04888 0.25931 1.17428 0.81428 0.72471 0.62905 0.89490 0.87418 0.89354 0.17045 0.13244 0.13505 1.17433 0.81428 0.73387 0.62970 0.94550 0.89453 0.79079 0.17987 0.11995 0.07122 1.17425 0.81422 0.72478 0.65148 0.90721 0.92430 0.85188 0.17742 0.19778 0.09485 1.17459 0.81416 0.79344 0.23583 0.80358 0.79648 0.87118 0.13578 0.09849 0.07897 1.17423 0.81429 0.73131 0.66772 0.82183 0.97826 0.87568 0.06196 0.20103 0.11595 1.17449 0.81383 0.74511 0.33590 0.92495 0.79100 0.83415 -0.01970 0.18305 0.19680 1.17431 0.81421 0.73497 0.64213 0.87163 0.88314 0.89646 0.12006 0.12123 0.15483 1.17452 0.81380 0.74860 0.34008 0.92305 0.81602 0.79884 0.01172 0.22567 0.16549 1.17429 0.81433 0.73299 0.69465 0.95291 0.81102 0.91263 0.22712 0.10534 0.19784 1.17430 0.81434 0.73443 0.68025 0.81714 0.94370 0.91306 0.11466 0.22722 0.19367 0.51410 0.24785 0.51385 0.25931 0.51334 0.23684 0.51456 0.26616 0.50975 0.23849 0.50848 0.25069 0.49858 0.22415 0.50797 0.24802 0.50479 0.28318 0.51004 0.25396 0.51120 0.23410 0.50849 0.30618 0.51328 0.26378 0.51341 0.26244 0.51290 0.25758 0.50840 0.30439 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267269 -0.144306 -0.082104 -0.442880 -0.354042 -0.518167 0.197505 -0.442262 0.020427 -0.412967 -0.017790 -0.623132 -0.612757 0.238057 0.226835 0.249821 0.219285 0.251763 0.240831 0.277268 0.244010 0.212029 0.235998 0.254704 0.185326 0.222933 0.224153 0.229515 0.187217 0.00000 6.49366339e-01 -1.15689993e+00 1.00181526e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6505 -2.9405 2.5464 4.2255 -68.5373 -79.7631 -82.6038 7.2364 -8.9944 6.0853 8.4308 -2.7951 -5.6357 7.2364 -8.9944 6.0853 30.7086 4.2218 29.5323 13.2395 -20.8818 45.0495 9.7953 -7.5910 21.5697 -18.4785 -3884.3815 -520.1806 -660.0370 158.2188 -212.8620 136.4026 31.3279 -172.9286 34.5019 -772.1145 -826.0744 -205.2935 57.2658 -67.6828 78.7834 0 -574.5490149 6.65E-9 1.104E-5 6.2680748,-2.0780528,-4.190022,5.380102,-6.6871113,4.5242877 C01 [X(C10H16N2O1)] 0.6493663 -1.1568999 1.0018153 @ 0.000000730 0.000014522 -0.000004221 0.000035340 0.000018995 0.000035191 -0.000006912 0.000001327 -0.000003944 0.000034396 0.000000990 0.000015700 -0.000030049 -0.000011090 -0.000009432 0.000000148 0.000031343 -0.000005188 -0.000024824 -0.000011397 -0.000003747 0.000017623 -0.000018993 0.000016657 -0.000010660 -0.000001957 -0.000006910 -0.000004452 -0.000001216 0.000002401 0.000001544 -0.000005747 -0.000008175 0.000002219 0.000020935 0.000005203 0.000004181 -0.000008030 -0.000004641 -0.000011745 -0.000000329 0.000004348 0.000002012 0.000006596 0.000001293 0.000000662 -0.000000620 0.000000224 0.000012160 -0.000002990 -0.000005379 -0.000000216 -0.000010894 0.000006422 -0.000001814 -0.000002618 -0.000007776 -0.000016062 0.000007479 -0.000006694 -0.000002504 -0.000002376 -0.000007926 -0.000000406 -0.000001385 -0.000007379 -0.000004532 -0.000003948 0.000002510 0.000002635 -0.000003702 -0.000000483 -0.000000226 -0.000001084 0.000001230 0.000002970 -0.000004979 0.000001912 -0.000000520 -0.000003744 0.000000801 0.000000655 -0.000002156 -0.000005636 -0.000002354 -0.000002930 -0.000006362 164.11979999999994 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000199230 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22438.inp" -scrdir="/scratch/" chk=000199230-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 000199230 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000148 0.000037 0.053017 0.018027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.533418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.8115244134 162 376 162 49 49 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 29 29 29 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358735 0.000000 6.837703 5.461390 0.000000 3.669211 2.374296 6.380926 0.000000 3.618312 1.475306 5.591564 1.557551 0.000000 2.517378 2.360120 7.092056 1.551096 2.457494 0.000000 1.264471 1.392583 6.371008 2.442828 2.409389 1.537266 0.000000 2.906393 1.469905 4.980424 3.793940 2.596154 3.777072 2.503744 0.000000 4.051656 2.459943 3.577974 4.368705 3.121465 4.708743 3.598904 1.476895 0.000000 6.521816 4.954395 1.487426 6.249366 5.152293 6.935929 6.053888 4.185602 2.708814 0.000000 5.143448 3.551415 2.475138 5.123146 3.937592 5.662455 4.676362 2.710522 1.233723 1.475273 0.000000 6.408617 5.534778 1.477773 6.588139 5.967672 7.012343 6.180027 5.048473 3.817753 2.468926 2.977208 0.000000 8.313157 6.882018 1.476794 7.655895 6.884653 8.474962 7.823976 6.388029 4.948187 2.441009 3.767356 2.455011 0.000000 4.090034 2.902107 5.856818 1.103809 2.188098 2.188744 2.968919 4.203554 4.471688 5.973183 5.018709 6.019931 7.071848 0.000000 4.577296 3.296135 7.209724 1.102287 2.217466 2.227664 3.370144 4.682559 5.270317 7.058276 5.988505 7.539030 8.404728 1.785476 0.000000 4.378746 2.129631 4.719057 2.228813 1.104340 3.370847 3.242982 2.827054 2.789646 4.321770 3.294177 5.287335 5.928097 2.392955 2.820704 0.000000 4.189869 2.136010 6.363922 2.224678 1.110284 3.022159 3.042507 3.003471 3.673794 5.737541 4.523395 6.862454 7.598822 3.070572 2.432888 1.794020 0.000000 2.791387 3.208638 7.393133 2.237919 3.384785 1.101669 2.176817 4.551204 5.370127 7.433503 6.239299 7.150410 8.757440 2.422469 2.844084 4.147846 4.067320 0.000000 2.929689 2.979801 8.075260 2.221846 3.011459 1.106639 2.158522 4.319918 5.435030 7.803051 6.472864 8.039480 9.460573 3.077082 2.456836 4.051964 3.203567 1.779926 0.000000 2.389983 2.065678 5.411991 4.394914 3.457554 4.004464 2.511330 1.107943 2.142161 4.706928 3.283728 5.187185 6.846621 4.770331 5.348750 3.802647 3.914826 4.621881 4.520203 0.000000 3.569239 2.126634 5.675368 4.304083 2.947829 4.333986 3.170345 1.110651 2.119637 4.661451 3.246987 5.905527 7.000101 4.894132 5.020601 3.237810 2.938029 5.242377 4.647958 1.786468 0.000000 7.014957 5.645549 2.171158 7.183979 6.024042 7.739684 6.707597 4.651037 3.231732 1.123946 2.115516 2.781088 2.771710 6.965333 8.027735 5.280625 6.552983 8.241390 8.575077 5.006433 5.031907 0.000000 7.183395 5.350317 2.107020 6.442826 5.279320 7.319606 6.569811 4.665787 3.247912 1.107895 2.116552 3.403421 2.593495 6.202961 7.118632 4.340646 5.720957 7.899807 8.132108 5.363149 4.967418 1.787933 0.000000 5.321986 4.613932 2.119156 5.782063 5.204594 6.052529 5.153592 4.180620 3.131790 2.698746 2.609150 1.102728 3.403253 5.280955 6.791851 4.674764 6.138593 6.181318 7.069665 4.225948 5.125628 3.109794 3.707227 0.000000 6.915224 6.209684 2.176920 7.509059 6.793340 7.822016 6.841667 5.509718 4.284483 2.810442 3.431277 1.120248 2.789796 7.014087 8.489993 6.160400 7.635540 7.975684 8.815375 5.509377 6.294872 2.656011 3.794248 1.800553 0.000000 6.914238 6.161787 2.117034 6.903039 6.502068 7.343976 6.673040 5.877098 4.730466 3.415356 3.952468 1.104176 2.688815 6.187253 7.825265 5.816008 7.467347 7.337854 8.417503 6.000480 6.800449 3.797984 4.214045 1.789072 1.802273 0.000000 8.755688 7.082043 2.124540 7.718332 6.885135 8.695217 8.138494 6.632040 5.194939 2.673014 4.011377 3.407773 1.105153 7.177198 8.356274 5.851827 7.488265 9.063803 9.632630 7.237757 7.125217 3.118650 2.341048 4.227700 3.813401 3.676254 0.000000 8.705234 7.397802 2.116626 7.936094 7.360052 8.754726 8.218995 7.060534 5.681771 3.396157 4.577367 2.679423 1.104044 7.222858 8.672416 6.413549 8.157798 8.913319 9.787655 7.477332 7.770561 3.786417 3.599892 3.673238 3.108409 2.438143 1.786863 0.000000 8.849766 7.531549 2.181498 8.538628 7.676213 9.263543 8.475704 6.854207 5.394920 2.781582 4.189090 2.804099 1.120886 8.011208 9.330466 6.762161 8.355319 9.562202 10.233942 7.214416 7.410893 2.642675 3.013461 3.816367 2.675087 3.140604 1.801924 1.798252 0.000000 C10H16N2O 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,9,4,6,10,8,5,7,3,2,1/E:(1,2)/CRV:3.2,4.2,10.3,13.1/rA:29O1NNCCCC3CC2CC2CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s6;s2;s8;s3;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4625754 0.3033437 0.2948521 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= 6105 NPrTT= 30702 LenC2= 5522 LenP2D= 18356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.29D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.291522322463 -574.231875973758 0.059646348704 -574.448511168765 -0.216635195006 -574.432970755039 0.015540413726 -574.512028186113 -0.079057431073 -574.547304543040 -0.035276356927 -574.548388894757 -0.001084351717 -574.548823831523 -0.000434936767 -574.548840479662 -0.000016648138 -574.548991909623 -0.000151429961 -574.548991593330 0.000000316293 -574.548992186353 -0.000000593023 -574.548992230295 -0.000000043942 -574.548992280125 -0.000000049830 -574.548992281304 -0.000000001179 -574.548992281566 -0.000000000262 -574.548992281575 -0.000000000009 -574.548992281583 -0.000000000008 -574.548992282 18 5.716060558787e+02 -2.847007740161e+03 9.460411675873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340032. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 1.86D+02 5.91D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 1.04D+02 3.02D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 4.17D-01 6.32D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 6.64D-05 6.96D-04. 43 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 3.73D-09 6.35D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 2.57D-13 4.32D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 1.76D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.805 -6.756 106.844 8.892 -2.990 103.953 240.596 -26.580 178.810 21.751 -17.693 174.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.200S 2017-12-12T00:58:47.000+01:00 -18.72595 -14.02931 -13.99568 -9.99044 -9.95720 -9.94757 -9.93907 -9.91449 -9.91063 -9.91062 -9.90871 -9.90666 -9.90633 -0.94013 -0.86426 -0.84207 -0.74132 -0.70120 -0.66428 -0.65135 -0.63744 -0.61811 -0.55331 -0.54215 -0.49932 -0.46545 -0.44246 -0.44169 -0.42674 -0.42189 -0.41603 -0.40317 -0.37836 -0.37258 -0.36691 -0.35989 -0.34849 -0.34086 -0.33725 -0.33029 -0.32912 -0.32088 -0.31960 -0.28781 -0.23875 -0.22954 -0.20448 -0.19512 -0.16525 -0.01517 -0.00027 0.01439 0.07351 0.07965 0.08556 0.08978 0.10641 0.11035 0.11408 0.12144 0.12843 0.13436 0.14308 0.14410 0.14808 0.15809 0.16313 0.16935 0.17662 0.18058 0.18496 0.19626 0.20078 0.20306 0.20529 0.21539 0.22738 0.23652 0.24206 0.24552 0.24954 0.25450 0.27352 0.27539 0.28492 0.29676 0.30672 0.31258 0.32852 0.32983 0.33534 0.34506 0.36225 0.36612 0.36999 0.38538 0.39177 0.39877 0.40871 0.41687 0.42816 0.44315 0.45788 0.50257 0.50485 0.51862 0.52999 0.55755 0.60156 0.60776 0.63214 0.66376 0.71014 0.71645 0.75642 0.78364 0.81457 0.83156 0.84095 0.85296 0.86133 0.89403 0.92366 0.93069 0.93891 0.94794 0.96665 0.98690 0.99508 1.01324 1.01884 1.05468 1.06807 1.08837 1.11312 1.11820 1.12971 1.13338 1.14627 1.19091 1.20000 1.23152 1.25947 1.29059 1.32739 1.36592 1.45470 1.49055 1.68546 22.36507 22.42044 22.53017 22.54169 22.58256 22.59594 22.60378 22.64373 22.65418 22.85244 31.48757 31.51406 41.56621 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267190 -0.144221 -0.082138 -0.442919 -0.353989 -0.518033 0.197253 -0.442407 0.020683 -0.412780 -0.017919 -0.623159 -0.612704 0.238051 0.226824 0.249832 0.219260 0.251754 0.240799 0.277281 0.244028 0.211993 0.235928 0.254719 0.185316 0.222931 0.224128 0.229498 0.187180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.267190 -0.144221 -0.082138 0.021955 0.115103 -0.025480 0.197253 0.078903 0.020683 0.035141 -0.017919 0.039807 0.028102 0.00000 -8.14024660e-01 1.07908965e+00 -9.67684128e-01 1.56804534e+02 -6.75613152e+00 1.06844084e+02 8.89167569e+00 -2.99020369e+00 1.03953351e+02 -13.3542 -7.6827 -0.0007 -0.0006 -0.0003 6.5803 13.3590 29.2344 43.0277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8510 28.6679 42.8323 78.0717 92.7720 151.4849 156.8877 212.7286 223.3910 232.4540 237.7586 265.4626 302.8524 312.6517 348.3207 368.6334 405.2020 478.3894 540.1860 560.1248 627.0118 639.4962 747.7366 789.1481 809.5816 847.8609 889.8818 920.4046 943.1593 966.7000 1012.5223 1032.8071 1034.2200 1041.3536 1076.4686 1091.2268 1132.1742 1150.5738 1160.3660 1170.7260 1192.8080 1198.9179 1211.1710 1249.1961 1258.5950 1262.6232 1277.0843 1286.3337 1317.8312 1349.6720 1351.8514 1404.1153 1417.8139 1439.3075 1452.6968 1453.9385 1458.8418 1459.5208 1471.7070 1476.0410 1479.6338 1484.7849 1501.4325 1638.0554 2284.2381 2807.6748 2845.7256 2862.8178 2949.4622 2956.3597 2998.6980 3010.3331 3017.4734 3020.1284 3024.9385 3034.0982 3046.7409 3080.7291 3085.7655 3094.7713 3099.8297 3.1282 4.6157 3.3070 3.0896 3.6484 2.7424 2.0536 2.8596 2.9057 1.1642 1.2528 2.4935 3.8174 2.2904 2.7387 4.5600 2.9250 4.1144 2.8119 4.6042 3.3906 6.4340 2.6636 4.6990 4.1044 2.0258 1.4736 2.1039 2.1865 1.6904 2.5097 2.0047 1.5899 3.3443 1.6953 1.2575 1.3731 2.3735 1.4358 1.8214 1.6305 1.5540 1.3782 2.1955 2.2284 1.7113 1.3842 1.4846 1.3523 1.5304 1.4081 2.3518 1.1405 1.1631 1.0768 1.0888 1.0815 1.0467 1.0603 1.0555 1.0927 1.0534 1.1016 10.5207 11.7469 1.0704 1.0575 1.0569 1.0635 1.0672 1.0842 1.0651 1.0946 1.0720 1.0658 1.0727 1.0931 1.1008 1.0990 1.1008 1.1031 0.0000 0.0022 0.0036 0.0111 0.0185 0.0371 0.0298 0.0762 0.0854 0.0371 0.0417 0.1035 0.2063 0.1319 0.1958 0.3651 0.2830 0.5548 0.4834 0.8511 0.7854 1.5503 0.8774 1.7241 1.5850 0.8580 0.6876 1.0501 1.1459 0.9307 1.5159 1.2599 1.0020 2.1367 1.1574 0.8822 1.0370 1.8513 1.1390 1.4709 1.3668 1.3160 1.1912 2.0186 2.0798 1.6074 1.3301 1.4473 1.3837 1.6425 1.5161 2.7318 1.3507 1.4197 1.3388 1.3560 1.3561 1.3137 1.3530 1.3549 1.4095 1.3683 1.4632 16.6324 36.1125 4.9714 5.0455 5.1037 5.4512 5.4954 5.7441 5.6868 5.8721 5.7609 5.7458 5.8184 5.9786 6.1553 6.1653 6.2118 6.2451 2.1755 1.0664 3.5954 1.0427 0.6701 3.9090 1.4998 10.5067 1.0616 2.0135 5.0162 6.4434 6.4612 12.3356 1.4123 0.2271 0.9039 6.9344 1.2599 2.4013 10.0795 8.5576 2.2631 8.2197 23.1432 11.1439 2.8758 5.1014 7.9363 1.6318 34.0392 28.5900 4.7377 4.2377 0.7375 7.1060 6.2658 10.9426 3.8241 6.4072 20.0288 8.7357 31.2002 12.7571 158.7062 4.1006 9.6147 24.2185 5.6934 38.4970 19.8656 61.4286 3.9436 5.5491 3.3956 7.1423 23.0201 14.2614 10.5115 17.6222 10.5331 15.0789 3.2064 343.4028 0.1106 73.6523 90.7461 208.2961 29.3110 75.7272 23.1051 20.7828 9.1252 41.8914 21.6632 34.7362 26.0411 29.5167 13.2256 28.8801 35.7621 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.04 -0.08 -0.02 0.00 -0.01 0.07 0.04 -0.05 -0.12 0.01 0.12 -0.08 0.04 0.07 -0.08 0.01 0.07 -0.02 -0.02 -0.02 0.02 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