Gaussian 09 GINC-KIMIK2065 CBGUSER 000259254 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10257.inp" -scrdir="/scratch/" chk=000259254.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 000259254 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 4 24 13 25 26 14 27 28 5 7 17 6 9 8 10 8 11 12 13 18 14 19 15 20 16 21 14 16 22 23 1.4238 0.9827 1.4326 1.0172 1.0147 1.4292 1.0166 1.0138 1.5248 1.526 1.1126 1.422 1.3817 1.4728 1.3863 1.428 1.3808 1.3859 1.4118 1.089 1.4118 1.087 1.41 1.0887 1.4086 1.0866 1.4252 1.3933 1.0888 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 13 25 14 14 27 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 3 3 10 11 11 16 12 12 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 26 27 28 28 5 7 17 7 17 17 6 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 10 13 13 16 22 22 15 23 23 110.5448 113.1115 113.3032 109.1449 113.6936 113.7897 109.5829 112.8984 112.7968 103.0456 102.4444 113.0944 112.95 110.3274 128.5694 121.0984 108.618 120.7215 130.6519 110.1286 128.9345 120.935 108.4309 131.0403 120.5263 118.9436 120.3968 120.6582 118.9085 120.5915 120.4999 118.3556 121.0554 120.5884 118.3299 121.2147 120.4554 120.0368 119.6985 120.0945 119.7163 119.9042 120.2203 120.8209 119.2134 119.9656 121.0296 119.1339 119.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 26 26 27 27 28 28 1 1 7 7 17 17 1 1 5 5 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 9 11 11 22 22 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 7 17 9 14 9 14 10 13 10 13 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 2 14 2 14 3 13 3 13 16 22 16 22 15 23 15 23 3 10 3 10 12 23 12 23 -56.3771 59.1713 -178.7178 -136.5141 48.2219 -11.6192 173.1169 -141.9593 42.6155 -15.5559 169.019 123.7029 -57.1041 2.106 -178.701 -119.7779 59.4151 -123.8742 56.6207 -2.2077 178.2871 119.7746 -59.7306 -1.2885 179.6672 179.4483 0.404 -179.0751 1.3368 0.0412 -179.5469 -0.1703 -179.5837 178.7468 -0.6666 0.0696 -179.8534 -178.7367 1.3404 1.56 -178.9536 -178.8887 0.5976 179.1394 -1.1275 -0.319 179.4142 178.9546 -1.0423 -0.3993 179.6038 -176.1865 -0.9414 3.4005 178.6456 -176.3802 -0.9697 3.5428 178.9533 -0.1349 179.9406 -179.8694 0.2062 -0.0526 -179.9941 179.9444 0.0028 -7.9158 176.6823 176.823 1.4211 0.3269 -179.732 -179.7492 0.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6673 LenP2D= 22726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.00853 0.01260 0.01293 0.01376 0.01466 0.01576 0.01688 0.01712 0.01735 0.01822 0.01902 0.02031 0.02081 0.02084 0.02111 0.02123 0.02139 0.02155 0.02197 0.02205 0.02550 0.03446 0.05637 0.07018 0.07072 0.13952 0.15094 0.15910 0.15996 0.15999 0.16000 0.16000 0.16000 0.16028 0.16048 0.16215 0.16708 0.22000 0.22609 0.23059 0.23200 0.24011 0.24582 0.24909 0.24990 0.25019 0.26400 0.29074 0.29317 0.32354 0.34478 0.34889 0.34940 0.34963 0.35004 0.35186 0.35219 0.36238 0.36997 0.38631 0.39766 0.41178 0.41442 0.42159 0.43507 0.43685 0.44478 0.45001 0.45167 0.45361 0.45695 0.45871 0.46903 0.47223 0.48193 0.51245 0.52508 RFO step: Lambda=-1.74539237D-07. 1 2 3 0.00093781 0.00000190 0.00000000 0.00000185 0.00000057 0.00000057 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 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 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 2.79858 1.87464 2.67017 1.93090 1.92549 2.66870 1.93021 1.92485 2.88761 2.89605 2.08971 2.69004 2.65220 2.79484 2.66551 2.69951 2.65001 2.66702 2.68058 2.07252 2.67716 2.07318 2.68480 2.07058 2.67842 2.07133 2.71956 2.67634 2.07072 2.07157 1.88031 2.04636 2.05461 2.01952 2.04638 2.05855 2.02245 2.00088 1.99797 1.78314 1.78663 1.95665 1.94530 1.92753 2.24685 2.10841 1.89435 2.10003 2.28832 1.92171 2.24768 2.11378 1.89356 2.29329 2.09628 2.08544 2.10306 2.09459 2.08486 2.11279 2.08519 2.07302 2.10285 2.10729 2.07334 2.11330 2.09655 2.13546 2.05578 2.09172 2.13496 2.05315 2.09486 2.09987 2.09352 2.08980 2.11002 2.08746 2.08570 -1.00913 1.04834 -3.12968 -2.51595 0.64838 0.01948 -3.09937 -2.53769 0.62652 0.01035 -3.10862 2.21458 -0.95760 0.04067 -3.13151 -2.04599 1.06502 -2.21575 0.93186 -0.03991 3.10770 2.05467 -1.08090 -0.02750 -3.13903 -3.14131 0.03034 -3.12156 0.00475 -0.01334 3.11297 0.00099 -3.12831 3.10815 -0.02116 -0.00757 3.10530 -3.11133 0.00154 0.02576 -3.12648 -3.12131 0.00963 3.13400 -0.01658 -0.00098 3.13162 3.11874 -0.02158 -0.00938 3.13349 3.13935 -0.02544 0.01296 3.13136 3.13364 -0.03111 0.02030 3.13874 -0.00766 3.13646 -3.14023 0.00388 0.00079 -3.13901 3.14112 0.00132 0.00371 -3.11580 -3.11574 0.04794 0.00784 -3.13554 -3.13626 0.00354 0.00006 0.00005 -0.00004 0.00001 0.00000 0.00015 0.00006 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00006 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00008 -0.00016 -0.00007 -0.00003 0.00001 -0.00006 -0.00001 0.00006 0.00005 -0.00003 0.00007 -0.00008 0.00000 -0.00006 0.00012 -0.00005 -0.00008 0.00013 0.00001 0.00009 0.00000 0.00008 0.00000 0.00009 0.00000 -0.00023 -0.00009 0.00001 0.00000 0.00019 0.00029 0.00007 0.00009 0.00037 -0.00012 -0.00014 -0.00011 -0.00012 0.00001 -0.00004 0.00012 0.00016 0.00003 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00004 0.00002 -0.00006 -0.00004 0.00000 0.00003 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00020 0.00023 -0.00003 -0.00020 0.00020 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00013 0.00000 -0.00145 -0.00146 -0.00069 -0.00070 0.00065 0.00069 0.00077 0.00082 -0.00060 -0.00038 -0.00036 -0.00014 -0.00058 -0.00036 0.00062 0.00050 0.00038 0.00027 0.00058 0.00046 0.00022 0.00019 0.00002 0.00000 -0.00019 -0.00017 0.00004 0.00007 0.00004 -0.00005 0.00006 -0.00002 -0.00013 -0.00007 -0.00015 -0.00010 -0.00027 -0.00020 -0.00017 -0.00010 0.00019 0.00017 0.00006 0.00004 0.00016 0.00016 0.00007 0.00007 0.00002 0.00004 0.00000 0.00002 0.00026 0.00021 0.00020 0.00016 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00021 -0.00016 -0.00022 -0.00017 -0.00002 -0.00002 -0.00004 -0.00003 0.00014 0.00009 -0.00023 0.00000 -0.00002 0.00036 0.00011 0.00007 0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00002 0.00001 -0.00011 0.00002 0.00005 0.00016 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00000 0.00001 -0.00024 0.00007 0.00043 0.00041 -0.00006 -0.00024 -0.00040 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00005 0.00010 0.00000 -0.00010 0.00010 -0.00001 -0.00004 0.00005 0.00004 0.00002 -0.00006 -0.00002 0.00016 -0.00014 0.00007 0.00012 -0.00018 0.00001 0.00009 -0.00010 0.00005 0.00004 -0.00008 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0.00035 -0.00014 0.00002 -0.00023 -0.00018 -0.00021 -0.00016 2.79854 1.87465 2.66979 1.93083 1.92544 2.66906 1.93026 1.92491 2.88772 2.89611 2.08966 2.69016 2.65208 2.79482 2.66546 2.69952 2.64998 2.66700 2.68086 2.07254 2.67725 2.07322 2.68489 2.07060 2.67850 2.07135 2.71939 2.67629 2.07072 2.07158 1.88026 2.04671 2.05511 2.02002 2.04669 2.05819 2.02190 2.00077 1.99780 1.78314 1.78659 1.95678 1.94551 1.92751 2.24681 2.10847 1.89437 2.09988 2.28845 1.92175 2.24765 2.11377 1.89356 2.29331 2.09626 2.08548 2.10320 2.09440 2.08499 2.11287 2.08498 2.07306 2.10296 2.10713 2.07339 2.11335 2.09645 2.13524 2.05611 2.09161 2.13481 2.05327 2.09488 2.09984 2.09342 2.08992 2.11000 2.08738 2.08581 -1.00911 1.04810 -3.12975 -2.52060 0.64340 0.01726 -3.10194 -2.53402 0.63035 0.01281 -3.10600 2.21434 -0.95759 0.04073 -3.13119 -2.04621 1.06505 -2.21574 0.93204 -0.04016 3.10761 2.05465 -1.08076 -0.02736 -3.13885 -3.14141 0.03029 -3.12148 0.00452 -0.01298 3.11302 0.00069 -3.12832 3.10779 -0.02122 -0.00784 3.10521 -3.11155 0.00150 0.02611 -3.12639 -3.12111 0.00957 3.13371 -0.01651 -0.00110 3.13186 3.11850 -0.02167 -0.00930 3.13371 3.13865 -0.02578 0.01258 3.13132 3.13408 -0.03083 0.02057 3.13885 -0.00740 3.13669 -3.14034 0.00375 0.00085 -3.13901 3.14104 0.00118 0.00390 -3.11546 -3.11587 0.04796 0.00761 -3.13571 -3.13647 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000021 0.005765 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.009529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 4 24 13 25 26 14 27 28 5 7 17 6 9 8 10 8 11 12 13 18 14 19 15 20 16 21 14 16 22 23 1.4809 0.992 1.413 1.0218 1.0189 1.4122 1.0214 1.0186 1.5281 1.5325 1.1058 1.4235 1.4035 1.479 1.4105 1.4285 1.4023 1.4113 1.4185 1.0967 1.4167 1.0971 1.4207 1.0957 1.4174 1.0961 1.4391 1.4163 1.0958 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 4 13 13 25 14 14 27 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 3 3 10 11 11 16 12 12 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 26 27 28 28 5 7 17 7 17 17 6 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 10 13 13 16 22 22 15 23 23 107.7338 117.2477 117.7206 115.7101 117.2492 117.9464 115.8777 114.6422 114.4751 102.1661 102.3661 112.1078 111.4577 110.4393 128.7348 120.8031 108.5383 120.3227 131.1109 110.1059 128.7825 121.1107 108.4927 131.3957 120.108 119.4866 120.4966 120.011 119.4535 121.0538 119.4724 118.775 120.4843 120.7386 118.7937 121.0829 120.1233 122.3531 117.7877 119.8465 122.3239 117.6366 120.0267 120.3137 119.9496 119.7365 120.8951 119.6029 119.5019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 25 25 26 26 27 27 28 28 1 1 7 7 17 17 1 1 5 5 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 9 11 11 22 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 7 17 9 14 9 14 10 13 10 13 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 2 14 2 14 3 13 3 13 16 22 16 22 15 23 15 23 3 10 3 10 12 23 12 -57.8192 60.0654 -179.3172 -144.1535 37.1495 1.1159 -177.5811 -145.3992 35.8971 0.5929 -178.1109 126.886 -54.8666 2.3302 -179.4224 -117.2265 61.0209 -126.9533 53.3918 -2.2868 178.0582 117.7238 -61.9312 -1.5756 -179.8532 -179.984 1.7383 -178.8523 0.2719 -0.7643 178.3599 0.0569 -179.2391 178.0836 -1.2124 -0.4338 177.9208 -178.2663 0.0883 1.4762 -179.1343 -178.838 0.5515 179.5651 -0.95 -0.0564 179.4284 178.6907 -1.2363 -0.5375 179.5355 179.8713 -1.4576 0.7427 179.4138 179.5441 -1.7823 1.1632 179.8368 -0.4386 179.7057 -179.9221 0.2222 0.0454 -179.852 179.9731 0.0757 0.2124 -178.5224 -178.5186 2.7466 0.4494 -179.6532 -179.6946 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488799 0.000000 6.514386 2.852594 0.000000 1.423846 5.079914 5.730585 0.000000 2.458022 3.717376 4.222869 1.524798 0.000000 3.472530 4.230368 3.715648 2.419369 1.421952 0.000000 2.457562 6.083362 6.062173 1.525962 2.378315 2.353391 0.000000 3.476026 5.679453 5.049391 2.422309 2.351273 1.472848 1.428018 0.000000 3.161219 2.463800 3.761088 2.619364 1.381684 2.441425 3.738663 3.666168 0.000000 4.694920 3.763681 2.456856 3.734594 2.440839 1.386259 3.712801 2.598315 2.843822 0.000000 3.162398 7.452733 7.379987 2.623669 3.738841 3.666463 1.380842 2.444033 5.075194 4.975110 0.000000 4.700143 6.797369 5.670008 3.736130 3.711233 2.602046 2.443478 1.385933 4.976422 3.285962 2.841866 0.000000 4.476710 1.432632 2.470707 3.871235 2.406269 2.799415 4.724047 4.250679 1.411766 2.459629 6.103026 5.373910 0.000000 5.102720 2.471147 1.429153 4.304634 2.795215 2.409816 4.712745 3.835081 2.458020 1.411831 6.060482 4.676582 1.425151 0.000000 4.473445 8.338179 7.811280 3.866625 4.710441 4.235664 2.396701 2.784653 6.090311 5.354652 1.409986 2.439048 6.931534 6.619084 0.000000 5.092222 8.057124 7.074710 4.290042 4.697826 3.828165 2.779752 2.399549 6.048334 4.670585 2.437736 1.408606 6.627125 6.041999 1.393330 0.000000 1.995124 5.406002 6.293157 1.112643 2.212222 3.195145 2.211473 3.196938 3.009445 4.442398 3.014829 4.439593 4.313652 4.896696 4.311984 4.876314 0.000000 3.095397 2.702045 4.645895 2.894540 2.148893 3.430166 4.273701 4.498106 1.089029 3.932780 5.507045 5.859417 2.178764 3.449501 6.670047 6.813818 3.035320 0.000000 5.558694 4.643382 2.690087 4.571439 3.429887 2.153350 4.236111 2.904729 3.930774 1.086973 5.346528 3.113862 3.447727 2.175439 5.446681 4.515666 5.295863 5.019724 0.000000 3.109986 7.967285 8.206753 2.912620 4.286830 4.506457 2.154749 3.437833 5.520231 5.866199 1.088679 3.930525 6.692817 6.837595 2.176127 3.423999 3.056430 5.756363 6.334730 0.000000 5.571419 6.857905 5.289781 4.580546 4.245951 2.921814 3.437315 2.159245 5.361409 3.128882 3.928412 1.086577 5.481756 4.532485 3.421834 2.171727 5.299940 6.343166 2.605632 5.017058 0.000000 5.233322 9.399613 8.894027 4.771561 5.740492 5.322610 3.381499 3.873375 7.113483 6.438070 2.161468 3.422937 8.000776 7.707686 1.088760 2.154574 5.113909 7.632676 6.492340 2.495399 4.317137 0.000000 6.159448 8.954414 7.721115 5.378161 5.723378 4.742941 3.869047 3.384940 7.050883 5.409315 3.422128 2.159847 7.529323 6.813757 2.153680 1.089342 5.948521 7.856795 5.065503 4.320174 2.489749 2.479123 0.000000 0.982750 5.498629 6.342822 1.993805 2.639609 3.422925 2.658666 3.435789 3.335585 4.541175 3.366427 4.565197 4.483656 4.979465 4.510204 5.000119 2.845371 3.417194 5.339946 3.461709 5.366883 5.285841 6.021192 0.000000 6.361990 1.017153 2.645714 5.809116 4.403597 4.740419 6.728475 6.204101 3.236090 4.070821 8.105041 7.232108 2.056940 2.702913 8.918290 8.540316 6.064083 3.534834 4.817192 8.671079 7.182381 9.991779 9.387192 6.412110 0.000000 5.380082 1.014723 3.851566 5.113061 3.939269 4.737151 6.304884 6.120150 2.566356 4.514003 7.635917 7.339070 2.057250 3.338270 8.648430 8.519614 5.293612 2.374231 5.472296 8.023362 7.521235 9.678401 9.474449 5.496459 1.655674 0.000000 6.870973 2.596417 1.016594 6.257822 4.738986 4.423650 6.727357 5.802353 4.057646 3.256838 8.065976 6.488866 2.682043 2.060000 8.568362 7.882878 6.839513 4.800320 3.561342 8.842812 6.140943 9.651949 8.551177 6.640970 2.364768 3.597851 0.000000 7.007639 3.841847 1.013769 6.184678 4.736137 3.947954 6.281788 5.108875 4.512315 2.571691 7.525580 5.488063 3.336483 2.058899 7.778257 6.890657 6.824325 5.472878 2.379152 8.433286 4.932932 8.839138 7.415104 6.761106 3.646965 4.845059 1.658927 0.000000 1.1273127 0.3561376 0.2754114 -9.94050 -9.90379 -9.89872 -9.89850 -9.89700 -9.89674 -9.89663 -9.89617 -9.89604 -9.89565 -9.89244 -0.93679 -0.85732 -0.82213 -0.79839 -0.75989 -0.70846 -0.68837 -0.66911 -0.63776 -0.61011 -0.57692 -0.53486 -0.53228 -0.52169 -0.48345 -0.46886 -0.45520 -0.44863 -0.44102 -0.41026 -0.40510 -0.39970 -0.38696 -0.38414 -0.38043 -0.36599 -0.35030 -0.33820 -0.32340 -0.32292 -0.30075 -0.29535 -0.27541 -0.27018 -0.26272 -0.22846 -0.22401 -0.20714 -0.19482 -0.15856 -0.05162 -0.04271 -0.01498 0.01538 0.04586 0.06811 0.08081 0.09178 0.09979 0.10373 0.11585 0.12600 0.13414 0.14271 0.14450 0.14956 0.15324 0.16901 0.17437 0.19837 0.20800 0.21487 0.22133 0.22739 0.23163 0.23818 0.26555 0.26963 0.27439 0.28108 0.28592 0.29261 0.29678 0.31832 0.32332 0.33128 0.33414 0.34162 0.34837 0.35782 0.36688 0.36929 0.37639 0.38818 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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 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 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 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 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 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 1.13229 0.85952 0.94426 0.88962 1.35216 1.13031 0.98004 0.55836 0.39139 0.18609 1.15927 0.83107 0.83303 0.80190 0.95696 0.97088 1.16624 0.21720 0.17712 0.53510 1.15926 0.83109 0.83168 0.79964 0.98473 0.95347 1.16099 0.22264 0.18136 0.52457 1.17435 0.81393 0.73532 0.63466 0.89314 0.83611 0.85591 0.10253 0.12045 0.17391 1.17431 0.81372 0.74976 0.39771 0.91948 0.90455 0.79576 -0.07737 -0.12995 0.20769 1.17429 0.81372 0.75117 0.43077 0.91445 0.92257 0.79741 -0.07071 -0.17678 0.20792 1.17435 0.81370 0.75451 0.39857 0.93238 0.89932 0.77561 -0.08726 -0.08815 0.20863 1.17434 0.81369 0.75591 0.43137 0.91537 0.93172 0.77258 -0.05095 -0.12124 0.21349 1.17426 0.81398 0.74196 0.56972 0.92748 0.93118 0.80101 0.17174 0.21039 0.25667 1.17425 0.81400 0.74069 0.55109 0.91056 0.93698 0.81551 0.15744 0.21384 0.26558 1.17434 0.81399 0.75060 0.55589 0.93498 0.94187 0.76102 0.06748 0.18345 0.23406 1.17431 0.81402 0.74887 0.53471 0.92461 0.94052 0.77796 0.07375 0.16877 0.24666 1.17435 0.81402 0.75830 0.35373 0.83368 0.92176 0.82466 -0.02440 -0.09388 0.19899 1.17436 0.81400 0.75946 0.35316 0.88409 0.87478 0.81788 -0.02870 -0.10181 0.20419 1.17438 0.81414 0.75470 0.50972 0.94094 0.91320 0.76859 0.15694 -0.03860 0.24437 1.17439 0.81410 0.75565 0.51304 0.92427 0.93328 0.75980 0.03726 0.08701 0.24182 0.51068 0.24692 0.51748 0.22976 0.51979 0.24341 0.51824 0.22154 0.52097 0.23843 0.51941 0.25190 0.51952 0.25336 0.48980 0.16954 0.50295 0.20309 0.50519 0.20690 0.50246 0.20157 0.50560 0.20881 2.5382 1.8657 -0.5091 3.1910 -74.3401 -87.6936 -94.7886 -1.6775 1.1935 -6.1528 11.2673 -2.0861 -9.1812 -1.6775 1.1935 -6.1528 25.9124 56.9384 -16.2434 17.3830 1.0923 6.2384 -4.0742 -9.8806 -10.3150 -18.7503 -3189.6882 -1207.2745 -143.4433 -41.5219 63.5085 -46.5504 -20.0913 3.6159 39.6615 -709.8638 -698.6133 -211.8184 -93.6505 -24.5832 11.1000 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598570 0.000000 6.585256 2.752941 0.000000 1.480945 5.119439 5.751546 0.000000 2.532835 3.747637 4.236911 1.528058 0.000000 3.567939 4.242719 3.751601 2.424988 1.423510 0.000000 2.534244 6.118104 6.101341 1.532524 2.384662 2.359713 0.000000 3.569973 5.700945 5.099803 2.427842 2.356361 1.478965 1.428517 0.000000 3.233766 2.480701 3.741314 2.643589 1.403485 2.458115 3.767522 3.691212 0.000000 4.805683 3.743074 2.478084 3.760899 2.458338 1.410528 3.744266 2.630637 2.854615 0.000000 3.225163 7.510150 7.444362 2.647148 3.765858 3.694863 1.402327 2.465220 5.124402 5.028956 0.000000 4.812618 6.838064 5.754673 3.764117 3.742601 2.634323 2.460729 1.411326 5.027000 3.339738 2.861152 0.000000 4.565479 1.412995 2.439450 3.903682 2.437577 2.830737 4.762561 4.288326 1.418500 2.473573 6.162771 5.436691 0.000000 5.208927 2.442060 1.412214 4.339449 2.825847 2.441677 4.751200 3.872367 2.472886 1.416691 6.120713 4.735463 1.439131 0.000000 4.556389 8.405203 7.903421 3.902852 4.752543 4.281372 2.429632 2.824421 6.154357 5.426324 1.420734 2.464976 7.008169 6.695784 0.000000 5.200167 8.111171 7.166511 4.328395 4.738188 3.868627 2.810630 2.434692 6.109255 4.732983 2.460781 1.417359 6.698986 6.109784 1.416258 0.000000 2.026406 5.423933 6.299837 1.105827 2.197659 3.168525 2.193485 3.168439 3.021163 4.437638 3.020273 4.431558 4.327195 4.907963 4.324440 4.884024 0.000000 3.155156 2.734133 4.621380 2.926635 2.175979 3.453820 4.311085 4.530646 1.096732 3.951292 5.563540 5.917641 2.184307 3.468539 6.740555 6.883098 3.061109 0.000000 5.682889 4.617324 2.722112 4.612699 3.459067 2.188532 4.283625 2.954053 3.951534 1.097081 5.416538 3.181497 3.465407 2.177147 5.534963 4.591727 5.308086 5.048247 0.000000 3.132992 8.023206 8.261289 2.928877 4.307471 4.531617 2.173951 3.459338 5.561640 5.917085 1.095704 3.956842 6.744897 6.893304 2.193259 3.457001 3.068428 5.803834 6.403993 0.000000 5.697132 6.895759 5.387411 4.615895 4.284059 2.960203 3.461939 2.188745 5.416219 3.185159 3.957212 1.096102 5.548629 4.593621 3.455626 2.183966 5.297214 6.405726 2.674567 5.052910 0.000000 5.314945 9.476012 8.993285 4.818406 5.791151 5.375511 3.425035 3.920125 7.186255 6.516354 2.184867 3.452812 8.085078 7.791264 1.095776 2.178540 5.142958 7.712752 6.586694 2.527841 4.353211 0.000000 6.273678 9.014565 7.830061 5.423568 5.772140 4.793244 3.906803 3.429062 7.119984 5.481804 3.449756 2.178461 7.610514 6.891053 2.176376 1.096230 5.962837 7.933812 5.151909 4.358294 2.508980 2.499621 0.000000 0.992019 5.618840 6.402019 2.017988 2.698421 3.512301 2.714746 3.520896 3.400432 4.648145 3.411597 4.671004 4.570865 5.081689 4.580154 5.098177 2.858130 3.475678 5.456250 3.468974 5.488927 5.353763 6.127093 0.000000 6.516144 1.021789 2.510025 5.904284 4.482302 4.774794 6.801445 6.246679 3.315858 4.045953 8.200748 7.279305 2.088694 2.667166 9.011939 8.605985 6.158936 3.641198 4.767931 8.774581 7.212142 10.095730 9.451876 6.554333 0.000000 5.535729 1.018926 3.771300 5.244231 4.054147 4.826266 6.429654 6.224187 2.662665 4.556641 7.784292 7.459529 2.091454 3.357375 8.803606 8.658171 5.433850 2.485422 5.505113 8.170827 7.632023 9.844683 9.616529 5.636323 1.727883 0.000000 6.948756 2.496976 1.021422 6.287806 4.766716 4.487637 6.785921 5.880977 4.039946 3.317120 8.149932 6.608863 2.657786 2.087714 8.686274 8.007739 6.847492 4.766690 3.634919 8.911141 6.279958 9.776563 8.696421 6.718177 2.185984 3.457466 0.000000 7.195960 3.771163 1.018585 6.286431 4.824734 4.062187 6.407635 5.244174 4.557101 2.663752 7.679823 5.654202 3.356658 2.092873 7.960401 7.066734 6.879653 5.510052 2.475974 8.580086 5.105052 9.029201 7.606057 6.963440 3.470109 4.789710 1.728870 0.000000 1.1095531 0.3481518 0.2696909 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6659 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.164026266468 -686.246535075662 -0.082508809194 -686.401794076606 -0.155259000944 -686.412258577891 -0.010464501285 -686.417133628430 -0.004875050539 -686.417600439968 -0.000466811538 -686.417631514804 -0.000031074836 -686.417637976288 -0.000006461484 -686.417652831477 -0.000014855189 -686.417652963054 -0.000000131577 -686.417653035875 -0.000000072821 -686.417653148296 -0.000000112421 -686.417653160237 -0.000000011941 -686.417653160642 -0.000000000405 -686.417653160714 -0.000000000071 -686.417653160721 -0.000000000007 -686.417653161 16 6.836156864941e+02 -3.639180880062e+03 1.249237466815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.98619667e-01 7.34022053e-01 -2.00292456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003134634 -0.033156680 -0.013988250 -0.008301122 0.008878712 0.007414449 -0.003292096 -0.012090746 -0.006484632 0.002247491 0.013600667 0.011829177 -0.014761532 0.005123749 0.004554776 -0.011414797 -0.009443325 0.002300738 0.014389283 0.004806465 0.005376505 0.010039181 -0.013856967 0.002331472 0.005546128 -0.001081666 -0.000903225 0.006715181 0.002344974 0.000365067 -0.008288868 -0.005739125 0.000935899 -0.004706029 0.009669829 -0.001681624 0.011517404 -0.007167075 -0.005716559 0.006014212 0.012723665 0.004160487 -0.011906767 -0.007741544 0.000259127 -0.000355414 0.013826586 -0.001723822 0.000044570 0.004707591 -0.002274954 0.002303110 -0.004689700 0.001060580 0.000498879 0.006845474 -0.001300237 -0.001677817 -0.004311102 0.000741068 0.001894938 0.006069485 -0.000821664 -0.005010089 0.000281311 -0.000123756 -0.003343984 0.003347402 -0.000437180 0.000465559 0.003679151 -0.005108898 0.008082085 0.009557797 0.000596613 0.000206829 -0.010742523 -0.003413049 0.010675654 -0.005647580 -0.000780051 -0.004447354 0.010205175 0.002831942 0.033156680 0.007741307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.427743929687 -686.427761401685 -0.000017471998 -686.427759242219 0.000002159466 -686.427761896997 -0.000002654778 -686.427761951469 -0.000000054471 -686.427761961342 -0.000000009873 -686.427761961867 -0.000000000525 -686.427761961909 -0.000000000042 -686.427761961926 -0.000000000018 -686.427761962 9 6.829917040306e+02 -3.620764220096e+03 1.240517403195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751490 -14.006916 -14.006603 -9.948420 -9.943474 -9.942435 -9.905912 -9.900541 -9.899619 -9.898859 -9.898429 -9.898101 -9.897697 -9.897524 -9.896995 -9.894120 -0.916415 -0.855980 -0.815781 -0.792034 -0.751019 -0.703884 -0.680729 -0.662154 -0.633352 -0.606423 -0.573050 -0.533188 -0.526018 -0.518047 -0.484647 -0.467254 -0.457765 -0.449777 -0.444206 -0.405500 -0.400541 -0.396497 -0.381409 -0.380725 -0.374965 -0.363392 -0.344446 -0.336278 -0.320847 -0.317234 -0.296398 -0.295101 -0.272506 -0.269115 -0.265669 -0.224575 -0.219012 -0.206332 -0.190067 -0.153765 -0.051779 -0.042422 -0.014808 0.015317 0.044008 0.066487 0.078961 0.091879 0.099289 0.104016 0.116498 0.120657 0.134625 0.140969 0.143877 0.146281 0.149431 0.166913 0.171939 0.193476 0.206416 0.210281 0.216127 0.222276 0.227545 0.233645 0.256388 0.269499 0.275724 0.278598 0.283558 0.290613 0.294973 0.318298 0.322705 0.328222 0.333446 0.342263 0.346525 0.355457 0.364171 0.369102 0.372675 0.388269 0.389734 0.398109 0.398872 0.410466 0.415344 0.420355 0.422172 0.426490 0.442528 0.448369 0.453420 0.455286 0.466887 0.471139 0.492801 0.497739 0.518926 0.530627 0.537552 0.552227 0.553820 0.561210 0.586824 0.607059 0.614743 0.623706 0.646341 0.653344 0.666168 0.678689 0.708409 0.711477 0.723536 0.748597 0.752409 0.805825 0.812724 0.822306 0.846815 0.875144 0.880120 0.917431 0.928785 0.938558 0.942114 0.963255 0.983771 1.000703 1.016681 1.027767 1.053345 1.055663 1.071152 1.091641 1.140482 1.147495 1.182046 1.190836 1.221089 1.246745 1.279609 1.359828 1.374765 1.429172 1.451786 1.486215 1.509049 1.661868 22.266722 22.457121 22.533314 22.591427 22.618058 22.633090 22.661009 22.688342 22.716471 22.740002 22.750499 22.802659 22.833673 31.484486 31.511092 41.502713 29.118700 22.047556 22.047530 15.958571 15.956577 15.956309 15.952530 15.956141 15.952189 15.951825 15.954892 15.954977 15.956288 15.954094 15.953732 15.952291 2.511888 1.771289 1.953855 1.539773 1.531176 1.590260 1.640363 1.663728 1.726285 1.691073 1.466745 1.497259 1.511425 1.490118 1.358943 1.289072 1.478413 1.311789 1.585411 1.453324 1.400538 1.402448 1.447748 1.246541 1.300330 1.478335 1.244863 1.420804 1.521234 1.090663 1.502181 1.568519 1.209616 1.432835 1.892594 1.553744 1.225264 1.923132 1.396463 1.551605 1.520202 1.401084 1.526198 1.599569 1.354076 1.561162 1.273249 1.526964 1.311687 1.208603 1.288304 1.295441 1.150184 1.386939 1.499249 1.642943 1.490728 1.384485 1.537836 1.630293 1.733799 1.513404 1.614089 1.741541 1.005519 1.292351 1.593400 1.408990 1.343630 1.336506 1.303361 1.566202 1.383099 1.844125 1.447524 1.373090 1.631739 1.433332 1.539519 1.688325 1.691945 1.431572 1.690421 1.919882 1.650828 1.688440 2.127288 2.423684 1.560768 2.331870 1.978315 2.236802 2.170487 2.029389 2.297822 1.899172 2.273395 1.899866 1.607521 1.951784 1.932421 2.061839 1.803451 2.269673 1.896149 1.916738 1.785180 2.140826 2.383753 3.178102 2.543811 2.409015 3.345644 2.349826 2.741949 2.219458 2.518592 2.255324 2.264971 2.484579 2.712931 2.744493 2.379189 3.036009 2.564098 3.033023 3.082978 3.065826 2.901011 2.866658 2.849297 2.793181 2.991957 2.926649 3.009389 2.894322 2.681486 2.748061 2.725530 2.604780 2.826238 2.941653 2.774572 3.119007 2.754226 2.858656 3.023896 3.325980 3.058038 3.084948 3.704704 4.766676 57.413714 57.408052 57.412817 57.406098 57.407723 57.408565 57.410786 57.398605 57.391085 57.395820 57.400010 57.386019 57.383395 80.072473 80.069821 105.850571 6.829917040306D+02 PT1269S 2018-02-21T07:00:39.000+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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.424024 -0.648781 -0.649429 -0.340296 0.244354 0.235198 0.218336 0.163733 -0.598402 -0.579942 -0.417676 -0.404182 0.238808 0.248596 -0.238372 -0.240624 0.242402 0.252755 0.236797 0.260223 0.240608 0.228695 0.227125 0.340667 0.293959 0.287902 0.295975 0.285595 0.00000 -9.94243 -9.90591 -9.90054 -9.89962 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75149 -14.00692 -14.00660 -9.94842 -9.94347 -9.94243 -9.90591 -9.90054 -9.89962 -9.89886 -9.89843 -9.89810 -9.89770 -9.89752 -9.89699 -9.89412 -0.91641 -0.85598 -0.81578 -0.79203 -0.75102 -0.70388 -0.68073 -0.66215 -0.63335 -0.60642 -0.57305 -0.53319 -0.52602 -0.51805 -0.48465 -0.46725 -0.45777 -0.44978 -0.44421 -0.40550 -0.40054 -0.39650 -0.38141 -0.38072 -0.37496 -0.36339 -0.34445 -0.33628 -0.32085 -0.31723 -0.29640 -0.29510 -0.27251 -0.26911 -0.26567 -0.22457 -0.21901 -0.20633 -0.19007 -0.15376 -0.05178 -0.04242 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5PZ 6PX 6PY 6PZ 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 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 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 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 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 1.13240 0.85943 0.95043 0.90701 1.35024 1.09702 0.97644 0.56448 0.39638 0.20375 1.15912 0.83130 0.81725 0.77395 0.95986 0.97826 1.19153 0.21990 0.20853 0.55047 1.15911 0.83130 0.81664 0.77392 0.99265 0.95880 1.18022 0.24791 0.19951 0.53263 1.17441 0.81391 0.73348 0.64869 0.88749 0.82001 0.85528 0.11533 0.10721 0.18573 1.17433 0.81377 0.74758 0.42045 0.91005 0.90030 0.79686 -0.07729 -0.13905 0.21603 1.17431 0.81376 0.74878 0.45395 0.90597 0.91639 0.79842 -0.08360 -0.19173 0.21766 1.17437 0.81374 0.75249 0.42335 0.92378 0.89525 0.77493 -0.08740 -0.08902 0.21304 1.17436 0.81372 0.75427 0.45706 0.90987 0.92568 0.76813 -0.05836 -0.12564 0.21520 1.17429 0.81403 0.74010 0.57806 0.91554 0.92522 0.80320 0.18037 0.20155 0.26212 1.17427 0.81405 0.73880 0.56037 0.89982 0.92783 0.81760 0.15070 0.21546 0.27115 1.17437 0.81402 0.75033 0.56656 0.92388 0.93698 0.75655 0.06782 0.17601 0.23888 1.17435 0.81405 0.74834 0.54687 0.91575 0.93102 0.77397 0.07014 0.16738 0.25226 1.17436 0.81404 0.75883 0.34641 0.83211 0.92120 0.82096 -0.03478 -0.09584 0.19192 1.17437 0.81403 0.75936 0.34478 0.88188 0.87372 0.81694 -0.04746 -0.09297 0.19477 1.17441 0.81417 0.75409 0.52369 0.93416 0.90390 0.76506 0.15118 -0.03230 0.25064 1.17443 0.81413 0.75558 0.52402 0.91824 0.92482 0.75511 0.03480 0.08532 0.24725 0.51230 0.24382 0.51416 0.23952 0.51545 0.25626 0.51499 0.22954 0.51671 0.24915 0.51606 0.25953 0.51638 0.26142 0.48793 0.17569 0.49451 0.20427 0.49704 0.20229 0.49455 0.20324 0.49737 0.20478 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.437578 -0.690166 -0.692696 -0.341547 0.236979 0.246111 0.205468 0.165712 -0.594475 -0.570032 -0.405413 -0.394116 0.270799 0.280590 -0.238996 -0.233700 0.243888 0.246321 0.228299 0.255465 0.234135 0.224408 0.222202 0.336380 0.301215 0.300677 0.302212 0.297857 0.00000 1.41308803e+00 8.73147191e-01 -2.06493978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5917 2.2193 -0.5249 4.2546 -68.7241 -87.6139 -95.6222 -0.7331 0.6402 -4.3004 15.2626 -3.6271 -11.6355 -0.7331 0.6402 -4.3004 62.8787 64.7279 -16.4616 24.8007 6.3764 1.2495 -3.6802 -10.2832 -8.4650 -12.2168 -3083.0435 -1226.1955 -145.8232 -31.3961 36.9502 -37.9756 -9.4049 2.0437 41.0940 -698.1334 -720.2250 -216.2281 -67.4391 -16.1471 10.6866 0 -686.427762 8.564E-9 4.007E-5 11.3473728,-2.6966922,-8.6506806,-0.5450398,0.4759651,-3.1972625 C01 [X(C13H12N2O1)] 1.413088 0.8731472 -0.206494 @ -0.000011391 -0.000092386 0.000013854 -0.000058177 -0.000065514 0.000047570 0.000101304 0.000031404 0.000069009 -0.000002454 0.000043979 0.000033485 0.000055165 0.000026388 0.000013871 -0.000042862 0.000016240 -0.000010186 0.000017796 0.000071436 -0.000020255 0.000022750 -0.000084720 0.000029809 -0.000081354 -0.000053675 -0.000035330 0.000002076 -0.000035443 -0.000015877 0.000004116 -0.000014520 -0.000022369 -0.000034784 0.000004325 0.000005898 0.000122679 -0.000001482 0.000003723 -0.000168169 -0.000007868 0.000024821 -0.000021790 -0.000017557 0.000013028 0.000023497 0.000019933 -0.000010554 0.000002872 0.000005895 0.000004043 0.000020569 0.000002969 -0.000004317 0.000017495 0.000012376 0.000000037 -0.000012229 0.000001463 0.000002994 -0.000006013 0.000008154 -0.000000452 0.000002404 -0.000011363 0.000005495 0.000006840 0.000007188 -0.000002312 0.000003367 0.000035493 -0.000037238 -0.000001665 0.000041993 -0.000026228 0.000010580 0.000004393 0.000007296 0.000025564 0.000013095 -0.000084167 0.000001814 0.000037805 -0.000005647 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259254 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11908.inp" -scrdir="/scratch/" chk=000259254-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 000259254 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000045 0.021975 0.004933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.455616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.8274052166 184 432 184 56 56 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 28 28 28 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598570 0.000000 6.585256 2.752941 0.000000 1.480945 5.119439 5.751546 0.000000 2.532834 3.747637 4.236911 1.528057 0.000000 3.567938 4.242718 3.751601 2.424987 1.423509 0.000000 2.534244 6.118104 6.101341 1.532524 2.384662 2.359713 0.000000 3.569973 5.700945 5.099803 2.427841 2.356361 1.478965 1.428517 0.000000 3.233766 2.480701 3.741313 2.643589 1.403485 2.458114 3.767522 3.691212 0.000000 4.805682 3.743074 2.478084 3.760898 2.458338 1.410528 3.744266 2.630637 2.854614 0.000000 3.225163 7.510150 7.444361 2.647149 3.765858 3.694863 1.402327 2.465220 5.124402 5.028956 0.000000 4.812618 6.838064 5.754672 3.764117 3.742600 2.634323 2.460729 1.411326 5.027000 3.339737 2.861153 0.000000 4.565479 1.412995 2.439450 3.903681 2.437577 2.830736 4.762561 4.288326 1.418500 2.473573 6.162771 5.436690 0.000000 5.208927 2.442060 1.412214 4.339448 2.825847 2.441676 4.751200 3.872367 2.472886 1.416691 6.120713 4.735462 1.439131 0.000000 4.556389 8.405203 7.903420 3.902852 4.752543 4.281372 2.429631 2.824421 6.154356 5.426324 1.420733 2.464977 7.008169 6.695783 0.000000 5.200167 8.111170 7.166511 4.328395 4.738188 3.868627 2.810629 2.434692 6.109255 4.732983 2.460781 1.417360 6.698985 6.109784 1.416257 0.000000 2.026406 5.423933 6.299837 1.105827 2.197659 3.168524 2.193485 3.168438 3.021164 4.437638 3.020273 4.431558 4.327196 4.907963 4.324439 4.884024 0.000000 3.155156 2.734133 4.621381 2.926635 2.175980 3.453820 4.311085 4.530646 1.096733 3.951292 5.563541 5.917641 2.184307 3.468540 6.740555 6.883098 3.061110 0.000000 5.682888 4.617324 2.722112 4.612698 3.459067 2.188532 4.283625 2.954053 3.951533 1.097081 5.416537 3.181496 3.465407 2.177147 5.534963 4.591727 5.308086 5.048247 0.000000 3.132991 8.023205 8.261288 2.928878 4.307470 4.531616 2.173951 3.459337 5.561640 5.917085 1.095704 3.956843 6.744896 6.893304 2.193258 3.457000 3.068428 5.803834 6.403992 0.000000 5.697132 6.895759 5.387410 4.615894 4.284059 2.960204 3.461939 2.188745 5.416218 3.185159 3.957212 1.096102 5.548628 4.593621 3.455626 2.183966 5.297214 6.405727 2.674567 5.052910 0.000000 5.314944 9.476011 8.993284 4.818406 5.791150 5.375511 3.425035 3.920124 7.186254 6.516353 2.184867 3.452812 8.085077 7.791263 1.095776 2.178540 5.142957 7.712752 6.586693 2.527840 4.353211 0.000000 6.273678 9.014565 7.830061 5.423568 5.772141 4.793244 3.906803 3.429063 7.119984 5.481804 3.449756 2.178461 7.610513 6.891053 2.176377 1.096230 5.962837 7.933813 5.151910 4.358294 2.508980 2.499621 0.000000 0.992019 5.618840 6.402018 2.017989 2.698420 3.512300 2.714746 3.520896 3.400432 4.648144 3.411596 4.671004 4.570865 5.081688 4.580154 5.098176 2.858130 3.475678 5.456249 3.468974 5.488927 5.353762 6.127093 0.000000 6.516144 1.021789 2.510026 5.904283 4.482302 4.774794 6.801445 6.246679 3.315858 4.045953 8.200748 7.279305 2.088694 2.667166 9.011939 8.605985 6.158937 3.641198 4.767931 8.774581 7.212142 10.095729 9.451876 6.554333 0.000000 5.535730 1.018926 3.771300 5.244232 4.054147 4.826267 6.429655 6.224187 2.662666 4.556641 7.784293 7.459529 2.091455 3.357376 8.803606 8.658171 5.433851 2.485423 5.505114 8.170827 7.632023 9.844683 9.616530 5.636323 1.727884 0.000000 6.948756 2.496975 1.021422 6.287806 4.766716 4.487638 6.785922 5.880977 4.039946 3.317120 8.149933 6.608863 2.657786 2.087714 8.686274 8.007739 6.847492 4.766690 3.634919 8.911140 6.279958 9.776563 8.696422 6.718177 2.185984 3.457466 0.000000 7.195959 3.771163 1.018585 6.286430 4.824734 4.062187 6.407635 5.244174 4.557100 2.663752 7.679823 5.654201 3.356657 2.092873 7.960401 7.066733 6.879652 5.510051 2.475974 8.580086 5.105052 9.029200 7.606057 6.963439 3.470108 4.789709 1.728870 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,6,5,14,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s2s9;s3s10s13;s11;s12s15;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1095533 0.3481518 0.2696909 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= 7260 NPrTT= 37500 LenC2= 6659 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.185355913038 -686.262581346840 -0.077225433801 -686.410453582067 -0.147872235227 -686.421145306610 -0.010691724543 -686.427126272019 -0.005980965409 -686.427642264490 -0.000515992470 -686.427677827753 -0.000035563264 -686.427685358238 -0.000007530484 -686.427757993353 -0.000072635116 -686.427758016978 -0.000000023624 -686.427758223803 -0.000000206825 -686.427758316678 -0.000000092875 -686.427758331804 -0.000000015126 -686.427758332286 -0.000000000482 -686.427758332361 -0.000000000075 -686.427758332335 0.000000000027 -686.427758332354 -0.000000000019 -686.427758332 17 6.829917447384e+02 -3.620764404993e+03 1.240517496706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 8.70D+02 1.75D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.23D+02 2.43D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.45D-01 8.01D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.19D-04 1.40D-03. 62 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.75D-08 2.69D-05. 7 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.05D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 4.48D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.853 6.041 168.974 1.059 -5.694 72.769 543.852 12.185 371.392 3.483 -17.573 114.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.400S 2018-02-21T07:07:03.000+01:00 -18.75148 -14.00692 -14.00660 -9.94842 -9.94347 -9.94243 -9.90591 -9.90054 -9.89962 -9.89886 -9.89843 -9.89810 -9.89770 -9.89752 -9.89699 -9.89412 -0.91641 -0.85598 -0.81578 -0.79203 -0.75102 -0.70388 -0.68073 -0.66215 -0.63335 -0.60642 -0.57305 -0.53319 -0.52602 -0.51805 -0.48465 -0.46725 -0.45777 -0.44978 -0.44421 -0.40550 -0.40054 -0.39650 -0.38141 -0.38073 -0.37496 -0.36339 -0.34445 -0.33628 -0.32085 -0.31723 -0.29640 -0.29510 -0.27251 -0.26911 -0.26567 -0.22457 -0.21901 -0.20633 -0.19007 -0.15376 -0.05178 -0.04242 -0.01481 0.01532 0.04401 0.06649 0.07896 0.09188 0.09928 0.10402 0.11650 0.12066 0.13463 0.14097 0.14388 0.14628 0.14943 0.16691 0.17194 0.19347 0.20641 0.21028 0.21613 0.22228 0.22756 0.23365 0.25639 0.26950 0.27572 0.27860 0.28355 0.29062 0.29495 0.31830 0.32271 0.32823 0.33344 0.34226 0.34653 0.35547 0.36416 0.36911 0.37268 0.38826 0.38974 0.39811 0.39887 0.41047 0.41535 0.42036 0.42216 0.42648 0.44252 0.44835 0.45342 0.45529 0.46688 0.47113 0.49281 0.49774 0.51893 0.53063 0.53755 0.55223 0.55382 0.56122 0.58682 0.60707 0.61474 0.62371 0.64634 0.65335 0.66616 0.67868 0.70842 0.71149 0.72354 0.74860 0.75241 0.80583 0.81273 0.82231 0.84681 0.87515 0.88013 0.91743 0.92878 0.93856 0.94211 0.96326 0.98377 1.00070 1.01668 1.02777 1.05334 1.05567 1.07116 1.09164 1.14050 1.14749 1.18208 1.19079 1.22109 1.24677 1.27961 1.35980 1.37476 1.42917 1.45178 1.48620 1.50905 1.66186 22.26672 22.45712 22.53331 22.59143 22.61806 22.63309 22.66101 22.68834 22.71647 22.74000 22.75050 22.80266 22.83367 31.48449 31.51109 41.50272 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.437575 -0.690179 -0.692703 -0.341549 0.237035 0.246045 0.205409 0.165777 -0.594508 -0.570065 -0.405412 -0.394139 0.270853 0.280633 -0.239003 -0.233712 0.243895 0.246338 0.228306 0.255470 0.234139 0.224411 0.222202 0.336376 0.301213 0.300675 0.302208 0.297859 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 O N N C C C C C C C C C C C C C -0.101199 -0.088291 -0.092636 -0.097654 0.237035 0.246045 0.205409 0.165777 -0.348170 -0.341759 -0.149942 -0.160000 0.270853 0.280633 -0.014592 -0.011510 0.00000 1.43724772e+00 -8.39951736e-01 1.75024156e-01 2.75852809e+02 6.04095775e+00 1.68973803e+02 1.05896005e+00 -5.69429572e+00 7.27693980e+01 -6.4615 -4.6591 -0.0008 -0.0007 -0.0004 4.8952 67.2616 92.3340 117.6040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.2577 92.3327 117.6026 158.4476 173.3073 213.3701 240.2082 245.2693 296.8181 337.4642 353.4884 365.4578 385.0935 415.4760 430.5299 458.3335 483.0240 522.7636 527.9023 558.3172 569.6621 592.6416 612.5639 635.1073 669.8285 716.5826 724.5626 738.7327 757.5823 776.3285 800.6398 846.1964 860.1786 873.2435 878.6619 945.8287 947.2245 981.7037 982.3094 1021.9338 1049.5319 1069.5320 1093.9559 1135.9606 1165.6236 1176.3015 1192.8765 1199.8298 1222.4677 1229.0829 1283.9717 1286.7206 1349.0221 1354.4827 1387.8920 1417.3854 1445.6583 1450.7056 1483.1525 1507.2186 1592.5741 1600.8873 1610.4760 1617.6800 1641.4479 1644.5304 3020.1695 3118.8760 3120.3959 3126.2592 3131.0796 3142.5969 3160.1137 3498.5816 3502.9291 3545.5126 3641.7315 3647.6341 4.7394 4.6305 4.4038 4.6908 4.2221 1.3316 3.9140 2.3684 3.4137 2.6865 4.0917 1.6202 4.0323 3.4030 2.9049 3.6681 1.1475 1.9457 3.5833 3.7272 3.4222 1.3843 2.9504 4.3205 5.5716 5.4190 4.3513 2.2330 2.7675 2.5275 2.9194 2.6449 1.6340 1.6483 1.5364 1.6143 4.2604 1.7095 2.5187 2.0297 1.5607 1.3783 2.0275 2.3946 1.2417 1.5321 1.7031 1.2518 2.0630 2.2567 1.8385 1.5210 3.5732 1.2145 6.3521 3.4338 4.0081 2.9779 4.5714 4.9195 7.0772 7.5881 1.7832 5.6529 2.5175 1.1252 1.0835 1.0897 1.0866 1.0916 1.0891 1.0948 1.1002 1.0463 1.0462 1.0661 1.0994 1.0999 0.0126 0.0233 0.0359 0.0694 0.0747 0.0357 0.1331 0.0839 0.1772 0.1803 0.3012 0.1275 0.3523 0.3461 0.3172 0.4540 0.1577 0.3133 0.5884 0.6845 0.6543 0.2865 0.6523 1.0268 1.4729 1.6395 1.3459 0.7180 0.9358 0.8975 1.1026 1.1158 0.7123 0.7405 0.6989 0.8508 2.2522 0.9707 1.4319 1.2489 1.0129 0.9289 1.4296 1.8206 0.9940 1.2490 1.4278 1.0617 1.8164 2.0086 1.7857 1.4837 3.8313 1.3128 7.2090 4.0645 4.9353 3.6924 5.9248 6.5845 10.5758 11.4579 2.7250 8.7159 3.9965 1.7930 5.8230 6.2456 6.2338 6.2858 6.2910 6.3702 6.4733 7.5456 7.5638 7.8957 8.5904 8.6226 2.7619 0.7969 0.0780 1.1593 0.2724 7.2973 1.1669 8.8425 4.1622 21.7531 6.7703 83.1986 8.4101 27.2236 14.4099 12.3358 13.5309 210.2917 39.0920 41.7789 42.3629 360.6375 25.3820 26.5267 21.5964 3.6714 6.4813 36.8839 44.8016 37.1427 14.4128 5.6901 23.9223 22.4412 1.5429 12.6279 47.7582 7.1553 13.7782 7.2892 3.7354 6.4594 3.1029 23.3600 6.2535 8.8091 4.4787 23.1224 4.2980 14.6058 4.8153 2.0372 120.4007 52.9873 12.2804 44.0008 148.4356 3.4811 76.9028 70.4773 7.0306 87.3792 13.7732 35.4169 109.9107 114.7731 15.5068 13.4765 9.0921 12.9956 5.2392 30.9440 39.4821 27.8176 29.8839 6.2217 34.1725 4.8592 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.06 -0.19 -0.01 0.03 0.29 0.00 -0.01 -0.05 0.00 -0.02 -0.09 0.00 -0.01 -0.07 0.00 -0.02 -0.15 0.00 -0.01 -0.02 0.00 -0.02 -0.11 0.00 0.00 0.06 0.00 -0.02 -0.17 0.00 0.00 0.15 0.00 -0.01 -0.06 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