Gaussian 09 GINC-KIMIK2068 CBGUSER 000192757 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28786.inp" -scrdir="/scratch/" chk=000192757.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 000192757 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 11 11 11 12 12 12 13 13 13 8 25 9 26 10 27 5 6 7 9 11 8 12 13 14 15 10 10 16 17 18 19 20 21 22 23 24 1.3722 1.0009 1.3812 0.9999 1.3794 0.9979 1.4111 1.4102 1.5084 1.4064 1.4949 1.41 1.4934 1.5286 1.1103 1.1093 1.4081 1.4031 1.1004 1.1018 1.1006 1.1029 1.0986 1.0983 1.0963 1.0951 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 5 6 4 4 9 4 4 8 4 4 4 13 13 14 1 1 6 2 2 5 3 3 8 5 5 5 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 26 27 6 7 7 9 11 11 8 12 12 13 14 15 14 15 15 6 10 10 5 10 10 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.2952 110.4116 109.6824 120.7644 119.6555 119.5791 118.9341 122.208 118.8579 119.0767 122.4603 118.4629 111.1766 110.4582 110.6291 109.8429 110.0048 104.5311 117.9506 121.159 120.8904 124.1509 114.5468 121.3023 116.68 124.2887 119.0313 111.2582 112.4678 111.1802 107.098 107.4687 107.1024 111.6251 111.406 111.5788 106.8626 107.0279 108.0949 111.5447 111.2726 111.3379 107.8346 106.9361 107.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 4 9 9 9 4 4 12 12 4 4 4 8 8 8 4 4 4 14 14 14 15 15 15 1 1 6 6 2 2 5 5 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 6 10 5 10 8 9 9 11 9 11 8 12 8 12 13 14 15 13 14 15 2 10 2 10 16 17 18 16 17 18 1 10 1 10 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 9 3 9 3 8 3 8 179.7333 -0.198 -0.3791 179.5709 179.7982 -0.175 -0.3159 179.6018 -179.9455 -0.0278 0.3565 -179.6716 179.9864 -0.0418 89.565 -148.223 -32.9723 -90.069 32.1431 147.3938 -179.9483 0.1049 0.1312 -179.8156 61.8103 -178.0389 -57.9373 -118.2719 1.8789 121.9805 179.8815 -0.1871 -0.0916 179.8399 175.6741 -64.9479 55.9687 -4.3538 115.0242 -124.0592 -59.8469 179.6846 59.5244 177.5852 57.1167 -63.0435 63.0502 -57.4183 -177.5785 -0.0643 179.9104 -179.9936 -0.0189 0.0816 -179.8911 -179.9668 0.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5388 LenP2D= 18524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.36D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00186 0.00380 0.00901 0.01295 0.01446 0.01662 0.01754 0.01908 0.01963 0.01978 0.02000 0.02018 0.02061 0.02114 0.02380 0.04464 0.05499 0.05524 0.05567 0.06625 0.07143 0.07186 0.07300 0.09177 0.13239 0.14937 0.15664 0.15933 0.15967 0.16001 0.16022 0.16042 0.16082 0.16157 0.16208 0.16529 0.17455 0.21072 0.22844 0.22994 0.24905 0.24964 0.24989 0.25048 0.25951 0.26567 0.28909 0.30615 0.31934 0.32560 0.32775 0.32911 0.33356 0.33467 0.33701 0.33822 0.33903 0.33960 0.34085 0.34290 0.34653 0.34705 0.40596 0.41573 0.42819 0.43902 0.45466 0.47271 0.47705 0.47927 0.48418 0.49956 0.50844 0.54972 RFO step: Lambda=-1.93459119D-08. 1 2 3 0.00169100 0.00000356 0.00000000 0.00000339 0.00000002 0.00000002 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 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 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 2.65613 1.87743 2.68400 1.86494 2.66559 1.87272 2.70086 2.70295 2.88483 2.67635 2.87733 2.67567 2.87240 2.93539 2.08621 2.09047 2.66280 2.65085 2.09788 2.09724 2.07817 2.07995 2.09242 2.08940 2.08887 2.08999 2.08834 1.89170 1.94320 1.90280 2.10782 2.10017 2.07488 2.06321 2.16524 2.05470 2.07471 2.14056 2.06791 1.96818 1.91474 1.93115 1.89495 1.90531 1.84512 2.10066 2.07517 2.10735 2.17604 1.98529 2.12185 2.04773 2.14406 2.09139 1.95572 1.95082 1.95669 1.87995 1.85897 1.85573 1.92242 1.94847 1.95188 1.87841 1.88782 1.87197 1.94079 1.93897 1.93357 1.88753 1.87320 1.88740 3.13967 -0.00704 0.04073 -3.10338 3.14099 0.00241 -0.00921 3.12471 -3.12370 0.01022 0.00460 -3.13810 3.11947 -0.02322 1.46778 -2.70098 -0.67184 -1.64722 0.46721 2.49634 -3.13854 0.00575 0.01024 -3.12865 2.06827 -2.10274 -0.02102 -1.08097 1.03121 3.11293 3.14008 0.00371 -0.00045 -3.13683 3.03854 -1.15887 0.93870 -0.10415 1.98163 -2.20399 -1.05533 3.12456 1.02628 3.10220 0.99891 -1.09937 1.09869 -1.00460 -3.10288 0.00086 3.13954 3.13731 -0.00719 0.00169 -3.13682 3.14086 0.00235 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00009 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00005 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 -0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00004 0.00004 0.00007 -0.00003 -0.00005 0.00001 -0.00007 0.00002 0.00005 -0.00008 0.00005 0.00003 0.00003 0.00004 -0.00007 -0.00013 0.00003 0.00001 0.00008 0.00015 -0.00014 0.00003 -0.00008 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00019 0.00015 -0.00179 -0.00150 0.00038 0.00037 0.00005 0.00016 0.00007 0.00018 -0.00007 -0.00016 -0.00009 -0.00018 0.00084 0.00080 0.00088 0.00086 0.00082 0.00090 0.00031 0.00000 0.00020 -0.00010 -0.00447 -0.00443 -0.00458 -0.00436 -0.00432 -0.00447 0.00001 0.00004 0.00009 0.00013 0.00050 0.00053 0.00048 0.00041 0.00045 0.00039 -0.00038 -0.00033 -0.00034 -0.00038 -0.00034 -0.00035 -0.00035 -0.00031 -0.00032 0.00003 0.00004 0.00000 0.00001 -0.00029 -0.00030 -0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00004 -0.00003 -0.00004 0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00010 -0.00007 -0.00001 0.00001 0.00004 -0.00009 -0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00141 -0.00118 0.00013 0.00014 0.00015 0.00011 -0.00011 -0.00015 -0.00013 -0.00014 0.00013 0.00012 0.00073 0.00075 0.00069 0.00048 0.00049 0.00043 0.00014 -0.00011 0.00017 -0.00007 -0.00035 -0.00030 -0.00047 -0.00038 -0.00034 -0.00051 0.00004 0.00005 0.00005 0.00006 -0.00033 -0.00033 -0.00032 -0.00034 -0.00034 -0.00033 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00018 0.00003 0.00004 0.00005 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00007 0.00005 -0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00004 0.00002 -0.00003 0.00004 -0.00004 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00008 -0.00005 0.00002 0.00007 -0.00009 -0.00001 -0.00006 0.00006 -0.00004 0.00001 0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 -0.00007 0.00006 0.00002 -0.00002 0.00007 -0.00005 -0.00002 -0.00004 0.00000 0.00010 0.00019 -0.00022 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00018 0.00013 -0.00319 -0.00269 0.00051 0.00051 0.00020 0.00027 -0.00004 0.00003 -0.00019 -0.00029 0.00005 -0.00005 0.00157 0.00155 0.00157 0.00133 0.00131 0.00133 0.00045 -0.00010 0.00038 -0.00017 -0.00482 -0.00474 -0.00505 -0.00474 -0.00466 -0.00498 0.00005 0.00009 0.00015 0.00019 0.00017 0.00020 0.00015 0.00008 0.00010 0.00006 -0.00036 -0.00035 -0.00037 -0.00034 -0.00034 -0.00035 -0.00031 -0.00031 -0.00032 0.00004 0.00004 0.00000 0.00000 -0.00049 -0.00049 0.00000 0.00000 2.65618 1.87742 2.68403 1.86494 2.66556 1.87271 2.70079 2.70301 2.88480 2.67639 2.87734 2.67561 2.87239 2.93542 2.08623 2.09044 2.66284 2.65081 2.09784 2.09728 2.07818 2.07994 2.09242 2.08940 2.08888 2.08999 2.08834 1.89168 1.94316 1.90278 2.10780 2.10025 2.07483 2.06324 2.16531 2.05461 2.07470 2.14051 2.06798 1.96814 1.91475 1.93122 1.89495 1.90529 1.84510 2.10063 2.07515 2.10739 2.17597 1.98535 2.12186 2.04772 2.14413 2.09133 1.95570 1.95077 1.95669 1.88005 1.85916 1.85550 1.92243 1.94844 1.95188 1.87844 1.88783 1.87195 1.94078 1.93898 1.93360 1.88752 1.87319 1.88739 3.13985 -0.00691 0.03753 -3.10606 3.14150 0.00291 -0.00901 3.12498 -3.12374 0.01025 0.00440 -3.13839 3.11952 -0.02328 1.46935 -2.69943 -0.67027 -1.64589 0.46852 2.49768 -3.13809 0.00565 0.01062 -3.12882 2.06345 -2.10748 -0.02607 -1.08571 1.02655 3.10796 3.14014 0.00380 -0.00031 -3.13664 3.03872 -1.15867 0.93885 -0.10407 1.98173 -2.20394 -1.05569 3.12421 1.02591 3.10186 0.99857 -1.09972 1.09838 -1.00491 -3.10320 0.00090 3.13958 3.13731 -0.00719 0.00120 -3.13731 3.14087 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.008243 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.245168e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 11 11 11 12 12 12 13 13 13 8 25 9 26 10 27 5 6 7 9 11 8 12 13 14 15 10 10 16 17 18 19 20 21 22 23 24 1.4056 0.9935 1.4203 0.9869 1.4106 0.991 1.4292 1.4303 1.5266 1.4163 1.5226 1.4159 1.52 1.5533 1.104 1.1062 1.4091 1.4028 1.1102 1.1098 1.0997 1.1007 1.1073 1.1057 1.1054 1.106 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 5 5 6 4 4 9 4 4 8 4 4 4 13 13 14 1 1 6 2 2 5 3 3 8 5 5 5 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 26 27 6 7 7 9 11 11 8 12 12 13 14 15 14 15 15 6 10 10 5 10 10 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 108.3865 111.3369 109.0222 120.7693 120.3311 118.8818 118.2135 124.0594 117.7257 118.872 122.6452 118.4828 112.7685 109.7066 110.6466 108.5727 109.1661 105.7176 120.3587 118.8985 120.7421 124.678 113.7489 121.573 117.3265 122.8457 119.8276 112.0545 111.7736 112.1101 107.7134 106.5111 106.3253 110.1463 111.639 111.8346 107.6252 108.1641 107.2558 111.1988 111.0947 110.7852 108.1476 107.3267 108.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 27 27 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 4 9 9 9 4 4 12 12 4 4 4 8 8 8 4 4 4 14 14 14 15 15 15 1 1 6 6 2 2 5 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 8 8 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 6 10 5 10 8 9 9 11 9 11 8 12 8 12 13 14 15 13 14 15 2 10 2 10 16 17 18 16 17 18 1 10 1 10 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 9 3 9 3 8 3 179.8899 -0.4035 2.3335 -177.8104 179.9656 0.1378 -0.5275 179.0326 -178.9747 0.5854 0.2633 -179.7999 178.7327 -1.3306 84.0974 -154.7548 -38.4937 -94.3789 26.7689 143.03 -179.8249 0.3297 0.5869 -179.2586 118.5031 -120.4781 -1.2042 -61.9349 59.084 178.3579 179.9136 0.2124 -0.0258 -179.727 174.0957 -66.3982 53.7835 -5.9673 113.5388 -126.2795 -60.4661 179.0241 58.8015 177.7432 57.2333 -62.9893 62.9505 -57.5593 -177.7819 0.0493 179.8825 179.7548 -0.4121 0.097 -179.7266 179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764107 0.000000 2.738053 2.756507 0.000000 3.670853 3.722950 4.195802 0.000000 4.189123 2.463128 3.735732 1.411073 0.000000 2.384222 4.190880 3.679105 1.410213 2.452661 0.000000 4.906711 4.986639 5.703912 1.508358 2.524375 2.522663 0.000000 1.372159 3.642106 2.372713 2.430920 2.817293 1.409982 3.812854 0.000000 3.687687 1.381249 2.460128 2.426825 1.406435 2.812920 3.809632 2.422586 0.000000 2.421762 2.342387 1.379424 2.818331 2.448933 2.451392 4.326688 1.408085 1.403096 0.000000 5.683728 2.908092 4.958544 2.544510 1.494915 3.835862 2.954522 4.311696 2.498465 3.801674 0.000000 2.766700 5.682005 4.864906 2.545500 3.836547 1.493393 2.956756 2.495063 4.305664 3.801115 5.089974 0.000000 5.580384 5.658078 6.415362 2.505496 3.334569 3.337542 1.528582 4.568307 4.561836 5.081554 3.559108 3.570941 0.000000 4.935058 5.801562 6.167873 2.162982 3.389165 2.673389 1.110259 4.054308 4.548485 4.828764 3.953249 2.580210 2.172876 0.000000 5.733535 5.045739 6.195406 2.164390 2.681729 3.385624 1.109266 4.551617 4.057571 4.830798 2.588794 3.949661 2.174203 1.755323 0.000000 6.178380 3.645495 5.624145 2.884703 2.153696 4.211331 2.952755 4.831742 3.222456 4.447276 1.100367 5.329790 3.814435 3.790579 2.230220 0.000000 6.172808 2.441681 4.940774 3.465660 2.169737 4.622171 4.046420 4.821805 2.603830 4.006098 1.101831 5.981809 4.578844 5.035706 3.667286 1.771372 0.000000 6.173856 3.685089 5.647354 2.858660 2.152879 4.190038 2.900487 4.828352 3.243652 4.461484 1.100568 5.296159 3.021854 3.989025 2.585316 1.774576 1.771584 0.000000 2.267795 6.128979 4.797897 3.458082 4.610638 2.158860 4.046023 2.582168 4.800418 3.988971 5.971613 1.102924 4.576928 3.667038 5.033651 6.276390 6.779332 6.226184 0.000000 3.470957 6.188664 5.514696 2.908681 4.228484 2.152861 3.000637 3.200224 4.826952 4.432902 5.355317 1.098626 3.876439 2.277026 3.826517 5.370438 6.299309 5.630325 1.768161 0.000000 3.567379 6.193758 5.580057 2.853705 4.190299 2.154780 2.882780 3.255636 4.829861 4.474525 5.290305 1.098339 3.023410 2.542768 3.965738 5.583996 6.238286 5.267248 1.769821 1.778451 0.000000 5.917097 5.231800 6.320737 2.776359 3.148531 3.777807 2.183891 4.800329 4.324345 5.037287 3.097246 4.321862 1.096349 3.096079 2.549919 3.558987 3.985026 2.317654 5.272076 4.757687 3.839310 0.000000 6.547972 6.640555 7.487421 3.463417 4.287194 4.285772 2.179589 5.584473 5.581312 6.141076 4.289365 4.293232 1.095149 2.505519 2.509404 4.351728 5.313864 3.660421 5.308404 4.411389 3.646271 1.771098 0.000000 5.139244 5.963042 6.289044 2.771143 3.767949 3.147963 2.182059 4.324930 4.785622 5.030727 4.305120 3.110610 1.097335 2.545467 3.095785 4.698332 5.273673 3.824906 3.978251 3.621012 2.330482 1.762679 1.770409 0.000000 1.000871 4.698869 2.234453 4.388378 4.647548 3.230513 5.731255 1.958898 3.855959 2.462318 6.113762 3.764093 6.402495 5.843864 6.494331 6.666165 6.445943 6.669263 3.237655 4.443256 4.542441 6.629402 7.409368 5.986287 0.000000 5.601023 0.999910 3.751592 3.925987 2.529712 4.682435 4.970083 4.383159 1.967495 3.201333 2.412383 6.165845 5.584729 5.874522 4.839743 3.123489 1.649466 3.165508 6.744240 6.606737 6.590415 5.046179 6.483385 6.046095 5.625739 0.000000 3.728434 2.274367 0.997905 4.664971 3.913243 4.403177 6.155235 3.215922 2.515588 1.955985 4.908026 5.700042 6.850191 6.732233 6.515392 5.603136 4.669037 5.634773 5.728285 6.322561 6.376753 6.620658 7.918818 6.830573 3.217437 3.254915 0.000000 0.9973149 0.7454777 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79874 -18.79328 -18.77906 -9.95471 -9.94956 -9.94700 -9.90487 -9.90088 -9.89437 -9.89155 -9.89091 -9.87954 -9.87045 -0.99369 -0.97539 -0.95692 -0.77944 -0.71119 -0.70660 -0.66998 -0.62637 -0.61399 -0.57421 -0.55250 -0.52941 -0.50112 -0.48137 -0.45065 -0.43714 -0.40206 -0.38752 -0.38491 -0.37534 -0.37036 -0.36268 -0.35379 -0.33808 -0.33468 -0.32734 -0.32516 -0.31988 -0.31315 -0.29827 -0.28995 -0.28626 -0.28223 -0.24677 -0.17367 -0.16841 -0.00960 -0.00190 0.00643 0.04386 0.08445 0.09602 0.10057 0.10480 0.11652 0.12747 0.13182 0.14282 0.14808 0.15033 0.16086 0.16473 0.17939 0.18552 0.19510 0.20350 0.20985 0.22077 0.22670 0.23733 0.25182 0.27375 0.27914 0.28751 0.29229 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0.00007 -0.00048 -0.00086 0.00135 0.00026 0.00038 -0.00005 0.00010 0.00019 -0.00005 0.00012 0.01487 0.00319 0.00237 -0.00834 0.01251 0.00375 -0.01315 -0.02571 0.00263 0.04803 -0.03318 0.00024 -0.06021 -0.05498 -0.04008 0.04772 0.00442 0.01499 -0.01690 -0.01505 0.01373 0.02145 -0.02346 0.02265 0.01058 0.00708 -0.00668 -0.00053 0.08390 -0.00152 -0.03283 -0.01156 -0.00363 -0.00074 -0.00092 0.00116 -0.03225 -0.00094 -0.47244 0.62406 0.77567 -0.49886 0.13328 -0.18718 -0.68503 0.36898 0.60239 0.28342 0.04546 0.10679 -0.30639 -0.11937 0.00600 -0.22424 -0.08040 0.20086 -0.41199 0.17611 -0.11758 -0.28514 0.05067 0.14249 -0.00267 -0.26432 0.07443 -0.51035 0.18499 -0.10576 0.15203 -0.14961 0.04587 0.06272 -0.34401 0.09157 -0.03426 -0.15978 0.09312 0.15291 -0.12152 -0.04075 0.29863 -0.13915 -0.03728 0.10447 -0.12554 0.10099 0.03169 0.05703 0.33595 0.28536 -0.02039 0.06563 0.17925 0.22316 -0.00644 -0.24739 0.30751 0.26086 -0.64883 0.98553 0.39170 0.13089 0.18202 -1.38511 -0.04553 -0.38385 -0.09307 0.28138 -0.34516 0.11333 0.17850 0.77253 0.85818 -0.47289 -0.02515 0.11706 0.79968 0.03577 -0.52492 0.12079 -0.22653 0.07809 0.08426 0.05057 0.00398 0.04123 -0.09697 0.12667 0.02024 -0.28033 0.34843 0.20301 -0.00412 0.02441 0.03915 0.02336 -0.01451 0.01801 -0.00829 0.04549 0.03108 -0.01209 0.00565 -0.00240 -0.01011 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13225 0.85949 0.94454 0.89330 1.04294 1.12061 1.30890 0.25019 0.36518 0.51920 1.13222 0.85956 0.93853 0.89474 1.16605 0.98798 1.32489 0.40582 0.21266 0.53255 1.13222 0.85956 0.93860 0.89673 1.02482 1.13043 1.32329 0.27786 0.35320 0.53044 1.17432 0.81383 0.74720 0.43358 0.89943 0.91264 0.79757 -0.17249 -0.19240 0.17863 1.17422 0.81396 0.74061 0.36981 0.88939 0.90560 0.84587 -0.09263 -0.11506 0.25200 1.17427 0.81390 0.74700 0.38662 0.89441 0.91391 0.81657 -0.09200 -0.10847 0.24048 1.17421 0.81419 0.71723 0.72170 0.87353 0.93684 0.88050 0.12164 0.19242 0.13605 1.17432 0.81388 0.76570 0.32192 0.92810 0.79927 0.85019 0.09500 0.09453 0.20896 1.17429 0.81391 0.76024 0.31671 0.91658 0.79693 0.87318 0.04409 0.08820 0.22441 1.17422 0.81399 0.75790 0.29292 0.75804 0.95326 0.89556 0.01268 0.21868 0.22910 1.17415 0.81426 0.72153 0.72943 0.91861 0.88966 0.93648 0.21916 0.16190 0.24953 1.17413 0.81429 0.72085 0.72469 0.93375 0.89951 0.92112 0.26197 0.19683 0.21751 1.17423 0.81432 0.72813 0.66916 0.91319 0.92622 0.87758 0.21621 0.24515 0.14212 0.51374 0.26036 0.51581 0.27477 0.51027 0.24044 0.52275 0.30236 0.51079 0.24063 0.50741 0.20608 0.51221 0.26077 0.51355 0.26425 0.51590 0.26695 0.51609 0.26186 0.51430 0.25675 0.46894 0.14627 0.47454 0.17500 0.46643 0.13847 -0.9030 3.0215 0.0747 3.1544 -71.8003 -71.4712 -80.5064 0.6858 -1.4041 0.3638 2.7923 3.1215 -5.9138 0.6858 -1.4041 0.3638 50.2293 36.2853 -0.2049 13.0112 -3.9194 -1.6324 7.7327 -1.3880 0.1660 0.3055 -1652.2697 -1242.5634 -172.7830 -2.8914 -19.4536 12.5106 0.3637 -5.1608 -3.3958 -487.0459 -325.8753 -250.6343 -0.4025 -5.6289 -0.5449 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785710 0.000000 2.735978 2.742243 0.000000 3.743426 3.781899 4.236769 0.000000 4.250557 2.512384 3.766241 1.429233 0.000000 2.447870 4.245598 3.719139 1.430342 2.486007 0.000000 4.994485 5.074937 5.762710 1.526589 2.564533 2.546698 0.000000 1.405563 3.677207 2.408348 2.450803 2.845218 1.415903 3.842971 0.000000 3.708413 1.420313 2.470603 2.441801 1.416263 2.830607 3.849304 2.433028 0.000000 2.423926 2.364279 1.410570 2.827152 2.460479 2.455619 4.353481 1.409095 1.402768 0.000000 5.770434 2.938286 4.985346 2.607415 1.522617 3.909506 3.053444 4.365879 2.516083 3.826315 0.000000 2.853836 5.762470 4.928713 2.588806 3.896000 1.520010 2.988333 2.523478 4.349847 3.830605 5.196068 0.000000 5.748389 5.731550 6.509399 2.564912 3.365933 3.440717 1.553340 4.663151 4.606842 5.144517 3.594055 3.713378 0.000000 4.984739 5.891799 6.208957 2.164677 3.433491 2.651612 1.103977 4.048905 4.583053 4.835558 4.076220 2.535539 2.173480 0.000000 5.802374 5.174064 6.262772 2.178333 2.748744 3.392780 1.106229 4.575156 4.124715 4.868534 2.747264 3.945022 2.182865 1.761865 0.000000 6.256711 2.946544 5.212747 3.336246 2.195496 4.556705 3.805462 4.880861 2.857989 4.193066 1.110152 5.868586 4.561474 4.719090 3.287102 0.000000 6.234785 2.912070 5.180081 3.343786 2.191732 4.551874 3.818098 4.861880 2.833872 4.167261 1.109813 5.869086 3.975971 4.899072 3.632278 1.792720 0.000000 6.314300 4.027685 5.903471 2.742061 2.188202 4.165657 2.587006 4.923053 3.449569 4.643169 1.099719 5.224788 2.991980 3.612795 2.045559 1.770806 1.768388 0.000000 2.332089 6.174764 4.836576 3.482331 4.646449 2.162019 4.068767 2.585681 4.816710 3.993230 6.051169 1.100662 4.705472 3.628314 5.025231 6.698359 6.663574 6.195528 0.000000 3.546840 6.275816 5.572041 2.967608 4.300785 2.185802 3.064893 3.226416 4.876946 4.460933 5.483751 1.107262 4.045999 2.305508 3.829885 6.023963 6.303051 5.402773 1.781998 0.000000 3.680723 6.289014 5.667322 2.889369 4.248510 2.187022 2.880913 3.302661 4.884703 4.521968 5.392051 1.105664 3.155962 2.419130 3.936641 6.201791 5.964410 5.263901 1.786814 1.781810 0.000000 6.113624 5.296767 6.433135 2.843330 3.168349 3.906195 2.208281 4.924347 4.372897 5.121159 3.072848 4.494121 1.105380 3.102265 2.557235 4.111487 3.190068 2.506326 5.434341 4.934218 4.023030 0.000000 6.708923 6.737056 7.587310 3.523272 4.337176 4.376123 2.207411 5.673462 5.642004 6.208911 4.358937 4.409594 1.105974 2.508965 2.521326 5.240018 4.754118 3.550559 5.418829 4.557632 3.743461 1.790696 0.000000 5.324587 5.998507 6.369829 2.824010 3.775851 3.265603 2.202827 4.423626 4.802952 5.079206 4.308688 3.302894 1.105104 2.541124 3.105943 5.330622 4.591578 3.901785 4.152797 3.849202 2.534223 1.780654 1.790388 0.000000 0.993492 4.645932 2.179921 4.411300 4.647708 3.257638 5.775611 1.960501 3.815391 2.417468 6.127284 3.837211 6.520257 5.864128 6.521210 6.531245 6.502549 6.802661 3.309522 4.506812 4.644650 6.769584 7.525757 6.121515 0.000000 5.631525 0.986882 3.726101 4.006384 2.597161 4.753037 5.090838 4.422799 2.002806 3.216879 2.466278 6.265572 5.683230 6.001057 5.009903 2.309762 2.305885 3.555817 6.805714 6.713376 6.709596 5.127559 6.612029 6.101842 5.573289 0.000000 3.718448 2.229271 0.991001 4.680392 3.915962 4.422667 6.190209 3.233729 2.506079 1.970539 4.897512 5.745963 6.906064 6.756942 6.567378 5.001404 4.966247 5.910627 5.751409 6.362742 6.444491 6.688636 7.985100 6.866853 3.159207 3.192443 0.000000 0.9743252 0.7245855 0.4357209 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5375 LenP2D= 18426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.64D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.052100426000 -614.119388123274 -0.067287697274 -614.315835720776 -0.196447597502 -614.332310759117 -0.016475038341 -614.349326264734 -0.017015505617 -614.350524259740 -0.001197995006 -614.350560433464 -0.000036173724 -614.350566838951 -0.000006405488 -614.350557733403 0.000009105549 -614.350557706892 0.000000026510 -614.350558234054 -0.000000527162 -614.350558385089 -0.000000151035 -614.350558393457 -0.000000008368 -614.350558393919 -0.000000000462 -614.350558393988 -0.000000000069 -614.350558393980 0.000000000008 -614.350558393970 0.000000000010 -614.350558394 17 6.119132566031e+02 -3.096463008803e+03 1.039711844204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55277097e-01 1.18873912e+00 2.93750669e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025220712 -0.017905817 -0.003180638 0.011745298 0.028280186 -0.001296358 0.025414203 0.008955795 -0.003102993 -0.001161803 -0.000536007 0.005127552 0.006080215 -0.001852203 -0.000950682 0.005964805 0.002255478 -0.000998687 -0.003124063 -0.001008641 0.012196805 -0.010984320 0.014899951 0.000594442 -0.006313935 -0.016705156 -0.000103780 -0.020338376 -0.006177012 0.002872494 -0.007976347 0.004364386 0.001067527 -0.001004136 -0.013767339 -0.000778052 -0.006035288 -0.000769036 -0.004712605 0.001078358 0.001101881 -0.003302608 0.000162150 -0.000051445 -0.002536130 -0.001528977 0.003137210 0.002999451 -0.002616440 0.005377170 0.000021923 -0.002050289 0.002984259 -0.001731668 0.000359328 0.002451008 0.000236092 -0.004084276 -0.001385578 0.004233841 -0.005049782 -0.000747823 -0.001716618 0.001313217 0.004864177 -0.002955980 -0.007306198 0.000071602 0.000167521 0.001443886 -0.003959176 -0.002264668 -0.007386367 -0.000002544 0.000965378 0.009731170 -0.007474642 -0.001028033 -0.001552744 -0.006400682 0.000176475 0.028280186 0.007773043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.358141196181 -614.358161242859 -0.000020046677 -614.358161284381 -0.000000041523 -614.358161308613 -0.000000024232 -614.358161324475 -0.000000015862 -614.358161324669 -0.000000000193 -614.358161324758 -0.000000000089 -614.358161324777 -0.000000000019 -614.358161324775 0.000000000002 -614.358161325 9 6.113753597853e+02 -3.076155529152e+03 1.029868404931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801233 -18.793093 -18.778287 -9.959905 -9.954659 -9.953103 -9.910550 -9.905732 -9.904773 -9.901901 -9.895124 -9.884355 -9.877468 -0.984516 -0.966013 -0.947706 -0.777607 -0.708770 -0.703777 -0.667006 -0.625056 -0.614611 -0.572428 -0.550320 -0.526731 -0.495861 -0.478940 -0.447380 -0.435776 -0.397740 -0.386161 -0.383172 -0.372868 -0.368176 -0.357439 -0.351172 -0.338482 -0.335817 -0.325786 -0.319701 -0.319336 -0.316424 -0.293395 -0.292152 -0.290389 -0.285187 -0.248833 -0.179631 -0.174070 -0.015156 -0.012059 0.006249 0.048563 0.083140 0.099169 0.101599 0.103063 0.108408 0.111164 0.124627 0.131833 0.144746 0.149504 0.153333 0.166763 0.176224 0.184814 0.186687 0.190659 0.197077 0.207902 0.220081 0.233579 0.252792 0.257753 0.269396 0.272779 0.283924 0.298481 0.303539 0.310933 0.313452 0.327592 0.334474 0.355437 0.363468 0.374049 0.383051 0.392246 0.398699 0.420829 0.425097 0.429942 0.435225 0.441618 0.450710 0.457218 0.478224 0.502089 0.513999 0.534691 0.540669 0.561265 0.597933 0.606292 0.614366 0.627886 0.656424 0.698624 0.730902 0.736580 0.751624 0.811803 0.818137 0.831480 0.857607 0.878516 0.894797 0.927921 0.946570 0.948571 0.979911 0.989964 1.016844 1.040630 1.049620 1.062212 1.082046 1.096583 1.112595 1.126780 1.132301 1.148447 1.156241 1.162390 1.194252 1.222054 1.248996 1.267591 1.293050 1.321973 1.426405 1.684537 1.760851 1.769173 22.280554 22.579843 22.580790 22.597201 22.626780 22.647679 22.668905 22.702085 22.720777 22.849970 41.504503 41.524431 41.542139 29.117430 29.117484 29.117104 15.954741 15.953677 15.954805 15.955071 15.956051 15.955387 15.955037 15.957184 15.957600 15.955854 2.463654 2.592501 2.703110 1.572825 1.556198 1.572372 1.525427 1.644760 1.579085 1.541693 1.624101 1.637898 1.724800 1.512512 1.878252 1.451535 1.035537 1.280739 1.281931 1.113230 1.259278 1.209148 1.204423 1.813594 1.398847 1.392588 1.724796 1.631051 1.927168 1.731952 2.019898 1.516195 1.603322 1.559629 1.663644 1.832559 1.683474 1.742294 1.689713 1.633290 1.331276 1.555981 1.354810 1.439798 1.420847 1.568572 1.270069 1.219306 1.359455 0.925398 1.139341 1.164774 1.844929 1.576586 1.146734 1.365757 1.635320 1.527682 1.924401 1.415982 1.116060 1.470009 1.491023 1.410869 1.380777 1.408030 1.316677 1.570823 1.328189 2.055773 1.367781 1.943379 2.407017 1.581970 2.051037 1.798993 1.675845 2.214323 2.260286 2.621329 2.105836 2.071302 2.412591 2.128840 1.640811 1.912196 1.818602 2.208715 1.954315 1.914877 3.220737 2.014783 3.104442 2.220930 2.554813 2.835412 2.521472 2.468673 2.334096 2.586726 2.641156 2.618603 3.051219 3.163726 3.013775 2.881698 3.032537 2.689792 2.753101 2.607756 3.012900 2.784083 2.648787 2.628968 2.793988 2.708036 2.794373 2.820125 2.729737 2.799122 2.796313 2.825632 2.687885 2.768902 2.851127 2.900942 2.934462 2.604337 2.741296 4.976854 5.057291 5.096880 57.410040 57.410768 57.414526 57.404550 57.395991 57.393266 57.384415 57.398691 57.395707 57.390489 105.846308 105.844531 105.844848 6.113753597853D+02 PT3098.600S 2017-10-18T17:45:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.436605 -0.454991 -0.467156 0.407695 0.216229 0.213296 -0.568303 -0.051873 -0.008542 -0.106348 -0.814723 -0.864654 -0.706324 0.225896 0.209426 0.249289 0.174889 0.248577 0.286506 0.227022 0.222208 0.217146 0.222050 0.228947 0.384783 0.350464 0.395095 0.00000 -9.95310 -9.91055 -9.90573 -9.90477 -9.90190 -9.89512 -9.88436 -9.87747 -0.98452 -0.96601 -0.94771 -0.77761 -0.70877 -0.70378 -0.66701 -0.62506 -0.61461 -0.57243 -0.55032 -0.52673 -0.49586 -0.47894 -0.44738 -0.43578 -0.39774 -0.38616 -0.38317 -0.37287 -0.36818 -0.35744 -0.35117 -0.33848 -0.33582 -0.32579 -0.31970 -0.31934 -0.31642 -0.29340 -0.29215 -0.29039 -0.28519 -0.24883 -0.17963 -0.17407 -0.01516 -0.01206 0.00625 0.04856 0.08314 0.09917 0.10160 0.10306 0.10841 0.11116 0.12463 0.13183 0.14475 0.14950 0.15333 0.16676 0.17622 0.18481 0.18669 0.19066 0.19708 0.20790 0.22008 0.23358 0.25279 0.25775 0.26940 0.27278 0.28392 0.29848 0.30354 0.31093 0.31345 0.32759 0.33447 0.35544 0.36347 0.37405 0.38305 0.39225 0.39870 0.42083 0.42510 0.42994 0.43522 0.44162 0.45071 0.45722 0.47822 0.50209 0.51400 0.53469 0.54067 0.56127 0.59793 0.60629 0.61437 0.62789 0.65642 0.69862 0.73090 0.73658 0.75162 0.81180 0.81814 0.83148 0.85761 0.87852 0.89480 0.92792 0.94657 0.94857 0.97991 0.98996 1.01684 1.04063 1.04962 1.06221 1.08205 1.09658 1.11260 1.12678 1.13230 1.14845 1.15624 1.16239 1.19425 1.22205 1.24900 1.26759 1.29305 1.32197 1.42641 1.68454 1.76085 1.76917 22.28055 22.57984 22.58079 22.59720 22.62678 22.64768 22.66890 22.70208 22.72078 22.84997 41.50450 41.52443 41.54214 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 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H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13229 0.85946 0.94637 0.90070 1.03059 1.11535 1.31103 0.24227 0.38224 0.52654 1.13225 0.85954 0.93961 0.90021 1.15835 0.98167 1.32507 0.41376 0.22707 0.54296 1.13225 0.85954 0.93967 0.90308 1.01368 1.12750 1.32453 0.29166 0.35189 0.53794 1.17438 0.81386 0.74617 0.46565 0.89162 0.89989 0.78933 -0.13989 -0.19993 0.20258 1.17429 0.81399 0.73914 0.41275 0.88101 0.89536 0.83509 -0.12941 -0.09059 0.25299 1.17433 0.81394 0.74579 0.41551 0.88647 0.90282 0.81003 -0.08453 -0.10473 0.24326 1.17424 0.81419 0.71746 0.71509 0.86314 0.93807 0.87587 0.12626 0.23575 0.12723 1.17436 0.81389 0.76432 0.34990 0.91770 0.79360 0.84625 0.06472 0.08889 0.21228 1.17434 0.81392 0.75795 0.35844 0.90607 0.78606 0.87079 0.01127 0.06135 0.22397 1.17426 0.81398 0.75767 0.32165 0.74807 0.95228 0.88833 0.01141 0.17925 0.23136 1.17418 0.81432 0.71695 0.75238 0.92969 0.88728 0.91599 0.28831 0.19670 0.21415 1.17417 0.81431 0.72051 0.73417 0.93004 0.88815 0.91764 0.26108 0.19479 0.21852 1.17427 0.81434 0.72627 0.68485 0.90508 0.92079 0.86934 0.20658 0.24119 0.14460 0.51650 0.24846 0.51589 0.27724 0.50815 0.26036 0.50806 0.25948 0.51136 0.22945 0.50845 0.20790 0.50865 0.26381 0.51022 0.26769 0.51195 0.26770 0.51156 0.27192 0.51073 0.26382 0.47289 0.14140 0.47940 0.13626 0.46928 0.13488 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.446857 -0.480495 -0.481736 0.356320 0.215388 0.197112 -0.587306 -0.025911 0.035840 -0.078270 -0.889944 -0.853378 -0.687319 0.235044 0.206877 0.231494 0.232467 0.259187 0.283655 0.227534 0.222088 0.220349 0.216525 0.225446 0.385706 0.384338 0.395844 0.00000 -4.65503583e-01 1.29188328e+00 5.90487601e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1832 3.2836 0.1501 3.4935 -72.4334 -71.2881 -80.9061 2.0376 -0.9928 0.6238 2.4425 3.5878 -6.0303 2.0376 -0.9928 0.6238 44.5282 43.7314 -3.5968 10.8631 -2.2174 -1.4093 8.5762 -0.1130 0.8361 0.8935 -1697.4967 -1271.3888 -176.6525 2.1419 -35.7786 30.6444 3.2753 -22.0896 -3.8014 -502.9308 -339.3323 -253.2330 1.3680 -9.3495 3.5334 0 -614.3581613 3.024E-9 1.45E-5 1.8159035,2.6674406,-4.4833441,1.5149368,-0.7381107,0.4637602 C01 [X(C10H14O3)] -0.4655036 1.2918833 0.0590488 @ 0.000011583 -0.000018254 -0.000001791 0.000001451 0.000006059 0.000035029 -0.000005114 -0.000002917 -0.000010645 -0.000012975 0.000043684 -0.000018867 -0.000028566 -0.000016471 0.000025832 0.000040487 -0.000030718 -0.000005557 0.000017452 -0.000007783 0.000021638 -0.000044497 0.000012903 0.000014633 0.000023263 -0.000015370 -0.000029712 0.000009029 0.000034748 -0.000005847 0.000016505 -0.000008785 -0.000015316 -0.000008159 0.000002103 -0.000003308 -0.000005946 -0.000006253 -0.000013472 -0.000000724 0.000005114 0.000008153 -0.000003962 0.000000318 -0.000003438 -0.000000912 0.000001837 0.000003828 -0.000002218 -0.000002188 0.000002026 -0.000005234 0.000002807 0.000000910 0.000000619 0.000000756 0.000000214 0.000006107 -0.000001586 0.000005080 -0.000000942 0.000004448 0.000008105 0.000000949 -0.000002051 0.000005983 -0.000000180 -0.000002563 0.000000145 -0.000000076 -0.000001915 0.000003919 0.000000328 0.000003276 -0.000001421 -0.000006261 0.000002579 -0.000027463 -0.000002008 -0.000003778 0.000001343 168.10519999999997 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192757 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29801.inp" -scrdir="/scratch/" chk=000192757-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 000192757 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000046 0.000019 0.034743 0.011214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.5536021485 158 368 158 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 27 27 27 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785711 0.000000 2.735979 2.742244 0.000000 3.743426 3.781898 4.236769 0.000000 4.250557 2.512385 3.766241 1.429232 0.000000 2.447870 4.245598 3.719140 1.430342 2.486007 0.000000 4.994485 5.074936 5.762710 1.526589 2.564533 2.546698 0.000000 1.405562 3.677208 2.408348 2.450804 2.845218 1.415904 3.842971 0.000000 3.708413 1.420313 2.470604 2.441801 1.416263 2.830608 3.849303 2.433029 0.000000 2.423926 2.364279 1.410571 2.827151 2.460479 2.455619 4.353480 1.409095 1.402768 0.000000 5.770434 2.938286 4.985346 2.607414 1.522617 3.909506 3.053444 4.365879 2.516083 3.826315 0.000000 2.853835 5.762470 4.928713 2.588806 3.896000 1.520009 2.988332 2.523478 4.349847 3.830604 5.196067 0.000000 5.748389 5.731550 6.509400 2.564912 3.365933 3.440716 1.553340 4.663151 4.606842 5.144517 3.594056 3.713378 0.000000 4.984738 5.891800 6.208957 2.164678 3.433491 2.651611 1.103977 4.048906 4.583053 4.835558 4.076220 2.535539 2.173480 0.000000 5.802373 5.174064 6.262773 2.178333 2.748743 3.392779 1.106228 4.575156 4.124715 4.868534 2.747264 3.945021 2.182865 1.761865 0.000000 6.256712 2.946544 5.212747 3.336246 2.195496 4.556706 3.805462 4.880862 2.857989 4.193066 1.110152 5.868586 4.561475 4.719091 3.287102 0.000000 6.234785 2.912070 5.180081 3.343786 2.191732 4.551875 3.818098 4.861881 2.833873 4.167261 1.109813 5.869086 3.975971 4.899073 3.632278 1.792720 0.000000 6.314300 4.027685 5.903471 2.742061 2.188202 4.165657 2.587006 4.923053 3.449569 4.643169 1.099719 5.224787 2.991980 3.612796 2.045559 1.770806 1.768388 0.000000 2.332089 6.174765 4.836576 3.482332 4.646448 2.162019 4.068767 2.585681 4.816711 3.993230 6.051169 1.100662 4.705471 3.628314 5.025231 6.698359 6.663574 6.195528 0.000000 3.546839 6.275816 5.572041 2.967608 4.300785 2.185801 3.064893 3.226416 4.876945 4.460932 5.483751 1.107262 4.045999 2.305508 3.829885 6.023963 6.303051 5.402774 1.781998 0.000000 3.680723 6.289014 5.667322 2.889369 4.248510 2.187022 2.880913 3.302660 4.884703 4.521968 5.392051 1.105664 3.155962 2.419129 3.936641 6.201791 5.964410 5.263901 1.786813 1.781810 0.000000 6.113624 5.296767 6.433136 2.843330 3.168350 3.906195 2.208282 4.924348 4.372897 5.121160 3.072848 4.494121 1.105381 3.102265 2.557235 4.111488 3.190068 2.506325 5.434340 4.934219 4.023031 0.000000 6.708923 6.737056 7.587310 3.523273 4.337176 4.376123 2.207412 5.673463 5.642004 6.208911 4.358937 4.409594 1.105974 2.508965 2.521326 5.240019 4.754118 3.550558 5.418830 4.557633 3.743462 1.790696 0.000000 5.324586 5.998507 6.369829 2.824010 3.775851 3.265603 2.202827 4.423626 4.802952 5.079206 4.308688 3.302893 1.105104 2.541123 3.105943 5.330622 4.591578 3.901785 4.152796 3.849202 2.534223 1.780655 1.790389 0.000000 0.993492 4.645932 2.179921 4.411300 4.647708 3.257638 5.775611 1.960500 3.815391 2.417468 6.127283 3.837210 6.520257 5.864128 6.521210 6.531245 6.502550 6.802661 3.309522 4.506811 4.644649 6.769584 7.525758 6.121515 0.000000 5.631525 0.986882 3.726102 4.006383 2.597161 4.753037 5.090838 4.422800 2.002806 3.216880 2.466278 6.265572 5.683230 6.001057 5.009902 2.309761 2.305885 3.555817 6.805714 6.713375 6.709596 5.127558 6.612029 6.101842 5.573290 0.000000 3.718448 2.229271 0.991001 4.680391 3.915961 4.422666 6.190208 3.233728 2.506079 1.970538 4.897511 5.745962 6.906063 6.756942 6.567377 5.001405 4.966247 5.910627 5.751408 6.362741 6.444490 6.688636 7.985100 6.866852 3.159207 3.192444 0.000000 C10H14O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,7,5,6,4,9,8,10,2,1,3/E:(2,3)(5,6)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27OOOC3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s5;s3s8s9;s5;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9743252 0.7245855 0.4357209 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= 5671 NPrTT= 28756 LenC2= 5375 LenP2D= 18426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.64D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.079559582464 -614.141529094171 -0.061969511707 -614.326825446304 -0.185296352133 -614.345179751725 -0.018354305421 -614.356885453102 -0.011705701377 -614.358139711012 -0.001254257911 -614.358178516331 -0.000038805319 -614.358183532026 -0.000005015695 -614.358168226930 0.000015305096 -614.358168311445 -0.000000084514 -614.358168611028 -0.000000299584 -614.358168744703 -0.000000133674 -614.358168753537 -0.000000008835 -614.358168754164 -0.000000000626 -614.358168754198 -0.000000000034 -614.358168754211 -0.000000000013 -614.358168754221 -0.000000000010 -614.358168754 17 6.113753137148e+02 -3.076155438886e+03 1.029868354268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.67D+02 9.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 7.71D+01 1.53D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 1.69D-01 3.75D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 5.34D-05 5.90D-04. 45 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 4.48D-09 5.72D-06. 6 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 4.19D-13 6.97D-08. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 1.30D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.848 -0.078 142.783 -4.514 -0.047 69.528 271.822 1.778 271.121 -17.950 -0.567 110.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.100S 2017-10-18T17:49:59.000+02:00 -18.80123 -18.79309 -18.77829 -9.95990 -9.95466 -9.95310 -9.91055 -9.90573 -9.90477 -9.90190 -9.89513 -9.88436 -9.87747 -0.98452 -0.96601 -0.94771 -0.77761 -0.70877 -0.70378 -0.66701 -0.62506 -0.61461 -0.57243 -0.55032 -0.52673 -0.49586 -0.47894 -0.44738 -0.43578 -0.39774 -0.38616 -0.38317 -0.37287 -0.36818 -0.35744 -0.35117 -0.33848 -0.33582 -0.32579 -0.31970 -0.31934 -0.31642 -0.29340 -0.29215 -0.29039 -0.28519 -0.24883 -0.17963 -0.17407 -0.01515 -0.01206 0.00625 0.04856 0.08314 0.09917 0.10160 0.10306 0.10841 0.11116 0.12463 0.13183 0.14475 0.14951 0.15333 0.16676 0.17622 0.18482 0.18669 0.19066 0.19707 0.20790 0.22008 0.23358 0.25279 0.25776 0.26939 0.27278 0.28392 0.29848 0.30353 0.31093 0.31345 0.32760 0.33447 0.35543 0.36347 0.37404 0.38305 0.39224 0.39870 0.42082 0.42510 0.42994 0.43522 0.44161 0.45071 0.45721 0.47821 0.50208 0.51399 0.53469 0.54067 0.56126 0.59793 0.60629 0.61436 0.62788 0.65643 0.69862 0.73089 0.73658 0.75163 0.81180 0.81813 0.83148 0.85760 0.87851 0.89480 0.92792 0.94657 0.94857 0.97991 0.98996 1.01684 1.04063 1.04962 1.06221 1.08205 1.09658 1.11259 1.12678 1.13230 1.14845 1.15624 1.16239 1.19425 1.22205 1.24900 1.26758 1.29306 1.32197 1.42641 1.68454 1.76085 1.76917 22.28055 22.57984 22.58079 22.59720 22.62678 22.64768 22.66890 22.70208 22.72077 22.84997 41.50450 41.52443 41.54214 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.446859 -0.480501 -0.481735 0.356311 0.215357 0.197143 -0.587331 -0.025905 0.035853 -0.078281 -0.889935 -0.853374 -0.687329 0.235048 0.206884 0.231498 0.232467 0.259187 0.283656 0.227533 0.222088 0.220355 0.216527 0.225453 0.385707 0.384339 0.395845 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 O O C C C C C C C C C C -0.061152 -0.096162 -0.085890 0.356311 0.215357 0.197143 -0.145399 -0.025905 0.035853 -0.078281 -0.166783 -0.120098 -0.024993 0.00000 4.73821181e-01 1.28883676e+00 -5.95265311e-02 1.48848231e+02 -7.80867009e-02 1.42783043e+02 -4.51433578e+00 -4.71506850e-02 6.95279647e+01 -11.8669 -4.4460 -0.0007 -0.0007 0.0004 9.9935 57.1277 84.9749 105.5551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5889 84.9558 105.4868 124.3929 159.3495 161.7336 174.1559 195.5502 208.3296 257.5511 263.3399 298.4486 310.5870 318.4425 362.0704 385.4585 397.5573 411.3005 447.9363 464.0550 471.2852 541.5264 584.7555 608.0622 630.4153 657.3507 763.3814 786.1763 820.5345 874.5456 955.2390 999.9473 1019.4130 1030.5039 1038.0372 1060.1226 1072.3987 1088.8097 1103.2934 1160.4241 1224.5846 1249.7464 1252.7129 1262.5605 1311.2918 1368.7648 1385.9076 1396.3171 1398.7382 1406.5258 1448.5221 1465.3425 1469.3346 1478.0103 1480.7279 1486.4872 1490.0859 1503.0171 1515.7101 1630.2677 1640.2530 2946.0873 2975.1416 2976.0727 3000.3177 3007.0447 3045.9755 3048.6191 3073.2133 3079.6430 3107.4229 3109.0413 3525.4588 3566.5841 3617.6349 1.8627 3.3995 1.3447 3.3653 1.0376 4.7808 2.8579 1.2209 1.0446 4.4552 4.9372 4.2693 3.2951 3.0353 4.3175 2.3062 3.8749 1.2160 6.4434 5.4191 1.1069 5.2216 5.8604 5.9074 2.6482 5.6172 5.2698 1.2590 2.7657 3.1526 2.1450 1.7232 1.9990 1.5456 1.4617 2.2760 3.0320 2.1739 1.7945 1.5232 1.4726 1.2518 3.8493 1.6391 1.5166 4.3385 1.3193 1.3369 1.3480 2.6368 2.3157 1.1852 1.0464 1.5915 1.0645 1.1072 1.0618 2.2181 1.1427 7.0847 7.9172 1.0428 1.0399 1.0349 1.0631 1.0978 1.0971 1.0968 1.0996 1.1009 1.0963 1.0903 1.0650 1.0653 1.0659 0.0035 0.0145 0.0088 0.0307 0.0155 0.0737 0.0511 0.0275 0.0267 0.1741 0.2017 0.2241 0.1873 0.1813 0.3335 0.2019 0.3608 0.1212 0.7617 0.6876 0.1449 0.9022 1.1807 1.2869 0.6201 1.4301 1.8094 0.4585 1.0971 1.4206 1.1532 1.0152 1.2240 0.9671 0.9280 1.5071 2.0544 1.5184 1.2870 1.2085 1.3011 1.1519 3.5590 1.5394 1.5365 4.7890 1.4930 1.5357 1.5538 3.0734 2.8627 1.4994 1.3311 2.0483 1.3751 1.4414 1.3890 2.9523 1.5467 11.0940 12.5501 5.3325 5.4232 5.4007 5.6385 5.8488 5.9973 6.0061 6.1187 6.1517 6.2369 6.2093 7.7989 7.9840 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