Gaussian 09 GINC-KIMIK2029 CBGUSER 000104156 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21657.inp" -scrdir="/scratch/" chk=000104156.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 10 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 23 10 24 11 12 11 25 26 27 28 29 30 31 1.3611 1.4267 1.5377 1.544 1.5442 1.5455 1.3724 1.3723 1.0964 1.0954 1.0965 1.0954 1.0963 1.0966 1.0973 1.0964 1.0965 1.3947 1.0851 1.3948 1.0828 1.3949 1.4915 1.3949 1.0851 1.0953 1.0952 1.0946 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 10 7 7 11 1 1 8 9 9 10 9 9 9 26 26 27 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 12 12 8 11 11 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.0678 109.653 109.6686 113.8565 109.2034 107.1732 107.1615 118.3362 118.3248 123.339 111.0718 112.468 111.094 106.83 107.6544 107.4777 112.4679 111.0777 111.0903 106.8211 107.4839 107.6549 110.7328 112.0086 112.0049 106.5041 106.5082 108.7842 118.331 122.1895 119.4794 118.3357 124.4357 117.2286 119.9998 120.007 119.9932 120.0082 120.003 119.9888 120.0056 116.8116 123.1827 110.8437 111.5257 110.0737 107.0001 108.8982 108.3957 111.571 111.5706 107.1505 112.3225 106.9321 106.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 12 12 7 7 7 11 11 11 1 1 8 8 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 8 11 29 30 31 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 10 24 10 24 11 12 11 12 1 11 1 11 10 25 10 25 26 27 28 26 27 28 9 25 9 25 179.9994 0.0044 63.3012 -63.2453 -179.9711 60.0038 -119.9977 -59.901 120.0976 -179.9466 0.0519 177.5271 -62.7957 57.7267 -62.2844 57.3928 177.9153 53.4801 173.1572 -66.3203 62.8368 -177.4934 -57.6909 -57.3422 62.3277 -177.8699 -173.1141 -53.4443 66.3581 179.9781 -61.2954 61.2489 -58.5842 60.1423 -177.3134 58.529 177.2555 -60.2002 -179.9962 0.1048 0.0053 -179.8937 179.9915 -0.0021 -0.01 179.9964 0.0046 179.9504 179.9064 -0.1477 -179.9903 0.0047 0.0038 179.9988 -0.0095 -179.887 -179.9553 0.1671 -139.9901 -20.8808 99.4714 39.9557 159.065 -80.5827 179.9998 -0.1308 0.0047 179.8741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6190 LenP2D= 20939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.46D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00230 0.00241 0.00270 0.00502 0.01328 0.01667 0.01703 0.02153 0.02159 0.02190 0.02197 0.02235 0.02298 0.02358 0.02440 0.05002 0.05148 0.05290 0.05390 0.05408 0.05518 0.05523 0.05592 0.06483 0.07049 0.07212 0.09349 0.10682 0.12311 0.14534 0.15523 0.15606 0.15888 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16020 0.16033 0.16050 0.16164 0.16256 0.16541 0.16609 0.20094 0.22141 0.23497 0.23732 0.24992 0.27347 0.28165 0.28262 0.28438 0.29256 0.32320 0.33542 0.33722 0.33991 0.34059 0.34065 0.34081 0.34086 0.34091 0.34173 0.34201 0.34210 0.34217 0.34239 0.34313 0.34384 0.34481 0.35334 0.35372 0.36228 0.37880 0.42965 0.43589 0.45404 0.46714 0.48588 0.50442 0.53519 RFO step: Lambda=-1.60846295D-08. 1 2 0.00075708 0.00000095 0.00000092 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66070 2.76419 2.92533 2.94585 2.94581 2.92923 2.69579 2.66333 2.09098 2.08730 2.08899 2.08731 2.09100 2.08900 2.08922 2.08933 2.08935 2.66530 2.07190 2.67987 2.06497 2.68606 2.87354 2.66573 2.06957 2.09079 2.08530 2.09164 2.09383 2.09384 2.07903 2.04996 1.90763 1.90759 1.96315 1.90710 1.88884 1.88882 2.08728 2.13456 2.06135 1.92329 1.94926 1.93327 1.88400 1.89068 1.88142 1.94927 1.92335 1.93333 1.88397 1.88133 1.89067 1.91297 1.94960 1.94955 1.87909 1.87916 1.89078 2.12585 2.08902 2.06831 2.10416 2.12891 2.05011 2.08311 2.11111 2.08896 2.00181 2.17132 2.11006 2.08184 2.08322 2.11812 1.94422 1.94409 1.94295 1.88083 1.86926 1.87904 1.94468 1.94462 1.83664 1.90914 1.91377 1.91372 3.14139 0.00051 1.06805 -1.06952 3.14090 1.04356 -2.09754 -1.04284 2.09923 -3.14121 0.00087 -3.12090 -1.02700 1.07037 -1.03419 1.05971 -3.12610 1.01891 3.11281 -1.07300 1.02712 3.12102 -1.07019 -1.05962 1.03429 3.12626 -3.11273 -1.01882 1.07315 3.14124 -1.06083 1.06007 -1.03272 1.04840 -3.11389 1.03206 3.11318 -1.04911 3.14113 -0.00007 -0.00093 3.14106 3.14121 0.00018 0.00009 -3.14093 0.00151 -3.13671 -3.14047 0.00449 -3.14076 0.00015 0.00029 3.14120 -0.00124 3.14031 3.13703 -0.00461 -2.16059 -0.05999 2.03746 0.98438 3.08498 -1.10076 3.14126 -0.00028 0.00043 -3.14112 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 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0.00006 0.00008 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00007 0.00005 0.00003 0.00002 -0.00002 -0.00005 -0.00005 -0.00008 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00007 0.00005 0.00009 0.00251 0.00249 0.00259 0.00249 0.00247 0.00257 0.00001 -0.00003 0.00000 -0.00004 0.00005 -0.00006 -0.00003 -0.00001 0.00003 0.00002 -0.00007 0.00006 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00001 -0.00005 0.00000 -0.00004 0.00005 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00006 0.00006 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00013 0.00009 -0.00003 0.00011 0.00002 0.00004 0.00001 0.00002 -0.00005 -0.00004 -0.00011 -0.00017 0.00022 0.00016 0.00018 -0.00013 -0.00010 -0.00009 -0.00005 -0.00010 -0.00007 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00032 0.00032 0.00033 0.00034 0.00034 0.00035 0.00033 0.00034 0.00035 0.00005 -0.00004 0.00002 -0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00007 -0.00022 0.00002 -0.00012 -0.00004 0.00002 -0.00006 -0.00001 0.00009 0.00001 0.00024 0.00016 0.00018 0.00028 0.00035 0.00004 0.00014 0.00021 -0.00001 0.00007 -0.00007 0.00001 0.00007 -0.00009 -0.00008 0.00000 0.00005 0.00003 -0.00007 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00007 0.00000 -0.00006 0.00005 0.00006 -0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00006 0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00001 -0.00010 0.00012 -0.00008 0.00017 0.00004 0.00005 0.00002 -0.00001 -0.00006 -0.00004 -0.00014 -0.00021 0.00025 0.00020 0.00022 -0.00019 -0.00020 -0.00015 -0.00015 -0.00016 -0.00016 0.00012 0.00012 0.00012 0.00006 0.00006 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00034 0.00035 0.00036 0.00038 0.00039 0.00040 0.00037 0.00038 0.00039 0.00001 -0.00005 0.00002 -0.00005 0.00004 0.00005 0.00004 0.00005 -0.00010 -0.00026 -0.00003 -0.00020 -0.00008 -0.00001 -0.00009 -0.00002 0.00012 0.00008 0.00029 0.00025 0.00270 0.00278 0.00294 0.00253 0.00261 0.00277 0.00001 0.00004 -0.00007 -0.00003 2.66078 2.76409 2.92525 2.94585 2.94586 2.92926 2.69572 2.66338 2.09097 2.08731 2.08900 2.08731 2.09099 2.08900 2.08921 2.08934 2.08935 2.66535 2.07191 2.67980 2.06497 2.68600 2.87359 2.66580 2.06956 2.09082 2.08526 2.09162 2.09384 2.09384 2.07904 2.05000 1.90765 1.90755 1.96315 1.90707 1.88885 1.88885 2.08728 2.13452 2.06138 1.92326 1.94928 1.93328 1.88401 1.89069 1.88141 1.94925 1.92333 1.93333 1.88400 1.88134 1.89068 1.91297 1.94960 1.94958 1.87910 1.87914 1.89077 2.12583 2.08904 2.06831 2.10414 2.12891 2.05014 2.08311 2.11106 2.08901 2.00183 2.17129 2.11007 2.08184 2.08322 2.11812 1.94410 1.94410 1.94285 1.88095 1.86918 1.87921 1.94472 1.94467 1.83666 1.90913 1.91371 1.91368 3.14124 0.00030 1.06831 -1.06932 3.14112 1.04337 -2.09774 -1.04299 2.09908 -3.14137 0.00071 -3.12079 -1.02689 1.07050 -1.03413 1.05977 -3.12603 1.01899 3.11289 -1.07291 1.02702 3.12093 -1.07029 -1.05970 1.03421 3.12618 -3.11283 -1.01892 1.07305 3.14158 -1.06048 1.06042 -1.03234 1.04879 -3.11349 1.03243 3.11356 -1.04872 3.14114 -0.00012 -0.00092 3.14101 3.14125 0.00024 0.00013 -3.14088 0.00142 -3.13698 -3.14050 0.00429 -3.14084 0.00013 0.00020 3.14117 -0.00112 3.14039 3.13732 -0.00436 -2.15789 -0.05721 2.04040 0.98691 3.08759 -1.09798 3.14127 -0.00024 0.00036 -3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004500 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 10 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 23 10 24 11 12 11 25 26 27 28 29 30 31 1.408 1.4627 1.548 1.5589 1.5589 1.5501 1.4265 1.4094 1.1065 1.1046 1.1054 1.1046 1.1065 1.1055 1.1056 1.1056 1.1056 1.4104 1.0964 1.4181 1.0927 1.4214 1.5206 1.4106 1.0952 1.1064 1.1035 1.1068 1.108 1.108 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 10 7 7 11 1 1 8 9 9 10 9 9 9 26 26 27 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 12 12 8 11 11 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.4538 109.2989 109.2971 112.48 109.2686 108.2223 108.2214 119.5921 122.3012 118.1066 110.1964 111.6845 110.7682 107.9454 108.3281 107.7973 111.6848 110.1999 110.7717 107.9436 107.7922 108.3273 109.6053 111.7038 111.701 107.664 107.6679 108.3335 121.8022 119.6922 118.5056 120.5596 121.9778 117.4626 119.3533 120.9579 119.6884 114.6953 124.4072 120.8975 119.2807 119.3599 121.3594 111.3956 111.3879 111.3226 107.7639 107.1008 107.6609 111.4219 111.4184 105.2319 109.3859 109.6509 109.6483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 12 12 7 7 7 11 11 11 1 1 8 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 8 11 29 30 31 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 10 24 10 24 11 12 11 12 1 11 1 11 10 25 10 25 26 27 28 26 27 28 9 25 9 179.9882 0.0292 61.1948 -61.2789 179.9604 59.7919 -120.1804 -59.7506 120.2772 -179.9781 0.0496 -178.8146 -58.843 61.3279 -59.2546 60.717 -179.1122 58.3793 178.3509 -61.4783 58.8495 178.8214 -61.3175 -60.7116 59.2603 179.1214 -178.3461 -58.3742 61.4868 179.9797 -60.7811 60.7373 -59.1705 60.0687 -178.4128 59.1328 178.372 -60.1096 179.9732 -0.0042 -0.0533 179.9692 179.9779 0.0104 0.0052 -179.9623 0.0866 -179.7203 -179.9357 0.2574 -179.9521 0.0084 0.0168 179.9773 -0.0708 179.9266 179.7386 -0.264 -123.7927 -3.4371 116.7376 56.401 176.7565 -63.0687 179.9811 -0.0162 0.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886785 0.000000 3.623714 1.537698 0.000000 5.844901 1.544005 2.519022 0.000000 5.846331 1.544158 2.519389 2.517301 0.000000 4.985200 1.545539 2.583719 2.486327 2.486262 0.000000 4.150859 2.500267 1.372405 3.025323 3.024822 3.845995 0.000000 2.386840 2.500038 1.372309 3.558619 3.559706 2.821398 2.415966 0.000000 3.658674 3.781830 2.375975 4.318787 4.318628 4.958408 1.394664 2.789654 0.000000 1.361065 3.781863 2.376100 4.707933 4.708984 4.213743 2.789794 1.394837 2.416108 0.000000 2.386839 4.281101 2.743403 5.015746 5.016304 5.105680 2.415826 2.415853 1.394894 1.394908 0.000000 4.886787 4.999354 3.747305 5.313896 5.313811 6.313538 2.500017 4.281120 1.491465 3.781926 2.500042 0.000000 1.426743 6.141652 4.752731 7.026765 7.028091 6.378003 4.965308 3.670803 4.103183 2.378105 2.708535 5.001663 0.000000 6.767929 2.191632 3.483214 1.096378 2.787264 2.676352 4.052880 4.451744 5.383296 5.689812 6.078965 6.345281 8.008862 0.000000 6.258944 2.208316 2.816181 1.095426 2.768367 3.467684 2.793874 4.051294 4.059855 5.009130 5.012473 4.785779 7.307010 1.759960 0.000000 5.574681 2.191997 2.755445 1.096491 3.484278 2.783790 3.322850 3.503525 4.413129 4.550839 4.930484 5.450460 6.728319 1.770172 1.767407 0.000000 6.260915 2.208463 2.816951 2.768020 1.095442 3.467623 2.793832 4.052759 4.060290 5.010742 5.013694 4.786251 7.308975 3.129280 2.567401 3.778779 0.000000 6.768937 2.191784 3.483464 2.787716 1.096301 2.676029 4.052633 4.452445 5.383241 5.690529 6.079377 6.345382 8.009823 2.609201 3.130451 3.804109 1.759810 0.000000 5.576829 2.192184 2.755599 3.484327 1.096622 2.784031 3.321440 3.505069 4.412150 4.552204 4.930801 5.449559 6.730178 3.804002 3.778915 4.345102 1.767596 1.770221 0.000000 6.073471 2.189433 3.528491 2.713428 2.712826 1.097333 4.674329 3.912322 5.890651 5.306438 6.152605 7.173219 7.471782 2.438603 3.704876 3.134298 3.704189 2.437688 3.133962 0.000000 4.710882 2.204757 2.878490 2.745106 3.467617 1.096441 4.174143 2.796140 5.141532 4.102565 5.112646 6.540096 6.107666 3.003468 3.791767 2.592315 4.353869 3.697473 3.803943 1.757817 0.000000 4.711064 2.204752 2.878105 3.467666 2.745411 1.096493 4.173363 2.796160 5.140733 4.102415 5.112136 6.539417 6.107679 3.697982 4.353900 3.803550 3.792135 3.003608 2.592897 1.757905 1.782900 0.000000 5.235914 2.715409 2.155819 2.889809 2.887000 4.232828 1.085091 3.402721 2.147549 3.874853 3.395606 2.696949 6.018569 3.808057 2.307975 3.397228 2.304738 3.806164 3.392519 4.867395 4.683543 4.682008 0.000000 2.580012 2.753002 2.176300 3.857165 3.858637 2.438828 3.414897 1.082816 3.871563 2.121357 3.377615 5.362928 3.998380 4.571571 4.577118 3.736214 4.578788 4.572549 3.738686 3.510398 2.231280 2.232020 4.323519 0.000000 2.683061 5.364857 3.827294 6.054242 6.053991 6.168195 3.376549 3.419497 2.118632 2.186327 1.085096 2.649714 2.396186 7.129242 5.987886 5.919368 5.988305 7.128953 5.918230 7.224971 6.130484 6.129379 4.258879 4.295909 0.000000 4.965530 5.786658 4.454985 6.004968 6.274798 7.020729 3.324113 4.781349 2.141654 4.049494 2.694455 1.095299 4.828056 7.066509 5.503849 5.967269 5.803318 7.305609 6.427911 7.925077 7.104685 7.267272 3.621156 5.835596 2.479229 0.000000 5.748918 4.991425 3.984976 5.039533 5.217593 6.429011 2.628611 4.792477 2.150064 4.547745 3.392375 1.095248 5.986822 6.005309 4.321364 5.239752 4.532224 6.161182 5.531696 7.173720 6.700097 6.795457 2.390026 5.862531 3.678546 1.760887 0.000000 5.242269 5.503893 4.279367 6.007197 5.566010 6.801349 3.082449 4.769342 2.131473 4.217708 2.947271 1.094562 5.256364 6.996349 5.486237 6.275425 4.989694 6.607495 5.527990 7.652192 7.146122 6.887808 3.228364 5.828905 2.949507 1.781669 1.776027 0.000000 2.093826 6.404621 4.972177 7.393619 7.078235 6.767531 5.014088 4.033507 4.033157 2.719083 2.718847 4.759218 1.095225 8.388607 7.582832 7.237660 7.270100 8.101512 6.670641 7.856247 6.661950 6.413684 6.017412 4.480666 2.217159 4.640249 5.815764 4.788922 0.000000 2.093910 6.404168 4.971676 7.076396 7.394027 6.767654 5.013369 4.033265 4.032319 2.718738 2.718026 4.757832 1.095340 8.100069 7.267181 6.668645 7.583514 8.388787 7.238533 7.856386 6.414201 6.662109 6.017131 4.480669 2.217774 4.373151 5.699472 5.158448 1.819500 0.000000 2.038546 6.924966 5.627401 7.841847 7.843561 6.962547 5.977300 4.424928 5.182774 3.272821 3.788443 6.094011 1.094891 8.776896 8.213325 7.492101 8.215649 8.778185 7.494729 8.035696 6.611286 6.611650 7.045655 4.526017 3.473791 5.887196 7.079892 6.324266 1.759768 1.759844 0.000000 1.1705217 0.5364860 0.4025490 -9.89288 -9.88199 -9.88078 -9.87900 -9.87555 -9.87088 -9.87033 -9.87026 -0.98503 -0.78610 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13220 0.85948 0.93888 0.87999 0.98185 1.18250 1.31106 0.12005 0.36766 0.47150 1.17436 0.81393 0.72609 0.50741 0.86003 0.86224 0.85624 0.05200 0.00218 -0.00035 1.17435 0.81381 0.75927 0.35082 0.91458 0.94209 0.75947 -0.20140 -0.32820 0.20334 1.17425 0.81423 0.72707 0.69294 0.91035 0.91657 0.88623 0.21400 0.21636 0.16946 1.17425 0.81423 0.72710 0.69281 0.91033 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-66.6082 -79.2522 -82.6724 0.9354 0.0541 0.0731 9.5694 -3.0746 -6.4948 0.9354 0.0541 0.0731 67.9315 8.1808 0.7605 3.6288 -11.0925 -0.4544 7.6645 -3.5540 -0.0099 0.2333 -2294.5333 -1134.6479 -277.6689 -69.6773 -2.3868 -22.7815 -0.8665 1.1518 2.5252 -597.9672 -479.1220 -237.4910 -1.2910 1.1351 -1.3222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.968500 0.000000 3.691695 1.548019 0.000000 5.929031 1.558875 2.534077 0.000000 5.930493 1.558854 2.534031 2.542429 0.000000 5.033808 1.550081 2.575675 2.518744 2.518712 0.000000 4.206975 2.571468 1.426548 3.086577 3.086159 3.903676 0.000000 2.379479 2.591216 1.409372 3.643879 3.644537 2.903856 2.432232 0.000000 3.766340 3.884043 2.478898 4.401525 4.400880 5.053560 1.410415 2.834144 0.000000 1.407984 3.891841 2.455566 4.806818 4.807530 4.320662 2.802710 1.418129 2.443694 0.000000 2.493389 4.406664 2.859076 5.124722 5.125017 5.223405 2.444402 2.460796 1.421402 1.410646 0.000000 5.037187 5.119255 3.873195 5.412055 5.408311 6.430036 2.551083 4.354748 1.520612 3.835995 2.544338 0.000000 1.462744 6.297723 4.906723 7.188329 7.189815 6.478720 5.113687 3.720816 4.303123 2.453784 2.882597 5.256883 0.000000 6.878509 2.201235 3.501654 1.106499 2.776667 2.743443 4.105812 4.566085 5.460691 5.814663 6.198441 6.425046 8.189597 0.000000 6.283172 2.218686 2.789248 1.104554 2.810483 3.500477 2.790363 4.070017 4.060400 5.026372 5.035173 4.805453 7.414812 1.788160 0.000000 5.671764 2.207758 2.795998 1.105447 3.514679 2.777560 3.424042 3.596620 4.546803 4.674103 5.080250 5.610735 6.904288 1.793217 1.785628 0.000000 6.284667 2.218674 2.789252 2.810439 1.104556 3.500455 2.789938 4.070683 4.059741 5.027145 5.035554 4.801153 7.416374 3.146136 2.626877 3.832638 0.000000 6.879776 2.201268 3.501655 2.776765 1.106508 2.743420 4.105545 4.566625 5.460208 5.815267 6.198711 6.421929 8.190908 2.551024 3.146311 3.792683 1.788149 0.000000 5.674400 2.207786 2.795912 3.514714 1.105450 2.777648 3.423308 3.597783 4.545630 4.675344 5.080694 5.604388 6.906933 3.792654 3.832653 4.378126 1.785574 1.793218 0.000000 6.129844 2.185192 3.524910 2.738144 2.737795 1.105566 4.737902 4.002316 5.987808 5.420311 6.275085 7.288892 7.579063 2.496806 3.755026 3.110228 3.754740 2.496425 3.109855 0.000000 4.733992 2.211951 2.858945 2.777550 3.503330 1.105628 4.214195 2.854929 5.220808 4.190981 5.211793 6.644212 6.173833 3.098378 3.809119 2.577901 4.383998 3.764820 3.807407 1.785075 0.000000 4.734607 2.211920 2.858562 3.503353 2.777817 1.105634 4.213688 2.854925 5.220023 4.190942 5.211463 6.641714 6.174385 3.765005 4.384004 3.807161 3.809331 3.098809 2.578315 1.785125 1.792724 0.000000 5.303277 2.762283 2.187839 2.927791 2.927127 4.277003 1.096404 3.428797 2.160412 3.899032 3.430704 2.737150 6.185702 3.822598 2.297522 3.481262 2.296678 3.822152 3.480193 4.915337 4.715036 4.714596 0.000000 2.529332 2.841028 2.193540 3.949952 3.951208 2.531240 3.442617 1.092737 3.925821 2.152780 3.428743 5.446295 3.989500 4.709357 4.613750 3.816490 4.614910 4.710414 3.818793 3.613201 2.300738 2.301570 4.360878 0.000000 2.785408 5.501666 3.954211 6.178649 6.179202 6.288994 3.433691 3.459614 2.178585 2.190263 1.095168 2.736153 2.579153 7.263081 6.031284 6.084644 6.031944 7.263577 6.085536 7.352295 6.229358 6.229189 4.327956 4.334809 0.000000 5.241793 5.828598 4.539887 5.956208 6.307632 7.083331 3.306252 4.870164 2.182631 4.181709 2.843541 1.106399 5.263375 6.999769 5.340767 5.975726 5.742595 7.302174 6.567289 7.967816 7.148848 7.357955 3.541229 5.936198 2.750556 0.000000 5.920215 5.066758 4.080649 5.160265 5.184629 6.511433 2.655650 4.867578 2.180323 4.622972 3.466308 1.103492 6.278413 6.083692 4.379493 5.482879 4.409167 6.104496 5.522179 7.247700 6.818597 6.831366 2.377067 5.948841 3.808059 1.785160 0.000000 5.285571 5.777254 4.507068 6.263888 5.874478 7.041662 3.265469 4.865386 2.182057 4.208542 2.887235 1.106848 5.334002 7.249530 5.693505 6.545276 5.247173 6.914732 5.890618 7.916958 7.335651 7.104468 3.476054 5.931920 2.833105 1.780291 1.784351 0.000000 2.133352 6.581069 5.142331 7.571207 7.262666 6.892958 5.169288 4.093200 4.227019 2.777787 2.868903 5.006533 1.108007 8.580050 7.706263 7.429868 7.393156 8.308131 6.879027 7.990026 6.751222 6.507163 6.194908 4.492451 2.372250 5.101334 6.058905 4.857604 0.000000 2.133312 6.580892 5.142422 7.260869 7.572246 6.892953 5.169394 4.093409 4.227733 2.778333 2.869640 5.009442 1.108011 8.306421 7.391144 6.876211 7.707286 8.580854 7.432046 7.989951 6.506791 6.751776 6.194800 4.492388 2.373017 4.791619 6.043835 5.192275 1.808418 0.000000 2.048316 7.014512 5.725520 7.941676 7.943301 6.984345 6.092676 4.427441 5.370501 3.332397 3.955943 6.356785 1.100174 8.895144 8.270453 7.601629 8.272140 8.896597 7.604554 8.060046 6.598573 6.599273 7.179619 4.453119 3.672964 6.346279 7.374207 6.416369 1.804975 1.804950 0.000000 1.1071545 0.5187212 0.3856038 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6160 LenP2D= 20778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.41D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.216895533156 -542.323150151107 -0.106254617951 -542.519919964743 -0.196769813637 -542.526138820077 -0.006218855334 -542.539032474607 -0.012893654530 -542.539405981362 -0.000373506756 -542.539413135653 -0.000007154290 -542.539420426929 -0.000007291276 -542.539562885678 -0.000142458749 -542.539563021984 -0.000000136306 -542.539563105058 -0.000000083074 -542.539563185852 -0.000000080794 -542.539563194990 -0.000000009138 -542.539563195192 -0.000000000202 -542.539563195201 -0.000000000009 -542.539563195188 0.000000000013 -542.539563195 16 5.405839405690e+02 -2.880725609861e+03 9.881152357804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85023930e-01 4.09669253e-01 1.76429320e-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 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000957739 -0.035308418 -0.000120512 -0.010569080 -0.003256276 -0.000022798 -0.054020390 -0.025030889 0.000748249 -0.000883318 0.002161290 -0.003360291 -0.000719300 0.002159373 0.003345987 0.000976081 -0.000350546 0.000005264 0.013360736 0.022483673 0.000112964 0.022253956 -0.019655253 -0.000139043 -0.003846201 0.010156066 -0.002202217 0.005908743 0.018209687 0.000766358 0.004577430 0.012362553 0.000163094 0.002438000 0.007315011 -0.002882540 0.016910966 -0.011031395 -0.000075057 -0.006403249 -0.002413150 0.000994415 0.001879738 0.006428537 0.000442862 0.003063996 -0.002374754 -0.004773054 0.001879167 0.006426228 -0.000439644 -0.006437259 -0.002439766 -0.001004346 0.003021983 -0.002334780 0.004718358 -0.005879978 0.002113529 0.000001281 0.003591203 -0.002795241 -0.004445227 0.003578298 -0.002776867 0.004426715 -0.005036929 0.003581969 -0.000390383 -0.004320363 -0.004390106 -0.000149991 0.005761633 -0.001410970 -0.000375884 0.006737143 0.002630914 -0.001441433 -0.004153676 0.004038293 0.000034843 0.003534153 0.005568630 0.005985640 0.002192494 0.008319798 0.003942857 0.002169652 0.008267621 -0.003867776 -0.000607892 -0.006654762 0.000001308 0.054020390 0.009580404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.554352688270 -542.554414956333 -0.000062268063 -542.554556009007 -0.000141052674 -542.554556184452 -0.000000175445 -542.554556202799 -0.000000018346 -542.554556261592 -0.000000058793 -542.554556265224 -0.000000003633 -542.554556265439 -0.000000000215 -542.554556265497 -0.000000000058 -542.554556265503 -0.000000000006 -542.554556266 10 5.396566713912e+02 -2.850106840493e+03 9.734003704171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783950 -9.953481 -9.945517 -9.913452 -9.908954 -9.903468 -9.892413 -9.887862 -9.886608 -9.884871 -9.876403 -9.876392 -9.875934 -0.958855 -0.773204 -0.732385 -0.692845 -0.659881 -0.633629 -0.616891 -0.608113 -0.598188 -0.543564 -0.516618 -0.479401 -0.454348 -0.429237 -0.423095 -0.406277 -0.400507 -0.382513 -0.377080 -0.367386 -0.363301 -0.358442 -0.341210 -0.339490 -0.322789 -0.319763 -0.316850 -0.316361 -0.311251 -0.285002 -0.280274 -0.271597 -0.267159 -0.255434 -0.205690 -0.182216 -0.025167 -0.015227 0.050815 0.079389 0.093185 0.100773 0.102881 0.111299 0.120357 0.125809 0.126440 0.137057 0.150035 0.153841 0.160098 0.167346 0.170238 0.171565 0.172615 0.180356 0.181378 0.189433 0.191751 0.203076 0.216834 0.219022 0.226004 0.236327 0.244743 0.248358 0.258622 0.268281 0.271416 0.285967 0.293313 0.293929 0.305521 0.307972 0.309394 0.320533 0.330972 0.338670 0.351018 0.358319 0.384615 0.393494 0.395152 0.404538 0.407692 0.408702 0.424811 0.432192 0.433963 0.457928 0.459739 0.463374 0.473828 0.497736 0.517526 0.527585 0.541838 0.591484 0.592412 0.603919 0.647683 0.656458 0.677935 0.695125 0.717310 0.776784 0.797474 0.803685 0.842668 0.873546 0.886979 0.908194 0.948384 0.957524 0.958945 0.983789 1.016548 1.045946 1.057947 1.060905 1.073397 1.087021 1.098810 1.100125 1.116819 1.138627 1.147774 1.158178 1.161831 1.178880 1.192019 1.207190 1.266070 1.267550 1.279856 1.321925 1.359011 1.439128 1.504038 1.793518 22.332574 22.518070 22.557800 22.569402 22.620101 22.638296 22.646484 22.654856 22.704667 22.721504 22.747654 22.818164 41.566766 29.116568 15.956161 15.958359 15.960465 15.955835 15.955385 15.953442 15.955936 15.952923 15.953476 15.956234 15.956993 15.956254 2.537286 1.484144 1.402620 1.568028 1.606179 1.553734 1.370110 1.336015 1.521405 1.443583 1.601123 1.472688 1.250599 1.351970 1.313803 1.147701 1.083059 0.963786 1.192757 0.923023 1.191191 1.282385 1.158832 0.972130 1.172064 1.239868 1.157838 1.371719 1.059978 1.239112 1.759375 1.379561 1.774858 1.510186 1.205485 1.642111 1.440289 1.576163 1.891889 1.039960 1.119340 1.037403 1.619551 1.214415 1.201298 1.122809 1.077657 1.285197 1.332536 1.331089 1.050563 1.119438 1.077364 1.151459 0.998599 0.964052 1.174937 1.046612 1.048728 1.687996 1.326868 1.264631 1.249336 1.131908 1.557140 1.234291 1.442359 1.561052 1.749350 1.446320 1.219787 1.484999 1.356553 1.230178 2.007937 1.654126 1.333540 1.469325 1.653728 1.469506 2.408520 1.723804 1.016665 1.811398 2.204607 2.015070 2.226915 2.286519 1.487954 1.949719 2.604767 1.878914 2.769471 1.756052 1.976233 1.592613 1.664136 2.381831 1.848868 2.947750 2.160031 2.704374 2.168773 2.123196 2.321768 2.494447 2.411425 2.741656 2.587823 2.827619 3.031289 3.045337 2.906030 2.827975 3.178068 2.972514 2.784157 2.503942 2.701548 2.736698 2.536596 2.677090 2.761321 2.630322 2.954172 2.896084 2.574481 2.883821 2.603871 2.694211 2.734501 2.928117 2.561232 2.639592 2.720282 2.836016 2.871201 3.181882 2.960371 5.393132 57.408581 57.391005 57.409248 57.409956 57.399286 57.398125 57.391302 57.401393 57.401786 57.386155 57.398884 57.384960 105.841572 5.396566713912D+02 PT2061.699S 2017-07-28T23:15:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245171 0.145867 0.611868 -0.721482 -0.721973 -0.773836 -0.657904 -0.599669 0.470479 0.358049 -0.604507 -0.834645 -0.562248 0.210289 0.217893 0.226014 0.218019 0.210446 0.225830 0.222478 0.220973 0.220900 0.250660 0.281616 0.254314 0.221861 0.225649 0.234954 0.222403 0.222608 0.248261 0.00000 -9.90347 -9.89241 -9.88786 -9.88661 -9.88487 -9.87640 -9.87639 -9.87593 -0.95886 -0.77320 -0.73239 -0.69284 -0.65988 -0.63363 -0.61689 -0.60811 -0.59819 -0.54356 -0.51662 -0.47940 -0.45435 -0.42924 -0.42310 -0.40628 -0.40051 -0.38251 -0.37708 -0.36739 -0.36330 -0.35844 -0.34121 -0.33949 -0.32279 -0.31976 -0.31685 -0.31636 -0.31125 -0.28500 -0.28027 -0.27160 -0.26716 -0.25543 -0.20569 -0.18222 -0.02517 -0.01523 0.05081 0.07939 0.09319 0.10077 0.10288 0.11130 0.12036 0.12581 0.12644 0.13706 0.15003 0.15384 0.16010 0.16735 0.17024 0.17156 0.17262 0.18036 0.18138 0.18943 0.19175 0.20308 0.21683 0.21902 0.22600 0.23633 0.24474 0.24836 0.25862 0.26828 0.27142 0.28597 0.29331 0.29393 0.30552 0.30797 0.30939 0.32053 0.33097 0.33867 0.35102 0.35832 0.38461 0.39349 0.39515 0.40454 0.40769 0.40870 0.42481 0.43219 0.43396 0.45793 0.45974 0.46337 0.47383 0.49774 0.51753 0.52759 0.54184 0.59148 0.59241 0.60392 0.64768 0.65646 0.67794 0.69513 0.71731 0.77678 0.79747 0.80369 0.84267 0.87355 0.88698 0.90819 0.94838 0.95752 0.95895 0.98379 1.01655 1.04595 1.05795 1.06090 1.07340 1.08702 1.09881 1.10013 1.11682 1.13863 1.14777 1.15818 1.16183 1.17888 1.19202 1.20719 1.26607 1.26755 1.27986 1.32193 1.35901 1.43913 1.50404 1.79352 22.33257 22.51807 22.55780 22.56940 22.62010 22.63830 22.64648 22.65486 22.70467 22.72150 22.74765 22.81816 41.56677 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78395 -9.95348 -9.94552 -9.91345 -9.90895 -9.90347 -9.89241 -9.88786 -9.88661 -9.88487 -9.87640 -9.87639 -9.87593 -0.95886 -0.77320 -0.73239 -0.69284 -0.65988 -0.63363 -0.61689 -0.60811 -0.59819 -0.54356 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94504 0.90332 0.97277 1.14162 1.31401 0.15519 0.36959 0.48352 1.17439 0.81396 0.72516 0.52106 0.84769 0.86157 0.85228 0.06041 0.00605 0.00603 1.17445 0.81388 0.75645 0.41125 0.90328 0.91573 0.74583 -0.19455 -0.29223 0.20935 1.17429 0.81426 0.72597 0.70027 0.90439 0.91207 0.87855 0.20834 0.21735 0.16617 1.17429 0.81426 0.72597 0.70025 0.90397 0.91172 0.87933 0.20790 0.21671 0.16746 1.17426 0.81424 0.72373 0.71770 0.91655 0.86735 0.91893 0.24160 0.14045 0.23209 1.17433 0.81394 0.74432 0.57021 0.91620 0.91899 0.79670 0.21789 0.22006 0.26715 1.17429 0.81397 0.74246 0.60221 0.89876 0.94635 0.79889 0.09466 0.23873 0.26653 1.17442 0.81393 0.75544 0.40455 0.92152 0.89613 0.75209 -0.23666 -0.15082 0.20660 1.17447 0.81390 0.77519 0.31642 0.87576 0.84724 0.80418 -0.08818 -0.06686 0.20381 1.17428 0.81401 0.73939 0.58100 0.92957 0.89871 0.82115 0.17756 0.10062 0.29807 1.17420 0.81429 0.72316 0.73510 0.93079 0.87606 0.92258 0.25109 0.16828 0.22894 1.17435 0.81432 0.74804 0.68492 0.70212 0.97017 0.96259 0.06684 0.22446 0.18888 0.51115 0.28333 0.51335 0.26912 0.51066 0.26657 0.51336 0.26908 0.51114 0.28332 0.51066 0.26657 0.51148 0.27384 0.51149 0.27036 0.51148 0.27034 0.51823 0.25098 0.51422 0.21586 0.51571 0.24101 0.50858 0.26562 0.51178 0.26367 0.50813 0.26388 0.51192 0.26949 0.51191 0.26945 0.51331 0.24448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276752 0.131412 0.556562 -0.701651 -0.701849 -0.746891 -0.639792 -0.576854 0.462798 0.344054 -0.534367 -0.824479 -0.536690 0.205526 0.217531 0.222774 0.217565 0.205543 0.222764 0.214683 0.218156 0.218181 0.230790 0.269926 0.243280 0.225802 0.224542 0.227989 0.218596 0.218636 0.242215 0.00000 4.52882932e-01 4.04862390e-01 4.99006027e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1511 1.0291 0.0127 1.5441 -65.7343 -78.7442 -83.3938 0.8620 0.0772 0.0218 10.2232 -2.7868 -7.4364 0.8620 0.0772 0.0218 68.9654 7.2832 0.0959 6.8903 -12.6631 0.0746 6.9592 -4.4538 -0.0272 0.0454 -2365.5775 -1191.3100 -281.9907 -72.8579 -3.6973 -21.9695 0.9441 -4.4123 1.6391 -613.8032 -496.6493 -251.7226 -0.3359 -0.9954 1.9227 0 -542.5545563 4.21E-9 1.736E-5 7.6006847,-2.0719239,-5.5287608,0.6408873,0.0573944,0.0161858 C01 [X(C12H18O1)] 0.4528829 0.4048624 0.0049901 @ 0.000047364 -0.000027442 0.000011493 0.000020998 -0.000003550 -0.000012965 -0.000013971 0.000056426 0.000003689 -0.000003093 0.000001465 0.000002846 -0.000006204 0.000008851 0.000011497 -0.000000280 -0.000005445 -0.000000072 -0.000045817 -0.000031742 0.000001131 0.000037008 -0.000024329 0.000000279 0.000057820 -0.000029864 0.000001367 -0.000068467 0.000003681 -0.000007623 -0.000001425 0.000030456 0.000003919 -0.000030059 0.000053570 -0.000004080 -0.000028399 0.000007141 -0.000006647 0.000002656 0.000000009 0.000001368 0.000000853 0.000004315 -0.000002180 0.000000665 0.000000082 -0.000002048 0.000002446 0.000003450 -0.000001340 0.000002794 0.000000078 -0.000002837 0.000000501 0.000000202 0.000000132 0.000000971 0.000000945 0.000000477 0.000002269 -0.000002293 -0.000000373 -0.000003462 -0.000002781 0.000001053 -0.000001179 0.000003158 -0.000001432 -0.000001326 0.000000314 -0.000002271 -0.000004494 0.000002552 0.000001005 0.000010971 -0.000010268 0.000001180 0.000002581 -0.000011696 0.000000519 0.000008744 -0.000012967 -0.000002905 0.000002463 -0.000005798 0.000003666 0.000002729 -0.000004172 0.000000586 0.000004341 -0.000004348 0.000000565 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000104156 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22400.inp" -scrdir="/scratch/" chk=000104156-Freq.chk nprocshared=4 mem=7GB #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 000104156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.013356 0.002807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.054825e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.4952318228 166 384 166 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.968500 0.000000 3.691695 1.548019 0.000000 5.929031 1.558875 2.534077 0.000000 5.930493 1.558854 2.534030 2.542429 0.000000 5.033809 1.550081 2.575676 2.518743 2.518712 0.000000 4.206975 2.571467 1.426548 3.086577 3.086159 3.903676 0.000000 2.379479 2.591217 1.409372 3.643879 3.644537 2.903857 2.432232 0.000000 3.766340 3.884043 2.478898 4.401525 4.400879 5.053560 1.410415 2.834144 0.000000 1.407984 3.891842 2.455566 4.806818 4.807531 4.320662 2.802710 1.418129 2.443694 0.000000 2.493389 4.406665 2.859076 5.124722 5.125017 5.223405 2.444403 2.460796 1.421402 1.410646 0.000000 5.037186 5.119254 3.873194 5.412055 5.408311 6.430035 2.551083 4.354748 1.520611 3.835995 2.544337 0.000000 1.462744 6.297723 4.906723 7.188330 7.189814 6.478720 5.113687 3.720816 4.303123 2.453784 2.882598 5.256883 0.000000 6.878509 2.201235 3.501654 1.106499 2.776667 2.743442 4.105812 4.566086 5.460690 5.814663 6.198441 6.425046 8.189597 0.000000 6.283172 2.218686 2.789249 1.104554 2.810483 3.500477 2.790362 4.070018 4.060399 5.026373 5.035173 4.805452 7.414812 1.788160 0.000000 5.671764 2.207758 2.795998 1.105447 3.514679 2.777559 3.424042 3.596620 4.546804 4.674103 5.080250 5.610735 6.904288 1.793217 1.785628 0.000000 6.284667 2.218674 2.789252 2.810439 1.104556 3.500455 2.789937 4.070683 4.059740 5.027145 5.035554 4.801152 7.416374 3.146136 2.626877 3.832637 0.000000 6.879776 2.201268 3.501656 2.776765 1.106509 2.743420 4.105546 4.566626 5.460208 5.815268 6.198711 6.421929 8.190909 2.551024 3.146312 3.792683 1.788150 0.000000 5.674400 2.207787 2.795912 3.514714 1.105450 2.777649 3.423309 3.597784 4.545630 4.675345 5.080695 5.604388 6.906933 3.792654 3.832653 4.378126 1.785575 1.793219 0.000000 6.129845 2.185192 3.524910 2.738144 2.737795 1.105566 4.737902 4.002316 5.987807 5.420311 6.275085 7.288892 7.579063 2.496805 3.755026 3.110226 3.754740 2.496425 3.109855 0.000000 4.733992 2.211951 2.858946 2.777551 3.503330 1.105628 4.214194 2.854929 5.220808 4.190981 5.211793 6.644211 6.173833 3.098379 3.809120 2.577901 4.383998 3.764820 3.807407 1.785075 0.000000 4.734608 2.211921 2.858562 3.503353 2.777818 1.105635 4.213688 2.854926 5.220023 4.190942 5.211463 6.641714 6.174385 3.765005 4.384005 3.807160 3.809332 3.098810 2.578315 1.785126 1.792723 0.000000 5.303277 2.762283 2.187840 2.927792 2.927127 4.277004 1.096404 3.428798 2.160411 3.899033 3.430704 2.737149 6.185702 3.822598 2.297522 3.481262 2.296678 3.822152 3.480194 4.915337 4.715037 4.714597 0.000000 2.529332 2.841029 2.193541 3.949953 3.951208 2.531240 3.442617 1.092737 3.925821 2.152780 3.428744 5.446295 3.989500 4.709357 4.613751 3.816490 4.614910 4.710415 3.818793 3.613201 2.300739 2.301570 4.360878 0.000000 2.785407 5.501666 3.954211 6.178649 6.179202 6.288994 3.433691 3.459613 2.178586 2.190263 1.095168 2.736153 2.579153 7.263081 6.031284 6.084644 6.031943 7.263577 6.085536 7.352295 6.229358 6.229189 4.327956 4.334808 0.000000 5.241792 5.828599 4.539888 5.956209 6.307632 7.083332 3.306253 4.870164 2.182632 4.181710 2.843541 1.106399 5.263376 6.999769 5.340767 5.975727 5.742595 7.302175 6.567290 7.967816 7.148849 7.357956 3.541229 5.936199 2.750556 0.000000 5.920215 5.066758 4.080649 5.160265 5.184629 6.511433 2.655650 4.867578 2.180323 4.622973 3.466308 1.103492 6.278414 6.083692 4.379493 5.482879 4.409166 6.104497 5.522179 7.247700 6.818597 6.831366 2.377067 5.948841 3.808060 1.785160 0.000000 5.285571 5.777254 4.507068 6.263888 5.874478 7.041662 3.265469 4.865387 2.182057 4.208542 2.887235 1.106848 5.334003 7.249530 5.693504 6.545276 5.247173 6.914733 5.890618 7.916958 7.335651 7.104468 3.476054 5.931920 2.833105 1.780291 1.784351 0.000000 2.133351 6.581069 5.142331 7.571207 7.262666 6.892958 5.169288 4.093199 4.227019 2.777787 2.868903 5.006533 1.108007 8.580050 7.706263 7.429868 7.393156 8.308132 6.879027 7.990026 6.751221 6.507163 6.194908 4.492450 2.372249 5.101334 6.058905 4.857605 0.000000 2.133311 6.580892 5.142422 7.260870 7.572246 6.892953 5.169395 4.093409 4.227733 2.778332 2.869641 5.009443 1.108012 8.306421 7.391145 6.876212 7.707286 8.580855 7.432047 7.989951 6.506790 6.751777 6.194800 4.492388 2.373017 4.791620 6.043835 5.192276 1.808418 0.000000 2.048316 7.014513 5.725520 7.941676 7.943301 6.984346 6.092677 4.427441 5.370502 3.332397 3.955944 6.356785 1.100174 8.895144 8.270454 7.601630 8.272140 8.896597 7.604554 8.060046 6.598573 6.599273 7.179620 4.453119 3.672964 6.346279 7.374208 6.416370 1.804974 1.804950 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,7,11,8,9,3,10,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s1s8;s9s10;s9;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1071546 0.5187211 0.3856038 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= 6555 NPrTT= 32712 LenC2= 6160 LenP2D= 20778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.41D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.258118345449 -542.355559148043 -0.097440802594 -542.537416596161 -0.181857448118 -542.540664694962 -0.003248098801 -542.553966102436 -0.013301407474 -542.554400675294 -0.000434572857 -542.554408168475 -0.000007493182 -542.554414484438 -0.000006315963 -542.554555409357 -0.000140924918 -542.554555501196 -0.000000091839 -542.554555591845 -0.000000090650 -542.554555678471 -0.000000086626 -542.554555687008 -0.000000008537 -542.554555687213 -0.000000000206 -542.554555687232 -0.000000000019 -542.554555687238 -0.000000000006 -542.554555687 16 5.396566724327e+02 -2.850106817982e+03 9.734003580395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.50D+02 8.16D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 7.62D+01 1.39D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 2.39D-01 4.95D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 5.95D-05 9.34D-04. 46 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 6.12D-09 8.58D-06. 6 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 3.65D-13 6.73D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 4.01D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.346 -1.738 143.469 0.019 0.059 88.975 280.171 -9.412 267.377 0.056 0.038 138.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.900S 2017-07-28T23:22:38.000+02:00 -18.78395 -9.95348 -9.94552 -9.91345 -9.90895 -9.90347 -9.89241 -9.88786 -9.88661 -9.88487 -9.87640 -9.87639 -9.87593 -0.95886 -0.77320 -0.73238 -0.69284 -0.65988 -0.63363 -0.61689 -0.60811 -0.59819 -0.54356 -0.51662 -0.47940 -0.45435 -0.42924 -0.42310 -0.40628 -0.40051 -0.38251 -0.37708 -0.36739 -0.36330 -0.35844 -0.34121 -0.33949 -0.32279 -0.31976 -0.31685 -0.31636 -0.31125 -0.28500 -0.28027 -0.27160 -0.26716 -0.25543 -0.20569 -0.18222 -0.02517 -0.01523 0.05081 0.07939 0.09319 0.10077 0.10288 0.11130 0.12036 0.12581 0.12644 0.13706 0.15003 0.15384 0.16010 0.16735 0.17024 0.17156 0.17262 0.18036 0.18138 0.18943 0.19175 0.20308 0.21683 0.21902 0.22600 0.23633 0.24474 0.24836 0.25862 0.26828 0.27142 0.28597 0.29331 0.29393 0.30552 0.30797 0.30939 0.32053 0.33097 0.33867 0.35102 0.35832 0.38461 0.39349 0.39515 0.40454 0.40769 0.40870 0.42481 0.43219 0.43396 0.45793 0.45974 0.46337 0.47383 0.49774 0.51753 0.52758 0.54184 0.59148 0.59241 0.60392 0.64768 0.65646 0.67794 0.69512 0.71731 0.77678 0.79747 0.80368 0.84267 0.87355 0.88698 0.90819 0.94838 0.95752 0.95894 0.98379 1.01655 1.04595 1.05795 1.06090 1.07340 1.08702 1.09881 1.10013 1.11682 1.13863 1.14777 1.15818 1.16183 1.17888 1.19202 1.20719 1.26607 1.26755 1.27986 1.32193 1.35901 1.43913 1.50404 1.79352 22.33257 22.51807 22.55780 22.56940 22.62010 22.63830 22.64648 22.65486 22.70467 22.72150 22.74765 22.81816 41.56677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276751 0.131431 0.556562 -0.701655 -0.701852 -0.746894 -0.639791 -0.576858 0.462795 0.344055 -0.534372 -0.824476 -0.536691 0.205526 0.217530 0.222774 0.217565 0.205542 0.222765 0.214683 0.218157 0.218180 0.230790 0.269926 0.243281 0.225801 0.224541 0.227988 0.218596 0.218636 0.242215 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 C C C C C C C C C C C C -0.276751 0.131431 0.556562 -0.055825 -0.055981 -0.095875 -0.409001 -0.306931 0.462795 0.344055 -0.291091 -0.146146 0.142756 0.00000 4.52175131e-01 4.05675489e-01 4.16340465e-03 1.71345752e+02 -1.73767346e+00 1.43468976e+02 1.92877876e-02 5.94803238e-02 8.89754452e+01 -3.8464 -0.0010 -0.0009 -0.0008 7.2415 11.2685 34.3770 39.4656 82.6860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0341 39.0419 82.6595 127.0705 157.7008 183.4338 207.1084 209.9315 230.0419 256.4804 265.4855 275.3355 301.0004 307.5910 315.9826 375.6405 384.8262 401.8807 499.0635 519.1953 532.4983 553.9017 570.4922 623.4480 715.0944 778.4559 846.8490 880.1709 884.8364 894.6995 919.2182 926.9191 938.4044 941.9475 981.9892 996.0167 1017.7120 1024.5989 1038.5052 1046.6001 1112.8723 1126.2770 1158.8755 1167.1444 1205.9410 1216.1043 1230.8612 1287.5213 1303.5145 1373.0461 1373.8854 1388.8398 1395.8750 1402.0929 1422.6422 1443.8309 1455.2575 1458.7023 1464.5659 1466.2835 1468.4307 1470.3753 1476.4936 1478.5396 1484.0350 1486.3351 1497.8302 1600.3620 1617.2882 2954.6790 2971.1445 2971.6796 2973.5333 2977.5603 3040.2358 3050.7545 3065.5705 3066.3162 3070.8968 3075.1606 3078.3809 3081.4290 3082.6415 3119.8620 3126.6621 3144.5090 3174.0236 1.6291 1.4331 3.0837 3.0635 3.4418 1.9229 2.7986 1.0453 2.1163 1.0710 1.8285 2.8090 1.1132 2.6044 2.5123 2.7627 2.4585 3.0745 4.5501 3.4552 3.5758 3.4490 3.7750 4.0937 2.0118 3.9638 1.4432 3.4700 1.4870 1.5075 1.6860 2.2067 2.5318 1.2014 4.3971 1.9072 1.4590 1.3851 2.7811 1.5484 1.2608 1.4901 1.3989 1.7081 2.9971 2.7498 2.5022 1.2701 5.1470 1.2191 1.1862 4.8299 1.2712 1.2677 1.8742 1.4118 2.2354 1.0508 1.0503 1.0482 1.0574 1.0473 1.1354 1.0651 1.0510 1.2684 1.0905 5.8037 6.4605 1.0331 1.0347 1.0348 1.0372 1.0358 1.1036 1.0976 1.1002 1.0999 1.1006 1.0986 1.0994 1.0990 1.0985 1.0990 1.0899 1.0907 1.0908 0.0011 0.0013 0.0124 0.0291 0.0504 0.0381 0.0707 0.0271 0.0660 0.0415 0.0759 0.1255 0.0594 0.1452 0.1478 0.2297 0.2145 0.2926 0.6677 0.5488 0.5974 0.6235 0.7239 0.9375 0.6061 1.4152 0.6098 1.5838 0.6860 0.7110 0.8393 1.1171 1.3136 0.6281 2.4982 1.1148 0.8903 0.8567 1.7672 0.9993 0.9200 1.1136 1.1069 1.3710 2.5681 2.3960 2.2335 1.2405 5.1527 1.3541 1.3192 5.4890 1.4593 1.4683 2.2349 1.7340 2.7893 1.3174 1.3273 1.3278 1.3434 1.3341 1.4584 1.3719 1.3638 1.6510 1.4415 8.7578 9.9561 5.3138 5.3816 5.3841 5.4035 5.4105 6.0102 6.0186 6.0920 6.0933 6.1152 6.1213 6.1384 6.1483 6.1503 6.3024 6.2779 6.3544 6.4744 0.0494 0.4387 7.4953 0.2390 1.6382 0.0122 0.7633 0.0174 2.0885 0.0506 0.5209 0.0098 0.0007 1.4986 0.6772 2.3176 0.0454 0.4861 2.6131 0.1158 0.0525 0.8069 8.2724 0.0104 18.4914 1.5788 26.7555 9.2860 7.8592 14.4054 5.1170 2.0250 15.6667 0.2236 2.1385 5.1635 5.5526 0.3222 89.4923 11.2248 0.2521 11.7124 8.1675 63.7026 6.6610 4.1536 24.2808 0.6310 97.3869 18.1213 18.7710 35.1197 14.0288 4.3107 23.6741 12.4426 18.9212 0.0036 11.2904 0.0165 1.1652 13.6207 16.8042 20.4330 11.9330 17.4548 27.1068 128.5677 75.4702 69.5206 34.5015 29.4949 46.0533 29.5402 50.7358 23.0801 6.0947 3.0460 13.1452 123.1772 36.3224 50.7999 20.4711 29.7297 19.3615 11.0390 2.4220 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.09 -0.06 -0.04 0.09 -0.06 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.08 0.04 -0.08 -0.08 0.05 -0.09 -0.13 0.07 -0.16 -0.02 -0.05 0.09 -0.14 -0.04 0.08 -0.08 -0.07 0.16 -0.02 0.00 0.00 0.12 0.00 -0.06 0.14 0.00 0.06 0.14 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.39 -0.07 0.37 0.02 0.00 -0.36 -0.42 0.08 0.32 0.03 -0.02 -0.08 -0.03 0.01 -0.08 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.07 0.06 0.05 -0.07 0.06 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 -0.05 0.07 0.09 -0.06 0.07 0.12 -0.08 0.13 0.02 0.06 -0.07 0.12 0.05 -0.06 0.09 0.08 -0.13 0.02 0.00 0.00 -0.08 -0.01 0.05 -0.11 0.01 -0.05 -0.11 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 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