Gaussian 09 GINC-KIMIK2023 CBGUSER 000227627 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11935.inp" -scrdir="/scratch/" chk=000227627.chk nprocshared=4 mem=7GB #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 000227627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 9 9 9 10 10 11 11 12 12 13 7 8 7 4 5 7 14 6 15 16 9 17 18 8 10 11 19 20 21 12 22 13 23 13 24 25 1.41 1.3913 1.2012 1.5372 1.5428 1.5164 1.1222 1.4974 1.113 1.1094 1.5237 1.1097 1.1087 1.4066 1.3989 1.3994 1.0994 1.0964 1.0966 1.399 1.0892 1.3962 1.0885 1.4003 1.0885 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 4 4 8 1 1 2 1 1 6 5 5 5 19 19 20 6 6 12 8 8 13 10 10 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 5 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 8 10 10 2 3 3 6 11 11 19 20 21 20 21 21 12 22 22 13 23 23 13 24 24 12 25 25 120.1982 111.9785 110.9023 108.8738 108.8674 108.6744 107.4145 111.4867 109.8538 109.7298 109.0797 111.1431 105.363 112.2292 109.7862 108.9923 110.299 109.7923 105.5148 119.0226 123.0761 117.8961 113.7099 118.3091 127.9568 122.0607 115.1207 122.7965 112.0642 112.0375 111.1517 106.8601 107.0746 107.3604 120.2897 119.8838 119.8264 117.9777 119.9918 122.0294 120.5738 119.6849 119.7413 120.4655 119.5904 119.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 5 5 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 10 10 4 4 8 8 1 1 6 6 6 6 22 22 8 8 23 23 10 10 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 3 6 11 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 8 10 8 10 8 10 19 20 21 19 20 21 19 20 21 1 11 1 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -174.501 7.1446 14.0815 -167.5819 -74.056 164.9041 49.5163 47.7755 -73.2644 171.3478 165.7534 44.7135 -70.6742 -170.6501 66.304 -48.8121 66.3591 -56.6868 -171.8029 -50.3432 -173.3892 71.4947 -37.9472 143.9638 85.6868 -92.4022 -156.8089 25.1021 -30.3482 150.5065 91.1424 -88.003 -153.1148 27.7399 -56.8613 63.2508 -176.6321 65.8954 -173.9924 -53.8754 -178.2418 -58.1296 61.9875 -1.1539 -179.3622 178.0358 -0.1725 179.1139 -0.7427 -0.0405 -179.8971 -178.0065 1.6245 0.3165 179.9475 0.1006 -179.8787 179.9573 -0.022 -0.2491 179.7787 -179.8721 0.1558 0.0486 -179.9794 -179.9721 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4995 LenP2D= 17537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00318 0.00624 0.01000 0.01477 0.01738 0.02020 0.02092 0.02098 0.02103 0.02108 0.02113 0.02121 0.02960 0.03591 0.03922 0.04498 0.04712 0.05164 0.05505 0.05586 0.05768 0.06339 0.08512 0.09151 0.09509 0.12388 0.15229 0.15706 0.15986 0.15995 0.16001 0.16002 0.16030 0.16038 0.17044 0.21812 0.21998 0.22808 0.23520 0.24110 0.24625 0.26364 0.28223 0.29006 0.29880 0.31002 0.31443 0.31888 0.32238 0.32650 0.32658 0.32821 0.33981 0.34073 0.34267 0.34830 0.34926 0.35007 0.35084 0.39615 0.41119 0.41911 0.43274 0.44988 0.45875 0.45986 0.47322 0.94310 RFO step: Lambda=-2.65691721D-08. 1 2 0.00038019 0.00000018 0.00000023 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.69926 2.69856 2.34569 2.93268 2.95272 2.88804 2.08819 2.86734 2.09674 2.08878 2.91504 2.09162 2.09449 2.67443 2.67051 2.65987 2.08670 2.08941 2.08797 2.67179 2.07253 2.66831 2.06738 2.67451 2.06929 2.06940 2.11076 1.95676 1.92805 1.91988 1.92415 1.88374 1.84759 1.93161 1.90751 1.91176 1.91423 1.93321 1.86420 1.98618 1.91590 1.86459 1.92135 1.91272 1.85797 2.06112 2.16632 2.05568 2.05183 2.02892 2.20170 2.11707 2.02881 2.13655 1.95034 1.94078 1.92887 1.87397 1.88327 1.88392 2.11104 2.07776 2.09438 2.07351 2.08208 2.12759 2.09311 2.09409 2.09599 2.09645 2.08831 2.09842 -3.05869 0.12166 0.28143 -2.90108 -1.22277 2.95050 0.91368 0.93085 -1.17908 3.06729 2.96424 0.85432 -1.18250 -3.06020 1.06093 -0.94687 1.06719 -1.09487 -3.10267 -0.94310 -3.10516 1.17023 -0.72084 2.46331 1.45155 -1.64748 -2.79866 0.38549 -0.58328 2.57095 1.52265 -1.60631 -2.70714 0.44708 -1.08200 1.01176 3.10373 1.07710 -3.11232 -1.02036 3.11494 -1.07448 1.01748 -0.02336 -3.12148 3.10642 0.00830 3.12063 -0.01899 -0.00836 3.13520 -3.10400 0.03490 -0.00382 3.13508 0.00414 -3.13931 -3.13944 0.00029 -0.00074 -3.14158 -3.13956 0.00278 0.00056 3.14139 -3.13917 0.00167 0.00002 -0.00006 0.00005 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00004 0.00002 0.00004 0.00004 -0.00006 0.00010 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00004 0.00003 0.00003 -0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00006 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00016 -0.00033 0.00032 0.00033 0.00015 0.00018 0.00012 0.00015 0.00018 0.00013 0.00007 0.00010 0.00005 -0.00063 -0.00062 -0.00063 -0.00058 -0.00056 -0.00057 -0.00055 -0.00054 -0.00055 0.00010 -0.00008 0.00010 -0.00009 0.00012 -0.00006 -0.00020 -0.00025 -0.00024 -0.00028 -0.00016 -0.00020 -0.00066 -0.00068 -0.00066 -0.00065 -0.00067 -0.00066 -0.00063 -0.00065 -0.00064 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00019 0.00000 -0.00006 0.00000 0.00012 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00000 0.00009 -0.00008 -0.00008 0.00007 0.00000 0.00007 -0.00002 -0.00012 0.00005 0.00000 0.00002 0.00012 -0.00003 -0.00002 0.00002 -0.00007 -0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00005 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00046 -0.00044 0.00024 0.00015 -0.00018 -0.00027 -0.00021 -0.00022 -0.00031 -0.00026 -0.00021 -0.00031 -0.00025 0.00035 0.00025 0.00033 0.00029 0.00020 0.00027 0.00030 0.00020 0.00028 0.00043 0.00045 0.00043 0.00046 0.00047 0.00049 0.00005 0.00010 0.00010 0.00015 0.00015 0.00020 -0.00028 -0.00028 -0.00027 -0.00021 -0.00021 -0.00020 -0.00029 -0.00029 -0.00028 -0.00006 0.00003 -0.00010 -0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00011 0.00008 0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00005 -0.00017 0.00003 -0.00002 -0.00006 0.00022 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00005 0.00001 0.00002 -0.00003 -0.00005 0.00010 -0.00005 0.00003 -0.00003 -0.00014 0.00005 0.00001 0.00008 0.00014 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00004 0.00001 0.00003 -0.00009 0.00001 0.00009 -0.00001 0.00005 -0.00004 -0.00004 0.00004 -0.00006 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00062 -0.00076 0.00056 0.00048 -0.00003 -0.00009 -0.00009 -0.00007 -0.00013 -0.00013 -0.00014 -0.00020 -0.00020 -0.00028 -0.00036 -0.00030 -0.00028 -0.00036 -0.00030 -0.00025 -0.00033 -0.00027 0.00053 0.00037 0.00053 0.00037 0.00059 0.00043 -0.00016 -0.00015 -0.00014 -0.00013 -0.00001 0.00000 -0.00094 -0.00096 -0.00093 -0.00086 -0.00088 -0.00086 -0.00092 -0.00094 -0.00091 -0.00009 -0.00001 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00010 0.00008 0.00003 0.00001 0.00004 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 2.69931 2.69839 2.34573 2.93266 2.95266 2.88826 2.08818 2.86734 2.09671 2.08881 2.91507 2.09163 2.09450 2.67449 2.67048 2.65986 2.08670 2.08944 2.08798 2.67181 2.07255 2.66830 2.06740 2.67453 2.06929 2.06941 2.11080 1.95678 1.92807 1.91985 1.92410 1.88384 1.84753 1.93164 1.90748 1.91162 1.91427 1.93322 1.86428 1.98633 1.91588 1.86453 1.92134 1.91267 1.85795 2.06107 2.16633 2.05572 2.05174 2.02892 2.20179 2.11706 2.02886 2.13651 1.95030 1.94081 1.92880 1.87395 1.88333 1.88395 2.11104 2.07775 2.09440 2.07353 2.08207 2.12758 2.09309 2.09409 2.09600 2.09646 2.08829 2.09844 -3.05931 0.12090 0.28199 -2.90059 -1.22280 2.95041 0.91359 0.93077 -1.17921 3.06716 2.96410 0.85412 -1.18270 -3.06048 1.06056 -0.94717 1.06690 -1.09524 -3.10297 -0.94335 -3.10549 1.16996 -0.72031 2.46368 1.45208 -1.64711 -2.79807 0.38592 -0.58343 2.57080 1.52251 -1.60644 -2.70715 0.44708 -1.08294 1.01081 3.10279 1.07624 -3.11320 -1.02121 3.11402 -1.07542 1.01657 -0.02344 -3.12149 3.10632 0.00828 3.12061 -0.01900 -0.00838 3.13519 -3.10389 0.03498 -0.00379 3.13509 0.00418 -3.13927 -3.13941 0.00033 -0.00075 -3.14158 -3.13955 0.00280 0.00054 3.14137 -3.13920 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.002161 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.211396e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 9 9 9 10 10 11 11 12 12 13 7 8 7 4 5 7 14 6 15 16 9 17 18 8 10 11 19 20 21 12 22 13 23 13 24 25 1.4284 1.428 1.2413 1.5519 1.5625 1.5283 1.105 1.5173 1.1095 1.1053 1.5426 1.1068 1.1084 1.4152 1.4132 1.4075 1.1042 1.1057 1.1049 1.4139 1.0967 1.412 1.094 1.4153 1.095 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 4 4 8 1 1 2 1 1 6 5 5 5 19 19 20 6 6 12 8 8 13 10 10 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 5 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 8 10 10 2 3 3 6 11 11 19 20 21 20 21 21 12 22 22 13 23 23 13 24 24 12 25 25 120.9374 112.1142 110.4689 110.0013 110.2459 107.9303 105.8589 110.6729 109.292 109.5357 109.6772 110.7647 106.811 113.7999 109.773 106.8333 110.0854 109.5907 106.4537 118.0932 124.121 117.782 117.5611 116.2484 126.1481 121.299 116.2421 122.4153 111.7464 111.1982 110.516 107.3705 107.9037 107.9406 120.9538 119.0471 119.999 118.8032 119.2946 121.902 119.9262 119.9822 120.0914 120.1176 119.6516 120.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 5 5 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 10 10 4 4 8 8 1 1 6 6 6 6 22 22 8 8 23 23 10 10 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 3 6 11 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 8 10 8 10 8 10 19 20 21 19 20 21 19 20 21 1 11 1 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -175.2502 6.9709 16.1249 -166.2194 -70.0594 169.0511 52.3497 53.3335 -67.556 175.7426 169.8385 48.9489 -67.7524 -175.3366 60.7866 -54.2517 61.1452 -62.7315 -177.7699 -54.0358 -177.9125 67.0491 -41.3013 141.1373 83.1677 -94.3937 -160.3516 22.087 -33.4192 147.3046 87.2415 -92.0347 -155.108 25.6158 -61.9941 57.9698 177.8304 61.7134 -178.3227 -58.4621 178.4731 -61.563 58.2976 -1.3382 -178.8474 177.9845 0.4753 178.7992 -1.088 -0.4791 179.6337 -177.846 1.9997 -0.2188 179.6268 0.2372 -179.8695 -179.8767 0.0166 -0.0424 -179.9992 -179.8838 0.1593 0.032 179.9887 -179.8612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.189301 0.000000 2.513069 2.445975 0.000000 2.874650 3.608176 1.537187 0.000000 3.256293 3.275545 1.542803 2.553107 0.000000 2.447837 4.041118 2.508225 1.497357 3.159878 0.000000 1.410027 1.201162 1.516381 2.515077 2.488519 2.862597 0.000000 1.391292 3.465687 2.836447 2.502863 3.433984 1.406619 2.428450 0.000000 4.030191 3.296798 2.545710 3.905096 1.523721 4.579529 3.038961 4.592937 0.000000 3.697382 5.434717 3.783241 2.546625 4.192070 1.398896 4.256260 2.403487 5.685187 0.000000 2.355264 4.541148 4.204982 3.812729 4.588891 2.463636 3.656187 1.399443 5.681585 2.819777 0.000000 4.152068 6.177678 4.884587 3.821125 5.172772 2.426582 5.054797 2.762852 6.594389 1.399005 2.427486 0.000000 3.634327 5.808396 5.053138 4.312979 5.337758 2.816815 4.816089 2.396066 6.593091 2.431220 1.396214 1.400269 0.000000 3.389152 2.630655 1.122221 2.176785 2.179072 3.454399 2.139481 3.864469 2.710913 4.673497 5.252802 5.866312 6.104905 0.000000 3.263695 3.787655 2.182588 1.112959 3.499646 2.137815 2.877730 3.023348 4.692589 3.046809 4.290167 4.287318 4.786678 2.415307 0.000000 3.903931 4.527745 2.178322 1.109390 2.719022 2.161290 3.469567 3.392612 4.107337 2.716325 4.591540 4.093257 4.854165 2.580407 1.767387 0.000000 2.981936 3.593660 2.184218 2.853903 1.109713 2.896513 2.702943 2.945285 2.174026 3.794358 3.865139 4.536719 4.566844 3.100706 3.902434 3.109162 0.000000 4.168442 4.279048 2.173223 2.703318 1.108731 3.446780 3.444874 4.078097 2.166820 4.209520 5.207614 5.299345 5.723182 2.577364 3.663833 2.397278 1.766060 0.000000 3.657522 2.640266 2.799835 4.272948 2.188381 4.799377 2.704785 4.501194 1.099418 6.019825 5.510935 6.809677 6.592455 3.006852 4.961829 4.720580 2.577881 3.097966 0.000000 4.717433 3.608797 2.847820 4.208178 2.185740 5.164483 3.514340 5.331211 1.096393 6.286882 6.529643 7.329126 7.433923 2.559076 4.831375 4.301760 3.098831 2.517962 1.763522 0.000000 4.804160 4.267856 3.502394 4.718814 2.174848 5.242270 3.995003 5.245341 1.096553 6.202843 6.185789 7.015110 7.007948 3.747975 5.606622 4.785961 2.486819 2.529483 1.766098 1.766909 0.000000 4.597224 6.113043 4.168419 2.776206 4.537381 2.159081 4.930785 3.397622 6.060748 1.089212 3.908919 2.158566 3.415135 4.900393 3.177962 2.532901 4.303575 4.294917 6.550219 6.538015 6.553500 0.000000 2.554147 4.600235 4.797885 4.663009 5.143694 3.440364 3.946196 2.160176 6.020906 3.908024 1.088549 3.425949 2.178639 5.812642 5.099273 5.520562 4.388778 5.900072 5.663932 6.911363 6.494927 4.997222 0.000000 5.240273 7.256954 5.856157 4.699911 6.071530 3.409765 6.123039 3.851326 7.517974 2.156445 3.410123 1.088476 2.158184 6.804146 5.120868 4.798996 5.429504 6.067125 7.801690 8.240010 7.872479 2.479797 4.324891 0.000000 4.506937 6.694171 6.104822 5.402882 6.320031 3.906708 5.771814 3.388416 7.516034 3.416412 2.154128 2.161557 1.089934 7.166943 5.853708 5.925634 5.474492 6.715753 7.463401 8.404914 7.861243 4.310732 2.511862 2.484291 0.000000 1.5500256 0.5768153 0.5017625 -9.92421 -9.92175 -9.91301 -9.91159 -9.91145 -9.91013 -9.90812 -9.88390 -1.03671 -0.96627 -0.79746 -0.76741 -0.71008 -0.69179 -0.66773 -0.60605 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22.43180 22.52714 22.54631 22.57371 22.60284 22.64768 22.65589 22.67400 22.68705 22.78847 41.52966 41.56599 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81329 -18.76319 -10.03214 -9.96949 -9.93479 -9.92421 -9.92175 -9.91301 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-0.23122 -0.25867 -0.37294 -0.02233 -0.44405 0.19663 -0.14268 0.01906 -1.07860 0.02975 0.03817 0.22614 0.14264 -0.66866 0.94797 -0.57921 -0.52220 -0.96842 -2.27577 -0.17061 -1.44609 -0.51587 2.19061 -1.26610 0.86726 1.04645 0.18242 -2.56575 -0.20283 -0.24957 -0.10285 -0.01819 -0.10484 -0.02193 -0.03935 -0.05499 -0.02123 0.00354 0.02376 0.05079 -0.02394 -0.04504 0.02016 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 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 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 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 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 1.13234 0.85926 0.95158 0.88726 1.00414 1.20134 1.24398 0.13222 0.36686 0.44434 1.13246 0.85917 0.97767 0.82675 1.17789 1.22067 1.00948 0.28791 0.30941 0.34387 1.17427 0.81411 0.72408 0.59221 0.90941 0.83972 0.89662 0.09240 0.04111 0.09100 1.17421 0.81416 0.71791 0.68482 0.86215 0.91804 0.91446 0.06626 0.22852 0.19918 1.17428 0.81424 0.72483 0.61932 0.89715 0.90756 0.85873 0.09921 0.18800 0.09496 1.17428 0.81400 0.75179 0.33574 0.91597 0.89166 0.82047 -0.07979 -0.15242 0.13663 1.17458 0.81383 0.80350 0.26967 0.79820 0.93008 0.73614 0.09289 0.13859 0.14996 1.17436 0.81383 0.76994 0.33904 0.81184 0.89239 0.86390 -0.01255 0.04721 0.14648 1.17420 0.81435 0.72374 0.68865 0.87296 0.93435 0.92098 0.13343 0.23069 0.21413 1.17435 0.81404 0.75190 0.55141 0.90953 0.92028 0.80260 0.05557 0.21787 0.22238 1.17432 0.81406 0.75126 0.53788 0.90480 0.92944 0.80754 0.04592 0.18195 0.22226 1.17437 0.81415 0.75348 0.51415 0.92484 0.90294 0.79949 0.13686 0.03878 0.18794 1.17439 0.81414 0.75553 0.52387 0.92180 0.90212 0.79683 0.10067 0.01383 0.21033 0.50522 0.25424 0.50803 0.24734 0.50996 0.25861 0.51194 0.26030 0.51280 0.27405 0.51138 0.23673 0.51376 0.27241 0.51388 0.26524 0.51911 0.23894 0.51301 0.22006 0.51898 0.24860 0.51806 0.24625 -1.8063 3.9761 0.2491 4.3742 -76.0197 -78.1183 -75.5060 8.1361 -0.3155 -4.6848 0.5283 -1.5703 1.0420 8.1361 -0.3155 -4.6848 -49.4436 2.9172 -11.6830 -23.3598 16.9786 12.9789 3.2081 -4.3742 0.4648 1.6273 -2109.7938 -662.6043 -354.8742 16.1447 -50.3116 -0.8147 -18.3992 -17.6755 6.6362 -479.2143 -428.4614 -169.2385 -28.9211 -3.1709 1.2095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285134 0.000000 2.511344 2.472747 0.000000 2.874224 3.639494 1.551908 0.000000 3.261488 3.350458 1.562510 2.583711 0.000000 2.478301 4.140714 2.524547 1.517334 3.141488 0.000000 1.428388 1.241287 1.528284 2.530390 2.535703 2.917667 0.000000 1.428014 3.589998 2.846543 2.515488 3.408918 1.415246 2.485317 0.000000 4.003373 3.360101 2.601206 3.971492 1.542572 4.568810 3.075675 4.543992 0.000000 3.745670 5.550244 3.808370 2.589396 4.159708 1.413174 4.324870 2.421655 5.654058 0.000000 2.407882 4.688699 4.218627 3.834468 4.550302 2.473814 3.722092 1.407543 5.594441 2.829156 0.000000 4.226755 6.330310 4.923139 3.878485 5.139718 2.459957 5.146208 2.800343 6.536158 1.413852 2.449964 0.000000 3.705844 5.969673 5.085895 4.362224 5.301163 2.846823 4.902869 2.426950 6.508909 2.449199 1.412010 1.415291 0.000000 3.376000 2.593499 1.105023 2.191488 2.173849 3.474830 2.116533 3.875495 2.780485 4.706355 5.267281 5.910759 6.141108 0.000000 3.205048 3.746697 2.185702 1.109547 3.528796 2.160363 2.831725 3.010810 4.767404 3.122332 4.292839 4.368348 4.838140 2.453631 0.000000 3.910870 4.546430 2.185731 1.105337 2.763544 2.171011 3.484499 3.406172 4.197824 2.748936 4.614894 4.143501 4.901853 2.575259 1.778277 0.000000 3.024130 3.756627 2.199238 2.836637 1.106837 2.817573 2.802239 2.896488 2.185705 3.676187 3.800401 4.424468 4.475300 3.092616 3.879423 3.094958 0.000000 4.190482 4.304418 2.161692 2.738593 1.108354 3.462907 3.469973 4.092686 2.180483 4.222633 5.220855 5.321626 5.746265 2.511103 3.700419 2.455763 1.774395 0.000000 3.609723 2.801138 2.895976 4.348872 2.204776 4.767973 2.779798 4.413538 1.104232 5.954970 5.359386 6.697494 6.439330 3.162739 5.054399 4.813293 2.561122 3.111476 0.000000 4.626008 3.501306 2.857127 4.272009 2.198974 5.164061 3.446977 5.268490 1.105669 6.294578 6.438506 7.310468 7.371272 2.585712 4.904293 4.414346 3.111186 2.546068 1.780684 0.000000 4.837066 4.402038 3.553428 4.767782 2.189756 5.223953 4.083134 5.221507 1.104909 6.141696 6.123753 6.931673 6.922399 3.788515 5.664305 4.843037 2.522271 2.514386 1.786140 1.787720 0.000000 4.639808 6.207364 4.186919 2.812646 4.503372 2.169081 4.989029 3.416981 6.043248 1.096736 3.925890 2.179996 3.443308 4.928018 3.270441 2.556279 4.177211 4.297783 6.509043 6.573043 6.487927 0.000000 2.595199 4.746761 4.806662 4.679765 5.106852 3.451880 4.001152 2.164475 5.918167 3.922747 1.094011 3.453559 2.196210 5.819627 5.085309 5.542580 4.351263 5.913165 5.486258 6.788002 6.435965 5.019448 0.000000 5.321659 7.413631 5.898697 4.764509 6.037000 3.448519 6.219471 3.895359 7.456075 2.178397 3.442063 1.095020 2.180865 6.853400 5.220352 4.856796 5.310146 6.089339 7.682868 8.229365 7.772490 2.509420 4.363232 0.000000 4.579201 6.860452 6.138689 5.457085 6.280159 3.941902 5.858913 3.420765 7.413493 3.443102 2.173228 2.182409 1.095079 7.203736 5.910103 5.981334 5.385523 6.740472 7.279827 8.324949 7.757954 4.350260 2.532026 2.515671 0.000000 1.4904473 0.5656577 0.5001832 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4992 LenP2D= 17483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.44D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.787625346512 -575.755445971685 0.032179374827 -575.954832610063 -0.199386638378 -575.994850361235 -0.040017751173 -576.068126430590 -0.073276069355 -576.071424558623 -0.003298128033 -576.071863869884 -0.000439311262 -576.071927595850 -0.000063725966 -576.071932514839 -0.000004918989 -576.071915929057 0.000016585781 -576.071916077114 -0.000000148057 -576.071916176040 -0.000000098926 -576.071916265537 -0.000000089496 -576.071916289206 -0.000000023670 -576.071916290245 -0.000000001039 -576.071916290304 -0.000000000059 -576.071916290319 -0.000000000015 -576.071916290 17 5.738334541560e+02 -2.907503624255e+03 9.750848017286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10644215e-01 1.56431117e+00 9.79960466e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001032433 -0.002149074 0.001542317 0.060990247 -0.035186277 -0.011099186 0.004971738 0.006914158 -0.010890365 0.001931881 0.006576418 -0.012402990 -0.003987441 0.003835461 0.006640343 0.000648949 0.000904570 0.001073162 -0.031077652 0.021799546 0.000912481 -0.010225130 0.000887437 0.004251016 0.005267593 -0.003290327 0.006444324 -0.002166625 0.003718524 -0.000541873 -0.000092784 -0.001325400 -0.000047744 -0.010232123 0.006631873 0.000014311 -0.009436082 -0.005686956 0.005432184 -0.006219184 -0.004622559 0.007532008 0.001146727 -0.000738543 0.001258142 0.000038775 -0.002335473 0.001071407 0.000844703 0.000071852 -0.000684900 0.000129868 -0.000478197 -0.002190305 -0.000190866 -0.003290898 -0.000206623 0.003441079 0.002838073 -0.004456879 0.000503080 0.002530022 0.005200335 0.000629196 0.004601055 -0.001734397 0.001365012 -0.003064642 0.000805609 -0.004154518 0.002232978 0.000444534 -0.003094011 -0.001373621 0.001633089 0.060990247 0.010207307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.080037574752 -576.080041935792 -0.000004361040 -576.080041871566 0.000000064226 -576.080041948132 -0.000000076567 -576.080041950149 -0.000000002016 -576.080041951111 -0.000000000963 -576.080041951154 -0.000000000043 -576.080041951141 0.000000000013 -576.080041951 8 5.732112173491e+02 -2.890760854264e+03 9.671102919337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816880 -18.766688 -10.035510 -9.975628 -9.934787 -9.930711 -9.924812 -9.919521 -9.918783 -9.917311 -9.915735 -9.912445 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0.933088 0.948884 0.977134 1.000509 1.021529 1.033076 1.062323 1.075360 1.098174 1.123090 1.130445 1.149682 1.177424 1.185656 1.207350 1.251005 1.285203 1.327678 1.378182 1.456394 1.689126 1.767993 22.285297 22.419556 22.520824 22.545912 22.567020 22.601041 22.637565 22.644882 22.661278 22.672530 22.768885 41.524704 41.554048 29.114685 29.116453 15.956720 15.955116 15.957192 15.954473 15.956406 15.954969 15.956072 15.954423 15.956054 15.958428 15.957301 2.509134 2.750567 1.557391 1.437219 1.521581 1.754517 1.524828 1.527079 1.836942 1.454751 1.352332 1.563224 1.182221 1.328586 1.237967 1.373539 1.334834 1.236675 1.408941 1.501690 1.661856 1.629578 1.270893 1.262703 1.485254 1.329877 1.449270 1.241846 1.547083 1.518550 1.862927 1.205183 2.364316 1.633963 2.006866 1.402714 1.827053 2.046165 1.414603 1.352412 1.364115 1.662195 1.118317 1.239601 1.429207 1.255770 1.251250 1.330018 1.557599 1.390191 1.210557 1.307920 1.052568 1.479503 1.573274 1.395742 1.221265 1.211566 1.315298 1.116882 1.470654 1.481857 1.369230 1.258406 1.554754 1.928758 1.542750 1.778278 1.672765 1.652955 1.525823 2.154423 1.488729 1.821936 1.950355 1.902259 1.814835 1.929668 1.846309 2.257711 1.789485 2.038994 2.203924 2.163565 1.992949 2.143142 2.173173 2.333344 1.885548 2.257754 1.990096 2.228859 2.826876 2.518462 1.882288 2.843800 2.242544 2.486225 2.608326 2.147636 2.687624 2.709396 2.801438 2.805700 2.923747 2.933148 2.976373 3.009956 2.912969 2.950511 2.945905 3.081830 2.735680 2.720491 2.606634 2.702942 2.608324 2.848229 2.713492 2.727635 2.840121 2.782724 2.708423 2.794839 2.788387 2.911450 5.131842 5.455398 57.407849 57.406042 57.409058 57.408247 57.407007 57.408096 57.398104 57.381303 57.387243 57.386465 57.383390 105.846288 105.839819 5.732112173491D+02 PT1069S Sun Jan 7 16:25:03 2018 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.223311 -0.145293 -0.174940 -0.579702 -0.378281 0.391668 0.092565 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0.56067 0.57918 0.59368 0.60934 0.61871 0.65428 0.68582 0.69513 0.73087 0.75082 0.78568 0.82245 0.85566 0.86076 0.88380 0.90458 0.91180 0.93309 0.94888 0.97713 1.00051 1.02153 1.03308 1.06232 1.07536 1.09817 1.12309 1.13045 1.14968 1.17742 1.18566 1.20735 1.25100 1.28520 1.32768 1.37818 1.45639 1.68913 1.76799 22.28530 22.41956 22.52082 22.54591 22.56702 22.60104 22.63757 22.64488 22.66128 22.67253 22.76888 41.52470 41.55405 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81688 -18.76669 -10.03551 -9.97563 -9.93479 -9.93071 -9.92481 -9.91952 -9.91878 -9.91731 -9.91573 -9.91244 -9.88759 -1.01488 -0.94951 -0.79386 -0.76088 -0.70573 -0.69075 -0.66551 -0.60375 -0.58600 -0.56370 -0.55505 -0.50397 -0.47601 -0.44006 -0.43393 -0.42814 -0.40443 -0.39968 -0.38939 -0.38491 -0.37797 -0.36369 -0.35874 -0.34246 -0.33474 -0.32703 -0.30997 -0.30713 -0.30291 -0.29820 -0.28556 -0.23469 -0.22979 -0.21540 -0.06610 -0.05012 -0.03254 0.04648 0.08074 0.08780 0.09677 0.10452 0.11106 0.12023 0.12593 0.12944 0.13782 0.13830 0.15095 0.15852 0.16456 0.16848 0.17391 0.19190 0.19614 0.19858 0.21375 0.22164 0.23975 0.24642 0.24790 0.26756 0.27179 0.27763 0.29344 0.30249 0.31478 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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 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 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 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 1.13238 0.85926 0.95130 0.89795 0.99045 1.19919 1.23505 0.15543 0.37380 0.44671 1.13255 0.85911 0.98088 0.84955 1.13010 1.23341 1.00860 0.28718 0.34082 0.35534 1.17430 0.81411 0.72508 0.59723 0.90794 0.83461 0.89152 0.09992 0.05179 0.09241 1.17424 0.81417 0.71848 0.68878 0.85207 0.92028 0.91103 0.06594 0.23561 0.19072 1.17431 0.81425 0.72445 0.62820 0.89720 0.90259 0.85029 0.11003 0.17762 0.09141 1.17433 0.81402 0.75127 0.36290 0.90534 0.88545 0.81464 -0.07195 -0.15583 0.13161 1.17468 0.81386 0.80326 0.28865 0.78646 0.91312 0.72002 0.08157 0.13971 0.15577 1.17443 0.81386 0.76826 0.36884 0.79439 0.88367 0.86160 -0.00512 0.03410 0.13989 1.17423 0.81437 0.72317 0.69627 0.87066 0.92744 0.91163 0.14270 0.22605 0.20304 1.17439 0.81407 0.75149 0.56559 0.89716 0.91592 0.80121 0.05974 0.21362 0.22263 1.17435 0.81408 0.75107 0.54972 0.89398 0.92711 0.80555 0.04850 0.17514 0.22006 1.17440 0.81417 0.75387 0.52538 0.91562 0.89690 0.79562 0.13712 0.04096 0.18766 1.17442 0.81417 0.75540 0.53580 0.91051 0.89569 0.79684 0.10303 0.01644 0.21197 0.51180 0.24532 0.50858 0.24627 0.51124 0.25694 0.51285 0.25767 0.51307 0.27898 0.50975 0.24732 0.50991 0.27816 0.51039 0.27303 0.51554 0.24722 0.51039 0.22732 0.51545 0.25377 0.51515 0.25052 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.241523 -0.177538 -0.188905 -0.571315 -0.370358 0.388223 0.122898 0.166084 -0.689562 -0.415801 -0.359558 -0.241708 -0.214269 0.242885 0.245145 0.231818 0.229472 0.207950 0.242923 0.211926 0.216583 0.237239 0.262284 0.230781 0.234326 0.00000 -8.72198432e-01 1.58606811e+00 1.94232642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2169 4.0314 0.4937 4.6271 -76.6747 -78.0081 -75.8100 8.3566 -0.0741 -5.2848 0.1563 -1.1772 1.0209 8.3566 -0.0741 -5.2848 -58.0251 2.4933 -7.9291 -24.8223 19.1263 18.0768 0.7397 -3.9506 2.9752 0.3186 -2124.0387 -661.4747 -392.3872 31.1923 -32.6169 10.2835 -27.2744 1.3583 -0.0009 -480.3484 -436.4168 -176.0734 -33.6739 5.1055 7.8966 0 -576.080042 5.892E-9 2.057E-5 0.1161862,-0.8752074,0.7590212,6.2128952,-0.0550833,-3.9290873 C01 [X(C11H12O2)] -0.8721984 1.5860681 0.1942326 @ -0.000068756 0.000013625 -0.000016488 0.000027559 -0.000037395 -0.000009678 -0.000024029 0.000084751 -0.000022721 -0.000003688 -0.000005765 -0.000016618 -0.000002458 -0.000025219 0.000006331 -0.000024818 0.000029090 0.000000280 0.000007395 0.000023103 0.000014883 0.000068701 -0.000065424 0.000008891 0.000013903 0.000002721 0.000019898 0.000010747 -0.000012125 0.000001317 -0.000004938 0.000013718 -0.000008730 -0.000005902 0.000001398 0.000000231 0.000011047 -0.000020212 -0.000002517 -0.000009379 0.000007102 -0.000002843 0.000002130 0.000006610 0.000013452 0.000004778 0.000010888 0.000019090 -0.000005368 -0.000005659 0.000000093 -0.000001753 0.000002829 0.000004243 -0.000002182 0.000003230 -0.000005973 0.000004903 0.000003406 -0.000004111 -0.000006277 0.000006180 0.000001140 -0.000001049 0.000004741 0.000005713 0.000007376 -0.000014920 -0.000006511 -0.000002601 -0.000010278 0.000003213 0.000004661 -0.000016397 -0.000002584 164.11649999999997 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227627 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21064.inp" -scrdir="/scratch/" chk=000227627-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 000227627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000023 0.007259 0.002419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.734981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.3592925848 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285133 0.000000 2.511345 2.472747 0.000000 2.874224 3.639493 1.551908 0.000000 3.261489 3.350458 1.562510 2.583711 0.000000 2.478301 4.140714 2.524548 1.517334 3.141489 0.000000 1.428388 1.241287 1.528284 2.530390 2.535703 2.917667 0.000000 1.428014 3.589998 2.846544 2.515488 3.408918 1.415246 2.485317 0.000000 4.003373 3.360100 2.601206 3.971492 1.542571 4.568811 3.075675 4.543992 0.000000 3.745670 5.550244 3.808370 2.589396 4.159708 1.413174 4.324870 2.421654 5.654058 0.000000 2.407883 4.688700 4.218627 3.834468 4.550303 2.473814 3.722093 1.407543 5.594442 2.829156 0.000000 4.226755 6.330310 4.923140 3.878486 5.139719 2.459957 5.146208 2.800343 6.536158 1.413852 2.449964 0.000000 3.705844 5.969672 5.085895 4.362224 5.301163 2.846823 4.902869 2.426949 6.508909 2.449199 1.412010 1.415291 0.000000 3.376000 2.593499 1.105022 2.191488 2.173849 3.474830 2.116533 3.875495 2.780484 4.706355 5.267281 5.910759 6.141109 0.000000 3.205048 3.746697 2.185702 1.109547 3.528796 2.160363 2.831725 3.010810 4.767404 3.122332 4.292839 4.368348 4.838140 2.453631 0.000000 3.910871 4.546430 2.185731 1.105337 2.763544 2.171011 3.484499 3.406172 4.197824 2.748936 4.614894 4.143501 4.901853 2.575259 1.778277 0.000000 3.024131 3.756627 2.199238 2.836637 1.106837 2.817574 2.802239 2.896487 2.185705 3.676188 3.800402 4.424468 4.475300 3.092615 3.879423 3.094958 0.000000 4.190483 4.304418 2.161692 2.738593 1.108354 3.462908 3.469973 4.092686 2.180483 4.222633 5.220855 5.321626 5.746266 2.511102 3.700418 2.455762 1.774395 0.000000 3.609723 2.801138 2.895976 4.348871 2.204776 4.767973 2.779798 4.413537 1.104231 5.954970 5.359386 6.697494 6.439330 3.162738 5.054398 4.813293 2.561122 3.111476 0.000000 4.626008 3.501306 2.857127 4.272009 2.198974 5.164061 3.446977 5.268490 1.105669 6.294579 6.438506 7.310468 7.371272 2.585711 4.904293 4.414346 3.111186 2.546068 1.780684 0.000000 4.837066 4.402038 3.553428 4.767781 2.189756 5.223954 4.083133 5.221507 1.104909 6.141696 6.123753 6.931674 6.922400 3.788515 5.664305 4.843036 2.522272 2.514386 1.786140 1.787721 0.000000 4.639808 6.207364 4.186919 2.812646 4.503373 2.169081 4.989029 3.416981 6.043248 1.096736 3.925890 2.179996 3.443309 4.928019 3.270440 2.556279 4.177211 4.297784 6.509043 6.573043 6.487928 0.000000 2.595199 4.746761 4.806663 4.679765 5.106852 3.451880 4.001152 2.164475 5.918167 3.922747 1.094011 3.453559 2.196209 5.819627 5.085308 5.542580 4.351263 5.913165 5.486258 6.788002 6.435965 5.019448 0.000000 5.321659 7.413631 5.898697 4.764509 6.037000 3.448518 6.219471 3.895359 7.456075 2.178396 3.442063 1.095020 2.180865 6.853400 5.220351 4.856796 5.310146 6.089339 7.682868 8.229365 7.772490 2.509419 4.363232 0.000000 4.579201 6.860452 6.138690 5.457085 6.280159 3.941901 5.858913 3.420765 7.413493 3.443101 2.173227 2.182408 1.095079 7.203736 5.910102 5.981333 5.385522 6.740472 7.279826 8.324949 7.757954 4.350260 2.532026 2.515671 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,5,12,13,10,11,4,3,6,8,7,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s1s6;s5;s6;s8;s10;s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4904474 0.5656576 0.5001832 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= 5253 NPrTT= 26874 LenC2= 4992 LenP2D= 17483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.44D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.805692058195 -575.725680166433 0.080011891762 -575.941480696094 -0.215800529661 -575.976580493650 -0.035099797556 -576.072324299075 -0.095743805425 -576.079289617049 -0.006965317974 -576.079914066593 -0.000624449544 -576.080012814293 -0.000098747700 -576.080021563409 -0.000008749115 -576.080030571348 -0.000009007940 -576.080030436487 0.000000134861 -576.080030870104 -0.000000433617 -576.080030919320 -0.000000049216 -576.080030977281 -0.000000057961 -576.080030979023 -0.000000001742 -576.080030979128 -0.000000000105 -576.080030979145 -0.000000000016 -576.080030979143 0.000000000002 -576.080030979 18 5.732112759332e+02 -2.890760949883e+03 9.671103503854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.81D+02 8.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 6.45D+01 1.39D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.86D-01 5.81D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 9.57D-05 7.80D-04. 46 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.48D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.64D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 8.48D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.990 -8.135 112.719 14.985 11.153 84.449 283.762 -32.616 226.273 46.243 31.481 142.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.800S Sun Jan 7 16:30:01 2018 -18.81688 -18.76669 -10.03551 -9.97563 -9.93479 -9.93071 -9.92481 -9.91952 -9.91878 -9.91731 -9.91573 -9.91244 -9.88759 -1.01488 -0.94951 -0.79386 -0.76088 -0.70573 -0.69075 -0.66551 -0.60375 -0.58600 -0.56370 -0.55505 -0.50397 -0.47600 -0.44006 -0.43393 -0.42814 -0.40443 -0.39968 -0.38939 -0.38491 -0.37797 -0.36369 -0.35874 -0.34246 -0.33474 -0.32703 -0.30997 -0.30713 -0.30291 -0.29820 -0.28556 -0.23469 -0.22979 -0.21540 -0.06610 -0.05012 -0.03254 0.04648 0.08074 0.08780 0.09677 0.10452 0.11106 0.12023 0.12594 0.12944 0.13783 0.13830 0.15095 0.15852 0.16456 0.16849 0.17391 0.19190 0.19614 0.19858 0.21375 0.22164 0.23975 0.24642 0.24790 0.26756 0.27180 0.27763 0.29344 0.30249 0.31478 0.32389 0.32901 0.33637 0.34383 0.34987 0.35699 0.36203 0.36888 0.37930 0.38989 0.39659 0.40410 0.41030 0.41965 0.44770 0.45793 0.47847 0.48440 0.49168 0.51366 0.52161 0.53864 0.56067 0.57918 0.59368 0.60934 0.61870 0.65427 0.68582 0.69513 0.73087 0.75082 0.78567 0.82245 0.85565 0.86076 0.88381 0.90458 0.91180 0.93309 0.94888 0.97713 1.00051 1.02153 1.03308 1.06232 1.07536 1.09818 1.12308 1.13045 1.14968 1.17743 1.18566 1.20735 1.25100 1.28521 1.32768 1.37818 1.45639 1.68913 1.76800 22.28530 22.41956 22.52083 22.54591 22.56702 22.60104 22.63757 22.64488 22.66128 22.67253 22.76889 41.52470 41.55405 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.241517 -0.177538 -0.188954 -0.571296 -0.370308 0.388282 0.122895 0.166070 -0.689590 -0.415796 -0.359564 -0.241730 -0.214255 0.242893 0.245130 0.231819 0.229462 0.207943 0.242928 0.211932 0.216586 0.237228 0.262280 0.230784 0.234316 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 C C C C C C C C C C C -0.241517 -0.177538 0.053939 -0.094347 0.067097 0.388282 0.122895 0.166070 -0.018144 -0.178568 -0.097284 -0.010947 0.020061 0.00000 8.64813628e-01 -1.59461450e+00 1.52673738e-01 1.59989743e+02 -8.13540869e+00 1.12719085e+02 1.49852503e+01 1.11527779e+01 8.44488150e+01 -19.2329 -12.3846 -6.9907 -0.0009 -0.0004 0.0003 55.7496 69.7180 87.8716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.7344 69.6400 87.8646 148.3592 190.7831 228.7358 256.7295 284.2527 313.5891 348.5893 421.7555 449.9099 467.6025 519.9952 531.4010 581.0107 662.8984 688.9629 697.8377 736.2308 765.4640 776.0976 817.5627 840.6606 870.4884 883.1462 932.9993 953.5845 983.9326 1003.6833 1020.4824 1035.7017 1064.8635 1092.6537 1098.8768 1136.5931 1168.6465 1173.5856 1213.0024 1223.1997 1239.9859 1255.8762 1283.3896 1314.6197 1326.4576 1352.8334 1388.5956 1400.5262 1441.2730 1456.3500 1469.3588 1476.3191 1478.1299 1482.4836 1592.0018 1618.5277 1683.9922 2972.4838 2980.8457 2985.6921 3029.8507 3043.5281 3048.8902 3080.7567 3087.3702 3124.4780 3142.0554 3160.1831 3175.7929 3.1193 4.2634 2.4251 3.5771 2.1727 1.8424 3.2474 3.3775 3.0585 3.3403 4.0841 4.3548 5.1260 5.1623 3.5982 5.7464 5.1110 3.9480 3.6250 4.1162 1.3612 1.8385 2.3025 2.2498 1.4243 4.3542 1.6410 1.5346 1.3194 2.3850 2.1300 1.7375 2.9200 1.7977 2.2153 2.4138 1.0783 2.3080 1.4403 2.5524 1.3579 1.2999 1.4250 1.3433 1.3710 1.5924 6.6673 1.2055 2.2016 1.1951 1.0662 1.0756 2.2384 1.0747 6.7387 7.5225 11.3861 1.0647 1.0586 1.0382 1.0949 1.0968 1.0914 1.0997 1.1003 1.0880 1.0891 1.0947 1.0992 0.0057 0.0122 0.0110 0.0464 0.0466 0.0568 0.1261 0.1608 0.1772 0.2391 0.4280 0.5194 0.6604 0.8224 0.5987 1.1429 1.3233 1.1041 1.0401 1.3145 0.4699 0.6524 0.9068 0.9368 0.6359 2.0009 0.8416 0.8222 0.7526 1.4156 1.3069 1.0981 1.9508 1.2645 1.5761 1.8372 0.8677 1.8729 1.2486 2.2500 1.2302 1.2080 1.3829 1.3678 1.4212 1.7171 7.5745 1.3931 2.6945 1.4935 1.3563 1.3812 2.8815 1.3916 10.0627 11.6105 19.0242 5.5425 5.5420 5.4530 5.9218 5.9860 5.9776 6.1494 6.1791 6.2579 6.3352 6.4415 6.5319 0.2965 0.1120 1.4027 0.1536 4.4682 0.4856 1.3777 1.8694 0.9314 0.2870 1.3113 4.4798 12.5274 0.3351 0.3074 6.2940 3.1982 0.8205 3.4175 4.7292 78.7231 14.4895 16.8413 41.6853 6.8944 14.2697 55.9899 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