Gaussian 09 GINC-KIMIK2075 CBGUSER 000179354 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28074.inp" -scrdir="/scratch/" chk=000179354.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 13 13 15 15 15 16 16 10 11 12 14 10 14 21 11 14 22 8 9 10 11 12 17 18 13 19 20 15 16 23 24 25 26 27 28 1.2107 1.211 1.2105 1.2097 1.4167 1.4226 1.0344 1.4188 1.4216 1.0346 1.5384 1.5515 1.5402 1.5363 1.5199 1.1143 1.1153 1.5011 1.115 1.1131 1.4958 1.3307 1.0964 1.099 1.1031 1.0987 1.0819 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 1 1 5 2 2 6 3 3 8 9 9 16 4 4 5 12 12 12 24 24 25 13 13 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 21 21 14 22 22 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 8 15 15 16 23 23 5 6 6 24 25 26 25 26 26 27 28 28 125.8713 117.4801 116.2433 125.9989 117.3452 116.1939 111.2535 107.8478 108.348 105.7499 108.2946 115.3673 114.1959 109.1773 109.2429 109.5427 109.3875 104.8794 113.7537 108.5334 109.7397 110.5285 108.6994 105.242 118.6458 123.357 117.9146 118.219 123.9742 117.752 121.8305 122.9875 115.1821 123.0139 115.1357 121.8375 122.0516 122.1894 115.7346 112.1776 110.9817 112.3146 106.8471 107.295 106.9045 122.8814 124.3585 112.7589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 10 10 21 21 14 14 22 22 11 11 22 22 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 17 17 18 18 7 7 19 19 20 20 3 3 3 8 8 8 9 9 23 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 5 1 5 1 5 2 6 2 6 2 6 3 15 3 15 3 15 16 23 16 23 16 23 24 25 26 24 25 26 27 28 27 28 -174.9773 8.2156 -2.5881 -179.3952 177.7771 -3.9823 5.3046 -176.4547 173.2725 -9.31 1.4012 178.8187 -177.193 4.569 -5.2392 176.5228 178.0924 55.0986 -59.0664 62.5481 -60.4456 -174.6106 -62.9708 174.0354 59.8704 54.4396 -69.0388 176.4493 171.2717 47.7934 -66.7186 -64.5291 171.9925 57.4805 50.1809 -133.1741 -68.929 107.7161 171.423 -11.9319 -49.3681 133.376 71.4216 -105.8343 -170.3393 12.4048 0.2862 -179.6991 123.0814 -56.9039 -122.4764 57.5383 -138.2321 43.0534 -15.8464 165.4391 99.1845 -79.5301 -118.5402 0.9007 120.5067 61.4448 -179.1143 -59.5082 -178.2644 1.3123 0.3658 179.9425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6768 LenP2D= 22941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00254 0.00384 0.00418 0.00555 0.00820 0.01129 0.01361 0.01432 0.01455 0.01505 0.01688 0.02991 0.03012 0.03072 0.03388 0.03626 0.04110 0.04330 0.04918 0.05286 0.05400 0.05678 0.07310 0.07364 0.07656 0.09190 0.09619 0.12682 0.12896 0.13603 0.14732 0.15172 0.15873 0.15971 0.15991 0.16004 0.16011 0.16307 0.16940 0.20619 0.22089 0.22639 0.23036 0.23643 0.24263 0.25001 0.25048 0.25194 0.25581 0.27620 0.28111 0.28343 0.28950 0.30808 0.31934 0.32059 0.32155 0.32253 0.32357 0.32687 0.33358 0.33823 0.33916 0.34243 0.35820 0.36631 0.39443 0.39810 0.41650 0.42110 0.42511 0.42621 0.59766 0.78778 0.99574 0.99970 1.00051 RFO step: Lambda=-9.02462966D-07. 1 2 3 0.00174903 0.00000331 0.00000000 0.00000217 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.37833 2.37954 2.38668 2.37241 2.65043 2.65610 1.93718 2.65430 2.65625 1.93739 2.91646 3.00536 2.90989 2.90455 2.89020 2.09066 2.08849 2.86214 2.08946 2.09690 2.86375 2.56342 2.07614 2.09126 2.07963 2.09082 2.07072 2.07450 2.21954 2.04198 2.01584 2.21990 2.03893 2.01461 1.92563 1.90361 1.91084 1.84567 1.88786 1.98912 1.94629 1.91206 1.91487 1.90719 1.90997 1.87194 1.99612 1.86945 1.88341 1.92207 1.91574 1.87249 2.10654 2.13334 2.03970 2.10086 2.14374 2.03535 2.10095 2.13377 2.04845 2.15924 2.03539 2.08835 2.14290 2.14333 1.99695 1.92403 1.92678 1.92572 1.90937 1.86563 1.91128 2.11825 2.12672 2.03818 -3.02510 0.20560 -0.00514 -3.05763 3.09472 -0.04347 0.07319 -3.06499 2.97977 -0.24579 -0.00444 3.05319 -3.07286 0.06532 -0.08678 3.05141 3.11996 1.00638 -1.04424 1.09986 -1.01372 -3.06434 -1.08748 3.08213 1.03151 0.95506 -1.17988 3.09217 3.01118 0.87623 -1.13490 -1.13463 3.01361 1.00248 0.73503 -2.49715 -1.33578 1.71523 2.87610 -0.35608 -0.71742 2.51038 1.38155 -1.67383 -2.85454 0.37327 0.00452 -3.13358 2.12093 -1.01717 -2.11731 1.02778 -2.18867 0.97496 -0.08266 3.08097 1.97510 -1.14446 -2.09559 0.01594 2.13098 1.04244 -3.12922 -1.01418 -3.10455 0.02725 0.01437 -3.13702 0.00000 0.00000 -0.00020 -0.00012 0.00009 0.00014 0.00001 0.00013 0.00005 -0.00001 0.00005 -0.00012 -0.00004 0.00002 0.00005 -0.00003 0.00008 0.00000 0.00003 0.00002 -0.00005 -0.00004 -0.00008 -0.00006 -0.00006 -0.00003 -0.00010 -0.00014 -0.00007 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00015 -0.00004 -0.00009 -0.00007 0.00002 0.00003 0.00005 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00007 -0.00005 0.00001 0.00005 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00006 -0.00003 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00008 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00006 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00006 0.00003 -0.00006 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00006 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00020 -0.00021 -0.00022 -0.00019 0.00034 0.00019 -0.00002 0.00039 0.00016 -0.00003 -0.00032 -0.00015 -0.00007 0.00000 0.00005 0.00001 0.00007 -0.00001 0.00009 0.00001 -0.00036 -0.00011 -0.00007 -0.00006 -0.00002 -0.00005 -0.00015 -0.00022 -0.00015 0.00020 -0.00008 -0.00018 0.00019 -0.00008 0.00033 0.00008 0.00009 -0.00025 -0.00031 0.00006 0.00004 -0.00010 0.00022 -0.00035 0.00025 -0.00007 -0.00021 0.00014 0.00002 -0.00012 0.00036 -0.00020 -0.00016 0.00019 0.00006 -0.00012 0.00011 0.00002 -0.00004 -0.00018 0.00023 0.00007 -0.00012 0.00005 -0.00011 -0.00004 0.00015 0.00029 -0.00017 0.00048 -0.00025 -0.00011 -0.00026 0.00009 0.00008 -0.00017 0.00068 -0.00038 0.00042 -0.00064 -0.00028 0.00057 -0.00003 0.00081 -0.00027 -0.00011 0.00029 0.00045 0.00054 -0.00030 0.00001 -0.00083 -0.00236 -0.00188 -0.00187 -0.00229 -0.00181 -0.00180 -0.00248 -0.00200 -0.00199 -0.00278 -0.00260 -0.00245 -0.00266 -0.00248 -0.00232 -0.00290 -0.00272 -0.00257 -0.00139 -0.00033 -0.00169 -0.00063 -0.00117 -0.00011 0.00069 0.00055 0.00096 0.00081 0.00048 0.00033 0.00033 -0.00282 0.00000 -0.00315 -0.00014 -0.00329 -0.00039 -0.00064 -0.00044 -0.00068 -0.00054 -0.00079 -0.00123 -0.00146 -0.00157 0.00198 0.00176 0.00164 -0.00011 -0.00030 0.00014 -0.00005 0.00018 0.00020 0.00008 0.00010 -0.00024 -0.00003 0.00003 -0.00025 -0.00008 0.00003 0.00061 -0.00012 0.00010 0.00008 0.00010 -0.00006 0.00006 0.00006 -0.00006 0.00005 0.00042 0.00010 -0.00004 -0.00003 -0.00006 0.00001 0.00005 0.00007 0.00013 -0.00017 0.00007 0.00018 -0.00020 0.00005 -0.00047 -0.00013 -0.00016 0.00006 0.00060 0.00009 0.00059 -0.00010 -0.00061 0.00027 -0.00011 -0.00007 0.00051 -0.00033 0.00018 0.00009 -0.00049 0.00003 0.00022 -0.00027 0.00027 0.00003 -0.00020 0.00016 0.00034 0.00012 -0.00046 -0.00010 0.00008 0.00001 0.00006 0.00008 -0.00013 -0.00046 0.00027 -0.00040 0.00021 0.00025 0.00014 0.00003 0.00002 -0.00004 0.00162 -0.00099 0.00189 -0.00072 0.00243 -0.00087 0.00218 -0.00112 0.00014 0.00004 -0.00013 -0.00023 -0.00190 0.00140 -0.00166 0.00164 -0.00065 -0.00131 -0.00081 -0.00038 -0.00104 -0.00054 -0.00030 -0.00096 -0.00046 0.00215 0.00194 0.00199 0.00178 0.00158 0.00163 0.00225 0.00205 0.00210 -0.00009 0.00260 0.00050 0.00319 -0.00033 0.00236 -0.00226 -0.00217 -0.00257 -0.00248 -0.00204 -0.00195 0.00212 -0.00033 0.00256 0.00011 0.00257 0.00013 0.00023 0.00036 0.00022 0.00035 0.00002 0.00015 -0.00145 -0.00132 -0.00123 0.00104 0.00118 0.00126 0.00014 0.00017 0.00001 0.00003 -0.00002 -0.00001 -0.00014 -0.00009 0.00011 0.00016 0.00001 0.00013 0.00008 0.00000 0.00030 -0.00028 0.00003 0.00008 0.00015 -0.00005 0.00012 0.00004 0.00003 0.00005 0.00006 -0.00001 -0.00011 -0.00009 -0.00008 -0.00005 -0.00010 -0.00015 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00014 -0.00005 -0.00007 -0.00019 0.00029 0.00015 0.00063 -0.00020 -0.00039 -0.00008 0.00014 -0.00014 0.00030 -0.00019 0.00019 -0.00002 -0.00013 -0.00018 0.00005 -0.00008 0.00032 -0.00009 -0.00008 0.00018 0.00030 -0.00006 -0.00023 -0.00002 -0.00003 0.00006 -0.00005 0.00004 0.00001 -0.00017 0.00010 0.00009 -0.00004 0.00014 -0.00012 0.00012 0.00010 -0.00021 0.00231 -0.00137 0.00231 -0.00137 0.00215 -0.00031 0.00215 -0.00031 -0.00013 -0.00007 0.00017 0.00022 -0.00136 0.00110 -0.00165 0.00081 -0.00300 -0.00319 -0.00268 -0.00267 -0.00285 -0.00234 -0.00278 -0.00296 -0.00245 -0.00064 -0.00066 -0.00046 -0.00087 -0.00090 -0.00069 -0.00065 -0.00067 -0.00047 -0.00148 0.00226 -0.00119 0.00256 -0.00150 0.00224 -0.00157 -0.00162 -0.00161 -0.00166 -0.00156 -0.00161 0.00245 -0.00315 0.00256 -0.00304 0.00243 -0.00316 -0.00016 -0.00027 -0.00022 -0.00033 -0.00052 -0.00064 -0.00268 -0.00278 -0.00280 0.00303 0.00293 0.00291 0.00003 -0.00013 0.00015 -0.00001 2.37831 2.37953 2.38653 2.37232 2.65054 2.65626 1.93719 2.65444 2.65633 1.93739 2.91675 3.00508 2.90992 2.90463 2.89035 2.09061 2.08861 2.86218 2.08949 2.09695 2.86381 2.56341 2.07604 2.09116 2.07955 2.09077 2.07062 2.07434 2.21952 2.04202 2.01583 2.21990 2.03892 2.01458 1.92549 1.90356 1.91077 1.84548 1.88814 1.98927 1.94692 1.91186 1.91448 1.90711 1.91011 1.87181 1.99642 1.86926 1.88360 1.92204 1.91561 1.87231 2.10659 2.13327 2.04002 2.10077 2.14366 2.03552 2.10125 2.13371 2.04822 2.15922 2.03536 2.08841 2.14285 2.14337 1.99696 1.92386 1.92688 1.92580 1.90933 1.86577 1.91116 2.11836 2.12682 2.03797 -3.02280 0.20423 -0.00283 -3.05899 3.09687 -0.04377 0.07534 -3.06531 2.97964 -0.24586 -0.00427 3.05341 -3.07422 0.06642 -0.08843 3.05222 3.11695 1.00320 -1.04692 1.09718 -1.01657 -3.06669 -1.09026 3.07917 1.02906 0.95443 -1.18054 3.09172 3.01030 0.87534 -1.13559 -1.13528 3.01294 1.00201 0.73355 -2.49489 -1.33696 1.71779 2.87460 -0.35383 -0.71899 2.50876 1.37994 -1.67549 -2.85610 0.37165 0.00697 -3.13672 2.12349 -1.02020 -2.11488 1.02461 -2.18882 0.97469 -0.08288 3.08064 1.97458 -1.14510 -2.09827 0.01316 2.12817 1.04546 -3.12629 -1.01128 -3.10452 0.02711 0.01452 -3.13703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000049 0.006651 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013698e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 13 13 15 15 15 16 16 10 11 12 14 10 14 21 11 14 22 8 9 10 11 12 17 18 13 19 20 15 16 23 24 25 26 27 28 1.2586 1.2592 1.263 1.2554 1.4025 1.4055 1.0251 1.4046 1.4056 1.0252 1.5433 1.5904 1.5398 1.537 1.5294 1.1063 1.1052 1.5146 1.1057 1.1096 1.5154 1.3565 1.0986 1.1066 1.1005 1.1064 1.0958 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 1 1 5 2 2 6 3 3 8 9 9 16 4 4 5 12 12 12 24 24 25 13 13 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 21 21 14 22 22 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 8 15 15 16 23 23 5 6 6 24 25 26 25 26 26 27 28 28 127.1705 116.9968 115.4992 127.1907 116.822 115.4285 110.3306 109.069 109.4831 105.749 108.1663 113.968 111.5143 109.5528 109.714 109.2739 109.4332 107.2543 114.3692 107.1118 107.9114 110.1263 109.7636 107.2857 120.6956 122.2316 116.8664 120.3706 122.8271 116.6168 120.3758 122.2561 117.3678 123.7152 116.6193 119.6536 122.7792 122.8036 114.417 110.239 110.3964 110.3355 109.3987 106.8928 109.5083 121.3666 121.8521 116.7791 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 21 21 10 10 21 21 14 14 22 22 11 11 22 22 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 17 17 18 18 7 7 19 19 20 20 3 3 3 8 8 8 9 9 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 1 5 1 5 1 5 2 6 2 6 2 6 3 15 3 15 3 15 16 23 16 23 16 23 24 25 26 24 25 26 27 28 27 -173.3257 11.7798 -0.2947 -175.1891 177.3144 -2.4904 4.1937 -175.6112 170.728 -14.0827 -0.2542 174.935 -176.062 3.7428 -4.972 174.8328 178.7604 57.6614 -59.8305 63.0171 -58.0819 -175.5738 -62.3078 176.5932 59.1012 54.7211 -67.6023 177.1685 172.5278 50.2044 -65.0247 -65.0096 172.667 57.4379 42.1139 -143.0763 -76.5343 98.2755 164.7885 -20.4017 -41.1053 143.8344 79.157 -95.9033 -163.5531 21.3866 0.259 -179.5407 121.5205 -58.2793 -121.313 58.8873 -125.4014 55.8612 -4.736 176.5266 113.1648 -65.5726 -120.0685 0.9133 122.0959 59.7272 -179.291 -58.1084 -177.8775 1.5611 0.8236 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 212.11799999999988 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798311 0.000000 3.498371 3.501439 0.000000 4.565272 4.561519 4.396954 0.000000 2.262104 4.083652 3.295960 2.305120 0.000000 4.081369 2.259231 3.311672 2.305701 2.408500 0.000000 2.426589 2.430260 2.813932 4.193202 2.534164 2.530442 0.000000 2.904960 2.916607 2.390797 5.361756 3.657226 3.662814 1.538450 0.000000 3.011247 3.086463 4.347944 5.063347 3.438402 3.458252 1.551491 2.550377 0.000000 1.210666 3.735542 2.911149 3.619452 1.416674 2.874279 1.540158 2.488240 2.465043 0.000000 3.732106 1.210982 2.921240 3.622436 2.877903 1.418757 1.536340 2.493034 2.502781 2.599978 0.000000 3.422483 3.435718 1.210465 5.294742 3.855849 3.871009 2.567803 1.519890 3.929244 3.021966 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.51134 0.20420 0.50522 0.24673 0.50462 0.23683 0.50549 0.24712 0.51902 0.25494 0.52035 0.25319 -1.6199 3.0050 -1.0511 3.5720 -86.9555 -100.3085 -98.9520 0.4797 -1.7657 -0.0973 8.4499 -4.9032 -3.5466 0.4797 -1.7657 -0.0973 -44.4594 37.4224 13.5579 -16.0102 17.5269 -3.5774 14.4591 -2.8304 -28.8008 6.3626 -1452.1460 -1930.8076 -822.9064 125.6245 -28.3489 140.7009 182.3208 0.3657 50.8754 -687.1894 -364.7831 -436.5892 71.4206 -49.5407 9.9167 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 0 212.11799999999988 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828025 0.000000 3.391738 3.356698 0.000000 4.647039 4.642718 4.615454 0.000000 2.313718 4.093801 3.355200 2.337162 0.000000 4.093623 2.312342 3.361670 2.337502 2.363203 0.000000 2.454043 2.458950 2.755899 4.223544 2.508039 2.503956 0.000000 2.886174 2.897121 2.426474 5.509803 3.712414 3.719116 1.543323 0.000000 3.114730 3.189874 4.335273 4.965241 3.353715 3.367145 1.590366 2.572283 0.000000 1.258560 3.748374 2.849613 3.649692 1.402548 2.839119 1.539847 2.511135 2.495952 0.000000 3.745877 1.259201 2.836970 3.651641 2.841315 1.404597 1.537023 2.515278 2.532969 2.580013 0.000000 3.339549 3.329401 1.262975 5.527813 3.946236 3.957771 2.540131 1.529426 3.943313 3.010225 3.009292 0.000000 4.479934 3.155265 5.093929 6.098698 4.745238 4.169933 2.609783 3.043395 1.514577 3.884391 3.097448 4.486081 0.000000 3.634546 3.632170 3.639336 1.255424 1.405547 1.405625 2.969462 4.269863 3.808751 2.514922 2.517048 4.408905 4.962895 0.000000 4.469444 4.476039 2.436104 6.979841 5.400866 5.420504 3.941169 2.601270 5.172658 4.407569 4.416050 1.515430 5.480109 5.899043 0.000000 5.197511 4.374328 6.088871 7.385027 5.873079 5.514132 3.716709 3.790526 2.532755 4.870049 4.403057 5.284559 1.356506 6.241417 6.028533 0.000000 2.612919 3.946443 3.144043 6.161401 4.098845 4.591320 2.179145 1.106329 2.780168 2.727785 3.476926 2.163363 3.317253 4.929265 2.852802 3.739761 0.000000 3.929411 2.644768 3.143880 6.173463 4.592747 4.117943 2.180364 1.105180 2.800228 3.474522 2.744570 2.164558 2.676430 4.940293 2.859290 3.302524 1.780651 0.000000 2.746471 4.194189 4.733785 5.553336 3.639791 4.243546 2.187836 2.838567 1.105693 2.598897 3.470796 4.230791 2.160780 4.420421 5.330891 2.651029 2.599379 3.221361 0.000000 3.505640 3.495331 4.881214 4.411208 3.145361 3.111663 2.201364 3.514489 1.109630 2.740505 2.720279 4.732678 2.159118 3.406942 6.077085 3.205426 3.798424 3.789019 1.784084 0.000000 2.516029 5.110923 3.993546 2.530935 1.025110 3.278799 3.434328 4.523307 4.171795 2.079258 3.862510 4.647631 5.628755 2.065666 6.017297 6.681863 4.754861 5.478762 4.266544 3.907170 0.000000 5.111428 2.509709 3.994751 2.530741 3.278001 1.025224 3.429602 4.530722 4.195518 3.860136 2.079307 4.658545 4.778016 2.065048 6.041112 6.133339 5.479616 4.777219 5.149220 3.867403 4.103322 0.000000 5.147261 2.530532 5.136358 6.010550 5.019959 3.899259 2.925430 3.388193 2.234302 4.345727 2.840544 4.637733 1.098649 4.937912 5.638065 2.126459 3.943645 2.837223 3.126873 2.623173 5.981644 4.297786 0.000000 4.339560 5.258662 3.153878 7.539030 5.712959 6.092987 4.284129 2.875410 5.344460 4.579564 5.071375 2.163676 5.703652 6.430610 1.106645 6.065181 2.682931 3.231011 5.273982 6.310614 6.228137 6.819230 6.050758 0.000000 5.067895 5.050474 2.573337 7.172634 5.795614 5.810397 4.701148 3.532887 6.066864 4.990193 4.988281 2.161034 6.453516 6.210483 1.100495 7.082359 3.849708 3.848968 6.265182 6.891722 6.328959 6.343964 6.535104 1.801319 0.000000 5.238222 4.370625 3.165433 7.563673 6.085709 5.755218 4.283392 2.864937 5.348143 5.062910 4.605352 2.164726 5.344498 6.451062 1.106413 5.787823 3.204154 2.679124 5.597012 6.302031 6.806487 6.281357 5.386235 1.777749 1.802348 0.000000 6.250088 4.818953 6.834347 8.225000 6.851207 6.239174 4.617383 4.563942 3.532404 5.878039 5.094119 5.982803 2.142021 7.101426 6.588014 1.095780 4.583287 3.867500 3.744569 4.129873 7.699314 6.741207 2.470546 6.667432 7.638391 6.177388 0.000000 4.986530 5.177887 6.395974 7.752110 6.015604 6.073811 4.029624 4.031519 2.795912 4.919199 5.010815 5.541890 2.148708 6.602913 6.220941 1.097778 3.676680 3.747337 2.452105 3.493747 6.707965 6.803811 3.115929 6.066196 7.298577 6.089600 1.868102 0.000000 0.6107702 0.4821705 0.3853426 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6755 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.95D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.236553644439 -796.904839872209 0.331713772229 -797.544835774173 -0.639995901963 -797.679429392678 -0.134593618506 -797.683452660402 -0.004023267724 -797.693851896802 -0.010399236400 -797.694315182762 -0.000463285960 -797.694341327176 -0.000026144414 -797.694345552086 -0.000004224910 -797.694569973409 -0.000224421324 -797.694569652922 0.000000320487 -797.694570236766 -0.000000583844 -797.694570328792 -0.000000092026 -797.694570347553 -0.000000018762 -797.694570348505 -0.000000000952 -797.694570348622 -0.000000000117 -797.694570348635 -0.000000000013 -797.694570349 17 7.948678718868e+02 -4.172855588987e+03 1.426411172282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37326582e-01 1.18226203e+00 -4.13533768e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030585764 0.003631759 -0.064841178 -0.019340328 0.049550567 0.050286608 0.031364130 -0.065524385 0.024394361 0.035729557 -0.054181269 0.018970542 -0.000957358 0.008381150 0.013416581 -0.003506165 -0.002384586 -0.014861772 -0.000945476 -0.012929272 0.002491438 -0.002318683 0.018965915 -0.006480269 0.008827783 0.003458105 -0.013211108 0.031176962 -0.014754663 0.057203101 0.021949050 -0.053975271 -0.035816643 -0.021250546 0.059097778 -0.022767777 0.001197897 -0.015288451 0.011419774 -0.030199892 0.048185042 -0.017891520 -0.019857930 -0.005942313 0.004623160 -0.003192289 0.023204921 -0.006396891 0.001104882 -0.002583428 0.003345444 0.000626477 -0.004912941 -0.001512667 -0.000695134 -0.000312870 0.005478101 -0.001677968 -0.002664064 0.001709054 -0.000441729 0.006509319 0.005268261 -0.002313097 0.000874959 -0.008061012 0.000271989 0.003926954 0.000821481 0.001114855 0.002917169 -0.005021793 0.002416996 -0.001434371 0.000327616 0.001722375 0.005635040 0.001022295 -0.000841742 0.007454495 0.008641060 0.000621149 -0.004905289 -0.012556248 0.065524385 0.022225141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.713262262648 -797.713343692075 -0.000081429427 -797.713340600261 0.000003091815 -797.713344546242 -0.000003945982 -797.713545837087 -0.000201290845 -797.713545874736 -0.000000037649 -797.713545988441 -0.000000113704 -797.713546071440 -0.000000082999 -797.713546096326 -0.000000024886 -797.713546097287 -0.000000000961 -797.713546097361 -0.000000000074 -797.713546097367 -0.000000000005 -797.713546097368 -0.000000000001 -797.713546097 13 7.940920379393e+02 -4.158073580469e+03 1.419499899580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778555 -18.775229 -18.775215 -18.774528 -14.072588 -14.072169 -10.071150 -10.043882 -10.043784 -10.011643 -9.969667 -9.937680 -9.929562 -9.922897 -9.914082 -9.909987 -1.013653 -0.987449 -0.985958 -0.972534 -0.899354 -0.863378 -0.785810 -0.723621 -0.704076 -0.657837 -0.640592 -0.619495 -0.614464 -0.547047 -0.539282 -0.510642 -0.492916 -0.469620 -0.463323 -0.437544 -0.429105 -0.427127 -0.410044 -0.405452 -0.403292 -0.391023 -0.388920 -0.385182 -0.377701 -0.372786 -0.354261 -0.350126 -0.343666 -0.331936 -0.322912 -0.319016 -0.271055 -0.266347 -0.263317 -0.254318 -0.244277 -0.227310 -0.224609 -0.096421 -0.083476 -0.062083 -0.041951 -0.004818 0.042569 0.063813 0.068013 0.085176 0.090350 0.101632 0.105436 0.106831 0.118695 0.122756 0.132541 0.136276 0.145312 0.149457 0.151426 0.156434 0.167079 0.170314 0.189538 0.192644 0.206547 0.210211 0.223780 0.234541 0.249505 0.258027 0.263540 0.275208 0.288038 0.291625 0.293122 0.298368 0.302295 0.306843 0.318667 0.331339 0.339060 0.349631 0.367244 0.380114 0.392491 0.398650 0.406647 0.415554 0.426904 0.437423 0.451500 0.465943 0.472321 0.480120 0.489528 0.492798 0.516042 0.529628 0.536634 0.548404 0.555605 0.560643 0.566517 0.593455 0.623908 0.642437 0.685196 0.697349 0.724013 0.738388 0.764008 0.779841 0.802662 0.808836 0.827870 0.834277 0.840552 0.846721 0.857155 0.863439 0.877384 0.881138 0.903069 0.925509 0.944280 0.964897 0.988641 0.989310 1.011826 1.044158 1.061052 1.084695 1.099137 1.126385 1.151067 1.176436 1.181792 1.188372 1.236659 1.275830 1.349098 1.398289 1.411706 1.487602 1.621538 1.656017 1.739642 1.758060 22.303934 22.370304 22.431885 22.459809 22.477738 22.596601 22.609555 22.637839 22.662437 22.684008 31.441715 31.460238 41.505374 41.508332 41.554479 41.562065 29.116829 29.116808 29.116654 29.117460 22.042969 22.042920 15.959106 15.956226 15.956461 15.957126 15.956395 15.956546 15.954334 15.956349 15.954413 15.956637 2.280686 2.548563 2.573673 2.653257 2.352936 2.215534 1.525729 1.548424 1.548332 1.556862 1.812314 1.517357 1.874622 1.526528 1.387623 1.393460 1.627281 1.550625 1.221020 1.303560 1.280630 1.195096 2.250354 1.874052 1.624673 1.229541 2.444997 1.539365 1.512260 1.622584 1.562038 1.651607 1.413395 1.589464 1.812207 1.318772 2.102603 2.244282 2.370060 2.202114 1.289718 2.471048 2.309540 2.251470 1.986506 2.256481 1.392211 2.344539 1.415099 1.468121 1.266809 1.307093 1.346714 1.175148 1.509754 1.335582 2.067829 1.537052 1.430856 1.368780 1.604489 2.020299 1.335432 1.191526 1.601822 1.615024 1.411050 1.737696 1.300608 1.321937 1.350451 1.556858 1.248947 1.916711 1.727510 2.001910 1.413918 1.481566 1.629863 1.480075 1.736343 1.808949 2.205100 1.457059 1.395612 2.213012 2.108642 1.982983 2.038453 1.837961 2.002707 2.572698 2.967829 2.934987 2.927400 1.634074 2.759890 2.707007 2.683850 2.814549 2.001654 2.312503 2.297283 2.024674 2.499937 2.224674 2.027402 2.364931 2.411478 2.514302 2.573264 2.442718 2.527679 2.705981 2.662140 2.616646 2.844294 2.718610 2.787667 2.780080 2.650739 2.679422 2.826894 2.886560 2.954938 2.696058 2.737747 2.632052 2.861194 2.886842 3.044743 2.927861 3.023558 2.560492 2.707495 2.692057 2.720971 2.660277 2.722720 2.763465 2.958593 2.681890 2.673488 2.804618 3.009362 3.202384 3.705121 3.680283 5.104784 5.111142 5.256084 5.293317 57.402031 57.402702 57.403108 57.401085 57.399373 57.400915 57.392879 57.399799 57.384882 57.395300 80.073706 80.076039 105.846002 105.844851 105.841052 105.840497 7.940920379393D+02 PT2049.800S Sat Oct 7 21:50:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.187662 -0.199230 -0.185178 -0.189872 -0.392868 -0.397410 0.102345 -0.601588 -0.555457 0.169365 0.191025 0.288023 -0.028870 0.167345 -0.808327 -0.629338 0.271907 0.283963 0.255681 0.236741 0.360421 0.358050 0.284453 0.248048 0.258545 0.247389 0.226040 0.226460 0.00000 -14.07217 -10.07115 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77855 -18.77523 -18.77521 -18.77453 -14.07259 -14.07217 -10.07115 -10.04388 -10.04378 -10.01164 -9.96967 -9.93768 -9.92956 -9.92290 -9.91408 -9.90999 -1.01365 -0.98745 -0.98596 -0.97253 -0.89935 -0.86338 -0.78581 -0.72362 -0.70408 -0.65784 -0.64059 -0.61949 -0.61446 -0.54705 -0.53928 -0.51064 -0.49292 -0.46962 -0.46332 -0.43754 -0.42911 -0.42713 -0.41004 -0.40545 -0.40329 -0.39102 -0.38892 -0.38518 -0.37770 -0.37279 -0.35426 -0.35013 -0.34367 -0.33194 -0.32291 -0.31902 -0.27105 -0.26635 -0.26332 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85914 0.97567 0.85898 1.08703 1.24261 1.04472 0.35620 0.42665 0.23750 1.13252 0.85913 0.97425 0.86567 1.11294 1.11008 1.15204 0.38106 0.34550 0.29496 1.13255 0.85914 0.97490 0.88668 1.29387 1.08133 0.98928 0.40536 0.25634 0.34592 1.13254 0.85916 0.97818 0.85037 1.03599 1.07219 1.26595 0.31618 0.29308 0.41930 1.15917 0.83105 0.83261 0.71791 1.08229 1.04490 1.00121 0.29187 0.23975 0.16208 1.15917 0.83104 0.83165 0.72433 1.08781 1.02883 1.01065 0.31078 0.16268 0.22119 1.17432 0.81387 0.72596 0.56068 0.88376 0.86784 0.85125 0.03353 0.02508 -0.03644 1.17423 0.81409 0.72297 0.70688 0.83527 0.91683 0.94251 0.07151 0.16670 0.23874 1.17430 0.81406 0.72427 0.70252 0.89789 0.84942 0.91326 0.19733 0.08178 0.18435 1.17456 0.81391 0.79198 0.25593 0.76575 0.84533 0.85655 0.10326 0.12927 0.08479 1.17457 0.81393 0.79221 0.26755 0.76633 0.79195 0.90882 0.11336 0.07725 0.10516 1.17471 0.81389 0.79942 0.33676 0.93107 0.82744 0.66747 -0.01693 0.03936 0.12369 1.17447 0.81410 0.76108 0.45303 0.74861 0.88919 0.93775 0.21626 -0.03391 0.06993 1.17446 0.81444 0.79714 0.12351 0.81717 0.84142 0.84420 0.11275 0.11238 0.19876 1.17418 0.81428 0.72555 0.73243 0.86871 0.94591 0.92958 0.14180 0.23549 0.21459 1.17446 0.81425 0.75530 0.60510 0.74776 0.93069 0.92660 0.27290 0.16194 0.20481 0.50218 0.22773 0.50185 0.20983 0.50918 0.23764 0.50961 0.25783 0.48037 0.15327 0.48043 0.15549 0.51200 0.22399 0.50225 0.25425 0.50480 0.23561 0.50245 0.25415 0.51212 0.26373 0.51252 0.26708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.221021 -0.228155 -0.225355 -0.222935 -0.362834 -0.368135 0.100149 -0.589730 -0.539192 0.178671 0.188863 0.303114 -0.030506 0.163761 -0.782515 -0.593821 0.270095 0.288315 0.253183 0.232562 0.366360 0.364079 0.264015 0.243507 0.259588 0.243400 0.224143 0.220395 0.00000 -5.41167687e-01 1.34918231e+00 -4.87885964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3755 3.4293 -1.2401 3.8974 -88.0526 -99.3321 -99.9346 0.4959 -1.0703 -0.4436 7.7205 -3.5590 -4.1615 0.4959 -1.0703 -0.4436 -51.6112 39.9261 8.3618 -17.1468 23.4287 -4.0568 17.7892 -1.6268 -24.0988 11.1935 -1565.5982 -1861.5189 -822.5647 161.5177 -38.3893 157.2760 172.6557 -3.5509 38.8857 -707.2034 -380.5532 -430.4135 73.9493 -42.7396 11.9233 0 -797.7135461 3.696E-9 9.764E-5 5.7400296,-2.6460344,-3.0939953,0.3686911,-0.795737,-0.3297924 C01 [X(C10H12N2O4)] -0.5411677 1.3491823 -0.487886 @ -0.000091869 -0.000070559 0.000050211 0.000010691 -0.000018686 0.000015464 -0.000122649 0.000193936 0.000058225 -0.000026989 0.000117571 -0.000076433 -0.000039550 -0.000161997 -0.000161933 0.000124220 -0.000023907 0.000151809 0.000021345 0.000124410 -0.000038440 -0.000066598 -0.000019437 0.000120904 -0.000103523 -0.000107933 0.000097849 0.000207452 0.000295288 -0.000050590 -0.000065081 0.000085012 -0.000104155 -0.000004807 -0.000330584 -0.000375338 0.000029050 0.000058690 0.000023613 0.000006655 -0.000128458 0.000175725 0.000019980 0.000045885 0.000131952 -0.000033871 0.000017612 -0.000053781 0.000023781 -0.000020128 0.000025767 0.000042330 0.000074900 0.000040849 0.000002828 -0.000024930 -0.000030479 0.000030398 0.000013459 -0.000028896 0.000006565 -0.000020037 0.000008806 -0.000011247 -0.000025030 -0.000004798 -0.000023696 -0.000009842 -0.000077711 0.000042662 -0.000030642 0.000049640 0.000022678 0.000058005 -0.000010566 -0.000027141 -0.000040712 -0.000003831 0.000007377 -0.000075190 -0.000070603 0.000019009 0.000023305 0.000136740 212.11799999999988 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000179354 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7145.inp" -scrdir="/scratch/" chk=000179354-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000391 0.000110 0.143805 0.027963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.941900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.7681310441 184 432 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828025 0.000000 3.391739 3.356698 0.000000 4.647039 4.642718 4.615454 0.000000 2.313718 4.093801 3.355200 2.337162 0.000000 4.093624 2.312342 3.361670 2.337502 2.363203 0.000000 2.454044 2.458950 2.755899 4.223544 2.508039 2.503956 0.000000 2.886174 2.897121 2.426474 5.509803 3.712414 3.719116 1.543323 0.000000 3.114730 3.189874 4.335273 4.965240 3.353715 3.367145 1.590366 2.572282 0.000000 1.258560 3.748374 2.849614 3.649692 1.402547 2.839120 1.539847 2.511135 2.495952 0.000000 3.745877 1.259201 2.836971 3.651641 2.841314 1.404597 1.537023 2.515278 2.532969 2.580013 0.000000 3.339549 3.329401 1.262975 5.527813 3.946236 3.957771 2.540131 1.529425 3.943313 3.010225 3.009293 0.000000 4.479934 3.155265 5.093930 6.098698 4.745238 4.169933 2.609783 3.043395 1.514577 3.884391 3.097448 4.486081 0.000000 3.634546 3.632169 3.639336 1.255425 1.405547 1.405625 2.969462 4.269863 3.808751 2.514922 2.517047 4.408905 4.962895 0.000000 4.469444 4.476039 2.436103 6.979840 5.400866 5.420504 3.941168 2.601269 5.172658 4.407568 4.416050 1.515430 5.480108 5.899042 0.000000 5.197511 4.374327 6.088870 7.385027 5.873079 5.514132 3.716708 3.790525 2.532755 4.870049 4.403057 5.284558 1.356505 6.241417 6.028532 0.000000 2.612919 3.946443 3.144043 6.161400 4.098844 4.591320 2.179144 1.106328 2.780168 2.727785 3.476926 2.163363 3.317253 4.929265 2.852801 3.739760 0.000000 3.929411 2.644768 3.143880 6.173462 4.592746 4.117943 2.180363 1.105180 2.800228 3.474522 2.744570 2.164557 2.676431 4.940292 2.859289 3.302524 1.780650 0.000000 2.746471 4.194189 4.733785 5.553336 3.639790 4.243545 2.187835 2.838567 1.105692 2.598897 3.470796 4.230791 2.160780 4.420420 5.330890 2.651030 2.599379 3.221361 0.000000 3.505640 3.495331 4.881214 4.411208 3.145361 3.111663 2.201364 3.514489 1.109630 2.740505 2.720279 4.732678 2.159118 3.406942 6.077084 3.205427 3.798424 3.789019 1.784083 0.000000 2.516029 5.110923 3.993546 2.530935 1.025110 3.278799 3.434328 4.523306 4.171795 2.079257 3.862509 4.647631 5.628755 2.065665 6.017297 6.681863 4.754861 5.478761 4.266543 3.907169 0.000000 5.111428 2.509709 3.994751 2.530741 3.278001 1.025224 3.429602 4.530722 4.195518 3.860136 2.079306 4.658545 4.778016 2.065047 6.041112 6.133339 5.479615 4.777218 5.149219 3.867403 4.103322 0.000000 5.147262 2.530531 5.136358 6.010550 5.019959 3.899259 2.925430 3.388193 2.234302 4.345727 2.840544 4.637733 1.098649 4.937912 5.638064 2.126459 3.943645 2.837223 3.126874 2.623174 5.981644 4.297786 0.000000 4.339560 5.258662 3.153877 7.539030 5.712958 6.092987 4.284129 2.875410 5.344459 4.579564 5.071375 2.163676 5.703652 6.430609 1.106645 6.065181 2.682931 3.231010 5.273982 6.310614 6.228137 6.819230 6.050758 0.000000 5.067896 5.050474 2.573337 7.172634 5.795614 5.810397 4.701148 3.532887 6.066863 4.990193 4.988281 2.161034 6.453516 6.210483 1.100495 7.082358 3.849708 3.848967 6.265181 6.891721 6.328958 6.343964 6.535104 1.801318 0.000000 5.238223 4.370625 3.165433 7.563673 6.085709 5.755218 4.283392 2.864937 5.348143 5.062910 4.605352 2.164726 5.344498 6.451062 1.106413 5.787823 3.204154 2.679124 5.597013 6.302031 6.806487 6.281357 5.386235 1.777750 1.802348 0.000000 6.250089 4.818953 6.834347 8.225000 6.851207 6.239174 4.617383 4.563942 3.532404 5.878040 5.094119 5.982802 2.142021 7.101426 6.588014 1.095780 4.583287 3.867500 3.744569 4.129874 7.699314 6.741206 2.470546 6.667432 7.638390 6.177388 0.000000 4.986530 5.177887 6.395974 7.752110 6.015604 6.073811 4.029624 4.031519 2.795911 4.919199 5.010815 5.541890 2.148708 6.602913 6.220941 1.097778 3.676680 3.747337 2.452105 3.493747 6.707964 6.803811 3.115930 6.066196 7.298576 6.089600 1.868103 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,5,6,3,1,2,4/E:(7,8)(11,12)(14,15)/CRV:1.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNCCCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s5s7;s2s6s7;s3s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6107702 0.4821706 0.3853427 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6755 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.95D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.243395534246 -796.747039701443 0.496355832803 -797.390981135924 -0.643941434480 -797.698208666573 -0.307227530649 -797.694189047537 0.004019619035 -797.704687515267 -0.010498467730 -797.713330155893 -0.008642640625 -797.713372723113 -0.000042567220 -797.713376948098 -0.000004224985 -797.713562878078 -0.000185929980 -797.713561979301 0.000000898777 -797.713563265830 -0.000001286529 -797.713563265518 0.000000000312 -797.713563299086 -0.000000033568 -797.713563302068 -0.000000002982 -797.713563302247 -0.000000000179 -797.713563302290 -0.000000000043 -797.713563302255 0.000000000034 -797.713563302 18 7.940918370900e+02 -4.158073158407e+03 1.419499626971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.24D+02 9.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.75D+02 2.90D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.28D-01 1.16D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 6.28D-04 3.62D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 1.95D-07 3.91D-05. 10 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 8.21D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.73D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.019 1.455 110.275 -4.389 3.733 114.691 340.203 -0.360 159.741 -17.164 15.166 231.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633.400S Sat Oct 7 21:57:41 2017 -18.77856 -18.77523 -18.77522 -18.77454 -14.07258 -14.07218 -10.07116 -10.04388 -10.04379 -10.01164 -9.96966 -9.93769 -9.92956 -9.92291 -9.91408 -9.91000 -1.01366 -0.98745 -0.98596 -0.97254 -0.89936 -0.86338 -0.78581 -0.72362 -0.70408 -0.65784 -0.64060 -0.61950 -0.61447 -0.54705 -0.53928 -0.51065 -0.49292 -0.46962 -0.46333 -0.43755 -0.42911 -0.42713 -0.41005 -0.40545 -0.40329 -0.39102 -0.38892 -0.38518 -0.37770 -0.37279 -0.35426 -0.35013 -0.34367 -0.33194 -0.32291 -0.31902 -0.27106 -0.26635 -0.26332 -0.25432 -0.24429 -0.22731 -0.22461 -0.09642 -0.08348 -0.06209 -0.04195 -0.00482 0.04256 0.06381 0.06800 0.08517 0.09034 0.10163 0.10543 0.10683 0.11868 0.12274 0.13253 0.13627 0.14529 0.14945 0.15142 0.15643 0.16707 0.17031 0.18953 0.19264 0.20653 0.21020 0.22377 0.23452 0.24949 0.25802 0.26353 0.27518 0.28803 0.29162 0.29311 0.29834 0.30228 0.30683 0.31866 0.33135 0.33902 0.34962 0.36722 0.38011 0.39246 0.39864 0.40666 0.41555 0.42691 0.43742 0.45149 0.46594 0.47230 0.48012 0.48951 0.49279 0.51604 0.52961 0.53662 0.54840 0.55560 0.56064 0.56651 0.59345 0.62390 0.64242 0.68519 0.69735 0.72400 0.73838 0.76400 0.77985 0.80266 0.80885 0.82788 0.83429 0.84055 0.84670 0.85715 0.86345 0.87739 0.88114 0.90304 0.92550 0.94428 0.96490 0.98863 0.98932 1.01183 1.04416 1.06106 1.08469 1.09914 1.12638 1.15107 1.17643 1.18178 1.18837 1.23666 1.27581 1.34909 1.39828 1.41170 1.48762 1.62155 1.65602 1.73963 1.75806 22.30393 22.37030 22.43188 22.45980 22.47774 22.59660 22.60955 22.63784 22.66244 22.68400 31.44171 31.46023 41.50537 41.50833 41.55448 41.56206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.220985 -0.228143 -0.225376 -0.222913 -0.362854 -0.368133 0.100274 -0.589863 -0.539283 0.178594 0.188861 0.303171 -0.030528 0.163698 -0.782532 -0.593773 0.270105 0.288356 0.253188 0.232583 0.366355 0.364108 0.264046 0.243504 0.259602 0.243401 0.224130 0.220410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.220985 -0.228143 -0.225376 -0.222913 0.003501 -0.004025 0.100274 -0.031402 -0.053512 0.178594 0.188861 0.303171 0.233517 0.163698 -0.036025 -0.149233 0.00000 -1.49230707e+00 -2.49507008e-01 2.49118596e-01 1.71019047e+02 1.45531668e+00 1.10275205e+02 -4.38874291e+00 3.73275703e+00 1.14691020e+02 -23.2655 0.0003 0.0004 0.0006 4.3940 8.7338 15.2942 41.2289 69.4608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6207 41.2241 69.4351 75.8582 85.2823 95.9416 122.4499 148.3208 157.5708 172.9456 209.8217 259.1389 270.0410 291.9263 352.8058 361.6163 379.3831 439.5487 450.2832 476.7263 488.4632 566.7679 598.7566 618.1830 634.8980 649.5025 684.5265 729.6693 755.6555 771.5489 789.5420 799.4984 832.7152 901.7394 924.7100 956.3401 957.2843 959.6586 991.7653 1008.3360 1017.8367 1063.7576 1108.9979 1157.8277 1191.9477 1202.0015 1226.8404 1272.5499 1296.8265 1312.9315 1325.0923 1333.4761 1368.1990 1372.8619 1378.3126 1378.7100 1403.8625 1429.1192 1442.3960 1452.9285 1462.4359 1613.6623 1622.2361 1649.5926 1656.6217 1678.9456 2969.5957 2983.4192 3009.9203 3047.7966 3063.3896 3071.3131 3086.2353 3117.6082 3126.2350 3196.4418 3522.5722 3524.5407 1.6573 8.5976 3.7355 3.6286 2.7986 2.0779 5.2418 4.1269 5.7020 6.8824 3.7798 2.7366 4.4125 3.3127 3.1650 8.4756 6.9693 2.6964 2.1208 4.4113 8.1237 4.0129 4.4968 2.6332 3.0097 2.7022 2.5939 3.5047 1.8377 4.1948 1.8904 2.1260 2.8627 1.6858 2.6365 1.4756 1.4891 1.7999 3.4625 1.2748 3.0075 2.0052 2.6569 2.7955 2.2401 2.4900 1.4302 1.7364 1.2935 1.4613 2.5698 2.2735 8.8144 1.2661 1.8652 1.7098 1.1125 1.1796 1.0814 1.0495 1.1005 6.8139 7.2770 8.3185 4.7313 5.3674 1.0624 1.0377 1.0602 1.0987 1.0970 1.0980 1.0609 1.0939 1.0999 1.1142 1.0758 1.0779 0.0005 0.0086 0.0106 0.0123 0.0120 0.0113 0.0463 0.0535 0.0834 0.1213 0.0980 0.1083 0.1896 0.1663 0.2321 0.6530 0.5910 0.3069 0.2534 0.5907 1.1420 0.7595 0.9499 0.5929 0.7148 0.6716 0.7161 1.0994 0.6183 1.4713 0.6943 0.8007 1.1695 0.8076 1.3283 0.7952 0.8040 0.9767 2.0066 0.7637 1.8357 1.3369 1.9253 2.2080 1.8751 2.1196 1.2683 1.6568 1.2817 1.4841 2.6585 2.3819 9.7216 1.4060 2.0877 1.9149 1.2919 1.4194 1.3256 1.3053 1.3868 10.4538 11.2831 13.3368 7.6503 8.9143 5.5198 5.4421 5.6589 6.0133 6.0656 6.1023 5.9534 6.2643 6.3336 6.7073 7.8654 7.8895 2.3943 0.9421 1.7556 1.0434 0.2420 1.4606 0.2718 2.0293 0.2261 14.4612 0.7401 4.0951 12.8232 6.1098 6.6891 22.6082 4.4192 4.9067 0.7588 38.1118 17.4394 17.7966 1.4251 5.3028 3.1249 1.6093 36.7577 17.7750 7.3670 8.2690 201.9567 1.1366 0.1697 6.2575 4.8743 55.4940 32.5097 6.3112 0.9445 30.7157 4.8390 5.9711 16.2998 7.9574 61.3157 22.9692 27.7010 34.6644 16.6155 30.4017 153.7363 193.9039 209.9728 61.3503 9.2384 4.9389 72.4913 3.2607 31.3843 24.9173 15.2103 328.7751 101.9992 65.3235 4.0887 643.7363 16.3766 1.5547 7.3396 6.9556 3.7710 3.3127 8.1093 3.4145 10.1108 18.8969 86.1736 51.1251 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.04 0.03 -0.02 0.06 0.02 0.01 0.02 0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.02 0.01 0.01 0.05 0.00 0.00 0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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