Gaussian 09 GINC-KIMIK2035 CBGUSER 000260711 EM64L-G09RevD.01 19-Feb-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 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27902.inp" -scrdir="/scratch/" chk=000260711.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 000260711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 3 4 5 6 4 7 10 11 12 8 13 14 9 15 16 17 18 19 20 21 22 1.1566 1.5537 1.5189 1.5217 1.5241 1.5246 1.4353 1.1043 1.0881 1.0894 1.5263 1.1094 1.1104 1.5261 1.1092 1.1096 1.1016 1.0962 1.0957 1.0959 1.1022 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 7 2 2 3 3 11 2 2 2 8 8 13 2 2 2 9 9 15 5 5 5 17 17 18 6 6 6 20 20 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 6 5 6 6 7 10 7 10 10 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 118.4534 115.5769 118.7512 118.7106 114.7655 121.3241 117.6657 119.9429 117.8362 111.7675 120.1985 119.4719 118.7373 119.2624 110.3158 112.4324 109.4917 110.7473 109.96 108.9323 105.014 112.5793 110.504 109.3529 109.1739 109.7934 105.1731 111.39 111.5449 111.1269 107.2275 107.7263 107.6207 111.6883 111.1666 111.2414 107.1407 107.719 107.6771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 1 1 7 7 3 3 14 14 -1 -2 180.8463 estimate D2E/DX2|estimate D2E/DX2 179.6167 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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 10 7 10 11 12 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 11 12 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -0.0751 -144.0936 141.8858 -2.1327 143.6593 1.4446 -4.0443 -146.259 -138.8571 98.603 -16.7341 -70.0455 167.4147 52.0776 78.8852 -43.6546 -158.9917 134.725 12.3629 -102.9474 67.0395 -55.3225 -170.6329 -81.9046 155.7334 40.423 -138.476 1.087 3.5354 143.0984 -57.1143 62.6622 -177.2409 65.161 -175.0625 -54.9655 179.7399 -60.4836 59.6134 -61.691 57.9203 177.9111 61.4176 -178.9712 -58.9803 176.2301 -64.1586 55.8322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3159 LenP2D= 11547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00228 0.00379 0.00488 0.02060 0.02174 0.02957 0.03105 0.03259 0.03764 0.03963 0.04285 0.04823 0.04939 0.05361 0.05501 0.05607 0.05626 0.06763 0.07808 0.08770 0.08880 0.09189 0.11002 0.11623 0.12482 0.12639 0.15542 0.15938 0.16033 0.16040 0.16104 0.16403 0.17782 0.18552 0.20578 0.21258 0.22984 0.25599 0.26417 0.28721 0.29835 0.30142 0.30434 0.32308 0.32624 0.32680 0.32843 0.33245 0.33269 0.33472 0.34150 0.34207 0.34263 0.34376 0.34965 0.35038 0.36995 0.40439 1.25203 RFO step: Lambda=-7.57505446D-08. 1 2 3 0.00155201 0.00000139 0.00000000 0.00000102 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.26094 2.96699 2.88680 2.90967 2.90603 2.93088 2.72619 2.07111 2.06913 2.06726 2.92500 2.09411 2.09194 2.92055 2.09630 2.09547 2.08445 2.08852 2.08897 2.08925 2.08649 2.08876 2.06488 1.97637 2.06998 2.04696 2.04117 2.11865 2.02359 2.09184 2.03443 1.98577 2.07917 2.06863 2.03486 2.03583 1.99667 2.00432 1.89099 1.91224 1.91249 1.88900 1.84856 2.00555 1.89924 1.89591 1.89549 1.90698 1.85482 1.95973 1.93764 1.92428 1.87862 1.88306 1.87752 1.94289 1.94954 1.92536 1.88466 1.88379 1.87489 3.13356 3.13880 0.00687 -2.52895 2.49095 -0.04486 2.54409 -0.02604 -0.06595 -2.63609 -2.23023 1.90874 -0.10039 -1.01888 3.12008 1.11095 1.59290 -0.55132 -2.56045 2.70238 0.57315 -1.43914 1.53164 -0.59759 -2.60987 -1.08723 3.06672 1.05444 -2.42650 0.02000 0.08280 2.52930 -1.05454 1.04940 3.12834 1.07809 -3.10114 -1.02221 3.08627 -1.09297 0.98596 -0.96113 1.14719 -3.05200 1.17013 -3.00474 -0.92074 -3.09684 -0.98852 1.09548 0.00006 -0.00002 0.00002 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00008 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00006 0.00003 -0.00008 -0.00005 -0.00010 0.00004 -0.00005 0.00001 0.00006 -0.00007 0.00008 0.00001 0.00005 -0.00004 0.00005 -0.00007 0.00005 -0.00010 0.00009 -0.00002 -0.00010 0.00001 0.00007 -0.00005 0.00005 0.00003 -0.00012 0.00009 0.00002 0.00002 -0.00002 0.00000 -0.00009 0.00006 0.00003 -0.00005 0.00003 0.00002 -0.00016 -0.00018 0.00002 -0.00001 0.00014 0.00011 -0.00013 -0.00008 0.00009 0.00014 0.00083 0.00099 0.00103 0.00089 0.00105 0.00108 0.00066 0.00082 0.00085 0.00032 0.00044 0.00037 0.00030 0.00043 0.00035 0.00049 0.00062 0.00054 -0.00019 -0.00018 -0.00013 -0.00013 0.00067 0.00068 0.00076 0.00053 0.00054 0.00062 0.00051 0.00052 0.00060 -0.00072 -0.00080 -0.00072 -0.00081 -0.00090 -0.00081 -0.00078 -0.00086 -0.00078 0.00003 0.00006 0.00008 0.00007 -0.00005 0.00015 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00012 -0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00003 -0.00005 -0.00001 -0.00026 0.00018 0.00016 -0.00027 0.00011 -0.00016 0.00009 -0.00020 -0.00005 0.00019 -0.00015 0.00020 -0.00034 0.00009 0.00011 0.00018 -0.00009 -0.00019 -0.00010 0.00017 0.00002 -0.00031 -0.00004 0.00018 -0.00015 0.00027 0.00008 -0.00002 0.00012 -0.00004 0.00000 -0.00009 0.00003 -0.00027 0.00014 0.00005 -0.00007 0.00012 0.00003 0.00013 0.00006 0.00049 0.00020 0.00058 0.00029 0.00073 0.00039 0.00072 0.00038 0.00004 0.00011 0.00024 0.00003 0.00010 0.00023 -0.00007 0.00000 0.00014 -0.00265 -0.00220 -0.00237 -0.00268 -0.00224 -0.00241 -0.00272 -0.00227 -0.00244 -0.00015 -0.00030 -0.00017 -0.00032 -0.00063 -0.00056 -0.00047 -0.00069 -0.00062 -0.00053 -0.00063 -0.00056 -0.00047 0.00044 0.00026 0.00043 0.00006 -0.00012 0.00004 0.00021 0.00004 0.00020 0.00002 0.00003 0.00007 0.00015 0.00000 0.00015 -0.00003 -0.00005 0.00002 -0.00002 -0.00005 0.00001 -0.00004 0.00016 0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00004 -0.00006 -0.00002 -0.00017 0.00024 0.00019 -0.00035 0.00005 -0.00026 0.00013 -0.00024 -0.00004 0.00025 -0.00021 0.00028 -0.00033 0.00014 0.00007 0.00023 -0.00016 -0.00015 -0.00020 0.00027 0.00000 -0.00042 -0.00003 0.00025 -0.00020 0.00032 0.00011 -0.00014 0.00021 -0.00002 0.00002 -0.00011 0.00004 -0.00035 0.00020 0.00007 -0.00012 0.00016 0.00005 -0.00002 -0.00012 0.00051 0.00019 0.00071 0.00040 0.00060 0.00031 0.00081 0.00052 0.00087 0.00110 0.00126 0.00092 0.00115 0.00132 0.00059 0.00082 0.00099 -0.00233 -0.00176 -0.00201 -0.00238 -0.00181 -0.00206 -0.00222 -0.00165 -0.00190 -0.00034 -0.00048 -0.00031 -0.00044 0.00004 0.00012 0.00029 -0.00016 -0.00008 0.00009 -0.00012 -0.00004 0.00012 -0.00028 -0.00054 -0.00029 -0.00076 -0.00102 -0.00077 -0.00057 -0.00082 -0.00058 2.26096 2.96702 2.88686 2.90982 2.90602 2.93103 2.72617 2.07107 2.06915 2.06724 2.92495 2.09412 2.09189 2.92071 2.09630 2.09541 2.08452 2.08851 2.08897 2.08929 2.08643 2.08874 2.06471 1.97661 2.07016 2.04661 2.04122 2.11839 2.02372 2.09159 2.03439 1.98602 2.07896 2.06891 2.03452 2.03598 1.99674 2.00455 1.89083 1.91209 1.91229 1.88927 1.84856 2.00514 1.89921 1.89616 1.89528 1.90731 1.85493 1.95959 1.93785 1.92427 1.87865 1.88295 1.87756 1.94254 1.94974 1.92544 1.88454 1.88395 1.87494 3.13353 3.13869 0.00738 -2.52875 2.49166 -0.04447 2.54469 -0.02573 -0.06514 -2.63556 -2.22936 1.90983 -0.09913 -1.01796 3.12123 1.11227 1.59349 -0.55050 -2.55946 2.70005 0.57139 -1.44114 1.52926 -0.59940 -2.61193 -1.08946 3.06507 1.05254 -2.42684 0.01952 0.08249 2.52886 -1.05450 1.04953 3.12863 1.07793 -3.10122 -1.02212 3.08614 -1.09302 0.98609 -0.96141 1.14665 -3.05229 1.16937 -3.00576 -0.92151 -3.09741 -0.98935 1.09490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.007015 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.982950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 3 4 5 6 4 7 10 11 12 8 13 14 9 15 16 17 18 19 20 21 22 1.1964 1.5701 1.5276 1.5397 1.5378 1.551 1.4426 1.096 1.0949 1.0939 1.5478 1.1082 1.107 1.5455 1.1093 1.1089 1.103 1.1052 1.1054 1.1056 1.1041 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 5 2 2 4 4 7 2 2 3 3 11 2 2 2 8 8 13 2 2 2 9 9 15 5 5 5 17 17 18 6 6 6 20 20 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 6 5 6 6 7 10 7 10 10 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 118.3089 113.2379 118.601 117.2822 116.9502 121.3898 115.9433 119.8536 116.5643 113.776 119.1277 118.524 116.5888 116.6447 114.4008 114.8392 108.3458 109.5633 109.5777 108.2318 105.9148 114.9098 108.8183 108.6275 108.6035 109.2621 106.2736 112.2845 111.0185 110.2533 107.6372 107.8915 107.5739 111.3196 111.7004 110.3153 107.983 107.9335 107.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 1 7 3 14 -1 179.5396 -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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 11 12 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 11 12 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 0.3935 -144.8979 142.7209 -2.5705 145.7655 -1.4921 -3.7789 -151.0366 -127.7825 109.3626 -5.7519 -58.3777 178.7674 63.6529 91.2665 -31.5884 -146.7029 154.8349 32.8389 -82.4564 87.7567 -34.2394 -149.5347 -62.2939 175.7101 60.4147 -139.0282 1.1458 4.7442 144.9183 -60.4209 60.1264 179.2405 61.7702 -177.6825 -58.5684 176.83 -62.6227 56.4914 -55.0687 65.7289 -174.8666 67.0435 -172.1589 -52.7544 -177.4359 -56.6383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655301 0.000000 2.591874 1.553675 0.000000 3.609053 1.518895 1.524598 0.000000 3.741850 1.521712 2.642418 2.616519 0.000000 4.926946 1.524071 2.604085 2.618001 2.565433 0.000000 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0.04504 0.05924 -0.11908 -0.02276 0.01641 -0.01080 -0.04048 0.04008 0.13750 -0.12341 0.11672 0.07888 0.16387 0.07618 0.07381 0.14617 0.41220 -0.66108 0.12783 -0.40154 0.52749 0.33582 0.01866 0.94663 0.47420 0.04319 -0.08616 0.12369 0.01117 -0.01490 -0.01861 -0.01212 0.01055 0.00064 -0.00040 0.00558 0.00069 -0.00005 -0.00015 -0.00014 -0.00029 -0.00007 -0.00009 0.00014 0.00496 -0.00168 0.00305 -0.00280 0.01341 0.00922 0.01867 0.01899 -0.01472 0.01658 -0.01228 -0.04637 0.07111 0.00121 -0.00460 -0.01692 -0.03428 0.13010 0.02154 0.07174 0.06591 0.03343 0.01074 0.02318 0.09847 0.00591 -0.01244 0.01546 0.00875 -0.35624 -0.40847 0.13901 0.50293 -0.12111 0.60136 -0.19082 -0.44828 -0.42857 0.30829 -0.45550 -0.58841 0.27361 0.05172 -0.24069 -0.80835 -0.28418 1.31978 0.14632 0.33538 -0.68656 0.26845 -0.18297 -0.46148 -0.66759 -0.14442 -0.30788 -0.01482 -0.25210 -0.25170 0.36767 -0.39573 -0.38598 -0.20833 -0.60370 -0.13363 -0.39680 -0.09768 0.00254 0.21088 1.23179 -0.12420 -0.72806 -0.17096 0.20766 -0.39661 0.42086 0.12543 0.08016 0.43620 0.37021 -0.33147 -1.07996 -0.47442 -0.08876 -0.14636 0.17353 0.09561 -0.39764 -0.69033 1.49345 -0.67618 1.15715 -0.33299 -0.29841 -0.06597 -2.40059 -2.23665 0.20059 0.25603 0.61112 -0.01029 0.06611 0.15242 0.06426 -0.09996 0.00912 0.00697 -0.12316 0.00486 -0.00002 -0.00010 -0.00011 -0.00011 -0.00011 -0.00019 0.00001 -0.00039 -0.00013 0.00256 0.00700 0.04798 -0.05604 0.05402 0.06310 -0.07857 0.02948 0.02634 0.05444 0.04061 0.07390 -0.09066 0.07229 0.13046 -0.12119 0.00024 0.04050 0.10665 -0.07498 -0.00035 0.00773 -0.08627 0.01841 -0.04142 -0.01924 -0.01057 -0.01020 0.00534 0.01806 0.00334 -0.03331 -0.04046 -0.02377 0.02141 -0.00592 0.01148 0.08328 -0.04035 0.02670 -0.06735 -0.03634 -0.01378 0.02649 -0.02441 0.08075 -0.04162 -0.03334 -0.03321 0.02518 0.02428 0.05347 -0.00316 0.08937 0.03543 0.04959 0.00042 0.01702 0.00933 -0.06048 0.00463 -0.02488 0.05241 0.00684 0.00044 -0.01461 -0.04121 0.08674 -0.06219 -0.01090 -0.05519 0.04401 -0.10381 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-0.21290 0.59936 0.35109 0.14260 -1.30875 -0.52237 -0.01695 -0.26620 0.62524 0.74846 1.18526 1.10126 0.15939 -0.55570 -0.61396 -1.88366 0.18558 0.26349 -0.05964 -0.48631 -0.15276 0.26118 0.33046 -0.08736 0.04060 0.06930 0.05934 -0.09864 -0.03367 0.01134 -0.08450 -0.01032 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.16033 0.82969 0.94477 0.72629 1.03385 0.87015 0.84916 0.16886 0.19886 0.22217 1.17432 0.81406 0.74072 0.43216 0.83542 0.88638 0.87249 -0.05772 -0.11148 -0.04341 1.17414 0.81427 0.72733 0.55582 0.83896 0.92803 0.92688 0.03980 0.17464 0.11584 1.17420 0.81434 0.73382 0.62705 0.89469 0.94297 0.85711 0.19472 0.24533 0.08692 1.17426 0.81419 0.72421 0.65908 0.91479 0.85186 0.90793 0.16486 0.07843 0.17590 1.17428 0.81420 0.72583 0.64510 0.86241 0.90623 0.90142 0.06351 0.20395 0.17057 1.17458 0.81369 0.78467 0.29729 0.93005 0.82522 0.79815 0.15039 0.21278 0.20967 1.17421 0.81433 0.72528 0.68479 0.90034 0.91109 0.91028 0.17750 0.19558 0.20295 1.17421 0.81433 0.72500 0.68602 0.88300 0.92806 0.91083 0.15254 0.21980 0.19729 0.50600 0.23020 0.51486 0.24014 0.51291 0.23627 0.51265 0.27820 0.51182 0.26016 0.51525 0.27602 0.51277 0.27446 0.51744 0.27217 0.51476 0.26284 0.51464 0.26184 0.51477 0.26537 0.51641 0.26802 0.51500 0.26416 -4.3330 1.1556 -0.6062 4.5252 -71.9771 -52.7619 -54.5837 1.8384 -2.4514 0.2010 -12.2029 7.0124 5.1905 1.8384 -2.4514 0.2010 -36.2984 7.9556 -0.2126 9.2649 10.1575 -3.7434 6.9089 1.3309 1.8248 2.3682 -1424.9155 -478.0876 -198.6598 8.5606 -37.7348 -8.8187 0.2258 -8.4762 0.5845 -281.8732 -238.5894 -116.6657 5.7284 -1.8321 -7.5237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704041 0.000000 2.639053 1.570062 0.000000 3.666487 1.527627 1.550955 0.000000 3.775898 1.539729 2.669965 2.637494 0.000000 4.971935 1.537803 2.595220 2.617651 2.623329 0.000000 1.196437 2.627894 1.442640 2.591183 3.054185 3.854479 0.000000 4.913839 2.601705 3.856709 3.214014 1.547843 3.503057 4.272239 0.000000 6.280796 2.599120 3.948777 3.464868 3.223660 1.545488 5.189702 3.461013 0.000000 3.242039 2.274179 1.095987 2.264284 3.566752 2.690979 2.134780 4.797162 4.149503 0.000000 4.565843 2.271759 2.263741 1.094937 3.564723 2.796768 3.462246 3.987039 3.451422 2.532458 0.000000 3.601928 2.264154 2.263612 1.093946 2.814500 3.560899 2.773269 3.038076 4.219656 3.145648 1.839910 0.000000 4.326541 2.161681 3.303679 3.548158 1.108154 2.685835 3.673062 2.184795 3.212911 4.008004 4.383486 3.882175 0.000000 2.931198 2.176629 2.679260 2.936609 1.107005 3.486514 2.500208 2.166434 4.289764 3.674538 4.000196 2.872525 1.768113 0.000000 5.206676 2.167014 2.638951 2.706892 3.547764 1.109312 4.031849 4.428518 2.170938 2.333473 2.521415 3.778168 3.724911 4.279193 0.000000 5.062105 2.164208 3.015778 3.482304 2.875942 1.108876 4.052991 3.983548 2.179183 2.992929 3.792900 4.392279 2.529475 3.638010 1.774706 0.000000 5.822848 2.900613 4.363548 3.571950 2.215262 3.335651 5.047710 1.103043 2.819178 5.162292 4.102189 3.586172 2.566593 3.104474 4.268270 3.878997 0.000000 4.838574 2.879970 3.869547 2.926408 2.201002 3.983181 4.229408 1.105196 3.994208 4.864013 3.653539 2.422161 3.109476 2.533573 4.728027 4.653911 1.782385 0.000000 5.306589 3.545205 4.704771 4.223012 2.191445 4.431611 4.873183 1.105436 4.353958 5.680142 5.058403 3.935153 2.516903 2.482166 5.419972 4.735198 1.785468 1.783595 0.000000 6.505613 2.845319 4.128569 3.236909 3.534400 2.203018 5.399820 3.426273 1.105583 4.407683 3.028504 3.857473 3.819040 4.563143 2.572462 3.108338 2.713626 3.681797 4.406176 0.000000 6.478842 2.930694 4.443403 4.002910 2.993273 2.206698 5.496172 3.007464 1.104121 4.817302 4.216009 4.583471 2.768215 4.095063 3.101587 2.519405 2.240478 3.761616 3.701652 1.787496 0.000000 7.145512 3.541237 4.732619 4.368698 4.248003 2.190080 6.030312 4.535777 1.105325 4.717221 4.185093 5.207963 4.087547 5.298751 2.464414 2.538581 3.824587 5.088904 5.376297 1.787908 1.780921 0.000000 2.4531354 1.0759948 0.8822318 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3156 LenP2D= 11491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.38D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.612485575584 -366.658526488729 -0.046040913145 -366.776195088796 -0.117668600067 -366.290702343599 0.485492745197 -366.765430896233 -0.474728552634 -366.827590244380 -0.062159348147 -366.827757239456 -0.000166995076 -366.827808466204 -0.000051226748 -366.827817319221 -0.000008853017 -366.827941062528 -0.000123743307 -366.827941160752 -0.000000098224 -366.827941101238 0.000000059514 -366.827941192318 -0.000000091080 -366.827941194651 -0.000000002332 -366.827941194706 -0.000000000056 -366.827941194712 -0.000000000006 -366.827941195 16 3.652191419448e+02 -1.728744844513e+03 5.576978472354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24077617. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70471679e+00 4.54664207e-01 -2.38499951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.078274977 -0.038166496 0.014316830 0.003396853 0.002075616 0.006366780 0.007703648 0.011220638 0.007003210 -0.007190386 -0.001889807 -0.012145730 0.009569784 -0.004741512 0.003365618 0.001120711 0.007146589 0.004759958 -0.070481061 0.034145158 -0.013182031 -0.007048272 -0.005696198 -0.000079547 -0.009056163 -0.002852209 -0.000206181 -0.003314759 -0.004697434 -0.002000165 -0.002560183 0.006766507 0.001609334 0.004366679 -0.004935379 0.001510371 -0.000608798 0.001512364 -0.000752775 -0.001298533 0.001475943 -0.001089073 0.000074826 -0.000148411 -0.001697971 0.000925885 -0.000778348 -0.001251900 0.001425228 -0.005493845 0.000096793 0.001513838 0.000557333 -0.005808183 0.000474988 -0.006029703 0.001740348 0.000976684 0.002130406 -0.005678071 -0.003362477 0.004764563 0.000458380 -0.004903467 0.003634225 0.002664008 0.078274977 0.015244676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -366.837362283480 -366.837387304782 -0.000025021303 -366.837387247630 0.000000057153 -366.837387346286 -0.000000098656 -366.837387396801 -0.000000050515 -366.837387400111 -0.000000003310 -366.837387400158 -0.000000000047 -366.837387400166 -0.000000000008 -366.837387400 8 3.647937616468e+02 -1.717280720956e+03 5.522413482032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24076551. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 O O O O O O O O O O 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 -14.006871 -9.948745 -9.944246 -9.940333 -9.922335 -9.911599 -9.904756 -9.894172 -9.888850 -0.835230 -0.810741 -0.705243 -0.685973 -0.612070 -0.593912 -0.565356 -0.504419 -0.471618 -0.446858 -0.411387 -0.395390 -0.376215 -0.365895 -0.358460 -0.341670 -0.334342 -0.329715 -0.311514 -0.305750 -0.300466 -0.294289 -0.283188 -0.260577 -0.245116 -0.017238 -0.013013 0.060992 0.073888 0.085411 0.091691 0.101418 0.111437 0.113039 0.117961 0.128889 0.143212 0.152175 0.161368 0.173225 0.176019 0.184577 0.190216 0.198967 0.214392 0.219792 0.233419 0.236618 0.254094 0.265381 0.273788 0.282342 0.297801 0.310580 0.328664 0.333664 0.348729 0.354228 0.372939 0.379404 0.386170 0.397098 0.422929 0.453655 0.460283 0.464894 0.483671 0.493460 0.543955 0.564553 0.574745 0.595306 0.633305 0.635741 0.681711 0.701746 0.834689 0.874580 0.892179 0.933634 0.946799 0.972491 0.998292 1.010901 1.061480 1.075306 1.088602 1.102341 1.116377 1.136885 1.149687 1.178843 1.220371 1.228456 1.303143 1.320969 1.348563 1.412094 22.376884 22.527591 22.563717 22.587651 22.622793 22.652613 22.656527 22.679578 31.495185 22.048044 15.956934 15.949121 15.958815 15.956663 15.958088 15.957882 15.957376 15.957483 1.952925 1.713249 1.386675 1.367869 1.567443 1.354528 1.315224 1.316761 1.127548 1.046899 0.948376 1.037526 1.092129 1.094107 1.110757 1.053024 1.234947 1.207113 1.135114 1.200116 1.527169 1.734962 1.282914 1.398894 1.490208 1.759899 1.724445 1.109108 1.205187 1.255197 1.183098 1.229292 1.085078 1.091315 1.053257 1.264214 1.314411 1.204956 0.952131 1.213706 0.991446 1.054979 1.002216 1.304222 1.053508 1.454054 1.475162 1.141013 1.309687 1.358816 1.261953 1.633808 1.556050 1.356459 1.549182 1.811388 1.348023 1.591065 1.900804 2.293362 2.390480 2.259128 2.300347 2.493142 1.950679 1.790849 1.624637 1.894983 1.740365 1.703705 1.992807 1.777849 1.779651 1.818994 1.837593 2.087163 3.884042 3.124475 2.994232 3.081189 3.295654 3.029642 3.073900 3.038957 2.670384 2.622573 2.582394 2.625846 2.750742 2.601157 2.671350 2.843509 2.706114 2.773143 2.767343 3.017688 3.514062 2.838541 57.429095 57.415353 57.403308 57.398421 57.391410 57.382784 57.376413 57.388569 80.060691 3.647937616468D+02 PT2184.800S 2018-02-19T10:21:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C H H H H H H H H H H H H H -0.004127 0.457046 -0.295707 -0.571147 -0.465524 -0.467487 -0.196481 -0.696349 -0.691089 0.263796 0.245002 0.250817 0.209153 0.228020 0.208729 0.212774 0.210393 0.222398 0.223517 0.219861 0.215567 0.220840 0.00000 -9.91160 -9.90476 -9.89417 -9.88885 -0.83523 -0.81074 -0.70524 -0.68597 -0.61207 -0.59391 -0.56536 -0.50442 -0.47162 -0.44686 -0.41139 -0.39539 -0.37622 -0.36589 -0.35846 -0.34167 -0.33434 -0.32972 -0.31151 -0.30575 -0.30047 -0.29429 -0.28319 -0.26058 -0.24512 -0.01724 -0.01301 0.06099 0.07389 0.08541 0.09169 0.10142 0.11144 0.11304 0.11796 0.12889 0.14321 0.15217 0.16137 0.17322 0.17602 0.18458 0.19022 0.19897 0.21439 0.21979 0.23342 0.23662 0.25409 0.26538 0.27379 0.28234 0.29780 0.31058 0.32866 0.33366 0.34873 0.35423 0.37294 0.37940 0.38617 0.39710 0.42293 0.45365 0.46028 0.46489 0.48367 0.49346 0.54395 0.56455 0.57475 0.59531 0.63331 0.63574 0.68171 0.70175 0.83469 0.87458 0.89218 0.93363 0.94680 0.97249 0.99829 1.01090 1.06148 1.07531 1.08860 1.10234 1.11638 1.13688 1.14969 1.17884 1.22037 1.22846 1.30314 1.32097 1.34856 1.41209 22.37688 22.52759 22.56372 22.58765 22.62279 22.65261 22.65653 22.67958 31.49519 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 O|O|O|O|O|O|O|O|O|O|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 -14.00687 -9.94875 -9.94425 -9.94033 -9.92233 -9.91160 -9.90476 -9.89417 -9.88885 -0.83523 -0.81074 -0.70524 -0.68597 -0.61207 -0.59391 -0.56536 -0.50442 -0.47162 -0.44686 -0.41139 -0.39539 -0.37622 -0.36589 -0.35846 -0.34167 -0.33434 -0.32972 -0.31151 -0.30575 -0.30047 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.16043 0.82964 0.95144 0.75330 0.99318 0.87431 0.84343 0.18211 0.20974 0.23673 1.17438 0.81405 0.74018 0.46390 0.81854 0.88316 0.86835 -0.05306 -0.10177 -0.03401 1.17417 0.81429 0.72689 0.55006 0.83376 0.92796 0.91930 0.02402 0.17008 0.12362 1.17426 0.81431 0.73508 0.63572 0.88272 0.94261 0.84589 0.19465 0.25891 0.08579 1.17428 0.81421 0.72204 0.67855 0.92399 0.84279 0.89764 0.17977 0.08186 0.16192 1.17431 0.81421 0.72624 0.64585 0.85519 0.88932 0.91100 0.05719 0.17954 0.18484 1.17464 0.81374 0.78824 0.32777 0.90532 0.82207 0.78393 0.14882 0.20680 0.21625 1.17425 0.81437 0.72472 0.69361 0.90761 0.90120 0.89465 0.21003 0.18995 0.18473 1.17424 0.81437 0.72329 0.69654 0.86738 0.92050 0.91742 0.14600 0.22304 0.22418 0.50873 0.22423 0.51205 0.24381 0.51136 0.23507 0.51295 0.27672 0.51262 0.25252 0.51522 0.29342 0.51279 0.26893 0.51420 0.25535 0.51181 0.27147 0.51066 0.26897 0.51005 0.27007 0.51273 0.26590 0.51078 0.27103 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 N C C C C C C C C H H H H H H H H H H H H H -0.034309 0.426277 -0.264155 -0.569937 -0.477040 -0.437691 -0.187593 -0.695129 -0.706963 0.267047 0.244146 0.253569 0.210324 0.234855 0.191355 0.218280 0.230452 0.216722 0.220364 0.219871 0.221369 0.218186 0.00000 -1.71804420e+00 5.83574655e-01 -2.56227436e-01 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-0.000021847 -0.000021619 0.000000221 -0.000001676 -0.000004029 0.000021109 0.000012517 0.000000523 -0.000002063 -0.000002577 0.000002124 -0.000008257 -0.000009243 -0.000010269 -0.000001632 0.000000702 -0.000008837 -0.000000019 -0.000009205 -0.000005626 -0.000003239 -0.000006005 0.000023571 -0.000003181 -0.000016598 -0.000003873 0.000015699 -0.000017574 0.000002138 -0.000003725 0.000002614 110.09230000000001 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000260711 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29089.inp" -scrdir="/scratch/" chk=000260711-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 000260711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000427 0.000086 0.080135 0.021512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.296173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 433.4082314745 116 268 116 34 34 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 22 22 22 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704040 0.000000 2.639053 1.570062 0.000000 3.666488 1.527626 1.550955 0.000000 3.775898 1.539729 2.669964 2.637493 0.000000 4.971935 1.537803 2.595221 2.617651 2.623329 0.000000 1.196437 2.627893 1.442639 2.591183 3.054184 3.854478 0.000000 4.913839 2.601705 3.856709 3.214014 1.547843 3.503057 4.272238 0.000000 6.280796 2.599120 3.948777 3.464867 3.223660 1.545488 5.189702 3.461013 0.000000 3.242039 2.274179 1.095987 2.264284 3.566752 2.690978 2.134780 4.797162 4.149503 0.000000 4.565843 2.271759 2.263741 1.094938 3.564723 2.796769 3.462245 3.987039 3.451422 2.532459 0.000000 3.601929 2.264153 2.263612 1.093946 2.814500 3.560899 2.773269 3.038076 4.219656 3.145648 1.839911 0.000000 4.326541 2.161681 3.303679 3.548158 1.108155 2.685835 3.673062 2.184795 3.212911 4.008004 4.383486 3.882175 0.000000 2.931198 2.176628 2.679260 2.936608 1.107004 3.486514 2.500208 2.166433 4.289764 3.674538 4.000196 2.872525 1.768113 0.000000 5.206676 2.167015 2.638952 2.706892 3.547764 1.109313 4.031849 4.428519 2.170938 2.333473 2.521415 3.778168 3.724911 4.279193 0.000000 5.062105 2.164209 3.015778 3.482304 2.875942 1.108876 4.052991 3.983548 2.179183 2.992929 3.792901 4.392279 2.529474 3.638010 1.774707 0.000000 5.822848 2.900613 4.363549 3.571950 2.215262 3.335651 5.047710 1.103043 2.819179 5.162292 4.102190 3.586173 2.566593 3.104474 4.268271 3.878998 0.000000 4.838574 2.879970 3.869548 2.926407 2.201002 3.983181 4.229407 1.105197 3.994209 4.864013 3.653540 2.422161 3.109476 2.533573 4.728027 4.653911 1.782386 0.000000 5.306589 3.545204 4.704771 4.223011 2.191445 4.431611 4.873183 1.105436 4.353959 5.680142 5.058404 3.935153 2.516903 2.482165 5.419973 4.735198 1.785468 1.783595 0.000000 6.505613 2.845319 4.128569 3.236908 3.534399 2.203018 5.399819 3.426273 1.105583 4.407682 3.028503 3.857472 3.819040 4.563143 2.572462 3.108338 2.713626 3.681797 4.406176 0.000000 6.478842 2.930695 4.443403 4.002910 2.993273 2.206698 5.496171 3.007464 1.104122 4.817301 4.216009 4.583471 2.768214 4.095063 3.101587 2.519404 2.240479 3.761617 3.701652 1.787496 0.000000 7.145512 3.541238 4.732619 4.368697 4.248003 2.190080 6.030311 4.535777 1.105325 4.717221 4.185093 5.207962 4.087546 5.298750 2.464414 2.538581 3.824587 5.088903 5.376297 1.787908 1.780920 0.000000 C8H13N 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,6,4,7,3,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22N1CCCCCC2CCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s1s3;s5;s6;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4531355 1.0759949 0.8822318 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= 3240 NPrTT= 16159 LenC2= 3156 LenP2D= 11491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.38D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.633322035555 -366.671099536806 -0.037777501251 -366.766930997089 -0.095831460283 -366.299786001721 0.467144995368 -366.784213443173 -0.484427441451 -366.836938630950 -0.052725187777 -366.837342406048 -0.000403775098 -366.837455052392 -0.000112646344 -366.837473131196 -0.000018078804 -366.837441525606 0.000031605590 -366.837441676682 -0.000000151076 -366.837441603560 0.000000073122 -366.837441701759 -0.000000098199 -366.837441710726 -0.000000008967 -366.837441710863 -0.000000000137 -366.837441710875 -0.000000000013 -366.837441710877 -0.000000000002 -366.837441711 17 3.647935797340e+02 -1.717280475611e+03 5.522412226918e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24076747. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24077642. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.04D-15 1.45D-09 XBig12= 1.37D+02 7.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.04D-15 1.45D-09 XBig12= 1.11D+02 2.00D+00. 66 vectors produced by pass 2 Test12= 4.04D-15 1.45D-09 XBig12= 6.12D-01 1.06D-01. 66 vectors produced by pass 3 Test12= 4.04D-15 1.45D-09 XBig12= 1.69D-04 1.87D-03. 28 vectors produced by pass 4 Test12= 4.04D-15 1.45D-09 XBig12= 1.63D-08 2.77D-05. 3 vectors produced by pass 5 Test12= 4.04D-15 1.45D-09 XBig12= 3.85D-13 5.94D-08. 1 vectors produced by pass 6 Test12= 4.04D-15 1.45D-09 XBig12= 2.50D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.83D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.229 4.225 81.194 -3.775 -1.683 73.167 183.603 18.738 129.057 -13.707 -6.892 124.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.200S 2018-02-19T10:23:41.000+01:00 -14.00687 -9.94876 -9.94425 -9.94034 -9.92234 -9.91160 -9.90476 -9.89417 -9.88885 -0.83523 -0.81075 -0.70524 -0.68598 -0.61207 -0.59391 -0.56536 -0.50442 -0.47162 -0.44686 -0.41139 -0.39539 -0.37622 -0.36590 -0.35846 -0.34167 -0.33434 -0.32972 -0.31151 -0.30575 -0.30047 -0.29429 -0.28319 -0.26058 -0.24512 -0.01724 -0.01302 0.06099 0.07389 0.08541 0.09168 0.10141 0.11144 0.11304 0.11796 0.12888 0.14320 0.15217 0.16137 0.17322 0.17602 0.18458 0.19021 0.19896 0.21439 0.21978 0.23341 0.23661 0.25409 0.26538 0.27378 0.28234 0.29780 0.31056 0.32867 0.33367 0.34872 0.35421 0.37294 0.37940 0.38616 0.39710 0.42291 0.45366 0.46030 0.46490 0.48367 0.49344 0.54393 0.56455 0.57475 0.59528 0.63328 0.63575 0.68169 0.70174 0.83467 0.87457 0.89218 0.93363 0.94679 0.97248 0.99829 1.01089 1.06147 1.07531 1.08860 1.10234 1.11637 1.13688 1.14969 1.17883 1.22037 1.22844 1.30314 1.32096 1.34855 1.41209 22.37688 22.52759 22.56372 22.58765 22.62279 22.65261 22.65652 22.67958 31.49518 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 N C C C C C C C C H H H H H H H H H H H H H -0.034274 0.426046 -0.264218 -0.569710 -0.476905 -0.437890 -0.187623 -0.695061 -0.706916 0.267087 0.244104 0.253563 0.210311 0.234872 0.191381 0.218311 0.230427 0.216725 0.220341 0.219867 0.221366 0.218197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.034274 0.426046 0.002869 -0.072044 -0.031722 -0.028199 -0.187623 -0.027568 -0.047486 0.00000 -1.73293744e+00 -5.00523554e-01 3.23310765e-01 1.09228921e+02 4.22483835e+00 8.11941039e+01 -3.77511206e+00 -1.68289098e+00 7.31670552e+01 -6.2476 -0.0005 0.0003 0.0005 4.7848 20.2680 77.7405 80.1674 124.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.6301 80.1447 124.4306 142.4431 204.0385 222.9914 257.0038 266.4318 311.6337 370.1646 391.4349 417.9163 536.6199 620.7450 665.9951 759.6337 778.7706 796.4864 842.3798 882.0755 917.5021 963.8267 1000.8697 1040.8731 1050.7753 1063.4132 1065.8811 1094.6548 1097.9728 1119.4007 1219.0028 1240.7001 1288.6975 1319.3690 1329.7729 1350.4939 1376.0153 1390.4498 1398.6044 1454.1981 1464.5039 1472.4243 1477.3473 1482.5774 1490.1148 1492.7746 2181.1488 2965.6897 2980.3787 2983.3269 2988.4239 3017.3531 3031.5836 3075.1581 3076.9164 3083.9502 3094.4059 3095.5416 3121.6946 3199.5673 2.3660 2.4775 2.8505 3.0557 1.4427 2.0863 1.6454 1.8588 3.6748 1.9704 2.4227 4.5985 4.4444 4.3135 2.8249 1.3307 1.3598 1.6630 3.0013 1.6547 1.7671 1.8223 1.5800 1.8979 1.9318 1.3749 1.6650 1.5983 1.8932 1.8595 1.6523 1.4859 1.2586 1.5591 1.5120 1.5244 2.0122 1.2153 1.2448 1.1997 1.0667 1.0511 1.0619 1.0684 1.0651 1.0551 12.4633 1.0599 1.0602 1.0363 1.0367 1.1008 1.1005 1.0998 1.0992 1.1003 1.0974 1.0584 1.0878 1.1154 0.0084 0.0094 0.0260 0.0365 0.0354 0.0611 0.0640 0.0777 0.2103 0.1591 0.2187 0.4732 0.7540 0.9793 0.7382 0.4524 0.4859 0.6216 1.2548 0.7586 0.8765 0.9974 0.9325 1.2115 1.2567 0.9161 1.1145 1.1284 1.3447 1.3728 1.4466 1.3476 1.2315 1.5990 1.5753 1.6380 2.2448 1.3843 1.4346 1.4948 1.3479 1.3427 1.3655 1.3836 1.3935 1.3852 34.9344 5.4925 5.5487 5.4343 5.4552 5.9051 5.9591 6.1275 6.1315 6.1656 6.1913 5.9756 6.2457 6.7279 1.4533 1.2445 3.5763 1.6041 0.1878 0.4674 0.2073 0.2236 0.3859 0.2504 0.5380 2.2894 1.5724 0.9048 2.4276 2.0064 12.5661 2.5726 12.5248 1.4257 9.3692 4.1003 8.0154 10.9252 3.7198 12.7956 2.6652 7.5611 8.4996 1.9328 1.0613 0.0815 1.1637 0.3306 2.1447 1.2274 0.8101 6.1898 23.1216 12.4683 1.2422 3.2659 13.9438 13.6877 3.7193 17.5470 55.9794 34.3091 22.9156 26.0789 32.6634 19.3233 10.7967 45.6362 45.7279 51.3990 27.3940 14.0311 3.5736 8.0870 7 6 6 6 6 6 6 6 6 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