Gaussian 09 GINC-KIMIK2131 CBGUSER 000029407 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7494.inp" -scrdir="/scratch/" chk=000029407.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 16 8 15 9 10 5 9 10 6 7 11 17 12 18 11 12 13 14 19 20 14 21 22 16 23 24 25 26 27 1.3609 1.4269 1.2203 1.2202 1.4324 1.3803 1.3805 1.3947 1.3949 1.3949 1.0855 1.3949 1.0856 1.3951 1.3949 1.4702 1.4702 1.086 1.0867 1.3293 1.0771 1.0771 1.5139 1.0955 1.0972 1.0951 1.095 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 9 4 4 6 5 5 11 5 5 12 1 1 11 2 2 4 3 3 4 6 6 8 7 7 8 9 9 14 10 10 13 1 1 1 16 16 23 15 15 15 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 15 9 10 10 6 7 7 11 17 17 12 18 18 11 12 12 4 13 13 4 14 14 8 19 19 8 20 20 14 21 21 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 117.0834 125.207 125.1931 109.5998 120.0185 119.9753 120.0062 119.9973 121.9617 118.027 120.0018 121.9742 118.0023 119.9989 120.0065 119.9945 131.7619 121.3728 106.8339 131.7661 121.3799 106.8219 120.0035 117.6531 122.3293 119.9968 119.6998 120.3022 108.3658 124.4929 127.138 108.3727 124.4911 127.1328 109.0083 109.1776 111.8436 109.7763 107.4156 109.5894 110.6314 110.6102 110.9849 106.8711 108.8324 108.7943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 9 9 10 10 5 5 10 10 5 5 9 9 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 1 1 12 12 1 1 11 11 2 2 4 4 3 3 4 4 9 9 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 15 15 15 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 12 16 23 24 6 7 6 7 2 13 2 13 3 14 3 14 11 17 11 17 12 18 12 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 14 21 14 21 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 27 -30.0037 150.0878 -150.6017 89.4841 -31.9724 -29.9974 150.0616 149.99 -29.951 -2.3116 179.7634 177.6994 -0.2257 -2.3229 179.7755 177.6661 -0.2355 -179.9288 -1.313 0.0122 178.6279 179.9315 -1.7973 -0.0095 178.2617 -0.016 -178.6767 -178.6856 2.6537 0.0105 179.6198 -178.3285 1.2808 -179.8915 -1.2954 0.017 178.6131 179.8942 0.2873 -0.0143 -179.6212 -177.5359 1.8422 0.6514 -179.9705 -177.5094 1.8642 0.6574 -179.969 -0.7893 179.8583 179.8537 0.5013 59.6752 -58.5479 -179.4052 179.2186 60.9955 -59.8618 -61.6906 -179.9137 59.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6231 LenP2D= 20938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00563 0.01260 0.01492 0.01604 0.01778 0.01880 0.01939 0.02081 0.02145 0.02155 0.02156 0.02156 0.02160 0.02164 0.02200 0.02247 0.02398 0.03702 0.04818 0.05305 0.05620 0.05747 0.05800 0.10960 0.13551 0.14675 0.15739 0.15996 0.15999 0.16000 0.16000 0.16034 0.16067 0.16125 0.21522 0.22264 0.22649 0.22728 0.23157 0.24064 0.24966 0.24998 0.25019 0.25291 0.25463 0.28387 0.30716 0.33708 0.33797 0.34072 0.34209 0.34296 0.34412 0.34817 0.35211 0.35328 0.35351 0.35696 0.36349 0.36385 0.37471 0.41206 0.42244 0.42864 0.43794 0.46413 0.46458 0.46732 0.47734 0.47814 0.54541 0.58964 0.93449 0.95289 RFO step: Lambda=-6.71461148D-07. 1 2 3 0.00102563 0.00000112 0.00000000 0.00000097 0.00000059 0.00000059 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 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 2.64694 2.79267 2.37000 2.36958 2.72150 2.70836 2.70883 2.67032 2.68223 2.66639 2.06469 2.65300 2.06443 2.67857 2.67936 2.84623 2.84624 2.06617 2.06703 2.56725 2.05969 2.05964 2.88349 2.09649 2.09659 2.08484 2.08484 2.08843 2.05644 2.18885 2.18801 1.90633 2.09834 2.09552 2.08932 2.10131 2.09629 2.08545 2.09464 2.09850 2.08992 2.17733 2.01572 2.09013 2.20735 2.21814 1.85769 2.20745 2.21826 1.85748 2.09058 2.07484 2.11775 2.10027 2.11149 2.07141 1.90156 2.11940 2.26222 1.90170 2.11938 2.26210 1.86376 1.90857 1.90786 1.94312 1.94322 1.89679 1.93211 1.93095 1.92137 1.89053 1.89393 1.89396 0.00047 -3.13968 3.12641 1.02197 -1.05262 -0.64672 2.49113 2.49694 -0.64840 0.00123 -3.13665 3.14104 0.00317 -0.00587 3.13558 3.13750 -0.00423 3.13031 0.00647 -0.00755 -3.13139 3.13984 0.01510 -0.00548 -3.13022 0.01275 -3.13273 3.13669 -0.00879 0.01324 -3.13480 3.13806 -0.00998 3.13810 0.00049 -0.00499 3.14059 3.13222 -0.00307 -0.00801 3.13988 -3.13859 0.00050 -0.00074 3.13834 -3.13795 0.00026 0.00378 -3.14119 -0.00185 -3.13970 -3.14067 0.00467 1.05071 -1.04524 -3.13851 3.13290 1.03695 -1.05632 -1.03067 -3.12663 1.06329 0.00009 -0.00007 0.00019 0.00019 0.00003 0.00015 0.00016 0.00007 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00005 0.00004 0.00003 0.00001 0.00000 0.00003 0.00012 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00008 0.00003 -0.00009 -0.00004 0.00008 -0.00003 0.00009 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00021 -0.00007 -0.00007 -0.00010 -0.00003 -0.00004 -0.00005 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00014 -0.00006 -0.00004 0.00000 0.00003 -0.00004 -0.00029 0.00000 -0.00005 0.00005 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00010 -0.00015 0.00005 0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00010 0.00013 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00033 -0.00022 0.00003 0.00017 0.00008 0.00026 0.00011 0.00000 -0.00011 -0.00002 0.00002 0.00000 -0.00046 -0.00033 -0.00063 -0.00052 -0.00071 -0.00021 -0.00025 0.00013 0.00008 0.00106 -0.00118 0.00077 -0.00147 -0.00035 0.00090 -0.00006 0.00118 -0.00008 -0.00012 -0.00004 -0.00008 0.00014 0.00005 0.00010 0.00001 0.00006 0.00015 0.00009 0.00018 -0.00017 0.00001 -0.00009 0.00010 0.00001 -0.00008 -0.00013 -0.00022 0.00007 -0.00011 0.00019 0.00001 -0.00105 -0.00129 0.00122 0.00097 0.00085 0.00057 -0.00041 -0.00068 -0.00050 -0.00019 -0.00022 0.00009 0.00088 0.00084 0.00091 0.00050 0.00046 0.00053 0.00101 0.00096 0.00104 0.00001 -0.00085 0.00030 0.00031 0.00026 0.00026 0.00025 0.00020 -0.00001 -0.00010 -0.00002 0.00010 -0.00002 0.00007 0.00005 0.00012 0.00011 0.00008 0.00000 -0.00003 0.00006 0.00006 0.00033 0.00027 0.00017 0.00002 -0.00007 0.00011 0.00059 0.00001 0.00014 -0.00015 -0.00011 0.00006 0.00005 -0.00004 -0.00014 0.00017 -0.00009 -0.00003 0.00011 -0.00018 0.00024 -0.00006 -0.00028 0.00024 0.00005 -0.00020 0.00015 0.00005 0.00007 0.00042 -0.00049 0.00007 -0.00004 -0.00003 0.00002 -0.00020 0.00018 0.00003 -0.00020 0.00018 0.00069 0.00058 0.00018 -0.00040 -0.00015 -0.00084 -0.00036 0.00011 0.00006 0.00021 -0.00004 0.00003 0.00136 0.00113 0.00063 0.00038 0.00095 0.00035 0.00032 0.00025 0.00022 0.00043 -0.00083 0.00051 -0.00075 -0.00040 0.00100 -0.00049 0.00091 0.00004 0.00047 0.00007 0.00050 -0.00013 0.00021 -0.00016 0.00018 -0.00006 -0.00016 -0.00048 -0.00059 0.00024 -0.00001 -0.00010 -0.00035 -0.00011 -0.00001 0.00013 0.00024 -0.00001 0.00024 -0.00023 0.00002 -0.00100 -0.00072 0.00027 0.00055 0.00066 0.00083 -0.00075 -0.00058 0.00029 0.00011 -0.00002 -0.00021 -0.00301 -0.00310 -0.00325 -0.00211 -0.00221 -0.00235 -0.00356 -0.00366 -0.00380 -0.00001 -0.00064 0.00023 0.00024 0.00016 0.00022 0.00022 0.00015 0.00000 -0.00009 -0.00001 0.00006 -0.00001 0.00007 0.00002 0.00007 0.00008 0.00006 0.00001 -0.00002 0.00004 0.00005 0.00019 0.00021 0.00013 0.00002 -0.00004 0.00007 0.00031 0.00001 0.00009 -0.00010 -0.00006 0.00000 0.00006 -0.00005 -0.00011 0.00015 -0.00006 -0.00004 0.00009 -0.00008 0.00009 -0.00001 -0.00022 0.00021 0.00002 -0.00018 0.00015 0.00002 0.00003 0.00032 -0.00036 0.00003 -0.00001 -0.00002 0.00003 -0.00019 0.00016 0.00003 -0.00019 0.00016 0.00036 0.00036 0.00020 -0.00023 -0.00007 -0.00058 -0.00025 0.00011 -0.00005 0.00018 -0.00001 0.00003 0.00090 0.00080 0.00000 -0.00014 0.00024 0.00015 0.00007 0.00038 0.00031 0.00149 -0.00201 0.00129 -0.00221 -0.00075 0.00190 -0.00055 0.00210 -0.00004 0.00035 0.00003 0.00042 0.00001 0.00026 -0.00006 0.00019 0.00000 -0.00002 -0.00039 -0.00041 0.00007 0.00000 -0.00019 -0.00025 -0.00010 -0.00009 0.00000 0.00002 0.00006 0.00012 -0.00003 0.00003 -0.00204 -0.00201 0.00149 0.00152 0.00151 0.00140 -0.00115 -0.00126 -0.00020 -0.00008 -0.00024 -0.00012 -0.00213 -0.00227 -0.00234 -0.00161 -0.00174 -0.00182 -0.00255 -0.00269 -0.00277 2.64693 2.79202 2.37024 2.36983 2.72166 2.70858 2.70905 2.67047 2.68223 2.66631 2.06468 2.65306 2.06442 2.67863 2.67938 2.84631 2.84632 2.06622 2.06703 2.56724 2.05973 2.05968 2.88368 2.09670 2.09673 2.08485 2.08480 2.08850 2.05675 2.18886 2.18810 1.90623 2.09828 2.09552 2.08937 2.10126 2.09617 2.08561 2.09458 2.09846 2.09002 2.17725 2.01581 2.09012 2.20713 2.21835 1.85771 2.20727 2.21841 1.85750 2.09062 2.07517 2.11739 2.10030 2.11147 2.07139 1.90160 2.11921 2.26237 1.90174 2.11919 2.26225 1.86411 1.90892 1.90806 1.94289 1.94315 1.89621 1.93186 1.93106 1.92131 1.89071 1.89391 1.89399 0.00138 -3.13888 3.12641 1.02183 -1.05238 -0.64657 2.49120 2.49732 -0.64809 0.00272 -3.13866 -3.14086 0.00095 -0.00662 3.13748 3.13695 -0.00213 3.13027 0.00682 -0.00752 -3.13097 3.13985 0.01537 -0.00554 -3.13002 0.01275 -3.13275 3.13630 -0.00920 0.01331 -3.13480 3.13787 -0.01023 3.13800 0.00041 -0.00499 3.14061 3.13228 -0.00295 -0.00805 3.13991 -3.14063 -0.00151 0.00074 3.13986 -3.13643 0.00166 0.00263 3.14073 -0.00206 -3.13978 -3.14091 0.00455 1.04858 -1.04751 -3.14085 3.13130 1.03520 -1.05814 -1.03323 -3.12932 1.06052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000045 0.005042 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277774e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 16 8 15 9 10 5 9 10 6 7 11 17 12 18 11 12 13 14 19 20 14 21 22 16 23 24 25 26 27 1.4007 1.4778 1.2542 1.2539 1.4402 1.4332 1.4335 1.4131 1.4194 1.411 1.0926 1.4039 1.0924 1.4174 1.4179 1.5062 1.5062 1.0934 1.0938 1.3585 1.0899 1.0899 1.5259 1.1094 1.1095 1.1032 1.1032 1.1051 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 8 5 5 9 4 4 6 5 5 11 5 5 12 1 1 11 2 2 4 3 3 4 6 6 8 7 7 8 9 9 14 10 10 13 1 1 1 16 16 23 15 15 15 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 15 9 10 10 6 7 7 11 17 17 12 18 18 11 12 12 4 13 13 4 14 14 8 19 19 8 20 20 14 21 21 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 117.8255 125.4118 125.3636 109.2246 120.2261 120.0645 119.7091 120.3962 120.1084 119.4876 120.0141 120.2352 119.7437 124.752 115.4921 119.7558 126.4718 127.09 106.4378 126.4774 127.0968 106.4258 119.7817 118.8798 121.3381 120.3367 120.9792 118.683 108.9516 121.4327 129.6154 108.9596 121.4315 129.6085 106.7853 109.3529 109.3122 111.3325 111.338 108.6783 110.7015 110.6353 110.0862 108.3193 108.514 108.5161 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 9 9 10 10 5 5 10 10 5 5 9 9 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 1 1 12 12 1 1 11 11 2 2 4 4 3 3 4 4 9 9 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 8 8 15 15 15 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 11 12 16 23 24 6 7 6 7 2 13 2 13 3 14 3 14 11 17 11 17 12 18 12 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 14 21 14 21 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 0.0271 -179.8905 179.13 58.5548 -60.3108 -37.0541 142.7313 143.064 -37.1505 0.0705 -179.7166 -180.0315 0.1814 -0.3364 179.6557 179.7656 -0.2423 179.3534 0.3709 -0.4328 -179.4154 179.8996 0.8653 -0.3138 -179.3481 0.7305 -179.4924 179.7194 -0.5035 0.7587 -179.6107 179.7978 -0.5716 179.7998 0.0283 -0.2858 179.9427 179.463 -0.176 -0.4591 179.9019 -179.828 0.0285 -0.0426 179.8139 -179.7911 0.015 0.2168 180.0229 -0.1063 -179.8915 -179.9473 0.2675 60.2013 -59.8881 -179.8236 179.502 59.4127 -60.5228 -59.0533 -179.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529924 0.000000 6.527971 4.633265 0.000000 5.583032 2.374451 2.374581 0.000000 4.150628 3.030369 3.030307 1.432404 0.000000 3.658522 3.008998 4.319030 2.448653 1.394710 0.000000 3.658414 4.319571 3.007544 2.448322 1.394943 2.415985 0.000000 1.360858 5.279954 5.277582 4.222174 2.789771 2.416194 2.415980 0.000000 6.478191 1.220254 3.455424 1.380331 2.497384 2.988723 3.694678 5.143696 0.000000 6.477251 3.455516 1.220172 1.380510 2.497386 3.694711 2.987661 5.142539 2.256005 0.000000 2.386749 4.289620 5.290423 3.725970 2.415811 1.394866 2.789688 1.395066 4.363736 4.873884 0.000000 2.386696 5.292119 4.287213 3.725843 2.416078 2.789905 1.394879 1.394900 4.874553 4.362394 2.416114 0.000000 7.802595 2.349106 3.416991 2.289555 3.683841 4.378984 4.686763 6.447769 1.470163 2.271689 5.759893 5.997288 0.000000 7.802119 3.416916 2.349166 2.289563 3.683806 4.687113 4.378141 6.447207 2.271544 1.470218 5.997204 5.759007 1.329292 0.000000 1.426880 7.053061 7.446836 6.361327 4.965975 4.153522 4.750731 2.378247 7.131776 7.329512 2.783623 3.614848 8.495155 8.595181 0.000000 2.394779 8.536918 8.504188 7.686032 6.280539 5.593766 5.862918 3.603873 8.550585 8.540321 4.249799 4.598387 9.875066 9.871354 1.513884 0.000000 4.516716 2.466744 4.816874 2.704966 2.174049 1.085536 3.412386 3.386111 2.755733 4.001123 2.132376 3.874818 4.143453 4.706483 4.774352 6.249582 0.000000 4.516434 4.815552 2.468542 2.704694 2.174485 3.412481 1.085650 3.385781 3.999958 2.755953 3.874614 2.132209 4.705441 4.142942 5.691348 6.685958 4.332348 0.000000 2.669125 4.701930 6.280559 4.575958 3.383441 2.128635 3.874851 2.178525 4.999817 5.789442 1.085979 3.415240 6.427792 6.808825 2.536060 4.038661 2.409381 4.959856 0.000000 2.634738 6.289962 4.738779 4.597559 3.398808 3.876553 2.151405 2.157830 5.806167 5.030251 3.402933 1.086673 6.831479 6.456802 3.962109 4.633834 4.961483 2.443133 4.321901 0.000000 8.732604 2.719929 4.424963 3.320982 4.670916 5.220947 5.724796 7.390169 2.261618 3.323876 6.607280 7.012284 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78907 -18.77861 -18.77852 -14.07227 -10.03113 -10.03105 -9.96524 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2.452408 0.000000 7.957716 2.473814 3.540072 2.354629 3.756699 4.478273 4.764223 6.559656 1.506162 2.333187 5.871466 6.085838 0.000000 7.943062 3.540155 2.473698 2.354643 3.756504 4.764928 4.476057 6.560320 2.333067 1.506167 6.095394 5.862795 1.358532 0.000000 1.477815 7.082099 7.667977 6.559815 5.146932 4.312299 4.911776 2.465429 7.326375 7.612972 2.901982 3.739693 8.745482 8.886699 0.000000 2.411357 8.561393 8.886226 7.962057 6.528921 5.801788 6.095146 3.728821 8.786999 8.945339 4.398587 4.784439 10.192538 10.272297 1.525876 0.000000 4.657324 2.508334 4.761791 2.702772 2.177039 1.092589 3.441443 3.434464 2.824793 4.012085 2.168491 3.914543 4.216251 4.743303 4.963326 6.486683 0.000000 4.547932 4.768427 2.508508 2.707964 2.183959 3.441165 1.092449 3.435835 4.016135 2.825225 3.922928 2.164763 4.741500 4.212030 5.869558 6.948074 4.347683 0.000000 2.792961 4.748810 6.254584 4.634577 3.432180 2.162536 3.923689 2.194681 5.120512 5.867606 1.093368 3.452693 6.564487 6.918654 2.600680 4.116605 2.476895 5.016124 0.000000 2.563869 6.261106 4.782991 4.653047 3.443980 3.915619 2.179050 2.166909 5.880674 5.147290 3.435082 1.093823 6.935070 6.587038 4.038802 4.773041 5.008162 2.508955 4.348806 0.000000 8.881199 2.831776 4.581743 3.385596 4.738131 5.314100 5.794906 7.490868 2.273476 3.404736 6.709142 7.090783 1.089939 2.218531 9.591040 11.058582 4.899024 5.788957 7.310816 7.957436 0.000000 8.854718 4.581777 2.831727 3.385629 4.737851 5.796088 5.310401 7.492101 3.404583 2.273446 7.101321 6.700309 2.218446 1.089912 9.849945 11.206819 5.791696 4.892042 7.943503 7.335599 2.748376 0.000000 2.121639 6.655616 7.908324 6.496753 5.141857 4.178790 5.090883 2.742926 7.073313 7.685428 2.830853 4.065828 8.547971 8.849821 1.109413 2.188773 4.697172 6.091727 2.339623 4.504137 9.311636 9.865568 0.000000 2.121164 7.056167 7.598878 6.521325 5.163153 4.200509 5.107969 2.754765 7.277095 7.543337 2.854275 4.074264 8.662816 8.794459 1.109470 2.188886 4.723834 6.105172 2.368396 4.505204 9.500991 9.741951 1.802802 0.000000 2.665257 9.087114 8.868339 8.225188 6.794010 6.188949 6.233182 4.002972 9.179573 9.073213 4.827691 4.886819 10.519992 10.466272 2.176150 1.103247 6.938767 7.006383 4.670032 4.727958 11.441767 11.341474 3.105759 2.533093 0.000000 2.661667 8.780179 9.128743 8.202692 6.774722 6.172149 6.215051 3.991410 9.017539 9.187128 4.812015 4.875251 10.423519 10.509100 2.175314 1.103248 6.919325 6.990053 4.654982 4.721508 11.283673 11.443442 2.534247 3.105243 1.788700 0.000000 3.384560 9.123028 9.783464 8.727364 7.316564 6.438818 7.023726 4.598364 9.453720 9.775425 5.030699 5.766317 10.890875 11.054810 2.169776 1.105148 6.991165 7.928307 4.528717 5.838506 11.709202 12.015743 2.533990 2.536674 1.792435 1.792459 0.000000 1.4960605 0.2370755 0.2100246 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 36415 LenC2= 6185 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -742.999316549661 -743.091630698438 -0.092314148777 -743.211361748882 -0.119731050444 -742.679324229644 0.532037519238 -743.282973725443 -0.603649495798 -743.323998073461 -0.041024348018 -743.324412012386 -0.000413938925 -743.324408610981 0.000003401405 -743.324435612132 -0.000027001151 -743.324399974092 0.000035638040 -743.324399408274 0.000000565817 -743.324400188223 -0.000000779949 -743.324400167928 0.000000020295 -743.324400229953 -0.000000062025 -743.324400231149 -0.000000001196 -743.324400231275 -0.000000000126 -743.324400231291 -0.000000000015 -743.324400231293 -0.000000000003 -743.324400231 18 7.411711445023e+02 -3.783252034702e+03 1.274845863331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15271381e-01 3.45172855e-01 -5.10531970e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015450063 -0.027410385 0.014691198 0.032784117 0.051004734 0.011405955 0.030337533 -0.053357594 -0.005989257 0.048085880 -0.001924914 0.004168691 -0.013039562 0.001744265 -0.002023910 0.002263000 0.010459357 -0.007817629 0.002564525 -0.011362651 0.009773426 -0.006234477 0.007879567 -0.002254756 -0.037724588 -0.001242582 -0.001615890 -0.037217107 0.004120999 -0.004859838 -0.010787042 0.012383830 -0.004194038 0.000381558 -0.010846850 0.005692401 -0.020454243 0.009495581 -0.001320727 -0.021051028 -0.007982645 -0.002321342 0.019496352 0.011225549 -0.012737344 0.004038245 -0.006481582 0.006671220 -0.005188205 0.003078075 0.000355569 -0.004778617 -0.002768512 -0.001262997 0.004636196 0.002524612 -0.000756863 0.004148146 -0.003104088 0.001226679 -0.002825948 0.009870378 0.001214520 -0.003286118 -0.009627747 -0.001727387 0.000027674 0.009845781 0.000660163 -0.008325209 0.002569225 -0.003951123 -0.001094925 -0.004864450 -0.003698595 0.004252075 0.000470492 0.004893969 0.003541703 0.004301558 -0.004222094 0.053357594 0.014732377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.350627534058 -743.350644941163 -0.000017407105 -743.350644231364 0.000000709799 -743.350645098421 -0.000000867058 -743.350645162544 -0.000000064123 -743.350645197786 -0.000000035242 -743.350645199175 -0.000000001389 -743.350645199381 -0.000000000206 -743.350645199411 -0.000000000030 -743.350645199431 -0.000000000020 -743.350645199 10 7.398522895067e+02 -3.742833357660e+03 1.255607956643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792434 -18.783160 -18.782967 -14.069520 -10.038243 -10.038058 -9.968087 -9.959502 -9.955018 -9.954920 -9.954503 -9.915242 -9.913679 -9.912124 -9.907604 -9.895942 -0.998236 -0.981810 -0.968703 -0.899516 -0.795743 -0.760238 -0.708430 -0.686500 -0.666714 -0.632854 -0.593350 -0.579013 -0.561442 -0.540145 -0.516460 -0.485024 -0.460970 -0.445852 -0.442863 -0.432658 -0.425398 -0.408656 -0.402115 -0.394240 -0.383003 -0.378595 -0.370968 -0.363512 -0.356521 -0.354736 -0.342615 -0.328035 -0.322138 -0.296049 -0.284647 -0.281377 -0.255674 -0.254536 -0.233047 -0.231620 -0.191740 -0.145088 -0.045211 -0.041842 0.000862 0.003825 0.052702 0.074644 0.084009 0.094409 0.097863 0.110237 0.113669 0.116528 0.138562 0.139304 0.146474 0.155956 0.157362 0.159728 0.161829 0.176513 0.181442 0.182908 0.195502 0.198472 0.220717 0.235467 0.244902 0.248784 0.256100 0.261167 0.266929 0.285122 0.286007 0.297727 0.299335 0.306471 0.310933 0.315827 0.318363 0.335725 0.342658 0.350694 0.355047 0.359210 0.360509 0.370925 0.386568 0.393056 0.397008 0.407290 0.418581 0.430056 0.433173 0.444081 0.448477 0.454233 0.456151 0.465071 0.473311 0.494814 0.508303 0.531607 0.565345 0.590222 0.617258 0.619386 0.628497 0.633530 0.658462 0.669269 0.702222 0.716356 0.757600 0.764076 0.775712 0.807557 0.813866 0.827354 0.843495 0.856603 0.865065 0.881291 0.907111 0.915046 0.925626 0.931635 0.965646 0.997080 1.020677 1.037542 1.052480 1.058228 1.064754 1.070981 1.079457 1.107659 1.145687 1.152566 1.200837 1.267239 1.287704 1.312444 1.350376 1.424677 1.481458 1.650310 1.663685 1.803235 22.250770 22.345405 22.420690 22.477575 22.496387 22.532350 22.570789 22.619842 22.624394 22.657398 22.708934 22.773046 31.501221 41.514775 41.522663 41.564795 29.116034 29.116852 29.116834 22.044324 15.957066 15.957180 15.956891 15.959578 15.953072 15.956731 15.955376 15.954321 15.954618 15.954529 15.954365 15.956340 2.411774 2.672763 2.526330 2.181392 1.549857 1.661544 1.581575 1.615269 1.748186 1.956983 1.580195 1.520417 1.560528 1.586384 1.412759 1.448828 1.758260 1.396342 1.338224 1.040063 1.477335 1.545026 1.327883 2.246391 1.300560 2.120390 1.495665 1.681748 1.353719 1.297030 1.317149 1.258636 1.359038 1.425158 1.855760 1.867159 2.068428 2.055857 2.422183 1.269345 1.769897 1.933387 1.713445 1.497833 1.837647 2.185836 2.049317 1.545173 1.222622 1.651534 1.468317 1.399622 1.849501 1.650388 1.529173 1.486361 1.387316 1.242631 1.495872 1.208392 1.693332 1.394148 1.111561 1.657704 1.578781 1.652375 1.318037 1.670500 1.606815 1.801319 1.927607 1.172607 1.390265 1.296952 1.326790 1.637375 1.875255 1.577948 1.899583 1.617675 1.392466 1.514857 1.853669 1.602372 1.644849 1.625504 1.870667 1.597785 1.693724 2.088485 2.044337 1.886437 1.760821 1.756633 1.849480 2.327119 2.438638 2.308874 2.466391 1.755821 2.249214 1.754365 3.078055 2.214527 2.107668 2.155328 2.621096 2.901189 2.985360 2.340736 2.039056 2.321202 2.333049 2.468518 2.166349 2.677520 2.596424 2.684940 2.691284 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13234 0.85933 0.94541 0.90887 0.98788 1.16701 1.27235 0.19471 0.35405 0.44127 1.13256 0.85910 0.98223 0.85335 1.30113 1.07919 0.98180 0.39750 0.24220 0.35112 1.13256 0.85910 0.98247 0.85311 1.32407 1.05757 0.98010 0.41548 0.22410 0.34954 1.15920 0.83097 0.82121 0.75095 0.97209 0.97702 1.13667 0.15241 0.09986 0.44293 1.17431 0.81416 0.75739 0.31182 0.78226 0.94114 0.86880 -0.13836 -0.12919 0.11598 1.17436 0.81401 0.75107 0.56666 0.91962 0.91047 0.78849 0.06859 0.15285 0.21486 1.17437 0.81407 0.75386 0.54313 0.92893 0.90205 0.78763 0.07139 0.13871 0.22105 1.17446 0.81403 0.77722 0.30635 0.76771 0.92901 0.83405 -0.04341 -0.04809 0.14409 1.17457 0.81410 0.79810 0.24393 0.90050 0.84170 0.73787 0.08675 0.09116 0.16135 1.17457 0.81410 0.79813 0.24381 0.89043 0.85112 0.73865 0.09856 0.08073 0.16120 1.17430 0.81413 0.74544 0.53579 0.92019 0.89538 0.82515 0.04423 0.14186 0.25498 1.17434 0.81410 0.74873 0.55833 0.91777 0.90187 0.81057 0.05708 0.16368 0.22449 1.17445 0.81408 0.76361 0.55086 0.90816 0.94152 0.74425 0.11302 0.02994 0.21421 1.17445 0.81408 0.76372 0.55060 0.92008 0.93033 0.74338 0.13253 0.01160 0.21289 1.17442 0.81421 0.74785 0.60947 0.83310 0.81967 0.92704 0.04819 0.10990 0.16123 1.17422 0.81433 0.72520 0.69094 0.86230 0.92280 0.93461 0.12504 0.20501 0.23000 0.51236 0.22521 0.51222 0.22173 0.51597 0.23598 0.51120 0.23570 0.50650 0.21697 0.50648 0.21679 0.51466 0.27570 0.51461 0.27585 0.50837 0.25868 0.50830 0.25884 0.50755 0.28454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.263214 -0.180168 -0.178110 -0.343312 0.501683 -0.360994 -0.335193 0.344569 0.149969 0.148686 -0.351458 -0.370952 -0.254100 -0.253650 -0.245088 -0.684453 0.262429 0.266043 0.248046 0.253102 0.276535 0.276731 0.209637 0.209542 0.232946 0.232856 0.207917 0.00000 1.68079594e-02 5.43763708e-01 -2.48212085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0427 1.3821 -0.6309 1.5199 -63.1310 -101.8307 -93.6896 3.9762 -4.0381 -6.8239 23.0861 -15.6136 -7.4725 3.9762 -4.0381 -6.8239 -59.4901 1.6435 17.5389 20.2350 36.7428 -8.0293 -5.1083 1.9048 7.2876 1.4106 -4604.2561 -913.1216 -197.1919 85.3938 18.9961 -6.1509 -34.4228 101.6457 9.6311 -1084.0616 -967.8559 -166.7855 -11.2073 29.0425 3.6216 0 -743.3506452 4.125E-9 9.392E-5 17.1639523,-11.6083177,-5.5556346,2.9562194,-3.0022618,-5.0734325 C01 [X(C12H11N1O3)] 0.016808 0.5437637 -0.2482121 @ 0.000093224 0.000127605 -0.000025229 0.000117003 0.000174230 -0.000085766 0.000081691 -0.000155896 -0.000129488 0.000253050 0.000016846 -0.000183400 -0.000017823 -0.000021171 -0.000021891 0.000103852 0.000042270 -0.000066187 -0.000001110 -0.000036357 0.000035402 -0.000058353 -0.000055452 -0.000008050 -0.000250978 -0.000073309 0.000325221 -0.000238598 -0.000006551 0.000316773 -0.000118130 0.000037127 0.000007520 -0.000005627 0.000014631 0.000003650 -0.000008661 -0.000068277 -0.000121882 -0.000004899 0.000108557 -0.000097077 -0.000049908 -0.000221161 0.000046876 0.000058985 -0.000015323 0.000039631 -0.000023049 -0.000002992 0.000022331 -0.000012488 0.000006877 -0.000015005 0.000049726 -0.000012167 -0.000002252 0.000013222 -0.000000987 0.000008609 0.000013475 0.000041836 0.000005004 0.000006101 -0.000042960 -0.000006939 -0.000000694 0.000040081 0.000006979 -0.000000005 0.000069644 -0.000024036 -0.000015886 -0.000009748 -0.000010597 -0.000001012 0.000030698 0.000001880 0.000016893 0.000011950 -0.000022079 206.1332999999999 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029407 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8497.inp" -scrdir="/scratch/" chk=000029407-Freq.chk nprocshared=8 mem=31GB #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 000029407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000093 0.018896 0.004712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.0224695531 182 428 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577790 0.000000 6.516290 4.720502 0.000000 5.667281 2.400809 2.400898 0.000000 4.227573 3.017729 3.017015 1.440154 0.000000 3.761663 3.029517 4.286139 2.473816 1.413074 0.000000 3.685401 4.290918 3.029146 2.477251 1.419375 2.449371 0.000000 1.400699 5.266661 5.269739 4.270225 2.830080 2.446797 2.447861 0.000000 6.616474 1.254151 3.550189 1.433204 2.553453 3.077501 3.748021 5.231639 0.000000 6.586261 3.550415 1.253931 1.433451 2.553118 3.745146 3.077642 5.233195 2.337046 0.000000 2.496907 4.294005 5.266578 3.767258 2.450584 1.410994 2.830500 1.417437 4.456424 4.946400 0.000000 2.383643 5.259126 4.291226 3.760973 2.445219 2.821973 1.403906 1.417854 4.938454 4.450704 2.452407 0.000000 7.957715 2.473814 3.540072 2.354629 3.756698 4.478272 4.764223 6.559656 1.506162 2.333186 5.871465 6.085837 0.000000 7.943062 3.540155 2.473698 2.354644 3.756504 4.764929 4.476058 6.560319 2.333067 1.506167 6.095394 5.862796 1.358531 0.000000 1.477815 7.082099 7.667978 6.559815 5.146932 4.312299 4.911776 2.465430 7.326375 7.612972 2.901982 3.739694 8.745482 8.886699 0.000000 2.411357 8.561393 8.886227 7.962057 6.528921 5.801788 6.095146 3.728821 8.786998 8.945339 4.398588 4.784438 10.192538 10.272297 1.525876 0.000000 4.657324 2.508334 4.761791 2.702772 2.177039 1.092590 3.441443 3.434465 2.824793 4.012085 2.168491 3.914543 4.216250 4.743303 4.963326 6.486684 0.000000 4.547931 4.768427 2.508509 2.707963 2.183958 3.441164 1.092449 3.435833 4.016135 2.825226 3.922927 2.164762 4.741500 4.212030 5.869557 6.948073 4.347683 0.000000 2.792961 4.748810 6.254584 4.634577 3.432180 2.162535 3.923688 2.194681 5.120511 5.867606 1.093368 3.452692 6.564487 6.918654 2.600680 4.116605 2.476895 5.016123 0.000000 2.563869 6.261106 4.782992 4.653047 3.443980 3.915618 2.179050 2.166908 5.880674 5.147290 3.435082 1.093823 6.935070 6.587038 4.038802 4.773040 5.008163 2.508954 4.348805 0.000000 8.881199 2.831776 4.581743 3.385596 4.738130 5.314100 5.794906 7.490867 2.273477 3.404736 6.709142 7.090783 1.089939 2.218530 9.591040 11.058582 4.899024 5.788956 7.310815 7.957436 0.000000 8.854717 4.581777 2.831726 3.385629 4.737850 5.796088 5.310401 7.492100 3.404582 2.273445 7.101320 6.700308 2.218446 1.089912 9.849944 11.206819 5.791695 4.892042 7.943502 7.335599 2.748375 0.000000 2.121639 6.655616 7.908325 6.496753 5.141857 4.178791 5.090883 2.742927 7.073313 7.685429 2.830854 4.065828 8.547971 8.849822 1.109413 2.188773 4.697173 6.091726 2.339623 4.504137 9.311636 9.865568 0.000000 2.121165 7.056167 7.598878 6.521325 5.163153 4.200509 5.107968 2.754766 7.277094 7.543337 2.854275 4.074264 8.662815 8.794459 1.109470 2.188887 4.723834 6.105171 2.368396 4.505204 9.500991 9.741950 1.802802 0.000000 2.665257 9.087114 8.868339 8.225188 6.794010 6.188949 6.233181 4.002972 9.179572 9.073212 4.827691 4.886818 10.519991 10.466272 2.176150 1.103247 6.938767 7.006382 4.670032 4.727957 11.441766 11.341473 3.105759 2.533093 0.000000 2.661667 8.780179 9.128743 8.202691 6.774722 6.172149 6.215051 3.991410 9.017539 9.187128 4.812014 4.875250 10.423518 10.509100 2.175314 1.103248 6.919325 6.990052 4.654981 4.721508 11.283673 11.443442 2.534246 3.105243 1.788699 0.000000 3.384560 9.123028 9.783465 8.727364 7.316564 6.438818 7.023725 4.598364 9.453719 9.775425 5.030698 5.766316 10.890874 11.054810 2.169775 1.105149 6.991164 7.928306 4.528717 5.838506 11.709201 12.015742 2.533990 2.536673 1.792435 1.792460 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,6,7,11,12,13,14,5,8,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s5;s1;s2s4;s3s4;s6s8;s7s8;s9;s10s13;s1;s15;s6;s7;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4960605 0.2370755 0.2100246 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= 7021 NPrTT= 36415 LenC2= 6185 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.027397520945 -743.105286139740 -0.077888618795 -743.227173084377 -0.121886944637 -742.618005387683 0.609167696694 -743.306373188498 -0.688367800815 -743.349845596707 -0.043472408209 -743.350634838162 -0.000789241455 -743.350636648383 -0.000001810221 -743.350664446465 -0.000027798082 -743.350667336146 -0.000002889680 -743.350649755336 0.000017580810 -743.350649747138 0.000000008198 -743.350649877007 -0.000000129869 -743.350649935613 -0.000000058606 -743.350649950508 -0.000000014895 -743.350649951409 -0.000000000901 -743.350649951561 -0.000000000152 -743.350649951598 -0.000000000037 -743.350649952 18 7.398522531611e+02 -3.742833311474e+03 1.255607938808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 4160749568 MDV= 4021959214 LenX= 4021959214 LenY= 4021925649 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 5.91D+02 1.26D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 3.26D+02 3.01D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 3.36D+00 2.31D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 2.40D-03 4.69D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 3.97D-07 7.55D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 3.67D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 4.90D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.903 -2.392 149.034 0.355 2.778 76.087 338.377 -9.301 417.750 4.639 -8.680 130.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.400S Wed May 3 06:31:21 2017 -18.79243 -18.78316 -18.78296 -14.06952 -10.03824 -10.03806 -9.96809 -9.95950 -9.95502 -9.95492 -9.95450 -9.91524 -9.91368 -9.91213 -9.90760 -9.89594 -0.99824 -0.98181 -0.96870 -0.89951 -0.79574 -0.76024 -0.70843 -0.68650 -0.66671 -0.63285 -0.59335 -0.57901 -0.56144 -0.54014 -0.51646 -0.48503 -0.46097 -0.44585 -0.44286 -0.43266 -0.42540 -0.40866 -0.40212 -0.39424 -0.38300 -0.37859 -0.37097 -0.36351 -0.35652 -0.35474 -0.34262 -0.32804 -0.32214 -0.29605 -0.28465 -0.28138 -0.25567 -0.25454 -0.23305 -0.23162 -0.19174 -0.14509 -0.04521 -0.04184 0.00086 0.00383 0.05270 0.07464 0.08401 0.09441 0.09786 0.11024 0.11367 0.11653 0.13856 0.13930 0.14647 0.15595 0.15736 0.15973 0.16183 0.17651 0.18144 0.18291 0.19550 0.19847 0.22072 0.23547 0.24490 0.24878 0.25610 0.26117 0.26693 0.28512 0.28600 0.29773 0.29933 0.30647 0.31093 0.31582 0.31837 0.33571 0.34265 0.35070 0.35505 0.35921 0.36050 0.37092 0.38657 0.39306 0.39700 0.40730 0.41858 0.43006 0.43317 0.44408 0.44847 0.45424 0.45616 0.46508 0.47331 0.49483 0.50830 0.53161 0.56535 0.59024 0.61725 0.61939 0.62850 0.63352 0.65846 0.66927 0.70222 0.71635 0.75760 0.76407 0.77571 0.80756 0.81387 0.82735 0.84350 0.85660 0.86507 0.88129 0.90711 0.91504 0.92563 0.93163 0.96564 0.99708 1.02069 1.03751 1.05248 1.05823 1.06476 1.07098 1.07946 1.10767 1.14569 1.15256 1.20083 1.26724 1.28771 1.31244 1.35038 1.42469 1.48146 1.65031 1.66369 1.80324 22.25077 22.34540 22.42069 22.47757 22.49638 22.53235 22.57079 22.61984 22.62439 22.65740 22.70893 22.77304 31.50122 41.51477 41.52266 41.56480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.263218 -0.180165 -0.178124 -0.343321 0.501663 -0.360988 -0.335207 0.344621 0.149958 0.148716 -0.351533 -0.370920 -0.254092 -0.253655 -0.245135 -0.684449 0.262431 0.266059 0.248060 0.253098 0.276531 0.276740 0.209652 0.209551 0.232949 0.232858 0.207919 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 N C C C C C C C C C C C C -0.263218 -0.180165 -0.178124 -0.343321 0.501663 -0.098557 -0.069148 0.344621 0.149958 0.148716 -0.103473 -0.117822 0.022439 0.023085 0.174069 -0.010722 0.00000 -2.43594009e-02 5.47644767e-01 2.38852284e-01 2.18903063e+02 -2.39176654e+00 1.49034117e+02 3.54664994e-01 2.77795051e+00 7.60868690e+01 -3.4229 0.0003 0.0007 0.0007 4.1138 7.0285 38.1302 46.0226 82.1101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1129 45.9917 82.1071 90.6532 118.5218 127.7451 176.0819 205.1298 226.8081 245.7851 283.1484 324.4892 358.7913 387.1427 413.0354 424.3839 472.5135 516.0285 567.2575 596.7148 620.3246 632.3577 661.3348 683.4729 722.6832 733.8454 778.6773 801.8975 818.6593 828.9905 836.1158 903.2345 933.5916 939.6335 940.3604 956.6242 999.1549 1004.9838 1037.4411 1057.0151 1096.0102 1116.6224 1131.7914 1137.0777 1182.5002 1198.9509 1231.3945 1264.7705 1285.4962 1311.6249 1355.4428 1367.0829 1381.4526 1401.4729 1429.1730 1461.6089 1477.2356 1487.7349 1506.9521 1583.5963 1590.4534 1619.5482 1626.8234 1674.3623 2955.9843 2997.9719 3015.0165 3095.3302 3106.7667 3162.5538 3162.7036 3184.0510 3188.0326 3205.8452 3234.5746 4.6396 3.7749 4.9871 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6.4182 6.5455 6.5683 6.5960 6.8483 2.2470 0.2660 4.1296 0.7520 2.2171 6.9150 2.5318 1.7515 3.1662 1.2259 0.1476 0.9884 2.9914 0.9814 0.7469 5.2827 5.3297 13.1310 7.4759 26.8926 5.4872 3.6753 1.7864 46.7738 4.5672 1.1058 3.6558 10.8706 24.1070 65.8393 45.7828 42.5652 2.8064 7.5700 0.8775 1.2852 12.2060 2.5952 68.1547 41.1090 50.3641 1.6437 38.2233 5.5756 157.2965 3.7390 300.3311 0.0267 1.5890 1.7656 160.4671 42.1004 12.9491 44.9609 2.4985 12.0046 44.6541 63.5853 225.9867 28.4266 12.2619 397.0919 37.5481 5.4658 38.0628 26.3420 35.4839 28.4731 34.3437 15.4014 2.6110 3.8944 0.0720 0.0026 1.1667 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.09 0.07 -0.02 -0.12 -0.09 0.03 0.14 0.00 0.01 -0.03 0.00 0.04 -0.09 0.00 0.00 -0.02 0.01 0.08 -0.19 0.01 0.04 -0.10 0.04 -0.02 -0.04 -0.04 0.00 0.09 0.00 0.01 -0.03 0.01 0.08 -0.20 0.02 -0.04 0.09 -0.03 -0.03 0.16 0.01 -0.07 0.13 0.00 -0.12 0.23 0.01 -0.03 0.05 0.01 0.11 -0.25 0.00 -0.02 0.03 0.01 0.11 -0.27 0.04 -0.06 0.10 -0.05 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