Gaussian 09 GINC-KIMIK2063 CBGUSER 000253355 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1545999999999 0 1 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28622.inp" -scrdir="/scratch/" chk=000253355.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253355 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 15 16 16 17 8 3 8 22 12 14 15 13 17 8 9 10 11 12 13 14 18 15 19 16 20 21 23 24 25 17 26 27 1.203 1.3691 1.4284 1.0277 1.3065 1.3576 1.3577 1.3549 1.3594 1.5077 1.3976 1.3977 1.4061 1.4715 1.4143 1.4062 1.0891 1.4062 1.0891 1.3959 1.0949 1.1003 1.0962 1.0976 1.0976 1.4043 1.0881 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 14 13 8 8 9 11 11 12 1 1 2 6 6 14 6 6 15 7 7 16 3 3 7 5 5 7 4 4 9 4 4 10 11 11 17 5 5 16 2 2 2 3 4 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 16 16 16 17 17 17 8 22 22 12 15 17 9 10 10 12 13 13 2 6 6 14 18 18 15 19 19 16 20 20 7 21 21 7 23 23 9 24 24 10 25 25 17 26 26 16 27 27 118.1632 121.8426 119.9942 119.4786 118.2612 118.2203 119.9001 119.8944 120.1724 122.7066 118.0901 119.2032 124.6012 124.8545 110.5443 118.0344 121.2543 120.7057 118.0343 121.2534 120.7067 119.3443 120.0243 120.6315 118.5953 126.0995 115.3052 122.8265 115.7534 121.4201 122.7483 116.0794 121.1723 122.7482 116.0781 121.1736 118.9361 120.5616 120.5024 122.5828 115.9376 121.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 22 3 3 22 22 2 2 15 15 14 14 17 17 13 13 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 18 18 6 6 19 19 7 7 20 20 11 11 26 26 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 3 3 8 8 8 8 12 12 14 14 15 15 13 13 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 1 6 1 6 7 21 9 24 10 25 7 23 16 27 1 2 1 2 14 18 14 18 15 19 15 19 16 20 16 20 3 21 3 21 5 23 5 23 4 24 4 24 4 25 4 25 17 26 17 26 5 27 5 27 179.997 -0.0088 -0.0061 179.9939 179.9997 -0.0004 -179.999 0.0011 -0.3802 179.5457 0.3797 -179.5462 0.0001 -179.9999 0.0002 -179.9999 -88.9867 91.0133 88.9248 -91.0752 177.9433 -1.2037 0.0377 -179.1093 -177.9438 1.2032 -0.0381 179.1089 -179.9998 0.0004 0.0003 -179.9995 0.0002 -179.9999 -179.9999 0.0 -0.0003 179.9997 179.9998 -0.0002 0.1766 -179.7456 179.3284 -0.5937 -0.1757 179.7465 -179.3276 0.5947 0.0 -179.9999 179.9998 -0.0001 -0.0002 179.9999 179.9997 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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= 7503 NPrTT= 39168 LenC2= 6285 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.69D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.01025 0.01187 0.01438 0.01690 0.01704 0.01729 0.01963 0.02017 0.02027 0.02039 0.02056 0.02068 0.02081 0.02086 0.02093 0.02095 0.02111 0.02203 0.02235 0.02400 0.02497 0.03801 0.04353 0.14858 0.15126 0.15564 0.15962 0.15973 0.16000 0.16007 0.16028 0.16051 0.16103 0.19089 0.20807 0.21929 0.21996 0.22087 0.22877 0.23069 0.23238 0.23583 0.24455 0.25272 0.27415 0.30709 0.32321 0.33661 0.33950 0.33995 0.34106 0.34138 0.34270 0.34872 0.34942 0.35118 0.35763 0.37427 0.40654 0.41028 0.42728 0.43273 0.43648 0.44401 0.44699 0.45251 0.47356 0.50597 0.51710 0.52484 0.52995 0.53922 0.70330 0.82290 RFO step: Lambda=-1.43489952D-07. 1 2 0.00150298 0.00000097 0.00000087 0.00000065 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 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 2.37742 2.60833 2.66272 1.94904 2.48895 2.58625 2.58072 2.57549 2.58186 2.85315 2.67770 2.68188 2.69222 2.76957 2.68906 2.66659 2.06721 2.67174 2.07127 2.65802 2.06817 2.09717 2.07545 2.06976 2.07061 2.67994 2.06806 2.07063 2.09869 2.10499 2.07734 2.05182 2.04048 2.04517 2.05343 2.17047 2.05866 2.13739 2.05540 2.09040 2.15582 2.13506 1.99210 2.07826 2.08429 2.12060 2.07509 2.13143 2.07562 2.07394 2.07940 2.12984 2.10207 2.14322 2.03789 2.16348 2.01865 2.10106 2.15616 2.01919 2.10784 2.15747 2.02032 2.10537 2.07775 2.11176 2.09367 2.15063 2.02147 2.11108 3.08784 0.01776 -0.07395 3.08939 2.99725 -0.12258 3.13568 -0.00454 -0.00779 3.13163 0.01429 -3.11996 0.00025 -3.14086 0.00034 -3.14148 -0.40491 2.71522 2.69786 -0.46519 3.12815 -0.00463 0.02284 -3.10994 -3.11954 -0.02741 -0.01688 3.07525 3.14080 0.00036 0.00029 -3.14015 0.01036 -3.13252 -3.13234 0.00797 -0.00056 3.14052 -3.14110 -0.00002 -0.01086 3.13301 3.12173 -0.01758 -0.00194 3.13197 -3.09566 0.03825 0.00024 -3.14091 3.14065 -0.00050 -0.00059 3.14124 3.14057 -0.00078 -0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00006 -0.00008 0.00000 0.00002 0.00009 0.00003 -0.00005 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00009 -0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00009 0.00003 0.00005 0.00003 -0.00003 -0.00003 -0.00006 0.00012 -0.00004 -0.00002 0.00001 0.00001 -0.00013 0.00015 -0.00001 0.00003 -0.00008 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00013 0.00013 0.00045 0.00002 0.00019 -0.00023 0.00045 -0.00008 0.00005 -0.00003 -0.00029 -0.00015 0.00005 0.00000 -0.00001 -0.00005 -0.00021 0.00020 0.00019 0.00061 0.00008 0.00014 -0.00031 -0.00024 -0.00031 -0.00024 0.00009 0.00017 0.00002 0.00002 0.00003 0.00004 -0.00018 0.00031 -0.00019 0.00030 -0.00006 0.00000 -0.00005 0.00001 0.00024 0.00033 0.00018 0.00026 0.00022 0.00008 0.00015 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00008 0.00003 0.00004 0.00000 0.00014 -0.00017 0.00003 0.00005 0.00022 0.00007 -0.00012 -0.00002 -0.00002 -0.00008 -0.00015 -0.00005 0.00010 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00033 0.00001 -0.00025 -0.00007 -0.00003 0.00000 0.00012 -0.00007 -0.00005 -0.00007 0.00005 0.00001 0.00005 -0.00016 0.00010 0.00001 -0.00001 0.00000 0.00005 0.00029 -0.00032 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00068 -0.00075 -0.00013 -0.00002 0.00128 0.00140 0.00062 -0.00024 0.00039 0.00066 -0.00029 0.00032 0.00003 -0.00019 -0.00005 -0.00019 0.00134 0.00123 0.00122 0.00111 0.00000 0.00003 0.00012 0.00015 0.00010 0.00061 -0.00003 0.00048 0.00016 0.00002 0.00002 -0.00012 -0.00037 0.00043 -0.00022 0.00058 -0.00002 0.00022 -0.00016 0.00008 -0.00031 -0.00059 -0.00035 -0.00063 0.00012 -0.00052 -0.00039 -0.00103 -0.00004 -0.00002 0.00011 0.00013 0.00006 0.00019 0.00004 0.00018 0.00003 -0.00008 0.00000 0.00005 0.00002 0.00013 -0.00013 0.00001 0.00005 0.00024 0.00011 -0.00012 0.00000 -0.00005 -0.00006 -0.00012 -0.00004 0.00008 0.00005 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00024 0.00003 -0.00020 -0.00004 -0.00006 -0.00003 0.00005 0.00005 -0.00009 -0.00008 0.00006 0.00002 -0.00007 -0.00001 0.00009 0.00004 -0.00009 0.00004 0.00006 0.00028 -0.00032 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00006 0.00004 0.00003 0.00007 -0.00010 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00055 -0.00062 0.00031 0.00000 0.00148 0.00116 0.00107 -0.00031 0.00044 0.00063 -0.00058 0.00016 0.00009 -0.00020 -0.00007 -0.00024 0.00113 0.00144 0.00141 0.00171 0.00007 0.00017 -0.00019 -0.00009 -0.00022 0.00037 0.00006 0.00065 0.00018 0.00005 0.00004 -0.00009 -0.00056 0.00075 -0.00042 0.00088 -0.00008 0.00022 -0.00021 0.00009 -0.00007 -0.00026 -0.00017 -0.00037 0.00034 -0.00044 -0.00024 -0.00102 -0.00003 -0.00001 0.00011 0.00013 0.00004 0.00022 0.00002 0.00020 2.37744 2.60825 2.66272 1.94909 2.48897 2.58637 2.58059 2.57550 2.58192 2.85339 2.67781 2.68176 2.69222 2.76952 2.68901 2.66647 2.06717 2.67182 2.07132 2.65797 2.06817 2.09719 2.07545 2.06978 2.07061 2.67991 2.06805 2.07063 2.09893 2.10502 2.07714 2.05178 2.04042 2.04514 2.05348 2.17052 2.05857 2.13731 2.05546 2.09042 2.15574 2.13505 1.99219 2.07830 2.08420 2.12065 2.07516 2.13171 2.07530 2.07392 2.07941 2.12986 2.10206 2.14320 2.03792 2.16345 2.01867 2.10107 2.15618 2.01912 2.10788 2.15750 2.02039 2.10527 2.07774 2.11175 2.09369 2.15066 2.02146 2.11106 3.08839 0.01714 -0.07364 3.08939 2.99873 -0.12142 3.13675 -0.00486 -0.00735 3.13226 0.01371 -3.11979 0.00034 -3.14105 0.00027 3.14146 -0.40378 2.71666 2.69927 -0.46348 3.12822 -0.00446 0.02265 -3.11003 -3.11975 -0.02705 -0.01681 3.07590 3.14098 0.00041 0.00033 -3.14024 0.00980 -3.13177 -3.13276 0.00885 -0.00064 3.14074 -3.14131 0.00007 -0.01093 3.13275 3.12156 -0.01795 -0.00160 3.13153 -3.09591 0.03722 0.00022 -3.14091 3.14076 -0.00037 -0.00055 3.14146 3.14059 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.006116 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.369317e-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 R23 R24 R25 R26 R27 R28 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 15 16 16 17 8 3 8 22 12 14 15 13 17 8 9 10 11 12 13 14 18 15 19 16 20 21 23 24 25 17 26 27 1.2581 1.3803 1.409 1.0314 1.3171 1.3686 1.3657 1.3629 1.3663 1.5098 1.417 1.4192 1.4247 1.4656 1.423 1.4111 1.0939 1.4138 1.0961 1.4066 1.0944 1.1098 1.0983 1.0953 1.0957 1.4182 1.0944 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 14 13 8 8 9 11 11 12 1 1 2 6 6 14 6 6 15 7 7 16 3 3 7 5 5 7 4 4 9 4 4 10 11 11 17 5 5 16 2 2 2 3 4 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 16 16 16 17 17 17 8 22 22 12 15 17 9 10 10 12 13 13 2 6 6 14 18 18 15 19 19 16 20 20 7 21 21 7 23 23 9 24 24 10 25 25 17 26 26 16 27 27 120.2458 120.6069 119.0227 117.5606 116.9108 117.1797 117.6529 124.359 117.9524 122.4632 117.7657 119.771 123.5192 122.33 114.1387 119.0753 119.4211 121.5017 118.8942 122.1221 118.9243 118.828 119.1411 122.0308 120.4397 122.7976 116.7626 123.9581 115.66 120.3819 123.5386 115.6909 120.7704 123.6141 115.7556 120.6289 119.0462 120.9951 119.9586 123.2222 115.822 120.9559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 22 3 3 22 22 2 2 15 15 14 14 17 17 13 13 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 18 18 6 6 19 19 7 7 20 20 11 11 26 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 3 3 8 8 8 8 12 12 14 14 15 15 13 13 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 1 6 1 6 7 21 9 24 10 25 7 23 16 27 1 2 1 2 14 18 14 18 15 19 15 19 16 20 16 20 3 21 3 21 5 23 5 23 4 24 4 24 4 25 4 25 17 26 17 26 5 27 5 176.9203 1.0176 -4.2372 177.0093 171.73 -7.0236 179.6614 -0.2602 -0.4465 179.429 0.819 -178.7604 0.0144 -179.9578 0.0193 180.0062 -23.1994 155.5709 154.5761 -26.6537 179.2298 -0.2655 1.3086 -178.1867 -178.7363 -1.5707 -0.9669 176.1987 179.9545 0.0206 0.0165 -179.9173 0.5935 -179.4803 -179.4697 0.4565 -0.0323 179.9387 -179.972 -0.001 -0.6222 179.5084 178.8622 -1.0072 -0.1109 179.4488 -177.3683 2.1914 0.014 -179.9607 179.9459 -0.0288 -0.0337 179.9801 179.9413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1545999999999 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332144 0.000000 2.766215 1.369124 0.000000 5.074118 5.012461 6.368766 0.000000 7.384718 6.044039 4.818645 10.967931 0.000000 2.406967 2.413522 3.692933 2.799038 8.455776 0.000000 4.986846 3.657393 2.390112 8.644396 2.431768 6.055699 0.000000 1.202964 1.428381 2.400172 4.306338 7.218088 1.507737 4.787586 0.000000 3.280764 3.261157 4.510743 2.426143 9.146564 1.397634 6.793685 2.515461 0.000000 3.280307 3.261637 4.511042 2.426143 9.147057 1.397656 6.794097 2.515409 2.422892 0.000000 4.895545 4.225613 2.856853 9.203613 2.812724 6.468016 1.406139 5.038942 7.246829 7.246951 0.000000 4.071346 2.311260 1.306498 7.221600 3.753559 4.722651 1.471519 3.599947 5.453636 5.454189 2.525607 0.000000 6.357024 4.800459 3.665938 9.659407 1.354879 7.211606 1.414304 6.052017 7.892967 7.893548 2.418737 2.489271 0.000000 4.546386 4.496832 5.810483 1.357645 10.395526 2.403812 8.072344 3.793226 1.406223 2.761225 8.598835 6.680557 9.107161 0.000000 4.546057 4.497151 5.810689 1.357664 10.395925 2.403814 8.072660 3.793179 2.761225 1.406205 8.598916 6.680974 9.107627 2.330656 0.000000 6.189890 5.619441 4.250328 10.598855 2.424030 7.857094 2.418550 6.414488 8.622114 8.622205 1.395859 3.788382 2.756301 9.982318 9.982377 0.000000 7.299252 6.366476 5.030510 11.376564 1.359381 8.721528 2.764385 7.355914 9.453074 9.453352 2.411891 4.234184 2.329259 10.772959 10.773176 1.404279 0.000000 3.350851 3.359028 4.423622 3.404621 8.879844 2.172314 6.581966 2.740298 1.089078 3.417525 6.982290 5.333492 7.674121 2.174304 3.849866 8.314562 9.147028 0.000000 3.350024 3.359840 4.424143 3.404629 8.880733 2.172323 6.582705 2.740187 3.417513 1.089076 6.982492 5.334482 7.675171 3.849864 2.174296 8.314708 9.147520 4.330918 0.000000 4.041121 3.852818 2.562138 8.665377 3.907607 5.876884 2.171795 4.387655 6.681325 6.681247 1.094885 2.764380 3.418331 8.055735 8.055657 2.169005 3.412782 6.425337 6.425168 0.000000 4.773743 2.645911 2.147451 7.130887 3.997322 4.910389 2.181779 4.065507 5.547694 5.548525 3.470163 1.100295 2.642785 6.641247 6.641898 4.600329 4.773853 5.485331 5.486818 3.843098 0.000000 3.229109 1.027668 2.101246 4.707107 6.277269 2.525726 4.032825 2.136356 3.211424 3.212261 4.861383 2.567876 4.956177 4.258397 4.258988 6.225925 6.797012 3.412188 3.413580 4.663346 2.451607 0.000000 6.789126 4.936289 4.024125 9.535865 2.080365 7.287173 2.195052 6.298469 7.907716 7.908492 3.427219 2.726154 1.096176 9.024177 9.024813 3.851615 3.300780 7.732972 7.734375 4.347446 2.411143 4.861797 0.000000 5.396046 5.343355 6.612391 2.087585 11.078520 3.412352 8.804426 4.696629 2.186302 3.858067 9.344260 7.431592 9.798020 1.097569 3.305268 10.708752 11.475618 2.530474 4.946272 8.818409 7.351761 5.071319 9.683150 0.000000 5.395570 5.343851 6.612734 2.087587 11.079209 3.412365 8.804963 4.696579 3.858066 2.186299 9.344415 7.432280 9.798813 3.305254 1.097569 10.708872 11.476002 4.946272 2.530493 8.818304 7.352827 5.072219 9.684226 4.170539 0.000000 6.488506 6.282198 4.932404 11.166623 3.401118 8.382267 3.411377 6.894648 9.155445 9.155371 2.162653 4.682649 3.844029 10.537919 10.537841 1.088139 2.169618 8.824576 8.824415 2.507003 5.577266 6.991855 4.938863 11.264530 11.264422 0.000000 8.311118 7.457250 6.115095 12.468751 2.086433 9.802205 3.859872 8.420341 10.529943 10.530193 3.418182 5.328620 3.301343 11.857570 11.857765 2.186648 1.096220 10.201099 10.201538 4.339051 5.835821 7.892686 4.162422 12.550932 12.551283 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4.436330 2.153672 4.688895 2.326827 0.000000 6.837062 4.905811 4.037506 9.615651 2.088072 7.268489 2.193623 6.275080 8.554182 7.258143 3.443341 2.725589 1.098282 9.602154 8.521602 3.863699 3.305733 8.836165 6.487375 4.353389 2.439162 4.765967 0.000000 4.969659 5.827967 7.059103 2.091003 11.862480 3.438876 9.444393 4.687420 2.184539 3.862894 9.796613 8.113505 10.598216 1.095271 3.304528 11.178412 12.102806 2.543107 4.955527 9.097670 8.177459 5.879346 10.600923 0.000000 5.817855 5.037198 6.370869 2.089518 10.496578 3.440883 8.367373 4.768181 3.861777 2.185866 9.207797 6.920765 9.146353 3.305896 1.095719 10.579723 11.122959 4.955039 2.502504 8.885312 6.501954 4.461232 8.793866 4.173160 0.000000 6.721324 6.372549 5.000886 11.408147 3.425530 8.561623 3.440864 7.075829 9.478352 9.256646 2.182070 4.708134 3.859407 10.849592 10.666841 1.094369 2.181486 9.220001 8.857504 2.550603 5.625081 7.032102 4.956645 11.630350 11.322006 0.000000 8.488219 7.499692 6.163790 12.644190 2.090806 9.906549 3.877275 8.529652 11.001154 10.330485 3.436060 5.340210 3.303929 12.292166 11.724008 2.193268 1.095732 10.922289 9.730626 4.367634 5.876794 7.870530 4.172420 13.172400 12.209147 2.528298 0.000000 1.8850587 0.1495266 0.1396049 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= 180 180 180 180 180 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 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 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= 7503 NPrTT= 39168 LenC2= 6253 LenP2D= 20666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.59D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -756.243036772022 -756.108962383371 0.134074388652 -756.412684299575 -0.303721916204 -756.451412395807 -0.038728096233 -756.464937629289 -0.013525233481 -756.467712086169 -0.002774456880 -756.467885693122 -0.000173606954 -756.467912678049 -0.000026984927 -756.467916768778 -0.000004090729 -756.468035415278 -0.000118646500 -756.468035189715 0.000000225563 -756.468035611491 -0.000000421776 -756.468035639591 -0.000000028100 -756.468035657159 -0.000000017568 -756.468035658153 -0.000000000994 -756.468035658194 -0.000000000040 -756.468035658214 -0.000000000021 -756.468035658216 -0.000000000002 -756.468035658 18 7.535064502468e+02 -3.788214972016e+03 1.265122500906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83555179e-02 6.31013057e-01 4.04626200e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016774675 -0.060836456 -0.038420138 0.003743108 -0.007883406 -0.005222024 0.000459525 -0.001944538 -0.001290650 0.011612041 0.003723948 0.001802577 -0.008394094 0.006762611 0.004686754 -0.013900645 -0.005046307 -0.002609895 0.011524559 0.009973835 0.005905307 0.010821420 0.063914104 0.040633915 0.005371324 -0.003272728 0.008204348 0.004716228 0.006248228 -0.006712992 0.005615069 -0.011234863 -0.007453729 -0.013818773 -0.003239303 -0.001512353 -0.002449873 0.000221678 0.000281843 0.003122838 -0.001759487 0.005011690 0.002744446 0.003906320 -0.003831859 -0.002370069 -0.005698871 -0.003585907 -0.007431689 0.002663624 0.001982966 -0.001398456 -0.002299494 0.002499601 -0.001628695 0.001252760 -0.003033794 0.001432801 0.001599726 0.000976680 0.005786467 0.003588450 0.002080030 0.002906666 0.002154605 0.001314426 0.001236548 0.000816204 0.000483356 -0.000617847 0.000443934 -0.000973800 -0.000545854 -0.000727192 0.000848498 -0.002044279 -0.003248644 -0.002004938 0.000281907 -0.000078738 -0.000059916 0.063914104 0.012743944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -756.479567719115 -756.479774420054 -0.000206700939 -756.479774069481 0.000000350573 -756.479775244866 -0.000001175385 -756.479820378755 -0.000045133889 -756.479819981683 0.000000397072 -756.479820554575 -0.000000572892 -756.479820573903 -0.000000019328 -756.479820600510 -0.000000026608 -756.479820601856 -0.000000001345 -756.479820601856 0.000000000000 -756.479820601892 -0.000000000037 -756.479820602 12 7.529586770395e+02 -3.771121659479e+03 1.256863323172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.761226 -14.089635 -14.066863 -14.019875 -14.012520 -10.030681 -9.969426 -9.959018 -9.958879 -9.955629 -9.952787 -9.949821 -9.946527 -9.945311 -9.936522 -9.934403 -9.930061 -0.989373 -0.943991 -0.884784 -0.878425 -0.812655 -0.765302 -0.743298 -0.715877 -0.713736 -0.642403 -0.606857 -0.593806 -0.585864 -0.572134 -0.559155 -0.514255 -0.494728 -0.479552 -0.458354 -0.448353 -0.440379 -0.430962 -0.419973 -0.409632 -0.404930 -0.397304 -0.381376 -0.373404 -0.369990 -0.366057 -0.345239 -0.340984 -0.338321 -0.286225 -0.276837 -0.264946 -0.262985 -0.258694 -0.229210 -0.222442 -0.218837 -0.213782 -0.118708 -0.093231 -0.072486 -0.069676 -0.029434 -0.013077 0.023854 0.064733 0.073126 0.078184 0.088131 0.097786 0.103019 0.123712 0.124641 0.133249 0.134633 0.138493 0.145078 0.156623 0.163469 0.182471 0.184253 0.196242 0.210173 0.218338 0.228800 0.235072 0.243097 0.249930 0.257955 0.262071 0.269237 0.272176 0.274628 0.285752 0.301384 0.308900 0.315446 0.317300 0.324205 0.335547 0.341954 0.347432 0.352565 0.355362 0.364191 0.373189 0.376946 0.380819 0.385229 0.391442 0.396719 0.400349 0.413985 0.418901 0.426630 0.434429 0.437064 0.445884 0.451254 0.452893 0.479419 0.510232 0.513870 0.548828 0.559319 0.565094 0.575603 0.583753 0.593529 0.599909 0.614272 0.617602 0.623654 0.634582 0.643116 0.655908 0.657059 0.670839 0.713014 0.734437 0.765837 0.797964 0.819243 0.828818 0.850829 0.857666 0.901995 0.909461 0.914446 0.916778 0.927865 0.952738 0.960836 0.985435 1.008579 1.038919 1.049715 1.077899 1.100308 1.126954 1.152434 1.159943 1.199023 1.268749 1.270835 1.291051 1.322017 1.369285 1.458471 1.466341 1.531125 1.666365 22.267490 22.292064 22.470115 22.485575 22.489804 22.559212 22.571354 22.576350 22.642124 22.648958 22.693895 22.704330 31.402535 31.486424 31.493285 31.523515 41.531795 29.117233 22.044915 22.046505 22.046685 22.046611 15.956715 15.953872 15.954312 15.955603 15.955574 15.954709 15.955934 15.954165 15.954257 15.953783 15.954705 15.955045 2.239964 2.416867 1.829803 1.830312 1.973896 1.735990 1.803671 1.660954 1.692941 1.752171 1.673855 1.580161 1.556367 1.572395 1.720071 1.322917 1.419819 1.097153 1.496330 1.430178 1.521277 1.439131 1.366638 1.560295 1.257028 1.382937 1.115607 1.975296 1.335820 1.361895 1.462837 1.459587 1.516283 1.386598 1.586034 1.235096 1.248901 1.810163 2.360168 1.742883 1.896350 1.892078 1.724288 1.741146 1.433634 1.590347 1.771305 2.055456 1.430496 2.027925 1.822999 1.767534 1.276091 1.396914 1.431078 1.788032 1.340775 1.319165 1.291104 1.331222 1.527205 1.850956 1.458226 1.234735 1.180949 1.240387 1.168142 1.988025 1.532868 1.331198 1.365366 1.467216 1.151853 1.259876 1.289280 2.080548 1.416352 1.427701 1.987681 1.473505 1.489681 1.510699 2.098991 1.680357 1.434625 1.586212 1.738125 1.825726 1.818285 2.003964 1.580635 1.939261 1.762128 2.001706 2.629288 2.276183 2.082797 2.092484 2.332925 2.115630 1.572887 2.009554 2.171108 2.811242 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.97974 0.85580 1.32347 1.03922 1.00410 0.44160 0.21357 0.36146 1.15922 0.83104 0.83482 0.73345 0.91599 0.99376 1.17414 0.11666 0.19008 0.46229 1.15990 0.83010 0.90277 0.77550 0.83490 1.16336 0.86594 -0.06742 0.20649 0.25929 1.15983 0.83028 0.89783 0.74522 1.14191 0.94148 0.81921 0.25427 -0.01992 0.22906 1.15981 0.83030 0.89450 0.74442 1.03139 1.06095 0.81786 0.05891 0.12447 0.28007 1.17440 0.81397 0.76039 0.43263 0.90447 0.90461 0.78579 -0.06960 -0.15494 0.16996 1.17436 0.81401 0.76043 0.40194 0.90358 0.92374 0.78314 -0.13710 -0.24985 0.20892 1.17451 0.81404 0.79126 0.22409 0.89015 0.85515 0.74972 0.10495 0.04261 0.16679 1.17439 0.81401 0.75632 0.56454 0.91008 0.93827 0.76340 -0.03162 0.18088 0.21103 1.17437 0.81404 0.75118 0.55609 0.92891 0.89912 0.79089 0.10270 0.06560 0.22754 1.17442 0.81404 0.76009 0.54495 0.94477 0.92906 0.72564 0.06712 0.11736 0.20397 1.17436 0.81411 0.76600 0.52980 0.90699 0.90627 0.78997 0.04342 0.19378 0.23450 1.17441 0.81409 0.76253 0.54321 0.87437 0.95226 0.75693 0.17057 0.17869 0.22712 1.17444 0.81418 0.77055 0.49728 0.94754 0.86553 0.76473 0.16601 0.11356 0.20665 1.17444 0.81417 0.76955 0.49484 0.88664 0.92345 0.76832 0.13841 0.14985 0.20571 1.17440 0.81413 0.75743 0.51085 0.91977 0.93805 0.75402 -0.05902 0.12753 0.24224 1.17445 0.81419 0.77129 0.49921 0.96452 0.86403 0.74339 0.16138 0.11416 0.21809 0.50752 0.21956 0.51418 0.26108 0.50934 0.19938 0.51186 0.28100 0.49292 0.21418 0.51604 0.24367 0.51507 0.23502 0.51534 0.23835 0.51279 0.25049 0.51560 0.23721 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.210653 -0.411452 0.069168 0.000820 -0.002700 0.278332 0.416821 0.186736 -0.281289 -0.310429 -0.281420 -0.359190 -0.454167 -0.320465 -0.325399 -0.179395 -0.324715 0.272925 0.224742 0.291277 0.207138 0.292896 0.240286 0.249902 0.246317 0.236719 0.247194 0.00000 -1.42095193e-01 8.06212906e-01 9.59743427e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3612 2.0492 0.2439 2.0950 -115.9114 -95.2380 -100.5484 9.5014 3.1425 -2.4053 -12.0121 8.6613 3.3508 9.5014 3.1425 -2.4053 -76.5061 14.0712 -2.8595 9.8891 -133.7233 -6.6076 9.5699 -2.2556 -2.1335 -18.3514 -9961.1203 -733.4830 -149.8188 176.3295 111.7578 59.7916 1.0324 -36.5508 11.3629 -1581.0199 -1579.8672 -151.4756 -59.9082 -9.8486 -13.1553 0 -756.4798206 7.114E-9 3.908E-5 -8.9307386,6.43947,2.4912686,7.0640552,2.3363709,-1.788302 C01 [X(C12H10N4O1)] -0.1420952 0.8062129 0.0959743 @ -0.000014735 0.000015725 -0.000026663 -0.000082681 -0.000086191 0.000016719 0.000052647 0.000006584 -0.000003932 -0.000026896 0.000087310 -0.000072182 0.000000039 0.000026742 -0.000005594 0.000090268 0.000028029 -0.000034330 -0.000018746 0.000016667 0.000041623 -0.000074442 0.000006697 0.000044704 0.000079932 0.000026758 0.000028166 -0.000068858 -0.000103559 -0.000023336 -0.000011611 -0.000009567 0.000007530 -0.000037501 0.000013918 -0.000083420 0.000022052 -0.000013743 0.000022165 -0.000076172 -0.000077071 0.000012007 0.000090151 -0.000007424 0.000087400 0.000009413 0.000014421 -0.000002791 0.000014488 -0.000032797 -0.000015957 0.000007222 0.000010873 -0.000016985 0.000004618 0.000042773 0.000027573 0.000000141 0.000000179 -0.000004542 0.000003974 0.000002068 0.000026509 0.000034168 0.000027682 -0.000020217 0.000000222 -0.000001105 -0.000004140 0.000009480 0.000008187 0.000015576 -0.000010775 -0.000001566 -0.000022959 0.000003028 0.000001817 -0.000002571 0.000000573 -0.000003407 0.000009645 216.1545999999999 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253355 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4603.inp" -scrdir="/scratch/" chk=000253355-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 000253355 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000093 0.000039 0.026531 0.008645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.165991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.8198312664 190 448 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 216.1545999999999 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350741 0.000000 2.803930 1.380268 0.000000 5.112942 5.149115 6.510947 0.000000 7.524806 6.072017 4.871449 11.115445 0.000000 2.427746 2.450503 3.742884 2.857531 8.522348 0.000000 5.086729 3.669704 2.416328 8.789814 2.459472 6.112480 0.000000 1.258074 1.409049 2.418648 4.365500 7.287244 1.509819 4.834532 0.000000 2.884405 3.700718 4.889216 2.449123 9.723094 1.416976 7.288301 2.504636 0.000000 3.695141 2.944146 4.300473 2.449837 8.756465 1.419189 6.472728 2.590800 2.430461 0.000000 5.053335 4.278284 2.898366 9.395246 2.850949 6.586194 1.424664 5.153055 7.620133 7.177253 0.000000 4.114143 2.306981 1.317096 7.359462 3.775218 4.753330 1.465594 3.601445 5.987790 5.036307 2.533597 0.000000 6.452287 4.804932 3.699011 9.786034 1.362890 7.246842 1.422991 6.082227 8.480156 7.426136 2.437913 2.498789 0.000000 4.281283 4.859488 6.140257 1.368584 10.917724 2.437696 8.513371 3.803570 1.411099 2.768159 8.943701 7.149479 9.633639 0.000000 4.842669 4.337886 5.704833 1.365661 10.106409 2.439679 7.859141 3.859956 2.766644 1.413823 8.587865 6.410883 8.763214 2.330214 0.000000 6.378106 5.680041 4.301388 10.801592 2.449699 7.990636 2.437324 6.548717 9.005866 8.571856 1.406562 3.800605 2.765924 10.340271 9.982981 0.000000 7.468645 6.408367 5.079982 11.550990 1.366264 8.822240 2.782062 7.459701 9.932310 9.237661 2.434452 4.245902 2.329220 11.212126 10.630592 1.418164 0.000000 2.579358 4.009904 4.995194 3.435109 9.811431 2.174243 7.368566 2.682768 1.093921 3.424821 7.513108 6.189827 8.640256 2.191126 3.860238 8.855117 9.883841 0.000000 4.062985 2.723939 3.965720 3.418109 8.070901 2.206740 5.904522 2.871927 3.443200 1.096072 6.740082 4.479655 6.736015 3.861677 2.167778 8.098975 8.646100 4.358980 0.000000 4.216353 3.913075 2.590421 8.869216 3.945190 6.017483 2.178525 4.526700 6.936272 6.772489 1.094428 2.758594 3.431261 8.301986 8.173484 2.192964 3.443425 6.726435 6.471801 0.000000 4.749818 2.573348 2.133036 7.190897 4.045780 4.849079 2.200989 3.979379 6.153566 4.846026 3.501695 1.109773 2.683043 7.167972 6.134796 4.638272 4.813145 6.519863 4.154438 3.852312 0.000000 3.250745 1.031389 2.102031 4.891191 6.237270 2.574920 3.994283 2.111708 3.909104 2.589527 4.870267 2.530396 4.898820 4.851521 3.916879 6.234042 6.775945 4.436330 2.153672 4.688895 2.326827 0.000000 6.837062 4.905811 4.037507 9.615652 2.088072 7.268489 2.193624 6.275081 8.554183 7.258144 3.443342 2.725589 1.098283 9.602154 8.521603 3.863700 3.305734 8.836165 6.487375 4.353390 2.439162 4.765968 0.000000 4.969658 5.827967 7.059103 2.091003 11.862481 3.438876 9.444393 4.687419 2.184539 3.862893 9.796612 8.113505 10.598216 1.095270 3.304528 11.178411 12.102806 2.543106 4.955527 9.097670 8.177459 5.879345 10.600924 0.000000 5.817854 5.037198 6.370868 2.089519 10.496578 3.440884 8.367372 4.768180 3.861777 2.185866 9.207797 6.920764 9.146353 3.305896 1.095720 10.579722 11.122959 4.955039 2.502504 8.885312 6.501954 4.461231 8.793866 4.173160 0.000000 6.721325 6.372550 5.000887 11.408148 3.425531 8.561623 3.440864 7.075829 9.478353 9.256646 2.182070 4.708134 3.859407 10.849592 10.666841 1.094369 2.181486 9.220001 8.857505 2.550603 5.625082 7.032103 4.956645 11.630350 11.322005 0.000000 8.488219 7.499692 6.163790 12.644190 2.090806 9.906548 3.877275 8.529652 11.001154 10.330485 3.436060 5.340210 3.303928 12.292165 11.724007 2.193269 1.095731 10.922289 9.730625 4.367634 5.876794 7.870530 4.172420 13.172400 12.209146 2.528298 0.000000 C12H10N4O 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 0 216.1545999999999 AuxInfo=1/0/N:16,11,9,10,17,14,15,13,12,7,6,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:27O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;;s1s2s6;s6;s6;s7;s3s7;s5s7;s4s9;s4s10;s11;s5s16;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8850588 0.1495266 0.1396049 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= 7503 NPrTT= 39168 LenC2= 6253 LenP2D= 20666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.59D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -756.253059565683 -756.017106992111 0.235952573573 -756.352228347105 -0.335121354995 -756.466977423934 -0.114749076829 -756.472162191070 -0.005184767136 -756.478760425937 -0.006598234867 -756.479644036092 -0.000883610155 -756.479733433540 -0.000089397448 -756.479759666362 -0.000026232822 -756.479762743845 -0.000003077483 -756.479824159050 -0.000061415205 -756.479823974629 0.000000184421 -756.479824334531 -0.000000359902 -756.479824350389 -0.000000015858 -756.479824370108 -0.000000019719 -756.479824371333 -0.000000001225 -756.479824371378 -0.000000000045 -756.479824371410 -0.000000000033 -756.479824371391 0.000000000020 -756.479824371 19 7.529586580785e+02 -3.771121587899e+03 1.256863274183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121643. 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= 18145 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= 9.20D-15 1.19D-09 XBig12= 9.27D+02 1.97D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 2.52D+02 3.31D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.62D+00 1.11D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 1.68D-03 3.88D-03. 72 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 3.04D-07 6.75D-05. 17 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.84D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 1.87D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.947 5.455 157.488 -4.321 -0.885 68.315 576.196 41.510 373.087 -6.799 1.018 108.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.700S 2018-02-15T05:19:51.000+01:00 -18.76123 -14.08964 -14.06686 -14.01988 -14.01252 -10.03068 -9.96943 -9.95902 -9.95888 -9.95563 -9.95279 -9.94982 -9.94653 -9.94531 -9.93652 -9.93440 -9.93006 -0.98937 -0.94399 -0.88478 -0.87843 -0.81266 -0.76530 -0.74330 -0.71588 -0.71374 -0.64240 -0.60686 -0.59381 -0.58586 -0.57213 -0.55915 -0.51425 -0.49473 -0.47955 -0.45835 -0.44835 -0.44038 -0.43096 -0.41997 -0.40963 -0.40493 -0.39730 -0.38138 -0.37340 -0.36999 -0.36606 -0.34524 -0.34098 -0.33832 -0.28623 -0.27684 -0.26495 -0.26298 -0.25869 -0.22921 -0.22244 -0.21884 -0.21378 -0.11871 -0.09323 -0.07249 -0.06968 -0.02944 -0.01308 0.02385 0.06473 0.07313 0.07818 0.08813 0.09778 0.10302 0.12371 0.12464 0.13325 0.13463 0.13849 0.14508 0.15662 0.16347 0.18247 0.18425 0.19624 0.21017 0.21834 0.22880 0.23507 0.24309 0.24992 0.25795 0.26207 0.26923 0.27218 0.27462 0.28575 0.30138 0.30890 0.31545 0.31730 0.32420 0.33554 0.34196 0.34743 0.35256 0.35536 0.36419 0.37319 0.37695 0.38082 0.38522 0.39144 0.39672 0.40034 0.41398 0.41890 0.42663 0.43443 0.43707 0.44588 0.45125 0.45289 0.47942 0.51023 0.51386 0.54882 0.55932 0.56509 0.57560 0.58375 0.59353 0.59991 0.61428 0.61760 0.62366 0.63458 0.64313 0.65591 0.65706 0.67084 0.71301 0.73443 0.76584 0.79797 0.81924 0.82882 0.85083 0.85767 0.90199 0.90946 0.91444 0.91678 0.92786 0.95274 0.96084 0.98544 1.00857 1.03892 1.04971 1.07789 1.10031 1.12695 1.15243 1.15994 1.19902 1.26875 1.27083 1.29106 1.32202 1.36929 1.45847 1.46633 1.53112 1.66636 22.26749 22.29206 22.47011 22.48557 22.48980 22.55921 22.57135 22.57635 22.64212 22.64896 22.69389 22.70433 31.40253 31.48642 31.49329 31.52351 41.53179 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.210642 -0.411422 0.069174 0.000833 -0.002700 0.278324 0.416814 0.186677 -0.281287 -0.310388 -0.281409 -0.359202 -0.454167 -0.320479 -0.325414 -0.179400 -0.324716 0.272925 0.224735 0.291272 0.207152 0.292894 0.240293 0.249901 0.246315 0.236723 0.247194 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 17 O N N N N C C C C C C C C C C C C -0.210642 -0.118528 0.069174 0.000833 -0.002700 0.278324 0.416814 0.186677 -0.008362 -0.085652 0.009864 -0.152050 -0.213874 -0.070578 -0.079100 0.057323 -0.077522 0.00000 -1.37865259e-01 -8.02590470e-01 -1.27323747e-01 3.30946672e+02 5.45521920e+00 1.57487682e+02 -4.32075206e+00 -8.84806505e-01 6.83152186e+01 -6.3827 -0.0008 -0.0008 -0.0006 3.1692 6.3106 29.3113 34.8416 44.3419 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 29.0610 34.7309 44.3347 64.5640 116.4130 128.9228 183.5137 227.7641 230.7501 253.2877 310.5604 362.3269 368.2659 389.6295 420.3981 460.0673 511.5801 521.5207 606.6516 635.5399 659.4899 663.3979 670.2092 690.9559 716.9688 752.5992 824.1934 824.7328 838.3928 890.0392 898.1412 906.8793 940.2389 957.6349 958.0170 965.9331 987.9155 1001.1347 1007.4927 1026.3811 1028.7471 1061.9125 1087.0158 1107.4717 1130.8344 1198.3896 1218.9001 1240.2578 1249.3823 1299.7298 1312.5621 1323.7043 1327.9897 1350.9354 1399.4394 1406.7322 1460.2106 1464.8150 1507.3426 1542.3473 1547.0653 1576.9859 1585.2427 1587.0397 1623.6548 2970.6951 3107.4798 3125.4583 3136.9474 3143.4975 3150.1975 3155.7819 3174.2774 3174.9086 3383.9543 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