Gaussian 09 GINC-KIMIK2075 CBGUSER 000211584 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31608.inp" -scrdir="/scratch/" chk=000211584.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 000211584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 2 3 3 4 4 4 5 6 6 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 7 8 5 7 15 7 9 5 6 12 10 11 14 9 16 17 18 19 13 20 13 21 22 23 24 25 26 27 28 1.4238 1.4667 1.4295 1.3855 1.0295 1.3111 1.4838 1.4208 1.4091 1.4973 1.4034 1.4039 1.4966 1.5514 1.0991 1.099 1.1091 1.1091 1.3945 1.0941 1.3942 1.0872 1.0982 1.1005 1.1005 1.0901 1.0993 1.0979 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 5 5 7 7 5 5 6 2 2 4 4 4 11 1 1 2 1 1 1 9 9 16 3 3 3 8 8 18 5 5 13 6 6 13 4 4 4 22 22 23 10 10 11 6 6 6 26 26 27 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 7 15 15 9 6 12 12 4 10 10 11 14 14 2 3 3 9 16 17 16 17 17 8 18 19 18 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 106.1884 126.5465 117.5535 115.9 108.1111 118.3984 122.2682 119.3333 117.6851 121.4448 120.8701 120.3841 120.5817 119.0342 109.6173 115.6691 134.7135 104.846 105.4654 105.4642 114.2773 114.279 111.4492 105.1852 109.5048 109.5021 112.6373 112.6353 107.3378 119.4992 121.1375 119.3633 120.2571 119.9222 119.8207 114.253 110.8148 110.8343 106.5833 106.5459 107.4597 120.5911 119.4117 119.9973 111.3256 112.5465 111.3036 106.9666 107.442 106.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 7 7 7 7 7 15 15 5 5 15 15 9 9 7 7 7 6 6 12 12 5 5 12 12 5 5 5 6 6 6 2 2 4 4 4 4 14 14 4 4 4 11 11 11 1 1 1 16 16 16 17 17 17 5 5 20 20 6 6 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 5 5 5 5 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 2 3 9 16 17 4 10 4 10 1 3 1 3 1 2 8 18 19 2 10 2 10 11 14 11 14 22 23 24 22 23 24 13 20 13 20 13 21 13 21 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 11 25 11 25 10 25 10 25 179.9825 -0.003 0.0089 -120.9665 120.9857 -179.8476 0.1698 0.0524 -179.9301 179.9003 -0.1181 -0.0012 179.9804 -0.0047 -179.9855 0.01 -121.2714 121.2875 179.9971 -0.0202 0.0188 -179.9986 0.0172 -179.9886 179.9962 -0.0096 -0.4332 119.9757 -120.8079 179.5886 -60.0024 59.214 179.9934 -0.0077 0.0114 -179.9896 -0.0056 179.9944 -179.9999 0.0001 59.6615 179.7454 -60.1805 -120.3442 -0.2603 119.8138 -0.0114 119.1999 -119.2183 114.9612 -125.8275 -4.2457 -114.9834 4.2279 125.8097 0.0007 179.9973 -179.9983 -0.0016 -0.0036 179.9998 179.9964 -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|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5817 LenP2D= 19597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.71D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00802 0.00812 0.01302 0.01449 0.01500 0.01531 0.01583 0.01752 0.01884 0.01907 0.02030 0.02094 0.02106 0.02133 0.02141 0.02164 0.04420 0.04862 0.05409 0.05828 0.06748 0.07101 0.07200 0.07248 0.10287 0.10717 0.11193 0.11836 0.14819 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16265 0.21937 0.22088 0.23189 0.23557 0.24003 0.24889 0.24945 0.24999 0.25271 0.26838 0.32564 0.32665 0.32693 0.32831 0.33168 0.33530 0.33622 0.33706 0.33722 0.33759 0.33783 0.33788 0.33906 0.34304 0.34435 0.34802 0.35123 0.37260 0.40163 0.40966 0.41214 0.42534 0.43188 0.45031 0.46069 0.47053 0.47299 0.55569 0.62598 RFO step: Lambda=-8.25562507D-06 EMin= 4.16566978D-03 1 2 3 0.00141999 0.00000113 0.00000000 0.00000076 0.00000032 0.00000032 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.71064 2.82257 2.68929 2.60003 1.92584 2.47262 2.82372 2.70568 2.69590 2.87922 2.68283 2.67723 2.87235 2.97016 2.08387 2.08386 2.08820 2.08819 2.66001 2.06530 2.66644 2.07146 2.08526 2.09189 2.09175 2.07081 2.09322 2.08488 2.09337 1.83087 2.24164 2.05769 1.98386 1.86657 2.06982 2.14673 2.06664 2.07439 2.09867 2.11013 2.09584 2.10179 2.08555 1.93581 2.05803 2.28934 1.82039 1.87842 1.87848 1.97936 1.97946 1.91963 1.84892 1.91359 1.91359 1.95320 1.95308 1.88135 2.08489 2.07629 2.12201 2.10243 2.08165 2.09910 2.00633 1.93688 1.93672 1.85777 1.85686 1.86125 2.10326 2.08246 2.09747 1.95426 1.93284 1.95406 1.87871 1.86144 1.87848 3.14116 -0.00007 0.00036 -2.10699 2.10785 3.14144 -0.00024 -0.00056 3.14094 -3.14102 0.00016 0.00097 -3.14104 -0.00027 -3.14142 0.00048 -2.11008 2.11089 3.14130 -0.00020 0.00047 -3.14103 0.00011 -3.14154 3.14098 -0.00067 -0.00922 2.09995 -2.11707 3.13313 -1.04088 1.02528 -3.14143 -0.00015 0.00007 3.14135 0.00011 -3.14128 -3.14143 0.00036 1.04093 3.13793 -1.04868 -2.10072 -0.00372 2.09285 -0.00052 2.08421 -2.08517 2.03801 -2.16044 -0.04664 -2.03916 0.04557 2.15938 0.00016 -3.14154 -3.14111 0.00037 -0.00025 3.14145 3.14114 -0.00034 -0.00059 0.00050 0.00000 0.00028 0.00004 0.00015 0.00018 -0.00013 -0.00025 -0.00005 0.00035 -0.00038 -0.00008 -0.00032 -0.00009 -0.00009 -0.00004 -0.00005 -0.00058 0.00003 -0.00015 -0.00012 -0.00018 -0.00013 -0.00014 -0.00007 -0.00017 -0.00017 -0.00017 0.00023 0.00000 -0.00007 0.00007 0.00006 0.00005 0.00011 -0.00016 0.00026 -0.00009 -0.00017 0.00000 0.00000 0.00000 0.00032 -0.00013 -0.00019 -0.00019 -0.00001 -0.00001 0.00007 0.00007 0.00003 0.00004 0.00000 0.00000 -0.00009 -0.00008 0.00013 0.00000 -0.00022 0.00022 0.00008 0.00001 -0.00008 0.00001 -0.00006 -0.00005 0.00003 0.00001 0.00007 0.00004 0.00005 -0.00010 -0.00009 0.00004 -0.00009 0.00004 0.00008 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00009 -0.00011 -0.00007 0.00009 0.00006 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00027 0.00000 0.00012 0.00000 -0.00004 -0.00006 -0.00019 -0.00013 -0.00012 -0.00014 -0.00018 -0.00005 -0.00003 -0.00003 0.00002 0.00002 -0.00021 0.00006 -0.00014 -0.00007 -0.00008 -0.00005 -0.00005 -0.00005 -0.00007 -0.00004 -0.00008 -0.00009 -0.00061 0.00016 0.00045 -0.00001 -0.00011 0.00023 -0.00013 0.00042 -0.00050 0.00008 0.00004 -0.00002 -0.00002 0.00008 0.00007 -0.00015 0.00011 -0.00026 -0.00026 0.00010 0.00010 0.00015 -0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00010 -0.00002 -0.00005 0.00007 0.00004 0.00001 -0.00005 0.00008 -0.00010 -0.00009 0.00004 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00011 0.00004 -0.00011 0.00006 0.00008 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00002 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00004 -0.00020 -0.00025 -0.00015 0.00019 0.00013 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00149 0.00176 0.00016 0.00062 0.00000 0.00022 0.00069 -0.00034 -0.00039 0.00002 0.00107 -0.00079 -0.00003 -0.00094 -0.00024 -0.00024 -0.00018 -0.00019 -0.00114 0.00002 -0.00021 -0.00025 -0.00043 -0.00035 -0.00036 -0.00014 -0.00044 -0.00047 -0.00044 0.00104 0.00081 -0.00072 -0.00009 0.00023 0.00041 0.00010 -0.00052 0.00046 0.00018 -0.00064 -0.00013 0.00006 0.00007 0.00136 -0.00066 -0.00070 -0.00100 -0.00079 -0.00075 0.00053 0.00056 0.00115 0.00038 -0.00016 -0.00010 -0.00080 -0.00080 0.00144 0.00006 -0.00158 0.00152 0.00016 0.00015 -0.00032 -0.00011 -0.00027 -0.00029 0.00024 0.00005 0.00045 0.00014 0.00043 -0.00057 -0.00056 0.00015 -0.00054 0.00036 0.00032 0.00034 0.00015 -0.00013 -0.00001 0.00028 -0.00025 -0.00094 -0.00090 -0.00062 -0.00057 0.00041 0.00074 0.00010 0.00042 0.00021 -0.00013 -0.00019 0.00063 -0.00097 -0.00002 -0.00007 -0.00009 -0.00013 0.00008 0.00001 0.00014 0.00007 -0.00094 -0.00091 -0.00071 -0.00100 -0.00097 -0.00077 -0.00005 0.00001 0.00000 0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00020 0.00039 0.00056 0.00014 0.00032 0.00050 0.00012 -0.00028 0.00045 -0.00117 -0.00157 -0.00085 0.00135 0.00095 0.00167 0.00006 0.00005 0.00000 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 -0.00159 0.00166 -0.00010 0.00063 0.00012 0.00021 0.00065 -0.00041 -0.00058 -0.00011 0.00095 -0.00094 -0.00022 -0.00099 -0.00028 -0.00028 -0.00016 -0.00017 -0.00135 0.00008 -0.00035 -0.00032 -0.00051 -0.00040 -0.00041 -0.00019 -0.00051 -0.00051 -0.00051 0.00095 0.00020 -0.00056 0.00036 0.00023 0.00030 0.00034 -0.00064 0.00088 -0.00032 -0.00056 -0.00009 0.00004 0.00005 0.00144 -0.00059 -0.00085 -0.00088 -0.00105 -0.00101 0.00063 0.00066 0.00130 0.00030 -0.00015 -0.00009 -0.00082 -0.00082 0.00154 0.00003 -0.00163 0.00159 0.00020 0.00017 -0.00036 -0.00003 -0.00036 -0.00038 0.00027 0.00009 0.00049 0.00011 0.00045 -0.00057 -0.00067 0.00020 -0.00065 0.00041 0.00040 0.00040 0.00014 -0.00013 -0.00001 0.00023 -0.00020 -0.00095 -0.00092 -0.00062 -0.00059 0.00044 0.00075 0.00012 0.00043 0.00020 -0.00013 -0.00018 0.00070 -0.00103 -0.00004 -0.00007 -0.00009 -0.00012 0.00008 0.00002 0.00013 0.00007 -0.00097 -0.00091 -0.00078 -0.00102 -0.00096 -0.00083 -0.00003 0.00003 0.00000 0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00017 0.00038 0.00058 0.00011 0.00032 0.00052 0.00011 -0.00034 0.00049 -0.00137 -0.00183 -0.00100 0.00153 0.00108 0.00191 0.00007 0.00005 0.00000 -0.00002 -0.00006 -0.00004 -0.00004 -0.00003 2.70906 2.82423 2.68919 2.60066 1.92597 2.47283 2.82438 2.70527 2.69532 2.87911 2.68378 2.67629 2.87213 2.96916 2.08359 2.08358 2.08804 2.08802 2.65866 2.06538 2.66609 2.07114 2.08476 2.09149 2.09135 2.07062 2.09271 2.08437 2.09286 1.83182 2.24184 2.05713 1.98422 1.86679 2.07013 2.14706 2.06600 2.07527 2.09835 2.10956 2.09576 2.10184 2.08559 1.93726 2.05744 2.28849 1.81951 1.87737 1.87747 1.97999 1.98011 1.92093 1.84922 1.91344 1.91349 1.95238 1.95226 1.88290 2.08492 2.07467 2.12360 2.10263 2.08181 2.09874 2.00630 1.93652 1.93634 1.85804 1.85695 1.86173 2.10337 2.08291 2.09690 1.95359 1.93304 1.95341 1.87913 1.86184 1.87888 3.14131 -0.00020 0.00036 -2.10676 2.10766 3.14049 -0.00116 -0.00118 3.14035 -3.14058 0.00091 0.00109 -3.14061 -0.00007 -3.14155 0.00030 -2.10937 2.10986 3.14126 -0.00027 0.00038 -3.14115 0.00019 -3.14151 3.14111 -0.00060 -0.01019 2.09905 -2.11785 3.13211 -1.04184 1.02445 -3.14147 -0.00012 0.00006 3.14141 0.00009 -3.14131 -3.14139 0.00039 1.04110 3.13831 -1.04810 -2.10061 -0.00340 2.09338 -0.00040 2.08387 -2.08468 2.03664 -2.16227 -0.04764 -2.03763 0.04665 2.16128 0.00023 -3.14149 -3.14111 0.00036 -0.00031 3.14141 3.14110 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000131 0.005201 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.574707e-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 R29 1 1 2 2 2 3 3 4 4 4 5 6 6 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 7 8 5 7 15 7 9 5 6 12 10 11 14 9 16 17 18 19 13 20 13 21 22 23 24 25 26 27 28 1.4344 1.4936 1.4231 1.3759 1.0191 1.3085 1.4943 1.4318 1.4266 1.5236 1.4197 1.4167 1.52 1.5717 1.1027 1.1027 1.105 1.105 1.4076 1.0929 1.411 1.0962 1.1035 1.107 1.1069 1.0958 1.1077 1.1033 1.1078 -DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 5 5 7 7 5 5 6 2 2 4 4 4 11 1 1 2 1 1 1 9 9 16 3 3 3 8 8 18 5 5 13 6 6 13 4 4 4 22 22 23 10 10 11 6 6 6 26 26 27 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 7 15 15 9 6 12 12 4 10 10 11 14 14 2 3 3 9 16 17 16 17 17 8 18 19 18 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 104.9013 128.4364 117.8968 113.6669 106.9463 118.592 122.9983 118.4096 118.8538 120.2449 120.9013 120.083 120.4239 119.4931 110.914 117.9163 131.1697 104.3009 107.6256 107.6287 113.4088 113.4146 109.9867 105.9352 109.6409 109.6404 111.9101 111.903 107.7936 119.4552 118.9629 121.582 120.4606 119.2697 120.2698 114.9541 110.975 110.966 106.4424 106.3904 106.6415 120.5079 119.3159 120.1761 111.9706 110.7436 111.9594 107.6423 106.6529 107.629 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 7 7 7 7 7 15 15 5 5 15 15 9 9 7 7 7 6 6 12 12 5 5 12 12 5 5 5 6 6 6 2 2 4 4 4 4 14 14 4 4 4 11 11 11 1 1 1 16 16 16 17 17 17 5 5 20 20 6 6 21 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 5 5 5 5 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 2 3 9 16 17 4 10 4 10 1 3 1 3 1 2 8 18 19 2 10 2 10 11 14 11 14 22 23 24 22 23 24 13 20 13 20 13 21 13 21 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 11 25 11 25 10 25 10 179.9754 -0.0041 0.0207 -120.7216 120.7712 179.9912 -0.014 -0.0322 179.9626 -179.9669 0.009 0.0557 -179.9684 -0.0157 -179.9903 0.0277 -120.8986 120.9453 179.9833 -0.0115 0.027 -179.9678 0.0064 -179.9967 179.9647 -0.0384 -0.5283 120.3184 -121.2994 179.5154 -59.6379 58.7442 -179.9909 -0.0086 0.0039 179.9861 0.0064 -179.9824 -179.9905 0.0207 59.6407 179.7899 -60.0852 -120.3624 -0.2131 119.9117 -0.0295 119.4167 -119.4712 116.7695 -123.7843 -2.6723 -116.8352 2.611 123.7231 0.0092 -179.9969 -179.9726 0.0213 -0.0144 179.9918 179.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295960 0.000000 2.315900 2.488845 0.000000 4.703018 2.439085 4.562899 0.000000 3.683437 1.429467 3.166520 1.420763 0.000000 6.018687 3.723895 5.530493 1.409126 2.430749 0.000000 1.423832 1.385473 1.311056 3.757285 2.514274 4.939577 0.000000 1.466666 3.555803 2.411343 5.994202 4.819850 7.234497 2.311455 0.000000 2.392466 3.644453 1.483847 5.926781 4.571583 6.974758 2.264988 1.551383 0.000000 4.377281 2.471070 3.039328 2.456503 1.403445 2.811260 2.987817 5.201497 4.521463 0.000000 6.457143 4.224327 5.447922 2.440842 2.795187 1.403885 5.186264 7.484432 6.931757 2.422238 0.000000 4.797851 2.884275 5.338140 1.497264 2.555736 2.508906 4.258549 6.230099 6.523398 3.840447 3.803939 0.000000 5.760218 3.736707 4.366555 2.819123 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0.93957 0.96485 0.98932 1.01155 1.01193 1.03113 1.04025 1.05118 1.08095 1.08966 1.14750 1.16385 1.16750 1.17027 1.19738 1.21642 1.23534 1.24245 1.28240 1.38858 1.40881 1.43198 1.48475 1.51833 1.74911 22.30964 22.41989 22.50558 22.56497 22.59603 22.61124 22.63298 22.65632 22.69457 22.73809 22.83493 31.50783 31.54133 41.52999 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 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3.432942 3.447480 5.066523 7.123699 6.107996 2.166267 2.178592 5.465950 1.095826 4.714897 5.499297 7.807972 7.809102 6.380234 6.379764 2.516656 2.514395 6.038177 5.940053 5.940086 0.000000 7.425558 5.246836 7.319864 2.889615 4.235420 2.190235 6.576452 8.781008 8.711878 4.893187 3.283785 2.886803 4.503808 1.107683 5.170842 9.425578 9.255092 9.197426 9.367889 5.964728 3.503835 3.944114 2.412376 2.981415 5.404341 0.000000 8.198733 5.897643 7.657043 3.471287 4.629168 2.171510 7.142382 9.447496 9.129120 4.853017 2.615994 4.014524 4.025353 1.103268 6.059255 10.053663 10.054013 9.632663 9.633240 5.928034 2.336069 5.112368 3.926864 3.916026 4.704630 1.784634 0.000000 7.429111 5.249985 7.321379 2.892413 4.237229 2.190157 6.579112 8.783892 8.713712 4.892937 3.281101 2.893275 4.501683 1.107764 5.175442 9.256784 9.429901 9.369852 9.198538 5.964581 3.499672 3.946579 3.004835 2.405956 5.401284 1.776902 1.784548 0.000000 1.6969075 0.3549842 0.2957805 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6328 NPrTT= 32214 LenC2= 5818 LenP2D= 19553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.03D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.202848280406 -611.223657399605 -0.020809119199 -611.390526919735 -0.166869520130 -610.854667475349 0.535859444386 -611.424721922462 -0.570054447113 -611.477180619638 -0.052458697176 -611.477921173583 -0.000740553945 -611.477961390847 -0.000040217265 -611.477977200437 -0.000015809590 -611.477933613485 0.000043586952 -611.477933616715 -0.000000003229 -611.477933826656 -0.000000209942 -611.477933931101 -0.000000104445 -611.477933942390 -0.000000011289 -611.477933942628 -0.000000000238 -611.477933942704 -0.000000000076 -611.477933942709 -0.000000000005 -611.477933943 17 6.088560412337e+02 -3.134271470171e+03 1.058786192682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49146110e-01 -7.94845697e-01 1.93965473e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011326999 -0.013344668 0.000219707 -0.000998269 0.012173626 -0.000322247 0.018417136 0.003908521 -0.000254485 -0.004414534 0.005178894 -0.000012858 -0.010348488 -0.012396597 0.000443555 0.005119201 0.003484381 -0.000145343 -0.004043276 -0.006254114 0.000207097 -0.008117280 -0.007321192 0.000253934 -0.001700319 0.008158187 -0.000178009 -0.011925228 0.011229677 -0.000122842 0.005221883 0.002515236 -0.000126380 0.000019619 -0.008340342 0.000168232 -0.000114658 0.009180213 -0.000199731 0.007441567 -0.005005378 -0.000000227 -0.005176129 0.010603132 -0.000224518 -0.006092256 0.001710151 0.000188239 -0.006109896 0.001695526 -0.000140692 0.000537355 -0.001629942 0.001746695 0.000508641 -0.001718562 -0.001694433 -0.001920908 -0.004235937 0.000089680 0.005699055 0.001586622 -0.000121621 -0.000689819 -0.003534581 0.000128238 0.002080266 -0.002944396 -0.002227161 0.002155886 -0.002804195 0.002253964 -0.000331109 0.003826025 -0.000073964 0.001120566 -0.004839811 -0.003114852 0.001100329 0.003809203 -0.000095085 0.001233666 -0.004689681 0.003355107 0.018417136 0.005315302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.482404852301 -611.483208514856 -0.000803662555 -611.483109625868 0.000098888987 -611.483230891633 -0.000121265765 -611.483235971495 -0.000005079862 -611.483213425225 0.000022546270 -611.483213155320 0.000000269905 -611.483213734352 -0.000000579032 -611.483213793983 -0.000000059632 -611.483213822813 -0.000000028829 -611.483213825050 -0.000000002238 -611.483213825080 -0.000000000030 -611.483213825078 0.000000000003 -611.483213825 13 6.084553972435e+02 -3.123213787292e+03 1.053508711437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794554 -14.037736 -13.978972 -10.012451 -9.957867 -9.945992 -9.931542 -9.910313 -9.906397 -9.901925 -9.891808 -9.889240 -9.887602 -9.882874 -0.989347 -0.875006 -0.821165 -0.769306 -0.699933 -0.699113 -0.669001 -0.631963 -0.605308 -0.580121 -0.567920 -0.527529 -0.495492 -0.477693 -0.446602 -0.445336 -0.425321 -0.407109 -0.395248 -0.390208 -0.383942 -0.366414 -0.366106 -0.352864 -0.351973 -0.351704 -0.350178 -0.334238 -0.308242 -0.306568 -0.300973 -0.289027 -0.259561 -0.217668 -0.208934 -0.202687 -0.175806 -0.026693 -0.023748 0.025172 0.029107 0.054424 0.088460 0.097332 0.104826 0.107260 0.111853 0.116998 0.122269 0.138420 0.142595 0.144206 0.149031 0.155107 0.160405 0.172185 0.196154 0.198264 0.203596 0.204936 0.220209 0.231409 0.233361 0.237221 0.246652 0.246991 0.253055 0.275701 0.279386 0.284371 0.300469 0.305064 0.320200 0.327264 0.334766 0.340996 0.341441 0.358378 0.363713 0.370826 0.379589 0.384603 0.389436 0.390187 0.394790 0.403865 0.407618 0.418175 0.437291 0.443696 0.456654 0.461856 0.465241 0.490515 0.527077 0.551998 0.554363 0.570549 0.607713 0.621448 0.623261 0.634987 0.667421 0.678642 0.712264 0.732054 0.760865 0.783555 0.784166 0.817728 0.845446 0.869235 0.897053 0.920197 0.924620 0.937371 0.960303 0.985672 1.003896 1.006358 1.032123 1.035246 1.048394 1.082333 1.087212 1.145703 1.156459 1.159863 1.163761 1.195094 1.213292 1.228778 1.234674 1.283866 1.388257 1.407821 1.433554 1.482407 1.519265 1.734740 22.309608 22.418313 22.505926 22.565147 22.589964 22.604642 22.626998 22.652471 22.682438 22.726402 22.816267 31.506264 31.538496 41.521180 29.116910 22.044770 22.047210 15.956889 15.958886 15.956528 15.957866 15.955196 15.955769 15.956003 15.955504 15.955958 15.954907 15.953843 2.300354 2.032018 2.120085 1.519159 1.472968 1.609745 1.626210 1.541770 1.475929 1.575252 1.619846 1.494364 1.634010 1.500799 1.646051 1.037688 1.189732 1.343943 1.668317 0.906045 1.563830 1.373161 1.208340 1.009890 1.189136 1.245193 1.217413 1.186998 2.010748 1.174981 1.454252 1.455137 1.508412 1.975939 1.780015 1.296123 1.537609 1.605174 1.448667 2.041800 1.815828 1.455549 1.638989 1.153127 1.412044 1.166895 1.652618 1.615674 1.059079 0.997917 1.282730 1.115210 1.678754 1.532403 1.144877 1.434693 1.349574 1.302351 1.417695 0.809174 0.972329 1.009152 1.942828 1.190945 1.573787 1.377256 1.531989 1.589893 1.484477 1.803078 1.245337 1.824707 1.477250 2.116549 1.434917 2.199805 1.292994 2.145365 0.924151 1.890870 2.175410 2.438257 1.472905 1.859828 1.905001 2.280912 1.407891 1.804348 2.036962 2.509578 1.541052 2.032805 1.475367 2.226129 2.821599 1.585037 2.484103 2.480886 2.057106 2.343393 2.065557 3.279762 2.433628 2.087189 2.228339 2.650618 2.329283 2.537264 2.711533 2.686905 2.585212 3.078223 2.746866 2.870041 2.904165 3.014511 2.933643 2.944192 2.524139 2.844922 2.714826 2.939239 2.506727 2.731692 2.760026 2.773849 2.570432 2.664054 2.859327 2.825847 2.765067 2.614266 3.023817 2.941032 2.714605 3.189174 3.569553 3.743653 3.106093 5.243232 57.411082 57.400527 57.407128 57.407232 57.382249 57.404095 57.401335 57.399628 57.390262 57.396678 57.384307 80.071857 80.070331 105.843952 6.084553972435D+02 PT665.700S 2017-11-19T11:53:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.307438 -0.453212 -0.140529 0.072379 0.313742 0.433990 0.213163 -0.314970 -0.467042 -0.375342 -0.489753 -0.790764 -0.234821 -0.830979 0.312232 0.229010 0.229028 0.229676 0.229669 0.314195 0.236300 0.201281 0.240628 0.240304 0.226810 0.222724 0.236689 0.223030 0.00000 -9.94599 -9.93154 -9.91031 -9.90640 -9.90192 -9.89181 -9.88924 -9.88760 -9.88287 -0.98935 -0.87501 -0.82116 -0.76931 -0.69993 -0.69911 -0.66900 -0.63196 -0.60531 -0.58012 -0.56792 -0.52753 -0.49549 -0.47769 -0.44660 -0.44534 -0.42532 -0.40711 -0.39525 -0.39021 -0.38394 -0.36641 -0.36611 -0.35286 -0.35197 -0.35170 -0.35018 -0.33424 -0.30824 -0.30657 -0.30097 -0.28903 -0.25956 -0.21767 -0.20893 -0.20269 -0.17581 -0.02669 -0.02375 0.02517 0.02911 0.05442 0.08846 0.09733 0.10483 0.10726 0.11185 0.11700 0.12227 0.13842 0.14259 0.14421 0.14903 0.15511 0.16041 0.17218 0.19615 0.19826 0.20360 0.20494 0.22021 0.23141 0.23336 0.23722 0.24665 0.24699 0.25306 0.27570 0.27939 0.28437 0.30047 0.30506 0.32020 0.32726 0.33477 0.34100 0.34144 0.35838 0.36371 0.37083 0.37959 0.38460 0.38944 0.39019 0.39479 0.40387 0.40762 0.41817 0.43729 0.44370 0.45665 0.46186 0.46524 0.49052 0.52708 0.55200 0.55436 0.57055 0.60771 0.62145 0.62326 0.63499 0.66742 0.67864 0.71226 0.73205 0.76087 0.78356 0.78417 0.81773 0.84545 0.86923 0.89705 0.92020 0.92462 0.93737 0.96030 0.98567 1.00390 1.00636 1.03212 1.03525 1.04839 1.08233 1.08721 1.14570 1.15646 1.15986 1.16376 1.19509 1.21329 1.22878 1.23467 1.28387 1.38826 1.40782 1.43355 1.48241 1.51927 1.73474 22.30961 22.41831 22.50593 22.56515 22.58996 22.60464 22.62700 22.65247 22.68244 22.72640 22.81627 31.50626 31.53850 41.52118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85928 0.95325 0.90079 0.94967 1.13126 1.32012 0.18748 0.38541 0.49231 1.15901 0.83127 0.81507 0.73272 0.95509 0.99789 1.20007 0.09894 0.17724 0.47382 1.15978 0.83036 0.88041 0.76391 0.92078 1.02929 0.96461 0.06515 0.21765 0.31799 1.17433 0.81392 0.74495 0.43524 0.90648 0.87850 0.81004 -0.01974 -0.05854 0.23277 1.17439 0.81397 0.76145 0.33825 0.82575 0.92623 0.81682 -0.05375 -0.11117 0.21150 1.17441 0.81396 0.75548 0.39636 0.89259 0.91687 0.76654 -0.20093 -0.13644 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H H H H H H H H H H H H -0.312012 -0.441130 -0.149926 0.082045 0.296549 0.414421 0.219695 -0.304711 -0.466254 -0.372226 -0.469936 -0.793914 -0.242563 -0.819442 0.313086 0.227343 0.227353 0.231005 0.231000 0.320786 0.229207 0.204256 0.238397 0.238114 0.222677 0.221880 0.232172 0.222126 0.00000 -3.44579626e-01 -7.54889880e-01 1.98653350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8758 -1.9187 0.0505 2.1098 -63.4341 -80.5229 -86.3583 -3.2237 -0.2313 -0.2331 13.3376 -3.7511 -9.5865 -3.2237 -0.2313 -0.2331 -66.8692 9.6610 -18.2543 16.6737 9.4403 -4.3346 -11.7677 -2.6636 -6.3543 -0.9998 -3347.8996 -869.0604 -119.1876 38.8962 8.4763 62.2679 7.8054 16.4180 8.3994 -791.7711 -659.5764 -174.5589 3.2278 6.3309 3.4396 0 -611.4832138 8.07E-9 2.609E-4 9.9162017,-2.788873,-7.1273287,-2.396769,-0.1719625,-0.1733333 C01 [X(C11H14N2O1)] -0.3445796 -0.7548899 0.0198653 @ 0.000743012 0.000490162 -0.000013361 0.000181758 0.000212020 -0.000030713 0.000130994 0.000126235 -0.000024906 0.000072006 0.000320352 0.000005784 -0.000006904 -0.000659009 0.000019048 -0.000106999 0.000104653 0.000003149 -0.000502642 -0.000790898 0.000063079 -0.000957276 0.000527585 -0.000005296 -0.000202716 -0.000059092 0.000011325 0.000729633 0.000856099 -0.000040056 -0.000038725 -0.000286443 0.000001656 0.000069004 -0.000220212 -0.000006521 -0.000420391 -0.000350450 0.000010206 0.000247511 -0.000062648 -0.000000586 0.000069152 -0.000034763 -0.000011808 0.000177218 -0.000023888 -0.000009309 0.000174607 -0.000025913 0.000013090 0.000057947 -0.000137588 -0.000049888 0.000056667 -0.000134946 0.000049670 -0.000129117 -0.000168703 0.000003377 -0.000122510 -0.000019098 -0.000003102 0.000156063 0.000080732 0.000018319 -0.000077685 0.000095170 0.000081569 -0.000079245 0.000088528 -0.000081170 0.000073946 -0.000067897 -0.000003564 -0.000079555 0.000125942 0.000105996 -0.000133571 -0.000105465 0.000006570 -0.000082185 0.000119533 -0.000112558 176.13049999999993 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000211584 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32016.inp" -scrdir="/scratch/" chk=000211584-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000963 0.000264 0.020666 0.004188 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.890235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.7664544728 168 392 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315074 0.000000 2.350958 2.444442 0.000000 4.735085 2.458016 4.534998 0.000000 3.703029 1.423112 3.124587 1.431785 0.000000 6.066824 3.753997 5.509342 1.426606 2.457695 0.000000 1.434411 1.375877 1.308453 3.775476 2.520452 4.973044 0.000000 1.493639 3.574906 2.448009 6.032385 4.838617 7.283099 2.321724 0.000000 2.420973 3.619063 1.494251 5.917928 4.545686 6.970416 2.254905 1.571740 0.000000 4.399843 2.464975 2.983148 2.480597 1.419694 2.843823 2.997207 5.206842 4.473744 0.000000 6.502358 4.245221 5.416804 2.463434 2.822130 1.416728 5.216938 7.519771 6.910780 2.447233 0.000000 4.859248 2.948498 5.355506 1.523619 2.597608 2.534738 4.309544 6.310089 6.562997 3.895404 3.843627 0.000000 5.796083 3.745515 4.322829 2.847188 2.441782 2.454566 4.402897 6.606850 5.793539 1.407617 1.411019 4.370178 0.000000 7.280687 5.015688 6.968517 2.557675 3.859677 1.519983 6.319826 8.589768 8.405201 4.363610 2.537280 2.921359 3.839844 0.000000 2.332697 1.019113 3.268494 2.614865 2.102613 4.032416 2.014285 3.790682 4.216135 3.370914 4.803724 2.526632 4.541270 5.070510 0.000000 2.108184 4.218504 3.202374 6.637835 5.497820 7.906822 3.055929 1.102734 2.250235 5.902873 8.180895 6.823834 7.291194 9.177275 4.332712 0.000000 2.108221 4.219061 3.202889 6.638740 5.498695 7.907811 3.056310 1.102728 2.250302 5.903863 8.181951 6.824374 7.292282 9.178256 4.332854 1.806463 0.000000 3.184376 4.311108 2.136322 6.518198 5.137361 7.502296 3.006134 2.233303 1.105026 4.927626 7.347726 7.221438 6.172151 8.953420 4.934036 3.015950 2.422767 0.000000 3.184692 4.311332 2.136311 6.518160 5.137311 7.502186 3.006428 2.233209 1.105021 4.927369 7.347504 7.221729 6.171807 8.953343 4.934587 2.422559 3.015619 1.785623 0.000000 4.094259 2.679706 2.206989 3.460975 2.170872 3.936547 2.665947 4.609994 3.634853 1.092910 3.446516 4.766278 2.187970 5.456425 3.691264 5.318830 5.319669 4.021465 4.021257 0.000000 7.594498 5.341378 6.423209 3.451948 3.918295 2.174228 6.294651 8.586324 7.911956 3.440319 1.096169 4.708317 2.179879 2.725776 5.883067 9.246124 9.247152 8.308285 8.308099 4.355647 0.000000 4.056871 2.552953 4.985003 2.226589 2.776194 3.493395 3.791966 5.544684 6.019357 4.190322 4.685479 1.103473 4.958507 4.022823 1.807721 6.006992 6.009929 6.712566 6.710679 4.873790 5.636049 0.000000 5.539080 3.711617 6.076069 2.180438 3.324390 2.843332 5.040438 6.987625 7.270081 4.532892 4.184594 1.106981 4.866009 2.865851 3.264021 7.584558 7.369538 7.819950 8.021377 5.432664 4.928735 1.770470 0.000000 5.551248 3.721272 6.086087 2.180268 3.329719 2.837040 5.051235 6.999885 7.281372 4.536836 4.180441 1.106908 4.866036 2.852812 3.275091 7.382653 7.596234 8.031091 7.832540 5.438621 4.922561 1.769810 1.775522 0.000000 6.496250 4.627756 4.719254 3.943012 3.432942 3.447480 5.066522 7.123699 6.107995 2.166266 2.178592 5.465950 1.095825 4.714897 5.499296 7.807971 7.809101 6.380233 6.379763 2.516655 2.514395 6.038177 5.940053 5.940086 0.000000 7.425558 5.246836 7.319863 2.889615 4.235421 2.190234 6.576452 8.781007 8.711878 4.893187 3.283785 2.886803 4.503809 1.107682 5.170842 9.425578 9.255091 9.197426 9.367888 5.964727 3.503834 3.944114 2.412376 2.981415 5.404341 0.000000 8.198733 5.897643 7.657042 3.471286 4.629168 2.171510 7.142382 9.447496 9.129120 4.853017 2.615994 4.014524 4.025353 1.103269 6.059255 10.053663 10.054013 9.632663 9.633240 5.928034 2.336068 5.112368 3.926864 3.916027 4.704630 1.784633 0.000000 7.429110 5.249985 7.321378 2.892413 4.237229 2.190157 6.579111 8.783892 8.713712 4.892938 3.281102 2.893275 4.501683 1.107764 5.175442 9.256784 9.429901 9.369852 9.198538 5.964581 3.499672 3.946579 3.004835 2.405956 5.401285 1.776902 1.784548 0.000000 C11H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,11,10,9,8,6,4,5,7,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s3;s1;s3s8;s5;s6;s4;s10s11;s6;s2;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6969072 0.3549842 0.2957805 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= 6328 NPrTT= 32214 LenC2= 5818 LenP2D= 19553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.03D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.222739295056 -611.241055735792 -0.018316440736 -611.397352749166 -0.156297013373 -610.902537469710 0.494815279456 -611.435088919259 -0.532551449548 -611.482341226979 -0.047252307721 -611.483161662955 -0.000820435976 -611.483204627125 -0.000042964170 -611.483222406346 -0.000017779221 -611.483218386288 0.000004020058 -611.483218437781 -0.000000051493 -611.483218599869 -0.000000162088 -611.483218729223 -0.000000129354 -611.483218744125 -0.000000014903 -611.483218744458 -0.000000000333 -611.483218744548 -0.000000000090 -611.483218744554 -0.000000000006 -611.483218745 17 6.084553837056e+02 -3.123213790000e+03 1.053508733077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191930. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 3.48D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.14D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 3.67D-01 6.48D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 2.48D-04 1.83D-03. 54 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 3.12D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 3.79D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 9.69D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.173 2.684 140.826 0.008 -0.009 72.127 329.738 9.425 287.141 0.023 -0.016 113.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166S 2017-11-19T11:58:58.000+01:00 -18.79455 -14.03774 -13.97897 -10.01245 -9.95787 -9.94599 -9.93154 -9.91031 -9.90640 -9.90192 -9.89181 -9.88924 -9.88760 -9.88287 -0.98935 -0.87501 -0.82117 -0.76930 -0.69993 -0.69911 -0.66900 -0.63196 -0.60531 -0.58012 -0.56792 -0.52753 -0.49549 -0.47769 -0.44660 -0.44534 -0.42532 -0.40711 -0.39525 -0.39021 -0.38394 -0.36642 -0.36611 -0.35287 -0.35197 -0.35170 -0.35018 -0.33424 -0.30824 -0.30657 -0.30097 -0.28903 -0.25956 -0.21767 -0.20893 -0.20269 -0.17581 -0.02669 -0.02375 0.02517 0.02911 0.05443 0.08846 0.09733 0.10483 0.10726 0.11185 0.11700 0.12227 0.13842 0.14259 0.14420 0.14903 0.15511 0.16041 0.17218 0.19616 0.19827 0.20360 0.20493 0.22021 0.23141 0.23336 0.23722 0.24665 0.24698 0.25305 0.27570 0.27939 0.28437 0.30047 0.30507 0.32020 0.32727 0.33477 0.34099 0.34144 0.35838 0.36371 0.37083 0.37959 0.38460 0.38943 0.39018 0.39479 0.40386 0.40762 0.41816 0.43729 0.44369 0.45666 0.46185 0.46525 0.49052 0.52707 0.55201 0.55436 0.57055 0.60771 0.62145 0.62326 0.63498 0.66742 0.67863 0.71225 0.73205 0.76086 0.78356 0.78417 0.81773 0.84545 0.86924 0.89705 0.92020 0.92462 0.93737 0.96031 0.98567 1.00390 1.00636 1.03212 1.03524 1.04839 1.08233 1.08721 1.14570 1.15646 1.15986 1.16375 1.19509 1.21330 1.22878 1.23468 1.28387 1.38825 1.40782 1.43355 1.48240 1.51926 1.73473 22.30961 22.41831 22.50593 22.56515 22.58996 22.60464 22.62700 22.65247 22.68244 22.72640 22.81627 31.50626 31.53849 41.52118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.311993 -0.441221 -0.149955 0.082149 0.296655 0.414314 0.219696 -0.304755 -0.466175 -0.372218 -0.469985 -0.793940 -0.242562 -0.819480 0.313103 0.227353 0.227354 0.230993 0.230986 0.320785 0.229222 0.204268 0.238398 0.238111 0.222675 0.221895 0.232186 0.222138 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 O N N C C C C C C C C C C C -0.311993 -0.128119 -0.149955 0.082149 0.296655 0.414314 0.219696 0.149953 -0.004196 -0.051433 -0.240764 -0.113162 -0.019887 -0.143260 0.00000 3.17946876e-01 -7.66719891e-01 4.93863065e-04 2.08173077e+02 2.68354841e+00 1.40826118e+02 8.48585370e-03 -9.29292096e-03 7.21273749e+01 -112.9566 -9.3051 -9.0406 -5.8008 0.0003 0.0003 0.0005 34.2492 49.1773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -112.9466 34.1197 48.9873 59.6578 115.2251 124.0835 176.3500 221.9507 240.0840 253.9534 297.6092 307.0379 338.4208 457.2910 505.7218 508.7537 531.0618 558.1337 576.1866 637.4758 700.9578 712.7494 729.7823 754.8709 795.7250 804.6300 815.9881 863.0696 896.2424 912.0112 918.4415 958.9210 982.6291 991.4089 991.6519 1019.1175 1047.1132 1070.4639 1082.5395 1095.4343 1158.5966 1176.7073 1194.8941 1200.3812 1202.2905 1264.5858 1298.8458 1302.2715 1311.9578 1371.4953 1395.0281 1410.1156 1439.1576 1458.0541 1460.1186 1474.2734 1478.0723 1479.8373 1490.5291 1492.3519 1535.3946 1602.7254 1613.3747 1680.1821 2965.0187 2973.2879 2999.9413 3025.9221 3035.1160 3044.0402 3045.8909 3070.6065 3082.1208 3095.3548 3122.3277 3145.4032 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