Gaussian 09 GINC-KIMIK2069 CBGUSER 000254510 EM64L-G09RevD.01 14-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 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18763.inp" -scrdir="/scratch/" chk=000254510.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 000254510 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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 3 4 5 5 6 6 7 7 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 8 11 9 12 10 17 10 18 19 15 20 21 16 22 23 24 25 26 27 28 29 1.357 1.4779 1.357 1.4779 1.2146 1.2146 1.3552 1.3552 1.4111 1.5026 1.4111 1.5026 1.3966 1.0945 1.3966 1.0945 1.0916 1.5119 1.1033 1.1033 1.5119 1.1033 1.1033 1.0998 1.0998 1.0961 1.0961 1.0998 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 11 11 9 12 12 10 17 17 10 18 18 9 19 19 3 6 6 4 7 7 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.154 116.154 117.4026 123.2148 119.0862 117.699 123.215 119.0864 117.6987 118.431 119.8612 121.7078 118.4309 119.8611 121.708 119.3056 120.347 120.3474 122.5923 112.8525 124.5553 122.5923 112.8525 124.5552 103.1056 107.6584 107.6576 113.8788 113.8787 110.066 103.1057 107.6582 107.6579 113.8788 113.8788 110.0659 111.3404 111.3402 111.3592 106.2526 108.1678 108.1679 111.3593 111.3405 111.34 108.1679 108.1677 106.2526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 7 7 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 17 17 7 7 18 18 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 6 15 20 21 4 7 16 22 23 8 11 9 12 10 17 10 17 1 3 1 3 10 18 10 18 2 4 2 4 9 19 9 19 8 19 8 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -0.0007 -179.9999 179.995 59.3116 -59.3221 -0.0031 -179.998 179.9994 59.3161 -59.3174 0.0 -179.9999 -0.0007 -179.9987 0.0005 179.9996 -179.9995 -0.0004 0.0021 -179.997 -179.9979 0.003 0.0007 -179.9982 179.9988 -0.0001 -0.0129 179.9923 179.989 -0.0058 -0.0004 179.9991 -179.9995 0.0001 -0.0002 -179.9997 179.9988 -0.0008 59.1889 -59.1858 -179.9984 175.5274 57.1527 -63.6599 -57.1486 -175.5232 63.6641 179.9958 -59.1913 59.1834 -63.6661 57.1469 175.5215 63.6579 -175.5291 -57.1545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 38601 LenC2= 6676 LenP2D= 21727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00608 0.00662 0.00662 0.00731 0.00731 0.01249 0.01254 0.01578 0.01622 0.02006 0.02023 0.02067 0.02074 0.02134 0.02228 0.02261 0.02261 0.05445 0.05445 0.05521 0.05549 0.05728 0.05794 0.05833 0.05833 0.11035 0.11129 0.13454 0.13454 0.15056 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16202 0.21907 0.22069 0.22299 0.22771 0.23540 0.24928 0.24998 0.25000 0.25000 0.25000 0.25000 0.25592 0.27807 0.30072 0.31160 0.31831 0.32104 0.33320 0.33320 0.33320 0.33332 0.33701 0.33701 0.33702 0.33812 0.34117 0.34176 0.34299 0.34299 0.34644 0.34815 0.37159 0.40748 0.43793 0.43902 0.45856 0.53191 0.53562 0.53626 0.54464 0.78277 0.97798 RFO step: Lambda=-1.70139084D-06. 1 2 3 0.00189533 0.00000298 0.00000000 0.00000126 0.00000064 0.00000064 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 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 2.60793 2.83078 2.60793 2.83078 2.37978 2.37978 2.57603 2.57603 2.68341 2.84984 2.68341 2.84984 2.66599 2.06633 2.66599 2.06633 2.06788 2.88100 2.08875 2.08875 2.88100 2.08875 2.08875 2.08453 2.08453 2.08880 2.08880 2.08453 2.08453 2.01787 2.01787 2.04686 2.15357 2.08389 2.04572 2.15357 2.08390 2.04572 2.06949 2.07613 2.13757 2.06949 2.07613 2.13757 2.07338 2.10490 2.10490 2.16090 1.97792 2.14436 2.16090 1.97792 2.14436 1.85789 1.88944 1.88944 1.96869 1.96869 1.88669 1.85789 1.88943 1.88944 1.96870 1.96869 1.88669 1.93422 1.93422 1.91587 1.88981 1.89436 1.89436 1.91587 1.93422 1.93422 1.89436 1.89436 1.88981 0.00012 3.14149 3.14155 1.02058 -1.02067 0.00051 3.14107 3.14158 1.02061 -1.02064 0.00001 3.14158 -0.00002 3.14156 0.00000 3.14158 -3.14158 0.00001 0.00012 3.14148 -3.14149 -0.00012 0.00002 -3.14159 -3.14156 0.00002 0.00039 3.14096 -3.14121 -0.00065 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00001 1.04932 -1.04928 -3.14157 3.11898 1.02038 -1.07191 -1.02034 -3.11894 1.07195 3.14158 -1.04931 1.04928 -1.07195 1.02034 3.11894 1.07192 -3.11898 -1.02038 -0.00032 -0.00004 -0.00032 -0.00004 0.00025 0.00025 0.00030 0.00030 -0.00004 -0.00029 -0.00004 -0.00029 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00015 -0.00001 -0.00001 -0.00015 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00015 0.00015 0.00006 -0.00013 -0.00002 0.00015 -0.00013 -0.00002 0.00015 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00011 -0.00005 -0.00005 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00006 0.00014 -0.00006 0.00014 0.00030 0.00030 -0.00002 -0.00002 -0.00006 -0.00053 -0.00006 -0.00053 -0.00013 0.00000 -0.00013 0.00000 -0.00004 0.00010 -0.00003 -0.00003 0.00010 -0.00003 -0.00003 -0.00015 -0.00015 0.00004 0.00004 -0.00015 -0.00015 0.00002 0.00002 -0.00018 0.00010 -0.00027 0.00017 0.00010 -0.00027 0.00017 -0.00002 -0.00021 0.00022 -0.00002 -0.00021 0.00022 0.00001 0.00000 0.00000 -0.00042 0.00045 -0.00003 -0.00042 0.00045 -0.00003 0.00025 -0.00007 -0.00007 0.00005 0.00005 -0.00021 0.00025 -0.00007 -0.00007 0.00005 0.00005 -0.00021 0.00009 0.00009 -0.00025 0.00021 -0.00007 -0.00007 -0.00025 0.00009 0.00009 -0.00007 -0.00007 0.00021 0.00002 -0.00002 0.00000 -0.00016 0.00016 0.00007 -0.00007 0.00000 -0.00016 0.00016 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 0.00029 -0.00009 0.00010 0.00009 -0.00029 -0.00010 0.00000 -0.00019 0.00019 0.00010 -0.00009 0.00029 -0.00010 -0.00029 0.00009 -0.00060 -0.00020 -0.00060 -0.00020 0.00029 0.00029 0.00067 0.00067 -0.00006 -0.00074 -0.00006 -0.00074 -0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00059 0.00000 0.00000 -0.00059 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 0.00052 0.00052 0.00051 -0.00053 0.00002 0.00050 -0.00053 0.00002 0.00050 0.00011 -0.00047 0.00036 0.00011 -0.00047 0.00036 0.00031 -0.00016 -0.00016 0.00017 0.00014 -0.00031 0.00017 0.00014 -0.00031 -0.00048 -0.00019 -0.00019 0.00021 0.00021 0.00038 -0.00048 -0.00017 -0.00021 0.00021 0.00022 0.00038 0.00012 0.00012 0.00002 0.00003 -0.00015 -0.00015 0.00002 0.00012 0.00012 -0.00015 -0.00015 0.00003 -0.00060 0.00060 0.00002 0.00014 -0.00011 -0.00271 0.00271 0.00001 0.00013 -0.00011 -0.00006 0.00000 0.00009 0.00019 0.00002 0.00005 -0.00004 -0.00001 -0.00058 0.00060 -0.00052 0.00066 -0.00007 0.00003 -0.00017 -0.00008 -0.00243 0.00293 -0.00234 0.00302 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00008 -0.00007 0.00010 -0.00010 0.00000 -0.00032 -0.00052 -0.00042 0.00052 0.00032 0.00042 -0.00002 -0.00012 0.00008 -0.00042 -0.00051 -0.00031 0.00042 0.00032 0.00052 -0.00066 -0.00006 -0.00066 -0.00006 0.00058 0.00058 0.00065 0.00065 -0.00012 -0.00127 -0.00012 -0.00127 -0.00016 0.00001 -0.00016 0.00001 0.00000 -0.00048 -0.00003 -0.00003 -0.00048 -0.00003 -0.00003 -0.00015 -0.00015 0.00010 0.00010 -0.00015 -0.00015 0.00054 0.00054 0.00033 -0.00043 -0.00025 0.00068 -0.00043 -0.00025 0.00068 0.00010 -0.00068 0.00058 0.00010 -0.00068 0.00058 0.00032 -0.00016 -0.00016 -0.00025 0.00059 -0.00034 -0.00025 0.00059 -0.00034 -0.00023 -0.00026 -0.00027 0.00026 0.00027 0.00017 -0.00023 -0.00024 -0.00028 0.00026 0.00027 0.00017 0.00022 0.00022 -0.00023 0.00023 -0.00022 -0.00022 -0.00023 0.00022 0.00021 -0.00022 -0.00022 0.00023 -0.00058 0.00058 0.00002 -0.00002 0.00006 -0.00264 0.00263 0.00001 -0.00003 0.00005 -0.00006 0.00000 0.00009 0.00019 0.00002 0.00005 -0.00004 -0.00001 -0.00056 0.00058 -0.00051 0.00064 -0.00007 0.00003 -0.00017 -0.00007 -0.00236 0.00285 -0.00227 0.00295 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00008 -0.00007 0.00029 -0.00029 0.00000 -0.00003 -0.00061 -0.00032 0.00061 0.00003 0.00032 -0.00002 -0.00031 0.00027 -0.00031 -0.00060 -0.00002 0.00032 0.00003 0.00061 2.60727 2.83072 2.60727 2.83072 2.38037 2.38037 2.57668 2.57668 2.68329 2.84856 2.68329 2.84856 2.66582 2.06634 2.66582 2.06634 2.06788 2.88052 2.08872 2.08872 2.88052 2.08872 2.08872 2.08438 2.08438 2.08890 2.08890 2.08438 2.08438 2.01841 2.01840 2.04720 2.15315 2.08364 2.04639 2.15315 2.08364 2.04639 2.06959 2.07544 2.13815 2.06959 2.07544 2.13815 2.07370 2.10474 2.10474 2.16066 1.97851 2.14402 2.16065 1.97851 2.14402 1.85766 1.88918 1.88917 1.96896 1.96896 1.88686 1.85766 1.88919 1.88916 1.96895 1.96896 1.88686 1.93444 1.93443 1.91563 1.89005 1.89414 1.89414 1.91563 1.93444 1.93443 1.89414 1.89414 1.89005 -0.00046 -3.14112 3.14157 1.02056 -1.02062 -0.00212 -3.13949 3.14159 1.02058 -1.02060 -0.00005 3.14158 0.00007 -3.14144 0.00002 -3.14156 3.14157 -0.00001 -0.00044 -3.14112 3.14119 0.00051 -0.00005 -3.14157 3.14146 -0.00006 -0.00197 -3.13938 3.13970 0.00230 0.00000 3.14159 3.14158 -0.00002 0.00001 -3.14157 3.14153 -0.00006 1.04961 -1.04958 -3.14158 3.11895 1.01977 -1.07223 -1.01973 -3.11891 1.07227 3.14156 -1.04962 1.04956 -1.07227 1.01974 3.11892 1.07224 -3.11894 -1.01976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000085 0.007443 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800734e-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 3 4 5 5 6 6 7 7 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 8 11 9 12 10 17 10 18 19 15 20 21 16 22 23 24 25 26 27 28 29 1.3801 1.498 1.3801 1.498 1.2593 1.2593 1.3632 1.3632 1.42 1.5081 1.42 1.5081 1.4108 1.0935 1.4108 1.0935 1.0943 1.5246 1.1053 1.1053 1.5246 1.1053 1.1053 1.1031 1.1031 1.1053 1.1053 1.1031 1.1031 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 12 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 11 11 9 12 12 10 17 17 10 18 18 9 19 19 3 6 6 4 7 7 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.6154 115.6154 117.2766 123.3907 119.3983 117.2109 123.3907 119.3984 117.2109 118.5731 118.9533 122.4736 118.5731 118.9532 122.4737 118.7958 120.6021 120.6021 123.8107 113.3263 122.863 123.8107 113.3263 122.863 106.4493 108.2569 108.2568 112.7979 112.7978 108.0994 106.4493 108.2566 108.2571 112.7979 112.7977 108.0994 110.8226 110.8224 109.7711 108.2784 108.5389 108.5388 109.7711 110.8226 110.8224 108.5388 108.5389 108.2784 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 14 14 12 12 12 7 7 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 17 17 7 7 18 18 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 6 15 20 21 4 7 16 22 23 8 11 9 12 10 17 10 17 1 3 1 3 10 18 10 18 2 4 2 4 9 19 9 19 8 19 8 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 0.0071 -180.0061 179.9975 58.4751 -58.4803 0.0294 -180.0302 179.9991 58.4768 -58.4786 0.0005 179.9995 -0.001 -180.0019 0.0 -180.0006 180.0009 0.0003 0.0068 -180.0063 180.0059 -0.0071 0.0011 -180.0 180.002 0.0009 0.0225 -180.0364 180.0216 -0.0373 0.0 180.0001 180.0006 0.0007 -0.0005 -180.0006 180.0006 0.0005 60.1215 -60.1195 -179.9989 178.7042 58.4633 -61.4161 -58.4611 -178.7021 61.4185 179.9991 -60.1213 60.1196 -61.4184 58.4612 178.7021 61.4162 -178.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609088 0.000000 2.256643 6.155264 0.000000 6.155261 2.256643 7.115250 0.000000 2.689245 2.689247 3.591310 3.591307 0.000000 2.383908 4.044479 2.409076 4.720462 1.355242 0.000000 4.044473 2.383907 4.720461 2.409076 1.355238 2.316026 0.000000 3.668968 4.956919 2.858343 5.031962 2.433716 1.411091 2.752038 0.000000 4.956919 3.668968 5.031966 2.858338 2.433716 2.752040 1.411094 2.410394 0.000000 4.795963 4.795961 4.252297 4.252289 2.819942 2.412055 2.412054 1.396555 1.396552 0.000000 1.356985 4.955614 1.214640 6.045170 2.464637 1.502617 3.697672 2.494034 4.254439 3.774078 0.000000 4.955610 1.356983 6.045171 1.214640 2.464636 3.697675 1.502617 4.254437 2.494033 3.774075 4.928672 0.000000 1.477866 5.904572 2.679887 7.591517 4.166592 3.750868 5.521805 4.898518 6.409830 6.136701 2.406956 6.382731 0.000000 5.904573 1.477867 7.591521 2.679887 4.166593 5.521811 3.750868 6.409830 4.898516 6.136698 6.382734 2.406955 7.090315 0.000000 2.341631 5.782698 4.135727 7.762840 4.716033 4.705228 6.015559 6.010498 7.123643 7.110689 3.617998 6.556270 1.511908 6.729940 0.000000 5.782702 2.341632 7.762845 4.135727 4.716036 6.015567 4.705227 7.123646 6.010498 7.110688 6.556276 3.617997 6.729942 1.511907 6.065490 0.000000 4.015486 6.012206 2.546485 6.115076 3.408862 2.174172 3.845537 1.094490 3.415989 2.180599 2.681731 5.348129 5.008301 7.475584 6.297913 8.124840 0.000000 6.012204 4.015480 6.115080 2.546475 3.408860 3.845538 2.174173 3.415991 1.094490 2.180598 5.348130 2.681725 7.475582 5.008293 8.124835 6.297906 4.344136 0.000000 5.777107 5.777107 4.935436 4.935431 3.911505 3.410099 3.410101 2.163855 2.163855 1.091563 4.655696 4.655696 7.055924 7.055923 8.111362 8.111363 2.523326 2.523331 0.000000 2.095370 6.507554 2.635413 8.095777 4.632629 4.057798 5.961454 5.057744 6.740262 6.343928 2.663303 6.905240 1.103300 7.720670 2.203095 7.403111 5.028503 7.814161 7.196258 0.000000 2.095359 6.507453 2.635554 8.095790 4.632631 4.057832 5.961451 5.057792 6.740277 6.343964 2.663366 6.905225 1.103299 7.720558 2.203094 7.402908 5.028573 7.814177 7.196305 1.808269 0.000000 6.507591 2.095367 8.095841 2.635458 4.632669 5.961484 4.057804 6.740258 5.057711 6.343895 6.905293 2.663332 7.720719 1.103301 7.403152 2.203095 7.814160 5.028445 7.196215 8.431586 8.235316 0.000000 6.507417 2.095363 8.095731 2.635510 4.632594 5.961432 4.057827 6.740281 5.057820 6.343988 6.905179 2.663336 7.720509 1.103300 7.402862 2.203095 7.814180 5.028613 7.196344 8.235209 8.431318 1.808269 0.000000 2.580853 5.368012 4.539294 7.403183 4.590089 4.764927 5.816976 6.108308 6.992694 7.107094 3.873542 6.220579 2.169266 6.227940 1.099825 5.510382 6.501530 7.946784 8.134925 3.113146 2.551414 6.789492 7.019604 0.000000 2.580824 5.368061 4.539199 7.403102 4.590028 4.764854 5.816918 6.108229 6.992624 7.107015 3.873468 6.220529 2.169264 6.228005 1.099826 5.510580 6.501447 7.946710 8.134840 2.551438 3.113142 7.019935 6.789208 1.759633 0.000000 3.331371 6.830831 4.833176 8.846386 5.801631 5.715086 7.108577 6.971836 8.197823 8.127076 4.515050 7.642885 2.166667 7.707206 1.096097 6.928262 7.161619 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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|29 H 1S|2S 1.13237 0.85924 0.95415 0.88630 1.15564 1.03349 1.24507 0.33062 0.16698 0.45398 1.13237 0.85924 0.95415 0.88630 1.15568 1.03345 1.24507 0.33066 0.16694 0.45398 1.13244 0.85924 0.97213 0.83534 1.12198 1.27103 1.01966 0.22951 0.40842 0.37394 1.13244 0.85924 0.97213 0.83534 1.12193 1.27107 1.01966 0.22947 0.40846 0.37394 1.15976 0.83023 0.89361 0.75134 0.92979 1.19145 0.80201 -0.18133 0.27076 0.24993 1.17435 0.81390 0.76715 0.43321 0.88076 0.92012 0.79006 -0.04749 0.11392 0.22603 1.17435 0.81390 0.76715 0.43321 0.88076 0.92012 0.79006 -0.04749 0.11392 0.22603 1.17439 0.81402 0.75961 0.53069 0.96348 0.92646 0.72638 0.11886 0.04400 0.21207 1.17439 0.81402 0.75961 0.53069 0.96349 0.92645 0.72638 0.11890 0.04397 0.21207 1.17440 0.81411 0.75934 0.50704 0.92451 0.95846 0.73476 -0.08292 0.15256 0.22912 1.17449 0.81382 0.80509 0.19676 0.92172 0.82944 0.74983 0.08121 0.08914 0.15699 1.17449 0.81382 0.80509 0.19676 0.92171 0.82946 0.74983 0.08121 0.08914 0.15699 1.17443 0.81419 0.75324 0.59746 0.76543 0.84088 0.97889 0.06830 0.03545 0.20213 1.17443 0.81419 0.75324 0.59746 0.76549 0.84081 0.97889 0.06832 0.03544 0.20213 1.17419 0.81434 0.72736 0.67527 0.92357 0.86939 0.94008 0.19674 0.12334 0.23398 1.17419 0.81434 0.72736 0.67527 0.92356 0.86940 0.94008 0.19672 0.12336 0.23398 0.50779 0.21292 0.50779 0.21292 0.51525 0.23285 0.51368 0.25684 0.51369 0.25684 0.51368 0.25684 0.51369 0.25684 0.50949 0.25428 0.50949 0.25428 0.51145 0.28005 0.51145 0.28005 0.50950 0.25428 0.50949 0.25428 0.0001 -0.7711 -0.0004 0.7711 -96.9621 -75.1374 -92.0287 -0.0025 0.0002 0.0003 -8.9193 12.9053 -3.9860 -0.0025 0.0002 0.0003 0.0092 60.4995 -0.0319 -0.0247 -63.6506 -0.0227 -0.0047 7.0129 -0.0076 -0.0180 -3844.6062 -2098.1232 -114.5284 -0.1445 -0.5285 -0.0603 -0.0650 -0.4764 -0.0849 -883.9228 -607.5016 -422.3621 -0.0391 -0.1267 -0.0210 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 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675485 0.000000 2.329083 6.246745 0.000000 6.246742 2.329083 7.185817 0.000000 2.724843 2.724846 3.636601 3.636601 0.000000 2.413922 4.087995 2.433364 4.759207 1.363177 0.000000 4.087992 2.413923 4.759207 2.433363 1.363176 2.328029 0.000000 3.702999 5.006697 2.848130 5.056004 2.450564 1.419998 2.769514 0.000000 5.006694 3.702999 5.056005 2.848128 2.450564 2.769513 1.419998 2.428581 0.000000 4.847588 4.847589 4.257810 4.257808 2.846749 2.433716 2.433716 1.410780 1.410779 0.000000 1.380058 5.009421 1.259328 6.101353 2.480077 1.508068 3.717655 2.499820 4.277208 3.795995 0.000000 5.009419 1.380058 6.101354 1.259328 2.480077 3.717655 1.508068 4.277208 2.499819 3.795995 4.959856 0.000000 1.497987 6.003655 2.745363 7.712623 4.222774 3.791177 5.585942 4.934888 6.473774 6.194040 2.436398 6.464650 0.000000 6.003657 1.497987 7.712626 2.745361 4.222776 5.585945 3.791177 6.473776 4.934886 6.194039 6.464653 2.436397 7.229180 0.000000 2.421079 5.996050 4.233973 8.010854 4.869960 4.823878 6.184882 6.121095 7.286832 7.254791 3.702421 6.754931 1.524560 6.989324 0.000000 5.996055 2.421078 8.010860 4.233971 4.869964 6.184888 4.823879 7.286836 6.121095 7.254792 6.754937 3.702421 6.989327 1.524560 6.435915 0.000000 4.026335 6.056628 2.494150 6.138687 3.417081 2.171488 3.861154 1.093456 3.439340 2.200558 2.666773 5.369184 5.013813 7.535973 6.362713 8.286341 0.000000 6.056625 4.026334 6.138688 2.494146 3.417080 3.861154 2.171488 3.439340 1.093456 2.200557 5.369184 2.666772 7.535971 5.013809 8.286336 6.362710 4.378446 0.000000 5.830141 5.830141 4.932200 4.932197 3.941022 3.434819 3.434819 2.181634 2.181633 1.094273 4.679398 4.679397 7.111395 7.111394 8.249817 8.249818 2.555008 2.555008 0.000000 2.122056 6.614091 2.685113 8.217253 4.691508 4.097480 6.027424 5.088940 6.803070 6.396287 2.691171 6.990954 1.105321 7.867528 2.202709 7.672615 5.026274 7.874912 7.245064 0.000000 2.122055 6.614153 2.685096 8.217300 4.691460 4.097438 6.027348 5.088876 6.802982 6.396202 2.691208 6.990868 1.105321 7.867730 2.202708 7.672944 5.026223 7.874813 7.244972 1.789573 0.000000 6.614251 2.122053 8.217503 2.685266 4.691642 6.027601 4.097610 6.803285 5.089116 6.396500 6.991119 2.691179 7.867734 1.105321 7.672801 2.202710 7.875143 5.026432 7.245290 8.582148 8.393687 0.000000 6.613996 2.122058 8.217054 2.684938 4.691330 6.027174 4.097306 6.802768 5.088694 6.395985 6.990707 2.691198 7.867522 1.105321 7.672752 2.202707 7.874584 5.026054 7.244739 8.393235 8.582088 1.789572 0.000000 2.670370 5.624131 4.653828 7.701444 4.782860 4.916174 6.030535 6.254764 7.200525 7.292857 3.977427 6.465978 2.176397 6.528342 1.103087 5.911310 6.599015 8.154110 8.315606 3.114626 2.549733 7.105244 7.326964 0.000000 2.670351 5.624021 4.653831 7.701359 4.782877 4.916186 6.030578 6.254796 7.200579 7.292908 3.977386 6.466036 2.176395 6.528062 1.103087 5.910847 6.599038 8.154176 8.315664 2.549745 3.114623 7.326692 7.104990 1.787977 0.000000 3.395508 7.078323 4.878088 9.114790 5.949280 5.807901 7.275861 7.044944 8.346690 8.240488 4.566393 7.859466 2.164745 8.020446 1.105344 7.370124 7.176652 9.360923 9.204103 2.553393 2.553406 8.704428 8.704388 1.792743 1.792742 0.000000 7.078329 3.395508 9.114796 4.878087 5.949284 7.275867 5.807902 8.346694 7.044943 8.240489 7.859472 4.566393 8.020450 2.164746 7.370125 1.105344 9.360928 7.176649 9.204103 8.704213 8.704609 2.553408 2.553392 6.815274 6.814733 8.250101 0.000000 5.624249 2.670368 7.701665 4.653927 4.783042 6.030792 4.916320 7.200816 6.254963 7.293123 6.466254 3.977408 6.528351 2.176397 5.911128 1.103087 8.154434 6.599177 8.315889 7.326829 7.105460 2.549735 3.114624 5.240235 5.536397 6.815044 1.792742 0.000000 5.623914 2.670352 7.701151 4.653728 4.782705 6.030333 4.916042 7.200298 6.254597 7.292646 6.465773 3.977403 6.528059 2.176395 5.911030 1.103087 8.153863 6.598871 8.315384 7.104781 7.326833 3.114624 2.549743 5.536855 5.239720 6.814961 1.792743 1.787977 0.000000 0.6016158 0.3337016 0.2158263 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 38601 LenC2= 6634 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.299333772353 -781.401504006131 -0.102170233778 -781.466558679847 -0.065054673717 -780.945197659848 0.521361019999 -781.594739544396 -0.649541884548 -781.635540151355 -0.040800606959 -781.637480215839 -0.001940064485 -781.637569268552 -0.000089052713 -781.637583252934 -0.000013984381 -781.637587415415 -0.000004162481 -781.637652778835 -0.000065363420 -781.637652962548 -0.000000183712 -781.637652945841 0.000000016707 -781.637652992256 -0.000000046415 -781.637653005794 -0.000000013538 -781.637653006008 -0.000000000214 -781.637653006047 -0.000000000039 -781.637653006064 -0.000000000017 -781.637653006 18 7.788099328380e+02 -3.952119904469e+03 1.329555830833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91099157e-05 -3.03367879e-01 -1.58934658e-04 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 8 8 8 8 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 -0.014320833 -0.010552302 -0.000005150 0.014323167 -0.010550387 0.000002970 0.057828476 0.036384961 0.000017041 -0.057836315 0.036371571 -0.000001343 0.000002971 -0.005877037 -0.000001073 0.003396086 -0.000416704 -0.000000834 -0.003398982 -0.000414455 0.000004340 0.010987100 0.001517107 0.000003493 -0.010988348 0.001512015 -0.000001498 0.000000313 0.012759653 0.000000104 -0.047446935 -0.015986930 -0.000011949 0.047450352 -0.015975141 -0.000003292 -0.003529079 -0.000473603 -0.000000514 0.003528517 -0.000472381 0.000000433 -0.000555397 -0.009435817 -0.000000070 0.000557660 -0.009435549 -0.000000657 0.000197467 -0.001686788 -0.000000137 -0.000197181 -0.001686544 -0.000000785 -0.000000482 0.002048113 -0.000000188 0.003755784 -0.001434270 -0.000786668 0.003756469 -0.001434421 0.000788097 -0.003755637 -0.001435292 0.000786981 -0.003755552 -0.001435187 -0.000788188 0.000154396 0.001283818 -0.003393732 0.000153362 0.001284035 0.003393502 0.005125008 -0.003512399 0.000001259 -0.005124477 -0.003513655 -0.000001533 -0.000153080 0.001284292 -0.003394214 -0.000154834 0.001283296 0.003393605 0.057836315 0.013501937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.647802102698 -781.647829564097 -0.000027461399 -781.647814122992 0.000015441105 -781.647838597696 -0.000024474703 -781.647849806016 -0.000011208321 -781.647849590308 0.000000215709 -781.647849987858 -0.000000397550 -781.647850001617 -0.000000013760 -781.647850031995 -0.000000030378 -781.647850033957 -0.000000001962 -781.647850034031 -0.000000000074 -781.647850034036 -0.000000000004 -781.647850034 12 7.780500332051e+02 -3.921815569014e+03 1.314902806681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 -18.807436 -18.807436 -18.763090 -18.763090 -14.021506 -10.033196 -10.033173 -9.969796 -9.969795 -9.957741 -9.957740 -9.943627 -9.938468 -9.938455 -9.894283 -9.894282 -1.012324 -1.011851 -0.932315 -0.932233 -0.892127 -0.753978 -0.738489 -0.706020 -0.699817 -0.626064 -0.618129 -0.581043 -0.566383 -0.530133 -0.506483 -0.488668 -0.478802 -0.450429 -0.439162 -0.437075 -0.430596 -0.404205 -0.401312 -0.400279 -0.380698 -0.380020 -0.366844 -0.355489 -0.352385 -0.350648 -0.348566 -0.343487 -0.321144 -0.316711 -0.301280 -0.298745 -0.280775 -0.259535 -0.257450 -0.256208 -0.247858 -0.230683 -0.211678 -0.105245 -0.101559 -0.033449 0.010995 0.050129 0.053911 0.087112 0.089708 0.090415 0.099942 0.106046 0.108174 0.121273 0.137547 0.156039 0.156865 0.161598 0.163572 0.163905 0.171880 0.181871 0.188189 0.188474 0.192978 0.195576 0.196293 0.208874 0.227853 0.239180 0.240734 0.250813 0.267321 0.268851 0.270160 0.271939 0.273234 0.281164 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2.350280 2.304086 2.651458 2.658182 2.496177 2.471630 2.461107 2.475651 2.706347 2.803213 2.745025 2.941258 3.007078 2.861609 2.834602 3.071277 2.986596 2.979418 2.743785 2.769607 2.841220 2.712652 2.684575 2.625608 2.456385 2.456123 2.646809 2.651859 2.683762 2.685032 2.680614 3.038413 2.787858 2.647441 2.709440 3.342888 3.241496 3.766015 5.052331 5.095756 5.397376 5.393798 57.411376 57.418476 57.406526 57.404663 57.404565 57.401443 57.389762 57.382358 57.384036 57.387777 57.384573 80.068662 105.849770 105.848815 105.840842 105.840550 7.780500332051D+02 PT739.200S 2018-02-14T06:00:19.000+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 29 O O O O 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 -0.217840 -0.217839 -0.223692 -0.223693 0.102436 -0.071995 -0.072000 -0.269966 -0.269965 -0.171366 0.181493 0.181494 -0.230395 -0.230394 -0.678267 -0.678268 0.279289 0.279289 0.251897 0.229471 0.229470 0.229470 0.229471 0.236224 0.236224 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85920 0.95689 0.89859 1.14370 1.02146 1.24299 0.33369 0.18396 0.45498 1.13243 0.85920 0.95689 0.89859 1.14374 1.02142 1.24299 0.33373 0.18392 0.45498 1.13253 0.85916 0.97565 0.85651 1.10899 1.24925 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1.17421 0.81436 0.72634 0.68243 0.92409 0.85874 0.93866 0.19596 0.11804 0.23524 0.50728 0.21068 0.50728 0.21068 0.51349 0.23566 0.51270 0.25695 0.51270 0.25695 0.51270 0.25695 0.51269 0.25694 0.50832 0.25735 0.50832 0.25736 0.50736 0.28437 0.50736 0.28437 0.50832 0.25736 0.50832 0.25735 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 29 O O O O 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 -0.227894 -0.227894 -0.252543 -0.252543 0.088199 -0.054415 -0.054415 -0.260628 -0.260628 -0.174914 0.188562 0.188562 -0.226751 -0.226751 -0.668075 -0.668075 0.282037 0.282037 0.250845 0.230355 0.230357 0.230351 0.230361 0.234327 0.234326 0.208277 0.208278 0.234325 0.234328 0.00000 4.56336736e-05 -4.22176952e-01 -1.51836012e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.0731 0.0000 1.0731 -95.5821 -74.7122 -92.4906 -0.0024 -0.0024 0.0003 -7.9871 12.8827 -4.8956 -0.0024 -0.0024 0.0003 0.0138 57.0399 -0.0167 -0.0271 -76.0585 -0.0194 -0.0046 5.6943 0.0037 -0.0222 -3983.5802 -2133.0527 -115.5175 -0.1565 -0.7107 -0.0638 -0.0532 -0.5840 -0.0939 -902.1244 -641.3246 -428.2789 -0.0409 -0.1590 -0.0244 0 -781.64785 4.489E-9 1.868E-4 -5.9382248,9.5780031,-3.6397783,-0.0018141,-0.0017572,0.0002055 C01 [X(C11H13N1O4)] 0.0000456 -0.422177 -0.0000152 @ 0.000173885 0.000319186 0.000008089 -0.000174022 0.000318976 -0.000034455 0.000211349 0.000144917 0.000010296 -0.000211382 0.000144860 -0.000047039 0.000000205 -0.000201263 -0.000006669 0.000746689 0.000090682 0.000013147 -0.000746947 0.000090752 -0.000035689 -0.000183031 0.000091989 0.000000748 0.000182968 0.000091824 -0.000003225 0.000000120 -0.000145510 0.000001792 -0.000632968 -0.000407699 -0.000026816 0.000633064 -0.000407457 0.000121320 0.000025982 -0.000203864 0.000000089 -0.000025881 -0.000203766 -0.000002189 -0.000066656 0.000216903 0.000000248 0.000066582 0.000216893 -0.000000938 0.000034434 -0.000059819 -0.000001053 -0.000034406 -0.000059798 0.000001113 -0.000000017 0.000004851 0.000000068 -0.000036669 0.000016508 0.000008579 -0.000036992 0.000017103 -0.000008621 0.000035906 0.000015525 -0.000008153 0.000037745 0.000018102 0.000009051 0.000025652 -0.000014377 0.000018027 0.000025617 -0.000014408 -0.000018068 0.000006777 -0.000026148 -0.000000082 -0.000006749 -0.000026168 0.000000224 -0.000025601 -0.000014409 0.000018147 -0.000025651 -0.000014382 -0.000017941 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254510 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19196.inp" -scrdir="/scratch/" chk=000254510-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 000254510 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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| 0.000747 0.000187 0.004810 0.001376 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.999632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.2148579372 186 436 186 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 29 29 29 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 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675484 0.000000 2.329084 6.246745 0.000000 6.246742 2.329083 7.185817 0.000000 2.724842 2.724845 3.636601 3.636601 0.000000 2.413922 4.087994 2.433364 4.759206 1.363176 0.000000 4.087992 2.413923 4.759207 2.433363 1.363177 2.328029 0.000000 3.703000 5.006696 2.848130 5.056004 2.450564 1.419999 2.769514 0.000000 5.006694 3.702999 5.056005 2.848128 2.450564 2.769513 1.419998 2.428581 0.000000 4.847588 4.847589 4.257810 4.257808 2.846749 2.433716 2.433716 1.410779 1.410780 0.000000 1.380058 5.009421 1.259328 6.101354 2.480076 1.508069 3.717655 2.499820 4.277208 3.795995 0.000000 5.009419 1.380058 6.101354 1.259328 2.480078 3.717655 1.508068 4.277208 2.499819 3.795994 4.959856 0.000000 1.497987 6.003655 2.745363 7.712623 4.222774 3.791178 5.585943 4.934888 6.473775 6.194040 2.436398 6.464651 0.000000 6.003657 1.497987 7.712626 2.745360 4.222776 5.585944 3.791176 6.473775 4.934885 6.194039 6.464653 2.436397 7.229180 0.000000 2.421078 5.996049 4.233974 8.010854 4.869959 4.823878 6.184883 6.121095 7.286832 7.254791 3.702421 6.754931 1.524559 6.989324 0.000000 5.996055 2.421079 8.010860 4.233972 4.869965 6.184888 4.823879 7.286836 6.121095 7.254793 6.754937 3.702421 6.989328 1.524560 6.435915 0.000000 4.026335 6.056628 2.494150 6.138687 3.417081 2.171488 3.861154 1.093456 3.439340 2.200557 2.666774 5.369184 5.013814 7.535973 6.362713 8.286341 0.000000 6.056625 4.026333 6.138688 2.494146 3.417080 3.861153 2.171487 3.439339 1.093456 2.200558 5.369183 2.666771 7.535971 5.013808 8.286336 6.362710 4.378446 0.000000 5.830141 5.830141 4.932200 4.932197 3.941022 3.434819 3.434819 2.181634 2.181633 1.094273 4.679399 4.679397 7.111396 7.111393 8.249817 8.249818 2.555008 2.555007 0.000000 2.122056 6.614090 2.685113 8.217252 4.691507 4.097480 6.027424 5.088940 6.803070 6.396286 2.691170 6.990954 1.105320 7.867527 2.202709 7.672615 5.026273 7.874911 7.245063 0.000000 2.122055 6.614152 2.685096 8.217299 4.691459 4.097438 6.027348 5.088875 6.802982 6.396201 2.691207 6.990867 1.105321 7.867729 2.202708 7.672944 5.026223 7.874812 7.244971 1.789572 0.000000 6.614251 2.122054 8.217503 2.685266 4.691643 6.027601 4.097610 6.803285 5.089116 6.396500 6.991120 2.691179 7.867735 1.105321 7.672802 2.202710 7.875143 5.026432 7.245290 8.582148 8.393686 0.000000 6.613996 2.122059 8.217055 2.684938 4.691331 6.027174 4.097307 6.802769 5.088694 6.395986 6.990707 2.691199 7.867523 1.105320 7.672752 2.202707 7.874584 5.026055 7.244739 8.393235 8.582088 1.789572 0.000000 2.670370 5.624130 4.653828 7.701444 4.782860 4.916174 6.030535 6.254764 7.200525 7.292857 3.977426 6.465978 2.176397 6.528341 1.103087 5.911310 6.599014 8.154109 8.315606 3.114625 2.549733 7.105244 7.326963 0.000000 2.670351 5.624020 4.653831 7.701359 4.782877 4.916186 6.030579 6.254797 7.200580 7.292908 3.977386 6.466036 2.176395 6.528061 1.103087 5.910847 6.599038 8.154175 8.315665 2.549745 3.114623 7.326692 7.104990 1.787977 0.000000 3.395508 7.078323 4.878089 9.114790 5.949279 5.807901 7.275862 7.044945 8.346691 8.240488 4.566393 7.859466 2.164745 8.020446 1.105344 7.370124 7.176652 9.360923 9.204103 2.553393 2.553406 8.704429 8.704388 1.792743 1.792743 0.000000 7.078329 3.395509 9.114796 4.878087 5.949284 7.275866 5.807902 8.346694 7.044943 8.240489 7.859472 4.566393 8.020450 2.164746 7.370125 1.105343 9.360928 7.176648 9.204102 8.704213 8.704609 2.553408 2.553391 6.815274 6.814733 8.250101 0.000000 5.624248 2.670368 7.701664 4.653927 4.783041 6.030792 4.916320 7.200816 6.254963 7.293123 6.466254 3.977408 6.528351 2.176397 5.911127 1.103087 8.154433 6.599176 8.315888 7.326829 7.105460 2.549735 3.114624 5.240234 5.536397 6.815044 1.792743 0.000000 5.623913 2.670351 7.701151 4.653728 4.782705 6.030332 4.916042 7.200298 6.254597 7.292646 6.465773 3.977403 6.528060 2.176394 5.911030 1.103086 8.153863 6.598870 8.315384 7.104781 7.326832 3.114624 2.549742 5.536854 5.239720 6.814962 1.792743 1.787977 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,7,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:29OOO1O1N2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s6;s2s4s7;s1;s2;s13;s14;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6016158 0.3337016 0.2158263 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= 38601 LenC2= 6634 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.307970771153 -781.398166376454 -0.090195605301 -781.424569210550 -0.026402834096 -780.985621045913 0.438948164638 -781.620860255675 -0.635239209762 -781.644864324048 -0.024004068373 -781.647695996516 -0.002831672468 -781.647813345960 -0.000117349444 -781.647834519062 -0.000021173102 -781.647840118463 -0.000005599400 -781.647849844745 -0.000009726283 -781.647849932511 -0.000000087766 -781.647849940511 -0.000000008000 -781.647850007213 -0.000000066702 -781.647850033261 -0.000000026047 -781.647850033608 -0.000000000347 -781.647850033648 -0.000000000040 -781.647850033666 -0.000000000018 -781.647850034 18 7.780500345119e+02 -3.921815527908e+03 1.314902785425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.42D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.25D+02 3.93D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.22D-01 1.62D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 7.12D-04 3.93D-03. 63 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.93D-07 4.62D-05. 12 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.96D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 2.72D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.146 0.000 173.671 -0.005 -0.004 74.344 335.222 0.000 309.432 -0.011 -0.017 115.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300.900S 2018-02-14T06:05:53.000+01:00 -18.80744 -18.80744 -18.76309 -18.76309 -14.02151 -10.03320 -10.03317 -9.96980 -9.96979 -9.95774 -9.95774 -9.94363 -9.93847 -9.93846 -9.89428 -9.89428 -1.01232 -1.01185 -0.93232 -0.93223 -0.89213 -0.75398 -0.73849 -0.70602 -0.69982 -0.62606 -0.61813 -0.58104 -0.56638 -0.53013 -0.50648 -0.48867 -0.47880 -0.45043 -0.43916 -0.43707 -0.43060 -0.40421 -0.40131 -0.40028 -0.38070 -0.38002 -0.36684 -0.35549 -0.35238 -0.35065 -0.34857 -0.34349 -0.32114 -0.31671 -0.30128 -0.29874 -0.28078 -0.25953 -0.25745 -0.25621 -0.24786 -0.23068 -0.21168 -0.10524 -0.10156 -0.03345 0.01099 0.05013 0.05391 0.08711 0.08971 0.09041 0.09994 0.10605 0.10817 0.12127 0.13755 0.15604 0.15687 0.16160 0.16357 0.16390 0.17188 0.18187 0.18819 0.18847 0.19298 0.19558 0.19629 0.20887 0.22785 0.23918 0.24073 0.25081 0.26732 0.26885 0.27016 0.27194 0.27323 0.28116 0.28131 0.28562 0.29716 0.30695 0.31090 0.32963 0.32986 0.34424 0.34884 0.35061 0.35709 0.35957 0.36722 0.38893 0.40735 0.41901 0.43539 0.43586 0.45454 0.45829 0.46684 0.47271 0.49680 0.50120 0.51257 0.53576 0.56827 0.57610 0.58580 0.62239 0.62367 0.67591 0.67613 0.71016 0.71988 0.72119 0.75393 0.77751 0.80731 0.81206 0.83648 0.85188 0.85749 0.85899 0.87184 0.88108 0.90658 0.93701 0.93708 0.95858 0.98211 1.00732 1.02961 1.03859 1.04793 1.06328 1.06461 1.06486 1.07944 1.08089 1.09115 1.13108 1.15723 1.21827 1.24419 1.26519 1.29010 1.37490 1.39340 1.44619 1.64990 1.65705 1.75553 1.75744 22.27206 22.43821 22.46557 22.49281 22.49300 22.56471 22.60318 22.62002 22.62172 22.64363 22.72398 31.52616 41.50876 41.51588 41.54885 41.55038 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 29 O O O O 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 -0.227894 -0.227894 -0.252543 -0.252543 0.088198 -0.054415 -0.054415 -0.260628 -0.260628 -0.174914 0.188562 0.188562 -0.226751 -0.226751 -0.668075 -0.668075 0.282037 0.282037 0.250845 0.230355 0.230357 0.230351 0.230361 0.234327 0.234326 0.208277 0.208278 0.234325 0.234328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.227894 -0.227894 -0.252543 -0.252543 0.088198 -0.054415 -0.054415 0.021409 0.021409 0.075931 0.188562 0.188562 0.233961 0.233961 0.008856 0.008855 0.00000 8.20753575e-07 4.22175473e-01 2.03575267e-05 1.80146481e+02 7.74634031e-05 1.73670900e+02 -4.87190672e-03 -3.63854744e-03 7.43439061e+01 -5.2331 -0.0003 0.0006 0.0008 2.1883 3.2829 17.3322 32.6397 54.1507 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 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