Gaussian 09 GINC-KIMIK2031 CBGUSER 000226321 EM64L-G09RevD.01 12-Jan-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 194.12259999999992 0 1 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8751.inp" -scrdir="/scratch/" chk=000226321.chk nprocshared=4 mem=7500MB #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 000226321 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 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 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 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 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 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 15 15 15 5 9 6 13 13 14 6 7 8 10 16 11 19 12 17 18 11 14 20 21 22 23 15 24 25 26 1.3623 1.4261 1.3621 1.4041 1.2239 1.1621 1.3948 1.3947 1.3949 1.3949 1.088 1.3948 1.0866 1.5139 1.0971 1.0954 1.3949 1.4287 1.0875 1.0937 1.095 1.0951 1.4999 1.0928 1.0936 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 5 5 10 6 6 11 1 1 1 12 12 17 7 7 11 8 8 10 9 9 9 21 21 22 2 2 3 13 13 13 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 9 13 6 7 7 5 8 8 10 16 16 11 19 19 12 17 18 17 18 18 11 14 14 10 20 20 21 22 23 22 23 23 3 15 15 24 25 26 25 26 26 117.0336 114.0809 120.5251 119.4742 120.0007 120.5143 119.4826 120.0031 120.004 119.9866 120.0072 119.9922 120.3957 119.6121 109.0141 111.0017 108.961 109.1724 109.8457 108.8344 119.9914 120.0282 119.9804 120.0085 119.13 120.8615 110.9611 110.6331 110.5647 108.8443 108.8397 106.8844 125.7927 109.997 124.2101 109.6921 109.3764 109.7427 108.6475 110.6874 108.6655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 4 4 14 14 10 10 16 16 -1 -2 180.0075 estimate D2E/DX2|estimate D2E/DX2 179.9984 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 9 9 5 5 5 13 13 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 16 16 6 6 19 19 1 1 1 17 17 17 18 18 18 7 7 14 14 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 5 5 9 9 9 6 6 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 15 15 6 7 12 17 18 5 8 3 15 2 8 2 8 10 16 10 16 11 19 11 19 11 14 11 14 10 20 10 20 21 22 23 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 120.0213 -59.9974 -150.6034 -30.3136 89.5238 -89.9947 90.0004 -0.1168 179.9964 -0.0204 179.9846 179.9985 0.0034 -179.9738 -0.5144 0.0075 179.4669 179.9915 0.0454 -0.0134 -179.9595 -0.0085 179.9827 -179.4677 0.5234 0.0125 -179.9821 179.9589 -0.0357 -179.3503 -58.4305 59.7816 59.2399 -179.8403 -61.6282 -60.026 60.8938 179.1059 -0.0015 179.993 -179.9927 0.0018 -61.006 179.9248 60.8032 119.105 0.0358 -119.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 32733 LenC2= 5838 LenP2D= 19688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00371 0.00573 0.00987 0.01735 0.01980 0.02152 0.02157 0.02158 0.02164 0.02165 0.02189 0.02264 0.02301 0.03764 0.04557 0.05593 0.05667 0.05734 0.05815 0.06115 0.07142 0.07376 0.07661 0.11165 0.13707 0.15690 0.15949 0.15990 0.16006 0.16039 0.16112 0.16118 0.16361 0.16546 0.22031 0.22608 0.22867 0.23539 0.24698 0.25147 0.25334 0.25370 0.25888 0.27360 0.30545 0.31254 0.32253 0.34067 0.34183 0.34236 0.34273 0.34380 0.34455 0.34469 0.34739 0.35093 0.35135 0.35345 0.36092 0.41286 0.42403 0.42738 0.44997 0.46410 0.46653 0.47643 0.48447 0.52015 0.52428 0.93611 1.28005 RFO step: Lambda=-4.15183616D-08. 1 2 3 0.00103769 0.00000121 0.00000000 0.00000109 0.00000010 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.62621 2.80143 2.68057 2.70987 2.34334 2.26061 2.69580 2.66774 2.65190 2.68859 2.06489 2.66495 2.06687 2.88144 2.09433 2.09569 2.68110 2.72127 2.06565 2.08810 2.08493 2.08428 2.85012 2.08778 2.07753 2.08296 2.06076 2.07367 2.02287 2.18562 2.07456 2.09479 2.07331 2.11277 2.09395 2.11133 2.07788 2.09854 2.07033 2.11431 1.86281 1.90080 1.90324 1.94577 1.94654 1.90350 2.10416 2.08379 2.09522 2.08213 2.10559 2.09544 1.91751 1.93411 1.92949 1.89207 1.89396 1.89578 2.14589 1.90065 2.23661 1.90483 1.91775 1.93043 1.90839 1.87433 1.92741 3.14032 3.14035 3.05951 -0.09953 -3.08591 -0.98316 1.09227 -1.11659 2.09733 -0.18007 2.97033 0.03303 3.10064 -3.09228 -0.02468 -3.10700 0.02667 0.01667 -3.13285 3.08264 -0.06297 0.01415 -3.13146 0.00150 3.13737 -3.13232 0.00355 0.00443 3.13835 -3.13304 0.00087 3.14085 -1.05191 1.05099 1.06717 -3.12559 -1.02270 -1.06527 1.02516 3.12806 -0.01224 3.13698 3.13511 0.00115 -1.27142 2.91935 0.78695 1.87958 -0.21284 -2.34524 0.00008 -0.00007 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00030 -0.00008 0.00010 -0.00002 0.00002 -0.00006 -0.00002 0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00000 0.00018 -0.00005 -0.00003 0.00008 0.00029 -0.00021 -0.00009 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00011 0.00016 0.00004 -0.00020 -0.00008 -0.00006 0.00004 0.00002 0.00003 0.00003 -0.00006 -0.00010 0.00001 0.00009 0.00003 -0.00006 0.00003 -0.00001 -0.00005 0.00006 0.00017 0.00005 -0.00011 0.00007 -0.00009 -0.00010 -0.00004 -0.00010 -0.00060 -0.00069 -0.00036 -0.00026 -0.00020 0.00125 0.00138 -0.00028 -0.00001 -0.00039 -0.00052 -0.00031 -0.00044 0.00039 0.00059 0.00029 0.00050 0.00014 0.00005 0.00026 0.00016 0.00003 -0.00002 -0.00017 -0.00022 0.00007 0.00001 0.00017 0.00011 -0.00016 -0.00018 -0.00008 -0.00031 -0.00033 -0.00023 -0.00008 -0.00011 0.00000 -0.00022 -0.00016 -0.00016 -0.00010 0.00144 0.00122 0.00138 0.00174 0.00151 0.00167 0.00005 -0.00002 -0.00005 0.00006 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00007 0.00002 0.00003 -0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00012 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00004 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00017 -0.00030 0.00051 0.00048 0.00044 0.00016 0.00020 -0.00041 -0.00044 -0.00015 -0.00018 -0.00002 -0.00006 0.00014 0.00007 0.00000 -0.00007 -0.00005 0.00003 -0.00002 0.00006 0.00013 -0.00010 0.00020 -0.00003 0.00015 0.00012 0.00007 0.00003 -0.00024 -0.00019 -0.00027 -0.00025 -0.00021 -0.00029 -0.00015 -0.00010 -0.00018 -0.00021 -0.00017 0.00003 0.00006 0.00008 0.00011 0.00009 0.00005 0.00008 0.00005 0.00022 -0.00031 -0.00013 0.00015 -0.00004 0.00001 -0.00009 -0.00002 0.00012 -0.00001 -0.00001 -0.00006 0.00000 0.00005 0.00002 0.00005 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00004 0.00007 0.00020 -0.00003 -0.00007 0.00009 0.00034 -0.00025 -0.00010 0.00000 -0.00003 0.00003 0.00003 -0.00007 0.00004 0.00011 0.00010 0.00017 -0.00005 -0.00021 -0.00012 -0.00005 0.00004 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00010 0.00010 0.00013 0.00003 -0.00006 0.00009 -0.00008 -0.00009 -0.00001 -0.00002 -0.00077 -0.00099 0.00015 0.00022 0.00024 0.00141 0.00158 -0.00070 -0.00045 -0.00053 -0.00071 -0.00032 -0.00050 0.00052 0.00066 0.00029 0.00043 0.00009 0.00008 0.00024 0.00023 0.00017 -0.00012 0.00003 -0.00026 0.00022 0.00013 0.00024 0.00014 -0.00039 -0.00038 -0.00035 -0.00056 -0.00054 -0.00052 -0.00023 -0.00021 -0.00019 -0.00043 -0.00033 -0.00013 -0.00004 0.00153 0.00132 0.00146 0.00179 0.00158 0.00172 2.62643 2.80111 2.68044 2.71002 2.34329 2.26062 2.69571 2.66772 2.65201 2.68858 2.06489 2.66489 2.06687 2.88149 2.09435 2.09574 2.68115 2.72124 2.06566 2.08811 2.08493 2.08429 2.85008 2.08777 2.07752 2.08300 2.06083 2.07387 2.02285 2.18556 2.07465 2.09512 2.07306 2.11268 2.09395 2.11130 2.07791 2.09856 2.07026 2.11435 1.86292 1.90090 1.90341 1.94572 1.94633 1.90338 2.10411 2.08383 2.09523 2.08215 2.10562 2.09539 1.91750 1.93410 1.92952 1.89208 1.89392 1.89579 2.14589 1.90055 2.23671 1.90495 1.91778 1.93036 1.90848 1.87424 1.92732 3.14031 3.14033 3.05874 -0.10052 -3.08576 -0.98294 1.09250 -1.11518 2.09891 -0.18077 2.96988 0.03250 3.09993 -3.09261 -0.02518 -3.10648 0.02733 0.01696 -3.13242 3.08273 -0.06289 0.01439 -3.13123 0.00166 3.13725 -3.13229 0.00330 0.00465 3.13848 -3.13281 0.00102 3.14046 -1.05228 1.05064 1.06661 -3.12613 -1.02321 -1.06549 1.02495 3.12787 -0.01266 3.13665 3.13497 0.00111 -1.26989 2.92067 0.78841 1.88137 -0.21126 -2.34352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.004952 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.244870e-08 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 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 15 15 15 5 9 6 13 13 14 6 7 8 10 16 11 19 12 17 18 11 14 20 21 22 23 15 24 25 26 1.3897 1.4825 1.4185 1.434 1.24 1.1963 1.4266 1.4117 1.4033 1.4227 1.0927 1.4102 1.0937 1.5248 1.1083 1.109 1.4188 1.44 1.0931 1.105 1.1033 1.103 1.5082 1.1048 1.0994 1.1023 -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 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 5 6 1 1 6 2 2 5 5 5 10 6 6 11 1 1 1 12 12 17 7 7 11 8 8 10 9 9 9 21 21 22 2 2 3 13 13 13 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 9 13 6 7 7 5 8 8 10 16 16 11 19 19 12 17 18 17 18 18 11 14 14 10 20 20 21 22 23 22 23 23 3 15 15 24 25 26 25 26 26 118.0729 118.8128 115.902 125.227 118.8636 120.0224 118.7918 121.053 119.9747 120.9701 119.0536 120.2373 118.6213 121.141 106.7311 108.9079 109.0476 111.4843 111.5284 109.0624 120.5595 119.3924 120.0473 119.2971 120.6416 120.0599 109.865 110.8161 110.5517 108.4074 108.516 108.6201 122.9505 108.8991 128.1481 109.1385 109.8789 110.6053 109.3428 107.391 110.4327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 4 14 10 16 -1 179.9272 -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 9 9 5 5 5 13 13 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 16 16 6 6 19 19 1 1 1 17 17 17 18 18 18 7 7 14 14 2 2 2 3 3 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 5 5 9 9 9 6 6 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 15 6 7 12 17 18 5 8 3 15 2 8 2 8 10 16 10 16 11 19 11 19 11 14 11 14 10 20 10 20 21 22 23 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 175.2968 -5.7029 -176.8095 -56.3309 62.5822 -63.9759 120.1681 -10.3175 170.1875 1.8928 177.6533 -177.1748 -1.4142 -178.018 1.5279 0.9552 -179.4989 176.6222 -3.6078 0.8105 -179.4195 0.0857 179.7581 -179.4689 0.2036 0.2539 179.8141 -179.5101 0.0501 179.9575 -60.2699 60.2171 61.1442 -179.0832 -58.5961 -61.0352 58.7373 179.2244 -0.7012 179.736 179.6285 0.0657 -72.8468 167.2662 45.0887 107.692 -12.1949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 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0.00721 0.00478 -0.01674 -0.00827 -0.00852 -0.01724 0.00089 0.01707 0.00370 -0.05974 0.02019 -0.00457 0.08114 -0.00669 -0.00346 -0.00433 -0.08639 -0.06176 -0.01748 0.05922 0.02632 -0.08428 -0.01719 -0.01394 0.00281 -0.00216 0.00771 0.03360 0.00748 0.04717 0.02177 0.01334 -0.00382 -0.16289 -0.13806 0.00639 0.09739 -0.25285 -0.75883 -0.20890 -0.46315 -0.62671 -0.23703 -0.14306 0.48353 -0.59852 -0.28391 -0.08075 -0.24746 -0.25667 0.12386 -1.30085 -1.09438 -0.22959 -0.12261 0.71872 -0.36129 -0.06988 -0.24895 -0.15667 0.21519 0.30945 -0.19704 -0.07281 0.28113 -0.26909 0.09831 -0.04747 -0.35620 -0.07300 -0.37718 -0.07195 -0.20335 -0.05280 -0.23380 -0.05122 -0.26773 0.05823 -0.14810 -0.08498 0.08193 -0.07391 0.13533 0.03007 -0.04819 0.11972 -0.11080 0.05022 -0.36364 -0.44629 0.03284 -0.13539 -0.04655 0.04991 -0.41577 -0.20404 -0.06190 0.11815 -0.17754 0.13543 -0.16650 -0.27278 0.10158 0.14624 -0.44689 0.07669 -0.84227 -0.28889 -0.17190 -0.61606 -0.38158 0.03262 -0.05982 0.27349 0.93085 -0.57290 -0.05384 -0.70736 1.83130 0.09355 0.09928 -0.53014 0.52362 0.80513 -0.32141 0.18691 -0.12274 0.26882 0.17151 -0.08836 -0.04881 0.11816 -0.15622 0.08106 0.02570 -0.04546 -0.10252 0.01297 -0.01916 0.00250 -0.10232 -0.08503 0.01304 -0.00290 0.00754 0.00541 0.00032 -0.01122 0.00120 -0.00055 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13217 0.85954 0.93208 0.89527 1.25058 1.08073 1.15659 0.39266 0.21013 0.35637 1.13229 0.85933 0.94693 0.89409 1.03161 1.28013 1.15466 0.16358 0.44693 0.33215 1.13251 0.85915 0.97791 0.84704 1.29365 1.01324 1.08224 0.39831 0.36651 0.22941 1.16037 0.82966 0.94761 0.74667 1.06971 0.82680 0.83971 0.15490 0.20393 0.21561 1.17433 0.81389 0.77255 0.26586 0.89489 0.85949 0.82920 -0.00781 -0.07495 0.19370 1.17428 0.81389 0.77114 0.29344 0.78810 0.95763 0.84878 -0.05792 -0.01104 0.17882 1.17429 0.81392 0.74928 0.58050 0.91043 0.95077 0.78891 0.13209 0.17812 0.23201 1.17434 0.81402 0.75505 0.52292 0.92037 0.94350 0.77534 0.02221 0.15171 0.22354 1.17435 0.81422 0.74961 0.58662 0.93995 0.84788 0.82848 0.09929 0.08728 0.12009 1.17425 0.81400 0.75665 0.37146 0.87890 0.94721 0.83250 -0.09846 -0.33206 0.19303 1.17434 0.81401 0.75242 0.56142 0.92989 0.92999 0.77370 0.13972 0.09811 0.22467 1.17419 0.81430 0.72796 0.67704 0.87226 0.92583 0.93697 0.12806 0.20403 0.22088 1.17465 0.81401 0.81363 0.22429 0.89327 0.72758 0.82143 0.07628 0.14533 0.07778 1.17454 0.81358 0.78453 0.30550 0.95466 0.80596 0.80794 0.15779 0.26439 0.20419 1.17413 0.81430 0.72865 0.70745 0.86465 0.94200 0.95885 0.14161 0.21055 0.21332 0.51326 0.21601 0.51819 0.25939 0.52273 0.26759 0.51427 0.22862 0.51576 0.21976 0.51142 0.27179 0.51210 0.25583 0.51273 0.26195 0.50631 0.23729 0.50767 0.24197 0.50693 0.24217 4.8217 0.3174 -0.5826 4.8671 -101.4474 -72.4675 -95.2495 -2.1846 1.8946 -3.3089 -11.7259 17.2539 -5.5281 -2.1846 1.8946 -3.3089 170.0205 13.7478 -7.3314 -3.4211 32.2454 -21.3490 -16.2762 -1.6075 3.0703 -7.6175 -3774.8293 -1215.4656 -277.1322 -5.2593 88.7700 6.4221 -4.1493 -12.6483 2.0609 -681.7119 -597.6564 -276.4293 11.2206 2.4562 -3.4979 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 0 194.12259999999992 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743762 0.000000 3.016166 2.351267 0.000000 6.032165 6.864665 7.453187 0.000000 1.389733 2.464170 3.159970 4.908654 0.000000 2.387153 1.418496 2.806899 5.447572 1.426557 0.000000 2.487484 3.742972 4.309679 3.556987 1.411705 2.443825 0.000000 3.689896 2.428767 3.797856 4.908569 2.463673 1.403323 2.832268 0.000000 1.482452 4.224153 4.105432 6.117667 2.463345 3.748397 2.908360 4.925074 0.000000 3.762302 4.228513 5.009917 2.636298 2.454397 2.811297 1.422742 2.441273 4.330222 0.000000 4.234840 3.724934 4.807683 3.565440 2.849409 2.439520 2.467735 1.410232 5.169552 1.418775 0.000000 2.413324 4.859740 4.480952 7.634706 3.720797 4.786037 4.401216 6.100110 1.524793 5.815219 6.543751 0.000000 2.955090 1.434000 1.240041 7.702383 3.116719 2.455437 4.446234 3.521828 4.279894 5.112637 4.746340 4.601948 0.000000 4.957842 5.668455 6.325235 1.196266 3.764887 4.251315 2.471626 3.760407 5.218734 1.440033 2.476413 6.743096 6.522592 0.000000 3.986205 2.394190 2.474456 9.108848 4.402071 3.723976 5.791153 4.736483 5.224282 6.490911 6.053796 5.177134 1.508221 7.919423 0.000000 2.782830 4.642876 4.963953 3.512598 2.185056 3.445174 1.092694 3.924720 2.606091 2.174422 3.448628 4.122595 5.204335 2.676942 6.508637 0.000000 2.119133 4.681211 4.142900 5.753136 2.721276 4.035561 2.842674 5.074653 1.108271 4.196205 5.150892 2.188855 4.610966 4.934753 5.721261 2.381095 0.000000 2.121459 4.743867 5.033304 5.740882 2.767775 4.113163 2.857858 5.145883 1.108991 4.222153 5.200407 2.189956 5.070981 4.937257 5.993137 2.344653 1.805808 0.000000 4.539779 2.626633 4.110655 5.747762 3.442974 2.153150 3.925643 1.093743 5.871598 3.442858 2.186402 6.936885 3.690937 4.658131 4.703946 5.018224 6.060005 6.140781 0.000000 5.327659 4.606764 5.702146 3.548432 3.942472 3.432969 3.456656 2.180580 6.240009 2.182073 1.093095 7.631112 5.640161 2.704099 6.903696 4.346671 6.176982 6.225068 2.532974 0.000000 3.385467 5.940119 5.455801 7.986916 4.590484 5.767535 5.036168 7.029565 2.165874 6.456213 7.334814 1.104974 5.673546 7.214267 6.245549 4.538649 2.535247 2.535580 7.919154 8.404512 0.000000 2.668257 4.799698 4.823709 8.130780 4.006118 4.915453 4.826024 6.257574 2.176682 6.200925 6.815793 1.103300 4.661870 7.200386 4.986955 4.658130 3.106302 2.534509 7.019679 7.900638 1.791134 0.000000 2.663709 4.736772 3.892855 8.133932 3.970643 4.848177 4.812434 6.196033 2.173083 6.178576 6.773998 1.102955 4.160632 7.193434 4.660794 4.671531 2.528395 3.104672 6.946566 7.858592 1.792078 1.791889 0.000000 3.770630 2.747101 3.099946 9.303428 4.447941 4.013194 5.858577 5.174653 4.880670 6.713223 6.430928 4.625408 2.141944 8.124565 1.104807 6.465189 5.546164 5.576447 5.273798 7.349097 5.674687 4.243245 4.206014 0.000000 4.672237 3.339457 2.657241 9.838494 5.172415 4.573908 6.531383 5.560813 5.770847 7.258806 6.848790 5.562325 2.147321 8.663666 1.099380 7.195022 6.151815 6.651154 5.506653 7.683623 6.566256 5.468152 4.855770 1.798287 0.000000 4.698320 2.549726 3.241837 9.395926 4.894383 3.956369 6.246101 4.727812 6.040790 6.761710 6.119234 6.106603 2.158661 8.200400 1.102256 7.068901 6.576203 6.706489 4.462589 6.856951 7.194077 5.831803 5.683692 1.778633 1.808231 0.000000 0.8739400 0.3937432 0.2896536 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 32733 LenC2= 5808 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.22D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.967733416082 -704.906694445315 0.061038970767 -705.137120343070 -0.230425897755 -705.120174325567 0.016946017503 -705.222063875158 -0.101889549591 -705.253332077170 -0.031268202012 -705.253781864928 -0.000449787758 -705.253955007742 -0.000173142814 -705.253979434850 -0.000024427108 -705.253982075248 -0.000002640398 -705.253965138663 0.000016936586 -705.253965088164 0.000000050499 -705.253965314216 -0.000000226051 -705.253965378957 -0.000000064741 -705.253965404660 -0.000000025704 -705.253965405417 -0.000000000756 -705.253965405440 -0.000000000023 -705.253965405459 -0.000000000020 -705.253965405479 -0.000000000020 -705.253965405 19 7.029280908817e+02 -3.545127505264e+03 1.187560891225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89699349e+00 1.24893394e-01 -2.29222202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.024440734 0.009334916 -0.024895182 0.029646095 0.006710417 -0.006257681 -0.020590514 -0.007409281 0.025125713 -0.070924293 -0.014746510 0.013865669 -0.014453168 -0.005555155 0.002337508 -0.032287175 0.003837753 -0.002447234 -0.004356659 -0.008637696 -0.000247366 -0.003904709 0.005996101 -0.001195607 0.003554959 -0.022531656 0.018897842 -0.013024983 -0.004170386 0.002943710 -0.000923247 0.019767298 0.000543912 0.004662251 0.000851616 -0.006296324 0.035113980 0.006701940 -0.013078461 0.060617101 0.012553989 -0.011953597 0.001760147 -0.000039733 0.003721295 -0.000459599 -0.003987976 -0.000187369 -0.003527847 0.004566920 0.005537863 -0.006572559 -0.007143564 0.001466981 0.004062492 0.004044032 -0.000253435 -0.004156360 0.001870069 0.001085294 0.000332166 -0.004727707 0.004852264 0.000509644 -0.004072529 -0.004976812 0.004056682 0.004288474 0.002698658 0.002728846 -0.001461862 -0.007882659 0.001572535 0.000116921 0.003918805 0.002123481 0.003843609 -0.007323786 0.070924293 0.015091066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.277502312351 -705.277526554066 -0.000024241716 -705.277526682506 -0.000000128440 -705.277526643811 0.000000038695 -705.277526751142 -0.000000107331 -705.277526757554 -0.000000006412 -705.277526757735 -0.000000000181 -705.277526757764 -0.000000000029 -705.277526757774 -0.000000000010 -705.277526758 9 7.018930835638e+02 -3.507013391741e+03 1.169321635031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.823165 -18.812679 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0.446918 0.458079 0.463644 0.482580 0.492830 0.509205 0.521068 0.552662 0.576382 0.593801 0.611421 0.617215 0.628518 0.640743 0.656065 0.675172 0.700396 0.714411 0.744037 0.803010 0.823333 0.846677 0.857186 0.869120 0.874259 0.895812 0.907458 0.931249 0.942469 0.953935 0.994527 1.014236 1.042811 1.053469 1.061563 1.064564 1.072835 1.077794 1.088661 1.112455 1.149290 1.158013 1.217210 1.266716 1.276511 1.325041 1.342921 1.419699 1.659467 1.732138 1.785097 22.253168 22.354760 22.485223 22.495077 22.558910 22.596919 22.605987 22.619343 22.641155 22.689319 22.755052 31.479289 41.513812 41.528504 41.549413 29.115156 29.115825 29.116628 22.048161 15.958570 15.955282 15.955610 15.959515 15.955182 15.947533 15.953393 15.954719 15.954441 15.954815 15.956241 2.479178 2.556289 2.816920 2.162582 1.654209 1.682025 1.624763 1.594114 1.663972 1.658218 1.607738 1.504511 1.804586 1.515961 1.453639 1.520480 1.555300 1.223027 1.726242 1.239442 1.511334 1.486778 1.328587 1.397291 1.284293 1.392171 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3.865307 2.898471 5.132774 5.380559 5.436458 57.409169 57.405841 57.403491 57.413250 57.408023 57.387769 57.398855 57.391980 57.391758 57.398419 57.382265 80.059487 105.843678 105.844982 105.841243 7.018930835638D+02 PT2810.900S 2018-01-12T03:12:14.000+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 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 -0.266107 -0.241698 -0.199979 0.005046 0.278844 0.242874 -0.510321 -0.303001 -0.247776 0.462515 -0.398274 -0.681533 0.231742 -0.273078 -0.755515 0.270726 0.222428 0.209678 0.257118 0.264480 0.216786 0.232068 0.225319 0.256393 0.250361 0.250902 0.00000 -9.99363 -9.98903 -9.97350 -9.96278 -9.95270 -9.93829 -9.93446 -9.93382 -9.91873 -9.90571 -1.02623 -0.99006 -0.95458 -0.84205 -0.80698 -0.73528 -0.72197 -0.69684 -0.68548 -0.61525 -0.60432 -0.55999 -0.54325 -0.52062 -0.47232 -0.46114 -0.45250 -0.44614 -0.42829 -0.41943 -0.41631 -0.39805 -0.38192 -0.37287 -0.36846 -0.36525 -0.35578 -0.34793 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85934 0.94439 0.91115 1.14099 0.99991 1.29007 0.35079 0.18084 0.45345 1.13236 0.85931 0.94735 0.90610 0.99332 1.26180 1.17484 0.17927 0.45883 0.37714 1.13255 0.85912 0.98017 0.85380 1.29874 1.00908 1.06577 0.40935 0.35813 0.23152 1.16045 0.82962 0.95327 0.76562 1.03894 0.82909 0.83331 0.16406 0.21493 0.23116 1.17440 0.81391 0.77381 0.28164 0.85905 0.86381 0.82762 0.00101 -0.08628 0.18946 1.17439 0.81396 0.76828 0.33928 0.77644 0.92400 0.84461 -0.06457 -0.01933 0.19422 1.17429 0.81399 0.74398 0.58843 0.89278 0.94058 0.80512 0.10193 0.17567 0.26759 1.17436 0.81407 0.75409 0.54033 0.91239 0.93756 0.77516 0.01855 0.16190 0.23731 1.17443 0.81419 0.74911 0.61441 0.93779 0.68689 0.95267 0.10905 0.03534 0.16742 1.17430 0.81403 0.75373 0.40626 0.86983 0.92877 0.82957 -0.12347 -0.28507 0.19690 1.17437 0.81406 0.75161 0.56728 0.93056 0.90970 0.77338 0.14422 0.08941 0.22879 1.17421 0.81433 0.72497 0.69436 0.86944 0.91400 0.93881 0.13634 0.18892 0.23008 1.17474 0.81400 0.81644 0.23794 0.86400 0.71942 0.82101 0.08186 0.13634 0.07005 1.17459 0.81362 0.78653 0.34074 0.93837 0.79879 0.79254 0.14753 0.26023 0.21240 1.17416 0.81433 0.72786 0.71252 0.86651 0.93947 0.94257 0.14539 0.21351 0.20958 0.51287 0.21279 0.51377 0.26414 0.51451 0.27179 0.51009 0.23080 0.51249 0.22582 0.50685 0.27944 0.50834 0.26093 0.50762 0.25179 0.50096 0.24139 0.50510 0.24771 0.50325 0.24344 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 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 -0.263256 -0.290311 -0.198232 -0.020460 0.301574 0.248718 -0.504363 -0.325743 -0.241314 0.435156 -0.383377 -0.685451 0.264188 -0.265345 -0.745895 0.274335 0.222099 0.213698 0.259104 0.261689 0.213713 0.230738 0.240588 0.257649 0.247191 0.253306 0.00000 1.88143721e+00 -2.70549037e-01 -6.65131266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7821 -0.6877 -1.6906 5.1186 -102.7403 -70.4147 -94.1338 -5.1406 -0.9680 -3.1202 -13.6440 18.6815 -5.0375 -5.1406 -0.9680 -3.1202 168.4580 -9.7036 -29.5037 -1.6728 40.6855 -33.0338 -18.1075 -7.8102 -7.6899 -3.8919 -3894.2203 -1326.4117 -254.3018 -79.0953 41.9689 -47.8369 27.9450 -37.4101 48.5156 -733.9059 -619.6894 -291.8913 17.9281 0.0200 -14.8962 0 -705.2775268 7.327E-9 3.04E-5 -10.1439953,13.8892737,-3.7452784,-3.8218986,-0.7196742,-2.3197839 C01 [X(C11H11N1O3)] 1.8814372 -0.270549 -0.6651313 @ 0.000040738 -0.000119503 0.000003963 -0.000058385 0.000040547 -0.000006376 -0.000000366 0.000012694 -0.000022204 -0.000003495 -0.000001574 -0.000000562 -0.000079778 0.000095064 0.000005221 0.000067374 -0.000084544 0.000002807 -0.000001707 -0.000007133 -0.000015859 -0.000039636 0.000020588 -0.000007021 0.000020133 0.000107120 -0.000013545 -0.000011839 -0.000019258 0.000023046 0.000027368 0.000017885 -0.000014248 0.000001596 -0.000009275 -0.000011345 0.000043269 -0.000021940 0.000052778 0.000007892 0.000004450 -0.000004860 -0.000013158 -0.000005271 0.000009176 0.000002618 0.000003711 0.000007808 -0.000005272 -0.000012475 0.000001935 -0.000000557 -0.000015734 -0.000002550 0.000004237 -0.000002503 0.000000365 -0.000004699 -0.000003485 -0.000004042 0.000001478 -0.000001742 0.000007281 -0.000001921 -0.000002214 0.000001903 0.000001748 0.000000198 -0.000000199 0.000001902 0.000003284 -0.000005038 -0.000001097 -0.000000678 -0.000003481 0.000001558 0.000001788 -0.000004952 194.12259999999992 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226321 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9613.inp" -scrdir="/scratch/" chk=000226321-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226321 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 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 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 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 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| 0.000238 0.000043 0.019930 0.005690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.949193e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.5211382696 172 404 172 54 54 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 26 26 26 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 0 194.12259999999992 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743761 0.000000 3.016166 2.351267 0.000000 6.032165 6.864664 7.453187 0.000000 1.389733 2.464169 3.159970 4.908654 0.000000 2.387153 1.418495 2.806899 5.447572 1.426557 0.000000 2.487485 3.742972 4.309680 3.556987 1.411706 2.443826 0.000000 3.689896 2.428767 3.797856 4.908569 2.463673 1.403323 2.832269 0.000000 1.482453 4.224153 4.105432 6.117667 2.463345 3.748397 2.908360 4.925074 0.000000 3.762301 4.228512 5.009917 2.636298 2.454397 2.811297 1.422742 2.441273 4.330222 0.000000 4.234840 3.724934 4.807684 3.565440 2.849409 2.439520 2.467735 1.410232 5.169552 1.418775 0.000000 2.413324 4.859740 4.480952 7.634705 3.720797 4.786038 4.401216 6.100111 1.524793 5.815219 6.543751 0.000000 2.955089 1.434000 1.240041 7.702383 3.116718 2.455437 4.446234 3.521828 4.279894 5.112636 4.746340 4.601948 0.000000 4.957842 5.668455 6.325236 1.196265 3.764887 4.251315 2.471626 3.760408 5.218734 1.440034 2.476414 6.743096 6.522592 0.000000 3.986205 2.394191 2.474456 9.108848 4.402071 3.723976 5.791153 4.736484 5.224282 6.490911 6.053797 5.177134 1.508221 7.919424 0.000000 2.782830 4.642875 4.963953 3.512599 2.185056 3.445175 1.092694 3.924721 2.606090 2.174422 3.448629 4.122594 5.204335 2.676943 6.508637 0.000000 2.119133 4.681210 4.142900 5.753135 2.721276 4.035561 2.842674 5.074653 1.108271 4.196205 5.150892 2.188855 4.610965 4.934754 5.721261 2.381094 0.000000 2.121459 4.743866 5.033304 5.740881 2.767775 4.113163 2.857858 5.145883 1.108990 4.222153 5.200406 2.189956 5.070980 4.937257 5.993137 2.344652 1.805808 0.000000 4.539778 2.626632 4.110655 5.747763 3.442973 2.153149 3.925643 1.093743 5.871598 3.442858 2.186402 6.936885 3.690937 4.658132 4.703946 5.018224 6.060004 6.140781 0.000000 5.327659 4.606764 5.702146 3.548432 3.942471 3.432968 3.456656 2.180580 6.240009 2.182072 1.093094 7.631112 5.640161 2.704099 6.903696 4.346671 6.176981 6.225067 2.532974 0.000000 3.385467 5.940119 5.455800 7.986916 4.590485 5.767535 5.036168 7.029565 2.165874 6.456214 7.334814 1.104974 5.673545 7.214267 6.245549 4.538649 2.535247 2.535580 7.919153 8.404511 0.000000 2.668257 4.799698 4.823709 8.130780 4.006119 4.915453 4.826025 6.257574 2.176683 6.200925 6.815794 1.103300 4.661869 7.200386 4.986955 4.658130 3.106302 2.534510 7.019679 7.900638 1.791134 0.000000 2.663709 4.736772 3.892854 8.133932 3.970643 4.848177 4.812434 6.196034 2.173084 6.178576 6.773998 1.102956 4.160632 7.193435 4.660793 4.671531 2.528395 3.104672 6.946565 7.858592 1.792078 1.791890 0.000000 3.770630 2.747101 3.099946 9.303428 4.447941 4.013194 5.858577 5.174653 4.880670 6.713222 6.430928 4.625408 2.141944 8.124566 1.104808 6.465188 5.546164 5.576446 5.273798 7.349097 5.674686 4.243244 4.206013 0.000000 4.672236 3.339457 2.657241 9.838494 5.172414 4.573907 6.531383 5.560813 5.770847 7.258805 6.848790 5.562324 2.147321 8.663666 1.099380 7.195022 6.151814 6.651153 5.506652 7.683622 6.566255 5.468151 4.855769 1.798287 0.000000 4.698320 2.549726 3.241838 9.395927 4.894383 3.956370 6.246102 4.727812 6.040791 6.761710 6.119234 6.106603 2.158661 8.200401 1.102256 7.068901 6.576203 6.706489 4.462589 6.856951 7.194077 5.831803 5.683692 1.778634 1.808230 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:12,15,9,11,8,7,14,13,10,6,5,4,3,1,2/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:26OOO1N1C3C3C3C3CC3C3CC3C2CHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1;s7;s8s10;s9;s2s3;s4s10;s13;s7;s9;s9;s8;s11;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8739400 0.3937432 0.2896536 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= 32733 LenC2= 5808 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.22D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.004067712393 -704.906302115196 0.097765597198 -705.152235024514 -0.245932909319 -705.193853825036 -0.041618800521 -705.272268541386 -0.078414716350 -705.276761810689 -0.004493269303 -705.277200425633 -0.000438614944 -705.277405189430 -0.000204763797 -705.277435203341 -0.000030013911 -705.277439204181 -0.000004000840 -705.277533046259 -0.000093842078 -705.277533217675 -0.000000171416 -705.277533229786 -0.000000012110 -705.277533304197 -0.000000074412 -705.277533314769 -0.000000010572 -705.277533315655 -0.000000000886 -705.277533315722 -0.000000000067 -705.277533315721 0.000000000002 -705.277533315736 -0.000000000015 -705.277533316 19 7.018930578539e+02 -3.507013319579e+03 1.169321590139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 4.26D+02 9.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 2.38D+02 3.63D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 1.33D+00 1.56D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 5.93D-04 2.27D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 1.11D-07 5.27D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 1.17D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 3.16D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.648 1.400 136.621 6.576 6.327 79.206 370.532 18.016 249.945 23.432 24.819 147.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.600S 2018-01-12T03:17:32.000+01:00 -18.82316 -18.81267 -18.77694 -14.01980 -10.04687 -9.99364 -9.98903 -9.97349 -9.96279 -9.95270 -9.93830 -9.93446 -9.93382 -9.91873 -9.90571 -1.02623 -0.99006 -0.95458 -0.84206 -0.80699 -0.73528 -0.72197 -0.69684 -0.68548 -0.61525 -0.60432 -0.55999 -0.54326 -0.52062 -0.47232 -0.46114 -0.45250 -0.44614 -0.42829 -0.41943 -0.41631 -0.39805 -0.38192 -0.37286 -0.36846 -0.36525 -0.35578 -0.34793 -0.34666 -0.33770 -0.31799 -0.31087 -0.30247 -0.29810 -0.28986 -0.28194 -0.24769 -0.23976 -0.21507 -0.08769 -0.05774 -0.05424 -0.01828 0.02075 0.02553 0.06162 0.07558 0.07923 0.09229 0.09561 0.10323 0.11326 0.12590 0.13465 0.14230 0.14456 0.15099 0.15918 0.16301 0.16474 0.17251 0.18115 0.19105 0.19784 0.21601 0.22454 0.23426 0.24805 0.24863 0.25989 0.26332 0.26812 0.26892 0.27438 0.28852 0.29316 0.30192 0.30933 0.32285 0.34356 0.34980 0.35550 0.36306 0.37040 0.38282 0.38768 0.39093 0.39770 0.40713 0.41042 0.43753 0.44692 0.45807 0.46361 0.48257 0.49282 0.50918 0.52107 0.55265 0.57638 0.59380 0.61142 0.61723 0.62851 0.64075 0.65606 0.67518 0.70038 0.71440 0.74404 0.80303 0.82333 0.84667 0.85718 0.86910 0.87425 0.89580 0.90744 0.93125 0.94247 0.95394 0.99453 1.01425 1.04280 1.05347 1.06156 1.06456 1.07283 1.07779 1.08866 1.11247 1.14926 1.15801 1.21718 1.26672 1.27649 1.32502 1.34292 1.41970 1.65944 1.73215 1.78511 22.25316 22.35476 22.48522 22.49507 22.55891 22.59693 22.60598 22.61934 22.64115 22.68932 22.75505 31.47929 41.51381 41.52851 41.54942 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 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 -0.263249 -0.290334 -0.198211 -0.020453 0.301517 0.248814 -0.504405 -0.325754 -0.241284 0.435189 -0.383388 -0.685466 0.264153 -0.265360 -0.745933 0.274368 0.222088 0.213691 0.259090 0.261693 0.213711 0.230747 0.240591 0.257662 0.247206 0.253316 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 O O O N C C C C C C C C C C C -0.263249 -0.290334 -0.198211 -0.020453 0.301517 0.248814 -0.230036 -0.066665 0.194494 0.435189 -0.121695 -0.000416 0.264153 -0.265360 0.012252 0.00000 -1.86709307e+00 2.55686412e-01 -7.09526906e-01 2.02647868e+02 1.40036834e+00 1.36621111e+02 6.57643482e+00 6.32658549e+00 7.92056648e+01 -7.8958 0.0001 0.0003 0.0006 1.0013 6.1304 46.1382 58.7959 61.9101 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 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 46.1344 58.7952 61.9087 78.9099 100.3277 101.1525 108.4451 142.8527 174.8658 203.3985 247.9835 274.5778 301.5091 314.2239 332.9633 435.1143 449.3653 474.3471 480.0755 549.1672 560.3024 583.5279 607.0239 636.6607 678.4409 723.6751 757.3390 823.9605 830.6350 845.6947 861.7756 872.9549 954.9206 962.0349 986.5259 1031.8400 1039.6941 1104.5248 1117.0948 1134.9533 1144.8557 1162.2734 1196.8738 1260.7023 1264.5747 1274.0711 1362.6045 1383.4317 1384.1996 1401.7852 1406.2417 1452.6913 1453.3022 1462.1756 1474.5286 1485.6736 1495.6423 1580.5967 1603.4213 1695.6882 2177.9907 2966.0951 2999.4565 3009.0908 3028.4418 3097.0416 3099.7683 3109.6245 3144.7500 3162.6202 3175.0755 3182.8530 5.0677 5.5717 3.1151 3.1678 1.2698 3.4126 2.3282 5.8503 5.4523 4.9050 1.2346 4.3024 5.2667 6.6836 3.6311 4.6664 5.7286 4.8656 5.3254 3.4657 5.6920 6.1165 5.9871 4.8686 4.7947 4.5654 3.9204 1.1467 1.8721 2.7106 4.3108 1.5776 1.3739 3.7138 2.1184 2.6345 1.6495 3.0893 2.1971 1.4366 1.8125 2.7848 2.0664 3.1477 1.1722 1.5987 1.6370 1.2883 2.8803 1.3118 4.2069 1.0481 1.0551 1.0395 1.1528 1.1626 2.1851 7.7500 6.6813 10.5401 12.6311 1.0557 1.0363 1.0373 1.1078 1.0989 1.0960 1.1018 1.1018 1.0888 1.0920 1.0979 0.0064 0.0113 0.0070 0.0116 0.0075 0.0206 0.0161 0.0703 0.0982 0.1196 0.0447 0.1911 0.2821 0.3888 0.2372 0.5205 0.6816 0.6450 0.7231 0.6158 1.0528 1.2271 1.2998 1.1627 1.3003 1.4087 1.3248 0.4587 0.7610 1.1422 1.8862 0.7083 0.7381 2.0251 1.2147 1.6526 1.0505 2.2206 1.6154 1.0903 1.3997 2.2164 1.7441 2.9476 1.1045 1.5290 1.7907 1.4527 3.2516 1.5187 4.9016 1.3032 1.3130 1.3094 1.4768 1.5119 2.8799 11.4076 10.1205 17.8560 35.3023 5.4721 5.4929 5.5336 5.9862 6.2100 6.2049 6.2771 6.4199 6.4164 6.4862 6.5534 1.3103 1.6593 3.0198 0.6171 1.5006 2.4093 5.9689 3.1805 3.2852 0.1677 0.8253 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