Gaussian 09 GINC-KIMIK2026 CBGUSER 000035515 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17622.inp" -scrdir="/scratch/" chk=000035515.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 12 13 13 14 10 11 6 10 16 6 11 17 10 11 20 7 15 8 9 12 18 13 19 14 21 14 22 23 1.2314 1.2315 1.4524 1.3855 1.0158 1.4524 1.3856 1.016 1.3983 1.3984 1.0163 1.5102 1.0974 1.3958 1.3958 1.3949 1.0866 1.395 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 6 6 11 10 10 11 3 3 3 4 4 7 6 6 8 7 7 12 7 7 13 1 1 3 2 2 4 8 8 14 9 9 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 16 16 11 17 17 11 20 20 4 7 15 7 15 15 8 9 9 12 18 18 13 19 19 3 5 5 4 5 5 14 21 21 14 22 22 13 23 23 121.6472 119.0617 118.0631 121.6582 119.1683 117.7838 126.8247 116.3622 116.3541 112.4061 111.6024 106.2329 111.6692 105.1375 109.4024 120.0612 120.0709 119.8679 120.0732 121.4366 118.4839 120.0622 120.6707 119.267 122.8568 122.5861 114.5234 122.8593 122.5888 114.5182 119.992 120.0203 119.9873 119.994 120.0106 119.9954 120.0106 119.9997 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 16 16 16 6 6 16 16 11 11 11 17 17 17 6 6 17 17 11 11 20 20 10 10 20 20 3 3 4 4 15 15 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 21 21 9 9 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 15 4 7 15 1 5 1 5 3 7 15 3 7 15 2 5 2 5 1 3 1 3 2 4 2 4 8 9 8 9 8 9 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 31.3053 157.6635 -83.1654 -161.6026 -35.2445 83.9266 169.0888 -12.973 1.8728 179.811 -31.2541 -157.5763 83.8822 162.5022 36.1801 -82.3615 -169.1859 12.8778 -2.7596 179.3041 169.2989 -8.6455 -2.5962 179.4594 -169.2496 8.6929 2.6461 -179.4114 -89.9791 90.0041 36.7813 -143.2355 152.7482 -27.2686 179.9951 0.9266 0.0119 -179.0566 -179.9917 -0.1074 -0.0085 179.8758 -0.0097 -179.7897 179.086 -0.694 0.003 179.956 -179.883 0.0701 0.0042 -179.9272 179.7843 -0.1471 -0.0008 179.9306 -179.9539 -0.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4869 LenP2D= 16973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.34D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00394 0.01288 0.01542 0.01561 0.01632 0.01765 0.01849 0.02083 0.02121 0.02153 0.02154 0.02156 0.02162 0.02176 0.02195 0.02233 0.04547 0.05743 0.06079 0.07328 0.14448 0.15386 0.15567 0.15695 0.15987 0.16000 0.16004 0.16063 0.16082 0.19743 0.22001 0.22036 0.22271 0.23409 0.23478 0.24934 0.25104 0.26753 0.31785 0.34202 0.35206 0.35237 0.35268 0.35273 0.35400 0.36071 0.36611 0.42217 0.42465 0.43437 0.43689 0.44841 0.44939 0.45234 0.45278 0.46313 0.46375 0.46804 0.47268 0.49698 0.85639 0.90494 RFO step: Lambda=-3.06694333D-07. 1 2 0.00096790 0.00000098 0.00000131 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.38185 2.38179 2.79281 2.62709 1.92741 2.79438 2.62729 1.92736 2.67871 2.67867 1.93103 2.88107 2.10650 2.67996 2.67221 2.66621 2.07065 2.67221 2.07343 2.67618 2.06994 2.67071 2.06960 2.07021 2.14512 2.07320 2.03574 2.14493 2.07315 2.03653 2.19941 2.02769 2.02813 1.87336 1.93917 1.90851 1.93789 1.90763 1.89695 2.09545 2.09793 2.08981 2.09491 2.08387 2.10440 2.09834 2.09022 2.09463 2.17053 2.13536 1.97707 2.17076 2.13542 1.97675 2.09674 2.09283 2.09361 2.09359 2.09341 2.09618 2.09298 2.09505 2.09516 0.68338 2.80515 -1.38417 -2.72400 -0.60224 1.49164 2.89311 -0.27086 0.01201 3.13122 -0.68381 -2.80637 1.38431 2.72097 0.59841 -1.49410 -2.89412 0.27151 -0.01058 -3.12813 2.86902 -0.25070 -0.00992 -3.12964 -2.86787 0.25024 0.01101 3.12912 -1.02616 2.11773 1.05743 -2.08186 -3.12690 0.01700 -3.13971 0.00169 -0.00040 3.14099 3.13899 -0.00240 -0.00031 3.14148 0.00066 -3.14104 -3.14074 0.00075 0.00076 -3.14120 -3.14102 0.00020 -0.00020 3.14141 3.14149 -0.00008 -0.00051 3.14106 3.14145 -0.00016 0.00016 0.00018 0.00017 -0.00005 0.00001 -0.00010 -0.00011 0.00002 -0.00004 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 0.00018 0.00004 0.00008 -0.00006 -0.00024 0.00003 0.00004 0.00020 0.00000 0.00004 -0.00011 -0.00005 0.00010 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00001 -0.00022 0.00003 -0.00021 0.00013 0.00015 0.00009 -0.00020 0.00012 0.00002 -0.00028 -0.00010 0.00010 0.00000 0.00015 0.00014 -0.00007 -0.00001 0.00008 -0.00006 -0.00025 0.00031 -0.00005 -0.00010 0.00015 -0.00002 0.00001 0.00001 0.00006 -0.00011 0.00004 0.00003 -0.00007 0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00005 0.00002 0.00121 0.00097 0.00114 -0.00056 -0.00080 -0.00063 -0.00080 -0.00127 0.00090 0.00043 -0.00023 0.00007 -0.00020 -0.00195 -0.00164 -0.00191 -0.00086 -0.00056 0.00083 0.00113 -0.00013 0.00033 0.00014 0.00060 0.00089 0.00060 0.00063 0.00034 0.00169 0.00090 0.00127 0.00048 0.00154 0.00076 -0.00074 -0.00078 0.00004 0.00001 0.00075 0.00116 -0.00004 0.00037 -0.00008 -0.00008 -0.00004 -0.00004 0.00007 -0.00006 -0.00035 -0.00047 0.00011 0.00003 0.00011 0.00003 -0.00010 -0.00002 0.00003 0.00011 0.00008 0.00011 0.00036 -0.00001 -0.00002 -0.00025 -0.00018 -0.00001 -0.00016 0.00002 -0.00002 -0.00017 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00010 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 -0.00001 -0.00032 -0.00005 -0.00002 0.00016 0.00029 -0.00004 -0.00017 0.00013 -0.00012 0.00006 -0.00022 -0.00025 0.00034 0.00002 0.00005 0.00016 -0.00020 0.00005 -0.00003 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00008 0.00003 0.00002 -0.00011 -0.00005 0.00021 -0.00005 0.00008 -0.00004 0.00003 0.00005 -0.00008 0.00005 0.00000 -0.00005 0.00094 0.00126 0.00102 -0.00080 -0.00048 -0.00072 -0.00008 -0.00156 0.00163 0.00015 0.00122 0.00125 0.00096 -0.00064 -0.00060 -0.00089 0.00017 -0.00235 0.00203 -0.00048 -0.00112 0.00032 -0.00035 0.00109 -0.00083 0.00163 -0.00157 0.00089 -0.00160 -0.00136 -0.00146 -0.00121 -0.00119 -0.00094 0.00020 0.00039 -0.00004 0.00015 -0.00003 -0.00014 0.00022 0.00010 -0.00010 -0.00005 -0.00029 -0.00024 -0.00025 -0.00013 -0.00013 -0.00001 0.00007 0.00029 0.00001 0.00023 0.00011 -0.00011 -0.00002 -0.00024 0.00023 0.00026 0.00054 0.00003 0.00006 -0.00030 -0.00042 0.00002 -0.00012 0.00022 -0.00002 -0.00013 -0.00012 -0.00002 0.00009 -0.00004 0.00001 -0.00010 -0.00001 -0.00008 0.00000 0.00002 0.00000 0.00000 -0.00054 -0.00001 -0.00023 0.00028 0.00045 0.00005 -0.00038 0.00025 -0.00010 -0.00022 -0.00032 -0.00015 0.00034 0.00017 0.00019 0.00009 -0.00022 0.00012 -0.00009 -0.00026 0.00035 -0.00010 -0.00010 0.00020 -0.00010 0.00004 0.00002 -0.00004 -0.00015 0.00024 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00009 -0.00005 -0.00004 0.00215 0.00223 0.00216 -0.00136 -0.00129 -0.00136 -0.00088 -0.00283 0.00253 0.00058 0.00099 0.00133 0.00077 -0.00258 -0.00224 -0.00280 -0.00069 -0.00291 0.00286 0.00064 -0.00126 0.00065 -0.00021 0.00169 0.00006 0.00223 -0.00094 0.00123 0.00009 -0.00045 -0.00018 -0.00073 0.00036 -0.00018 -0.00054 -0.00039 0.00000 0.00015 0.00072 0.00101 0.00018 0.00047 -0.00018 -0.00012 -0.00033 -0.00028 -0.00019 -0.00019 -0.00048 -0.00048 0.00018 0.00031 0.00012 0.00026 0.00001 -0.00013 0.00001 -0.00013 2.38208 2.38205 2.79335 2.62712 1.92746 2.79408 2.62687 1.92738 2.67859 2.67889 1.93101 2.88093 2.10638 2.67994 2.67230 2.66618 2.07065 2.67210 2.07342 2.67610 2.06994 2.67072 2.06960 2.07021 2.14458 2.07318 2.03552 2.14521 2.07360 2.03658 2.19904 2.02795 2.02803 1.87313 1.93885 1.90836 1.93823 1.90781 1.89713 2.09554 2.09771 2.08993 2.09483 2.08361 2.10475 2.09825 2.09011 2.09483 2.17043 2.13539 1.97709 2.17072 2.13527 1.97699 2.09673 2.09285 2.09361 2.09357 2.09347 2.09615 2.09306 2.09500 2.09512 0.68554 2.80737 -1.38201 -2.72536 -0.60352 1.49028 2.89223 -0.27369 0.01454 3.13180 -0.68282 -2.80504 1.38508 2.71839 0.59617 -1.49690 -2.89481 0.26860 -0.00772 -3.12749 2.86776 -0.25005 -0.01013 -3.12795 -2.86781 0.25247 0.01007 3.13035 -1.02607 2.11728 1.05725 -2.08259 -3.12654 0.01681 -3.14025 0.00130 -0.00040 3.14115 3.13972 -0.00139 -0.00012 -3.14123 0.00048 -3.14116 -3.14107 0.00048 0.00058 -3.14139 -3.14150 -0.00028 -0.00002 -3.14146 -3.14157 0.00018 -0.00050 3.14093 3.14146 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000037 0.003512 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 12 13 13 14 10 11 6 10 16 6 11 17 10 11 20 7 15 8 9 12 18 13 19 14 21 14 22 23 1.2604 1.2604 1.4779 1.3902 1.0199 1.4787 1.3903 1.0199 1.4175 1.4175 1.0219 1.5246 1.1147 1.4182 1.4141 1.4109 1.0957 1.4141 1.0972 1.4162 1.0954 1.4133 1.0952 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 6 6 11 10 10 11 3 3 3 4 4 7 6 6 8 7 7 12 7 7 13 1 1 3 2 2 4 8 8 14 9 9 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 16 16 11 17 17 11 20 20 4 7 15 7 15 15 8 9 9 12 18 18 13 19 19 3 5 5 4 5 5 14 21 21 14 22 22 13 23 23 122.9064 118.7856 116.6394 122.8956 118.7829 116.6846 126.0172 116.1783 116.2036 107.3354 111.1063 109.3497 111.0332 109.2994 108.687 120.0602 120.2026 119.7371 120.0298 119.397 120.5732 120.2261 119.7605 120.0134 124.3624 122.347 113.2777 124.3752 122.3506 113.2593 120.1345 119.9105 119.955 119.9539 119.9435 120.1025 119.9187 120.0376 120.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 16 16 16 6 6 16 16 11 11 11 17 17 17 6 6 17 17 11 11 20 20 10 10 20 20 3 3 4 4 15 15 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 21 21 9 9 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 15 4 7 15 1 5 1 5 3 7 15 3 7 15 2 5 2 5 1 3 1 3 2 4 2 4 8 9 8 9 8 9 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 39.1551 160.723 -79.3068 -156.0735 -34.5055 85.4646 165.7632 -15.5194 0.6881 179.4055 -39.1794 -160.7931 79.3151 155.9001 34.2863 -85.6054 -165.8208 15.5564 -0.606 -179.2288 164.3825 -14.3643 -0.5684 -179.3151 -164.3169 14.3376 0.6307 179.2851 -58.7948 121.337 60.5863 -119.2819 -179.1579 0.9739 -179.892 0.0969 -0.0231 179.9657 179.8511 -0.1377 -0.0175 -180.0064 0.0376 -179.9681 -179.9511 0.0432 0.0437 -179.9773 -179.9675 0.0115 -0.0114 -180.0104 -180.0057 -0.0047 -0.0292 179.9698 179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599777 0.000000 2.299399 4.048621 0.000000 4.048613 2.299605 2.413941 0.000000 2.307885 2.308130 2.341610 2.341706 0.000000 3.610899 3.611237 1.452443 1.452371 2.742878 0.000000 4.739176 4.740077 2.450593 2.451504 4.138181 1.510199 0.000000 5.398623 4.916889 3.288178 2.864964 4.669172 2.518101 1.395810 0.000000 5.523210 5.958203 3.288491 3.665068 5.229457 2.518187 1.395766 2.415965 0.000000 1.231406 3.608428 1.385498 2.820825 1.398310 2.478086 3.729452 4.407376 4.646902 0.000000 3.608358 1.231533 2.820787 1.385575 1.398429 2.478223 3.730055 4.089513 4.930345 2.500987 0.000000 6.621906 6.235832 4.518146 4.220625 6.055728 3.801429 2.417694 1.394873 2.789885 5.709865 5.468552 0.000000 6.723870 7.085968 4.518358 4.799867 6.497569 3.801480 2.417602 2.789678 1.394966 5.896731 6.122898 2.416045 0.000000 7.202777 7.204231 5.021327 5.022691 6.846767 4.301708 2.791509 2.415753 2.416064 6.346158 6.347117 1.394710 1.394949 0.000000 3.951098 3.938033 2.050616 2.036199 3.101437 1.097407 2.141521 3.373328 2.633237 2.895959 2.885969 4.528469 4.007689 4.779837 0.000000 2.535436 5.061249 1.015838 3.331881 3.267230 2.138905 2.642528 3.512583 3.140858 2.067796 3.835143 4.534948 4.253480 4.841609 2.602907 0.000000 5.062315 2.531445 3.334435 1.016023 3.265764 2.140110 2.650049 2.810946 3.796784 3.835940 2.065079 4.020027 4.761847 4.852429 2.578907 4.174866 0.000000 5.222208 4.299594 3.378353 2.609354 4.275075 2.745519 2.170529 1.086639 3.410534 4.222845 3.613524 2.138267 3.875969 3.390004 3.737638 3.795578 2.553173 0.000000 5.444443 6.209654 3.371326 4.005055 5.298169 2.732313 2.162570 3.405721 1.086756 4.651084 5.145826 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0.00267 -0.10395 0.01032 0.24916 -0.01196 0.21509 -0.17554 0.14322 -0.14227 0.17256 0.08536 0.02073 -0.81284 0.17625 0.32238 -0.16944 0.59866 -0.47729 -0.91565 0.27955 -1.81988 -1.60219 -1.01045 0.01272 3.33125 0.02437 -0.14627 -0.45080 -0.91399 -1.87569 -1.34890 -0.06620 0.11126 -0.08729 0.03977 -0.00668 -0.11471 -0.02016 -0.08401 0.05949 0.02071 -0.02892 0.00813 0.01643 0.00136 0.00079 0.00176 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13246 0.85925 0.97153 0.83406 1.23210 1.11226 1.06161 0.38611 0.28504 0.36642 1.13246 0.85926 0.97142 0.83356 1.22887 1.10241 1.07510 0.38204 0.26945 0.38680 1.15909 0.83124 0.82301 0.68242 0.96615 0.99670 1.17984 0.13475 0.20752 0.40181 1.15907 0.83124 0.81949 0.70153 0.96891 0.96468 1.21295 0.13389 0.14601 0.46784 1.15910 0.83118 0.83054 0.68793 1.00369 0.96952 1.18158 0.22414 0.04803 0.46680 1.17428 0.81405 0.73537 0.62450 0.89147 0.77375 0.94453 0.05355 0.01535 0.17610 1.17432 0.81392 0.75352 0.37534 0.89513 0.84435 0.88400 -0.17708 0.10803 -0.12163 1.17434 0.81399 0.75225 0.54195 0.94192 0.82358 0.87136 0.11854 0.21740 0.15274 1.17434 0.81403 0.75189 0.54577 0.92947 0.82621 0.88261 0.05297 0.23649 0.21499 1.17441 0.81445 0.79306 0.10211 0.86542 0.86633 0.79863 0.15356 0.10315 0.13919 1.17441 0.81442 0.79222 0.10542 0.86674 0.87203 0.79197 0.15732 0.09421 0.14797 1.17438 0.81410 0.75698 0.51143 0.92370 0.81891 0.88221 -0.02060 0.19388 0.17133 1.17438 0.81411 0.75655 0.50920 0.93259 0.81941 0.87380 0.06227 0.17798 0.10701 1.17439 0.81412 0.75782 0.51991 0.94851 0.80978 0.86382 0.13990 0.14354 0.06287 0.52379 0.21620 0.48735 0.15670 0.48809 0.16368 0.51704 0.20700 0.51957 0.23233 0.48494 0.14721 0.51944 0.24005 0.51954 0.24122 0.51940 0.23858 5.6906 0.2172 1.4014 5.8646 -83.6059 -92.8515 -78.1460 0.2431 -2.8013 6.4753 1.2619 -7.9837 6.7218 0.2431 -2.8013 6.4753 58.4234 2.3055 -0.6509 55.4370 5.3499 -0.0968 5.3347 -3.5238 6.3319 1.2764 -2729.7989 -821.9171 -284.3090 8.5155 -24.8031 -6.2663 5.9782 -3.3124 5.8417 -817.7434 -537.4015 -165.5720 67.3822 -15.2204 3.1307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658791 0.000000 2.345062 4.074002 0.000000 4.073697 2.345265 2.381833 0.000000 2.347316 2.347308 2.345105 2.344927 0.000000 3.682508 3.683422 1.477891 1.478723 2.775263 0.000000 4.816451 4.816242 2.476145 2.475743 4.189977 1.524596 0.000000 5.186372 5.202618 3.051411 3.065395 4.704507 2.549841 1.418174 0.000000 5.887243 5.869686 3.579072 3.564138 5.322902 2.548151 1.414073 2.449543 0.000000 1.260421 3.654760 1.390196 2.819325 1.417512 2.519754 3.776181 4.252694 4.897241 0.000000 3.654863 1.260387 2.819744 1.390302 1.417491 2.520454 3.776135 4.263747 4.885770 2.526198 0.000000 6.478768 6.489494 4.372043 4.380086 6.115352 3.846702 2.450419 1.410899 2.825674 5.617630 5.624644 0.000000 7.055740 7.038413 4.758967 4.745712 6.606268 3.849374 2.452029 2.829394 1.414070 6.123551 6.112771 2.449373 0.000000 7.311115 7.306422 5.080129 5.076586 6.941752 4.356183 2.831589 2.449976 2.447986 6.426194 6.423484 1.416175 1.413277 0.000000 4.044781 4.045145 2.125662 2.125743 3.139420 1.114713 2.157778 3.454367 2.598501 2.964083 2.964084 4.608078 4.010707 4.830522 0.000000 2.562190 5.085359 1.019939 3.302213 3.270742 2.162434 2.658393 3.108838 3.589132 2.060202 3.835126 4.246452 4.613245 4.884969 2.687844 0.000000 5.084761 2.563218 3.301593 1.019913 3.270861 2.163143 2.656557 3.130539 3.562635 3.834466 2.060761 4.258723 4.588492 4.876948 2.688693 4.140642 0.000000 4.718242 4.752187 2.897356 2.925478 4.245033 2.744081 2.176557 1.095739 3.438793 3.846840 3.869872 2.182652 3.925099 3.446613 3.815224 3.069853 3.113463 0.000000 6.008353 5.980192 3.827724 3.804939 5.394112 2.750014 2.178019 3.443326 1.097211 5.032501 5.014106 3.922884 2.180741 3.442382 2.328863 3.895286 3.856460 4.343117 0.000000 2.547014 2.547456 3.264831 3.264889 1.021857 3.792617 5.210499 5.673545 6.338340 2.081246 2.081502 7.081608 7.627901 7.949065 4.077296 4.109116 4.109689 5.130971 6.370255 0.000000 7.007524 7.027201 5.084711 5.098520 6.723702 4.723564 3.442742 2.175254 3.921039 6.228160 6.240560 1.095366 3.441581 2.180481 5.580695 4.931892 4.954252 2.514442 5.018249 7.636301 0.000000 7.932711 7.907061 5.665666 5.647192 7.500223 4.725053 3.443141 3.924580 2.178315 7.021304 7.005577 3.442876 1.095187 2.179308 4.688290 5.483635 5.449765 5.020279 2.509557 8.516422 4.347771 0.000000 8.334073 8.328495 6.141755 6.137812 8.021194 5.451692 3.927098 3.441950 3.441123 7.487071 7.483905 2.181488 2.178943 1.095509 5.904560 5.887423 5.878620 4.352174 4.347923 9.023881 2.511491 2.511045 0.000000 1.3958714 0.3918681 0.3489836 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4856 LenP2D= 16874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.952177417796 -661.718704599271 0.233472818524 -662.171732355059 -0.453027755788 -662.259695210362 -0.087962855303 -662.268157696111 -0.008462485749 -662.270901360785 -0.002743664674 -662.271132262230 -0.000230901445 -662.271145522065 -0.000013259836 -662.271148564705 -0.000003042639 -662.271116046122 0.000032518582 -662.271115342208 0.000000703915 -662.271116346000 -0.000001003792 -662.271116354717 -0.000000008717 -662.271116382891 -0.000000028174 -662.271116384666 -0.000000001774 -662.271116384728 -0.000000000063 -662.271116384747 -0.000000000019 -662.271116384744 0.000000000003 -662.271116385 18 6.599975449391e+02 -3.247140308071e+03 1.074222983711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23883842e+00 8.54714801e-02 5.51363349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.024587045 0.034597279 -0.012280008 -0.025113170 -0.036059463 0.000326612 -0.007955105 -0.007181956 -0.010526031 -0.007873277 0.004522412 -0.013604738 -0.003970473 0.000452179 0.004072588 0.011279825 0.000372645 0.021797539 -0.011293463 -0.001660080 0.002324706 -0.001818822 -0.006200820 -0.011182406 -0.000548351 0.005874838 0.007875931 0.021408588 -0.010671006 0.003563724 0.022108863 0.011360626 -0.000405764 0.002762610 -0.005252070 -0.007949594 0.007401522 0.006447867 0.005886564 0.013112756 -0.000424257 -0.002662098 0.006909911 0.004362865 0.013896869 0.000345128 0.001948006 -0.002151637 -0.000084942 -0.002225635 0.000069042 -0.006685258 -0.001843405 -0.001098440 -0.003534963 0.002612788 0.005995219 -0.004157719 -0.000184142 -0.001280631 0.001730008 -0.003439243 -0.004975062 0.004163353 0.003024605 0.003617418 0.006400026 -0.000434031 -0.001309804 0.036059463 0.010454499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.281966754357 -662.282045331628 -0.000078577271 -662.282044983954 0.000000347674 -662.282045741899 -0.000000757945 -662.282045835224 -0.000000093324 -662.282045866045 -0.000000030822 -662.282045866224 -0.000000000179 -662.282045866245 -0.000000000020 -662.282045866255 -0.000000000010 -662.282045866 9 6.592125465031e+02 -3.225653733892e+03 1.063986402553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -18.747008 -18.746990 -14.047271 -14.042870 -14.042797 -10.045710 -10.045682 -10.015109 -9.944117 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.06929 0.24137 0.21207 1.17448 0.81445 0.79361 0.12525 0.85745 0.84074 0.80026 0.14722 0.11113 0.13331 1.17448 0.81445 0.79363 0.12513 0.85689 0.85533 0.78616 0.14894 0.08867 0.15385 1.17442 0.81414 0.75652 0.52558 0.91412 0.77298 0.91614 -0.02852 0.22632 0.14830 1.17442 0.81415 0.75616 0.52493 0.92550 0.77359 0.90521 0.06774 0.21439 0.06275 1.17444 0.81416 0.75776 0.53703 0.94241 0.76522 0.88952 0.12985 0.20425 0.01513 0.51539 0.22816 0.48708 0.16634 0.48704 0.16600 0.51227 0.21917 0.51466 0.24592 0.48319 0.15209 0.51482 0.24939 0.51505 0.24981 0.51485 0.24766 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 O O N N N C C C C C C C C C H H H H H H H H H -0.256626 -0.256545 -0.399613 -0.398898 -0.409177 -0.180874 0.427347 -0.349659 -0.443037 0.202099 0.202475 -0.219999 -0.218822 -0.229763 0.256454 0.346577 0.346955 0.268560 0.239413 0.364712 0.235790 0.235143 0.237490 0.00000 2.40005071e+00 2.34105506e-01 5.10458862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1003 0.5950 1.2975 6.2651 -84.1248 -94.2311 -77.8537 -1.0664 -2.5282 7.7989 1.2784 -8.8279 7.5495 -1.0664 -2.5282 7.7989 68.2288 12.1214 0.2184 44.6752 2.4738 4.1544 19.3072 -2.7337 2.1843 -13.0426 -2802.1919 -706.4826 -393.7574 -15.1232 -29.0918 -39.7143 77.4220 -16.3672 79.7308 -820.4429 -579.5017 -183.6458 117.7773 -10.2678 5.5441 0 -662.2820459 6.928E-9 8.426E-5 0.9504568,-6.5633379,5.6128811,-0.7928592,-1.8796839,5.7982622 C01 [X(C9H9N3O2)] 2.4000507 0.2341055 0.5104589 @ -0.000073637 0.000097498 -0.000110417 -0.000087241 -0.000148604 0.000080161 -0.000103911 0.000074462 -0.000206208 -0.000073788 0.000122137 0.000058374 -0.000093511 0.000085365 0.000036914 0.000114554 -0.000227764 0.000180997 -0.000041479 0.000010670 -0.000023506 0.000040189 -0.000021272 -0.000042387 0.000051531 0.000030498 0.000021179 0.000135632 -0.000146408 0.000207252 0.000259490 0.000162198 -0.000179435 -0.000004809 0.000015024 0.000021377 -0.000038757 0.000008470 -0.000008085 -0.000038008 -0.000017257 0.000000711 -0.000007278 0.000012132 -0.000039155 -0.000000065 0.000008759 0.000001530 -0.000018203 -0.000030089 0.000004010 -0.000024178 0.000007008 0.000022027 -0.000011725 -0.000015634 -0.000007750 0.000010811 -0.000025087 -0.000006830 0.000002991 -0.000009603 0.000008187 0.000005390 0.000000667 -0.000013713 -0.000004000 0.000006829 -0.000005236 182.11519999999996 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000035515 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5861.inp" -scrdir="/scratch/" chk=000035515-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 000035515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000269 0.000086 0.058256 0.020413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.123984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.1727755587 158 372 158 50 50 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 23 23 23 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658790 0.000000 2.345062 4.074002 0.000000 4.073697 2.345264 2.381833 0.000000 2.347315 2.347308 2.345104 2.344927 0.000000 3.682507 3.683422 1.477890 1.478724 2.775263 0.000000 4.816451 4.816241 2.476145 2.475743 4.189977 1.524596 0.000000 5.186372 5.202617 3.051411 3.065395 4.704507 2.549840 1.418173 0.000000 5.887243 5.869686 3.579072 3.564138 5.322903 2.548152 1.414074 2.449543 0.000000 1.260421 3.654759 1.390196 2.819325 1.417511 2.519754 3.776180 4.252694 4.897241 0.000000 3.654863 1.260386 2.819744 1.390302 1.417491 2.520455 3.776135 4.263748 4.885771 2.526198 0.000000 6.478768 6.489494 4.372043 4.380086 6.115352 3.846702 2.450419 1.410899 2.825674 5.617630 5.624644 0.000000 7.055739 7.038412 4.758966 4.745712 6.606268 3.849373 2.452029 2.829394 1.414070 6.123549 6.112771 2.449372 0.000000 7.311114 7.306421 5.080129 5.076586 6.941753 4.356183 2.831589 2.449976 2.447986 6.426193 6.423484 1.416174 1.413277 0.000000 4.044781 4.045144 2.125662 2.125743 3.139420 1.114713 2.157778 3.454367 2.598501 2.964082 2.964085 4.608077 4.010707 4.830522 0.000000 2.562189 5.085358 1.019939 3.302213 3.270741 2.162434 2.658393 3.108838 3.589133 2.060201 3.835126 4.246452 4.613245 4.884969 2.687844 0.000000 5.084760 2.563217 3.301593 1.019912 3.270861 2.163143 2.656557 3.130539 3.562636 3.834466 2.060761 4.258723 4.588492 4.876948 2.688693 4.140641 0.000000 4.718243 4.752187 2.897357 2.925479 4.245034 2.744081 2.176557 1.095740 3.438794 3.846840 3.869873 2.182652 3.925099 3.446613 3.815225 3.069853 3.113463 0.000000 6.008353 5.980192 3.827724 3.804939 5.394113 2.750014 2.178019 3.443326 1.097211 5.032501 5.014107 3.922884 2.180740 3.442382 2.328864 3.895287 3.856461 4.343118 0.000000 2.547013 2.547456 3.264830 3.264889 1.021857 3.792616 5.210499 5.673544 6.338340 2.081246 2.081502 7.081608 7.627901 7.949065 4.077296 4.109116 4.109688 5.130971 6.370255 0.000000 7.007524 7.027200 5.084711 5.098520 6.723702 4.723564 3.442743 2.175254 3.921040 6.228160 6.240560 1.095366 3.441581 2.180481 5.580696 4.931893 4.954252 2.514442 5.018250 7.636301 0.000000 7.932712 7.907061 5.665666 5.647192 7.500224 4.725053 3.443141 3.924581 2.178315 7.021304 7.005578 3.442876 1.095188 2.179309 4.688290 5.483636 5.449766 5.020279 2.509557 8.516422 4.347772 0.000000 8.334073 8.328494 6.141755 6.137812 8.021195 5.451692 3.927099 3.441951 3.441124 7.487071 7.483906 2.181488 2.178944 1.095510 5.904561 5.887424 5.878621 4.352174 4.347924 9.023881 2.511491 2.511045 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,13,8,9,7,6,10,11,3,4,5,1,2/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:23O1O1NNNCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s6;s7;s7;s1s3s5;s2s4s5;s8;s9;s12s13;s6;s3;s4;s8;s9;s5;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3958716 0.3918682 0.3489837 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= 5253 NPrTT= 27349 LenC2= 4856 LenP2D= 16874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.967796499783 -661.638557766348 0.329238733435 -662.086696747414 -0.448138981065 -662.275190921914 -0.188494174500 -662.280024305495 -0.004833383582 -662.281699767501 -0.001675462005 -662.281939336462 -0.000239568961 -662.281998973600 -0.000059637137 -662.282004063566 -0.000005089966 -662.282058424929 -0.000054361363 -662.282057661937 0.000000762992 -662.282058890338 -0.000001228401 -662.282058956461 -0.000000066123 -662.282058975730 -0.000000019269 -662.282058979115 -0.000000003386 -662.282058979209 -0.000000000094 -662.282058979252 -0.000000000043 -662.282058979251 0.000000000001 -662.282058979 18 6.592124307498e+02 -3.225653511229e+03 1.063986245941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 2.82D+02 6.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 8.17D+01 2.38D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 4.34D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 4.92D-04 4.02D-03. 59 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 8.51D-08 4.12D-05. 9 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 7.72D-12 3.65D-07. 3 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 2.16D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.324 0.202 95.297 -3.903 -0.643 97.072 285.890 0.595 181.135 -11.976 -1.783 193.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.500S Fri May 5 14:00:03 2017 -18.74701 -18.74699 -14.04726 -14.04288 -14.04279 -10.04571 -10.04567 -10.01511 -9.94413 -9.93491 -9.93213 -9.93181 -9.93153 -9.93103 -0.99038 -0.96498 -0.90462 -0.84910 -0.83546 -0.80209 -0.72260 -0.70095 -0.65371 -0.61496 -0.58046 -0.57286 -0.55905 -0.52843 -0.49493 -0.47683 -0.45557 -0.45005 -0.43425 -0.41994 -0.41095 -0.39842 -0.38809 -0.37421 -0.36770 -0.36268 -0.34881 -0.33221 -0.32605 -0.25690 -0.25416 -0.24900 -0.24011 -0.23909 -0.23213 -0.21739 -0.07207 -0.06453 -0.04070 0.01243 0.04268 0.06140 0.07446 0.07708 0.08503 0.09157 0.10861 0.11189 0.11881 0.12501 0.13117 0.13923 0.14419 0.16835 0.17786 0.19309 0.21381 0.21451 0.23043 0.24651 0.25798 0.26053 0.26841 0.27141 0.28799 0.29840 0.31238 0.31418 0.32017 0.32383 0.32771 0.34609 0.35027 0.35290 0.35608 0.37487 0.38216 0.38336 0.39663 0.40548 0.43667 0.44027 0.46238 0.47674 0.47817 0.48038 0.50976 0.52302 0.57711 0.57872 0.58446 0.58659 0.60436 0.60623 0.63037 0.64659 0.68308 0.68895 0.69924 0.74234 0.77378 0.77681 0.78901 0.80047 0.81891 0.84166 0.85432 0.87657 0.87700 0.88525 0.88609 0.90036 0.93050 0.96681 0.99826 1.02251 1.04619 1.08805 1.12921 1.14753 1.14900 1.21760 1.25985 1.29707 1.34496 1.34741 1.44678 1.52555 1.62218 1.64770 22.28002 22.35410 22.38476 22.50217 22.52882 22.59053 22.62874 22.65894 22.75180 31.42446 31.45318 31.45699 41.52918 41.53499 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 O O N N N C C C C C C C C C H H H H H H H H H -0.256662 -0.256555 -0.399707 -0.399067 -0.409142 -0.180533 0.427166 -0.349707 -0.443012 0.202134 0.202508 -0.219932 -0.218857 -0.229758 0.256398 0.346589 0.346982 0.268588 0.239428 0.364690 0.235784 0.235163 0.237501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C C C C C C -0.256662 -0.256555 -0.053118 -0.052085 -0.044452 0.075865 0.427166 -0.081119 -0.203584 0.202134 0.202508 0.015853 0.016306 0.007744 0.00000 2.40593711e+00 3.09475411e-03 -5.36098984e-01 1.67324075e+02 2.02236874e-01 9.52966311e+01 -3.90310237e+00 -6.43398726e-01 9.70723464e+01 -10.3255 -0.0013 -0.0007 -0.0005 5.7410 11.9313 36.5915 66.3885 78.1337 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 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