Gaussian 09 GINC-KIMIK2065 CBGUSER 000084514 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.56819999999988 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13113.inp" -scrdir="/scratch/" chk=000084514.chk nprocshared=4 mem=3GB #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 000084514 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 13 7 9 8 10 9 10 10 13 9 13 11 16 17 12 18 19 14 20 15 21 22 23 24 25 1.7083 1.4206 1.3709 1.4204 1.3754 1.3448 1.3428 1.3428 1.3428 1.3448 1.3428 1.4926 1.0973 1.0972 1.4926 1.0973 1.0972 1.3376 1.0869 1.3375 1.087 1.0845 1.0843 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 9 2 2 2 11 11 16 3 3 3 12 12 18 2 2 4 3 3 4 7 7 14 8 8 15 1 1 5 11 11 22 12 12 24 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 4 5 5 14 20 20 15 21 21 5 6 6 22 23 23 24 25 25 116.835 116.56 113.5335 113.3618 113.5384 108.7517 109.9737 110.1955 110.7465 108.1097 109.0418 108.7502 109.9934 110.2168 110.7145 108.074 109.0691 116.8448 116.8612 126.294 116.6825 116.6779 126.6396 123.9553 117.3964 118.6477 123.9588 117.3939 118.6466 116.6871 116.6801 126.6328 120.4062 121.6 117.9938 120.4072 121.6019 117.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 10 10 10 8 8 10 10 9 9 13 13 10 10 13 13 9 9 2 2 16 16 17 17 3 3 18 18 19 19 7 7 20 20 8 8 21 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 9 9 8 8 8 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 16 17 4 6 12 18 19 4 5 2 6 3 5 3 4 1 6 2 4 1 5 14 20 14 20 14 20 15 21 15 21 15 21 22 23 22 23 24 25 24 25 177.658 -60.9145 59.3219 -0.004 179.9633 177.6623 -60.9384 59.3581 -0.0009 179.9906 179.9744 0.0107 179.9795 -0.0111 -179.9762 0.0144 -179.97 -0.0179 -179.9773 -0.0136 179.9697 0.0176 120.1385 -60.149 -0.8152 178.8972 -120.2179 59.4946 120.141 -60.1569 -0.8162 178.8859 -120.2114 59.4908 179.8646 -0.1636 0.1556 -179.8727 179.8575 -0.1704 0.1588 -179.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5750 LenP2D= 18799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.79D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00864 0.01019 0.01421 0.01731 0.01793 0.02021 0.02081 0.02331 0.02426 0.02445 0.02448 0.02914 0.02914 0.02947 0.03206 0.04205 0.06063 0.06711 0.06809 0.06984 0.07162 0.10901 0.11409 0.13739 0.13762 0.15531 0.15995 0.16000 0.16000 0.16003 0.16053 0.20152 0.21893 0.21995 0.22002 0.22333 0.24610 0.25000 0.25000 0.25000 0.25003 0.25679 0.27212 0.32461 0.33168 0.33738 0.33973 0.33981 0.33992 0.34262 0.35172 0.35268 0.35333 0.35451 0.35479 0.35511 0.38246 0.42390 0.49409 0.50613 0.51678 0.53960 0.56349 0.56545 0.56952 0.57750 0.58888 0.62147 RFO step: Lambda=-3.52397334D-07. 1 2 3 0.00170982 0.00000226 0.00000000 0.00000086 0.00000011 0.00000011 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 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 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 3.40820 2.84452 2.57558 2.84454 2.57569 2.58250 2.58244 2.58667 2.55241 2.58673 2.55240 2.83834 2.08625 2.09092 2.83834 2.08625 2.09091 2.56098 2.07444 2.56098 2.07444 2.06920 2.07325 2.06920 2.07325 2.04801 2.04798 1.99994 1.97679 1.97678 1.85892 1.90038 1.87613 1.96567 1.96223 1.89732 1.85890 1.90038 1.87614 1.96564 1.96224 1.89734 2.08924 2.00522 2.18872 2.08924 2.00519 2.18875 2.15529 2.02135 2.10608 2.15528 2.02135 2.10609 2.02391 2.02388 2.23539 2.11882 2.12617 2.03819 2.11883 2.12616 2.03820 3.04069 -1.11848 0.93398 0.01673 -3.12587 3.04030 -1.11891 0.93357 0.01676 -3.12614 3.13896 -0.00152 3.13900 -0.00113 -3.13774 0.00246 3.14090 -0.00143 -3.13813 0.00239 3.14005 -0.00080 2.23882 -0.93536 0.15683 -3.01735 -1.99386 1.11514 2.23860 -0.93554 0.15663 -3.01751 -1.99408 1.11497 3.09139 -0.04894 -0.01610 3.12676 3.09143 -0.04892 -0.01611 3.12674 0.00018 -0.00003 -0.00007 -0.00004 -0.00010 0.00011 0.00013 0.00008 -0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00006 -0.00006 0.00012 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00005 -0.00001 0.00005 -0.00003 -0.00005 0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00013 -0.00023 0.00003 -0.00023 0.00002 0.00007 0.00006 -0.00001 0.00010 -0.00001 0.00009 0.00010 0.00005 0.00006 0.00010 0.00005 0.00006 0.00001 0.00004 0.00001 0.00004 0.00004 0.00003 0.00004 0.00003 0.00005 0.00005 -0.00008 0.00001 0.00001 0.00003 0.00012 0.00010 -0.00005 0.00000 -0.00018 0.00003 0.00011 0.00010 -0.00005 0.00000 -0.00018 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00044 0.00047 0.00037 -0.00029 0.00012 0.00045 0.00047 0.00038 -0.00035 0.00028 0.00043 -0.00003 0.00044 -0.00026 -0.00044 0.00023 -0.00043 0.00010 -0.00014 0.00030 0.00019 -0.00034 -0.00060 -0.00082 -0.00074 -0.00096 -0.00046 -0.00069 -0.00060 -0.00083 -0.00074 -0.00096 -0.00046 -0.00069 -0.00049 0.00023 -0.00025 0.00047 -0.00049 0.00023 -0.00025 0.00047 0.00053 -0.00004 -0.00016 -0.00005 -0.00024 0.00022 0.00026 0.00017 -0.00006 0.00013 -0.00005 -0.00005 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 0.00012 -0.00018 -0.00022 -0.00022 0.00003 -0.00011 0.00004 0.00008 0.00017 -0.00021 0.00004 -0.00012 0.00003 0.00009 0.00017 -0.00021 -0.00009 -0.00004 0.00013 -0.00008 -0.00002 0.00010 -0.00011 -0.00017 0.00030 -0.00012 -0.00017 0.00031 -0.00019 -0.00019 0.00037 0.00017 -0.00003 -0.00014 0.00017 -0.00003 -0.00013 -0.00243 -0.00238 -0.00266 0.00006 0.00094 -0.00241 -0.00235 -0.00265 0.00002 0.00109 0.00080 -0.00018 0.00081 -0.00038 -0.00066 0.00049 -0.00049 -0.00006 -0.00040 0.00053 0.00002 -0.00041 0.00060 0.00110 0.00067 0.00117 0.00075 0.00125 0.00056 0.00107 0.00064 0.00114 0.00072 0.00122 0.00094 -0.00044 0.00042 -0.00095 0.00095 -0.00043 0.00043 -0.00096 0.00041 -0.00027 -0.00014 -0.00028 -0.00021 0.00029 0.00032 0.00016 0.00004 0.00011 0.00004 0.00005 0.00010 0.00006 0.00005 0.00010 0.00006 -0.00004 0.00001 -0.00004 0.00001 0.00004 0.00004 0.00004 0.00004 0.00013 0.00017 -0.00025 -0.00021 -0.00021 0.00006 0.00001 0.00013 0.00004 0.00017 -0.00038 0.00006 -0.00001 0.00013 0.00004 0.00017 -0.00039 -0.00013 -0.00006 0.00019 -0.00012 -0.00004 0.00016 -0.00014 -0.00019 0.00034 -0.00014 -0.00019 0.00034 -0.00016 -0.00015 0.00031 0.00016 -0.00002 -0.00015 0.00016 -0.00002 -0.00014 -0.00199 -0.00191 -0.00229 -0.00023 0.00106 -0.00196 -0.00188 -0.00227 -0.00033 0.00138 0.00123 -0.00021 0.00126 -0.00064 -0.00110 0.00072 -0.00092 0.00004 -0.00054 0.00083 0.00021 -0.00075 0.00000 0.00028 -0.00006 0.00021 0.00029 0.00056 -0.00004 0.00024 -0.00010 0.00018 0.00026 0.00054 0.00045 -0.00021 0.00017 -0.00048 0.00046 -0.00020 0.00018 -0.00049 3.40861 2.84425 2.57544 2.84426 2.57548 2.58279 2.58275 2.58683 2.55245 2.58685 2.55245 2.83838 2.08635 2.09098 2.83838 2.08635 2.09097 2.56094 2.07445 2.56094 2.07445 2.06923 2.07329 2.06923 2.07329 2.04815 2.04814 1.99968 1.97658 1.97658 1.85898 1.90039 1.87626 1.96571 1.96239 1.89694 1.85897 1.90037 1.87628 1.96568 1.96241 1.89695 2.08911 2.00517 2.18891 2.08912 2.00514 2.18892 2.15515 2.02116 2.10642 2.15514 2.02116 2.10643 2.02375 2.02373 2.23570 2.11898 2.12616 2.03805 2.11899 2.12614 2.03805 3.03870 -1.12039 0.93169 0.01650 -3.12481 3.03833 -1.12079 0.93130 0.01643 -3.12477 3.14018 -0.00173 3.14026 -0.00177 -3.13883 0.00318 3.13998 -0.00139 -3.13867 0.00322 3.14026 -0.00155 2.23883 -0.93508 0.15676 -3.01714 -1.99357 1.11571 2.23856 -0.93530 0.15653 -3.01732 -1.99382 1.11551 3.09184 -0.04914 -0.01592 3.12628 3.09189 -0.04912 -0.01593 3.12625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000039 0.005615 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.740027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 13 7 9 8 10 9 10 10 13 9 13 11 16 17 12 18 19 14 20 15 21 22 23 24 25 1.8035 1.5053 1.3629 1.5053 1.363 1.3666 1.3666 1.3688 1.3507 1.3688 1.3507 1.502 1.104 1.1065 1.502 1.104 1.1065 1.3552 1.0977 1.3552 1.0977 1.095 1.0971 1.095 1.0971 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 7 8 9 10 9 2 2 2 11 11 16 3 3 3 12 12 18 2 2 4 3 3 4 7 7 14 8 8 15 1 1 5 11 11 22 12 12 24 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 4 5 5 14 20 20 15 21 21 5 6 6 22 23 23 24 25 25 117.3425 117.3404 114.588 113.2615 113.2613 106.5085 108.8837 107.4944 112.6245 112.4272 108.7084 106.5073 108.8836 107.4952 112.6231 112.4283 108.7094 119.7048 114.8909 125.4043 119.7048 114.8887 125.4064 123.489 115.8148 120.6697 123.4887 115.815 120.6699 115.9617 115.96 128.0783 121.3992 121.8208 116.7799 121.3999 121.8198 116.7802 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 10 10 10 8 8 10 10 9 9 13 13 10 10 13 13 9 9 2 2 16 16 17 17 3 3 18 18 19 19 7 7 20 20 8 8 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 7 7 7 9 9 8 8 8 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 11 16 17 4 6 12 18 19 4 5 2 6 3 5 3 4 1 6 2 4 1 5 14 20 14 20 14 20 15 21 15 21 15 21 22 23 22 23 24 25 24 174.2187 -64.084 53.5132 0.9584 -179.099 174.1961 -64.109 53.4896 0.9604 -179.1146 179.849 -0.0871 179.8516 -0.0649 -179.7791 0.141 179.9605 -0.0821 -179.8018 0.1371 179.9118 -0.0457 128.2751 -53.5919 8.9855 -172.8815 -114.24 63.893 128.2622 -53.6024 8.9742 -172.8903 -114.2522 63.8833 177.1237 -2.8038 -0.9223 179.1503 177.1258 -2.8027 -0.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 217.56819999999988 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.917603 0.000000 4.917601 4.626308 0.000000 4.389400 2.313601 2.313779 0.000000 2.604211 4.056483 2.313719 2.399625 0.000000 2.604089 2.313845 4.056410 2.399537 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22400 0.97486 1.00914 1.10288 0.89263 1.80480 1.78252 1.80103 0.22627 0.22808 0.22732 0.95969 0.67519 0.90284 0.93409 0.49120 0.92418 1.13230 0.85934 0.95226 0.86413 1.14520 1.03713 1.27296 0.32312 0.14858 0.43566 1.13231 0.85933 0.95263 0.86587 1.14330 1.03557 1.27363 0.32496 0.14875 0.43658 1.15960 0.83041 0.88180 0.69975 0.92283 1.14580 0.92549 -0.06336 0.28039 0.33611 1.15967 0.83035 0.88765 0.71225 1.09233 0.96655 0.90441 0.14836 -0.05640 0.28000 1.15967 0.83036 0.88734 0.71250 1.09227 0.96631 0.90434 0.14856 -0.05464 0.28064 1.17430 0.81415 0.75206 0.61713 0.95423 0.69756 0.98965 0.08592 0.03827 0.21192 1.17430 0.81415 0.75201 0.61668 0.95382 0.69866 0.98921 0.08574 0.03800 0.21196 1.17434 0.81426 0.79215 0.21119 0.84481 0.89765 0.80268 0.10877 0.07771 0.17379 1.17434 0.81426 0.79210 0.21148 0.84462 0.89799 0.80281 0.10918 0.07715 0.17392 1.17443 0.81409 0.76322 0.42932 0.86971 0.82083 0.90947 0.01868 0.15373 0.11460 1.17443 0.81409 0.76324 0.42939 0.86943 0.82113 0.90929 0.01987 0.15285 0.11463 1.17431 0.81425 0.77979 0.46393 0.90192 0.87643 0.80698 0.30177 0.02171 0.22463 1.17445 0.81424 0.76212 0.55730 0.91366 0.81500 0.89134 0.23271 0.21402 0.18060 1.17445 0.81424 0.76207 0.55716 0.91284 0.81596 0.89134 0.23331 0.21380 0.18074 0.51552 0.25839 0.51461 0.25944 0.51560 0.25888 0.51467 0.25997 0.51852 0.24125 0.51852 0.24148 0.51686 0.25276 0.51793 0.25487 0.51687 0.25296 0.51794 0.25498 0.0577 -5.2873 -0.0007 5.2876 -95.8134 -97.0019 -89.5204 -0.0696 -1.0025 -0.0066 -1.7015 -2.8900 4.5915 -0.0696 -1.0025 -0.0066 0.9905 -69.7325 -0.0119 0.0048 -88.1881 0.0525 0.0662 -24.8821 0.0131 -3.1210 -3094.4883 -3157.8080 -158.8569 -0.8908 -72.8177 0.2085 0.0921 -12.6280 -0.0456 -1001.7791 -559.9643 -527.3697 -0.4194 38.2694 -0.0333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.56819999999988 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986084 0.000000 4.986105 4.715804 0.000000 4.500516 2.360325 2.360348 0.000000 2.685128 4.093303 2.302556 2.430771 0.000000 2.685100 2.302562 4.093352 2.430805 2.428767 0.000000 6.349931 1.505253 4.944107 2.735708 4.999129 3.683600 0.000000 6.349951 4.944086 1.505268 2.735712 3.683592 4.999169 4.703124 0.000000 3.933934 1.362939 3.564191 1.366598 2.731200 1.368840 2.451122 4.101753 0.000000 3.933925 3.564129 1.362996 1.366567 1.368808 2.731193 4.101717 2.451155 2.299834 0.000000 7.375906 2.409694 6.441365 4.205419 6.362966 4.701836 1.501983 6.152669 3.681351 5.563815 0.000000 7.375903 6.441305 2.409688 4.205394 4.701824 6.362979 6.152635 1.501984 5.563817 3.681369 7.573585 0.000000 1.803541 3.502383 3.502404 2.696975 1.350679 1.350673 4.722094 4.722112 2.271202 2.271183 5.901287 5.901297 0.000000 8.475279 3.542598 7.337649 5.200000 7.420070 5.813779 2.517705 6.889599 4.781891 6.557395 1.355211 8.226121 7.001251 0.000000 8.475265 7.337814 3.542511 5.200102 5.813683 7.420151 6.889847 2.517702 6.557553 4.781927 8.226496 1.355212 7.001186 8.856752 0.000000 6.606616 2.135477 4.727475 2.739545 5.042096 4.033932 1.103993 4.346191 2.764852 4.039072 2.179570 5.719694 4.929541 2.682040 6.530894 0.000000 6.512839 2.119293 4.560825 2.589773 4.904271 3.954933 1.106466 4.190030 2.670326 3.884562 2.179054 5.610215 4.820966 3.226713 6.193873 1.796298 0.000000 6.606785 4.727861 2.135490 2.739880 4.033951 5.042359 4.346635 1.103996 4.039455 2.765048 5.720254 2.179555 4.929591 6.531186 2.681996 4.190659 3.616219 0.000000 6.512721 4.560434 2.119313 2.589472 3.954895 4.904113 4.189626 1.106463 3.884273 2.670191 5.609757 2.179065 4.820959 6.193168 3.226789 3.615452 3.876995 1.796308 0.000000 7.384727 2.676495 6.930907 4.661583 6.636399 4.793609 2.212912 6.762839 3.960677 5.968793 1.097746 8.211384 6.043460 2.135260 8.819621 3.129869 2.627424 6.231876 6.355337 0.000000 7.384699 6.930613 2.676561 4.661414 4.793668 6.636315 6.762536 2.212914 5.968619 3.960655 8.211035 1.097745 6.043526 8.818852 2.135263 6.231032 6.355594 3.129866 2.627382 8.896203 0.000000 9.303709 4.421606 8.401562 6.232429 8.410687 6.667953 3.516839 7.951490 5.724769 7.593365 2.140513 9.281829 7.910353 1.094971 9.864415 3.774289 4.152532 7.544325 7.273012 2.485700 9.896762 0.000000 8.709641 3.903113 7.179790 5.209884 7.463928 6.084911 2.781464 6.620905 4.982894 6.521525 2.146662 7.868423 7.174468 1.097115 8.525754 2.486492 3.513538 6.387029 5.799465 3.120725 8.388411 1.866858 0.000000 9.303681 8.401674 4.421534 6.232497 6.667868 8.410744 7.951676 3.516842 7.593482 5.724796 9.282130 2.140521 7.910296 9.864301 1.094971 7.543949 7.273688 3.774248 4.152609 9.897486 2.485716 10.869427 9.481606 0.000000 8.709619 7.180172 3.902959 5.210096 6.084734 7.464068 6.621428 2.781442 6.521824 4.982934 7.869172 2.146654 7.174329 8.526182 1.097116 6.387041 5.800369 2.486414 3.513636 8.389552 3.120721 9.482182 8.281867 1.866862 0.000000 0.3997745 0.3746832 0.1962079 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= 166 169 170 170 170 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5690 LenP2D= 18543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 169 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1122.40601494965 -1121.78152588986 0.624489059793 -1122.65795868908 -0.876432799223 -1122.68784926415 -0.029890575074 -1122.69349422590 -0.005644961741 -1122.69409774834 -0.000603522441 -1122.69413723348 -0.000039485145 -1122.69415198314 -0.000014749659 -1122.69403639690 0.000115586242 -1122.69403539271 0.000001004191 -1122.69403683481 -0.000001442105 -1122.69403682944 0.000000005376 -1122.69403686190 -0.000000032465 -1122.69403686263 -0.000000000731 -1122.69403686273 -0.000000000100 -1122.69403686272 0.000000000012 -1122.69403686273 -0.000000000013 -1122.69403686 17 1.119459059669e+03 -4.707395048230e+03 1.431257046902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27135928e-02 -2.08016467e+00 -2.89855539e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000003455 0.042453986 -0.000009448 0.002895069 0.043460019 -0.001577983 -0.000965955 0.044294289 0.001399052 0.001445422 -0.007953881 -0.000130140 -0.013713754 0.007659420 0.001079228 0.014322182 0.006372314 -0.001207456 0.002494784 -0.036315775 -0.000826918 -0.002664306 -0.036394246 0.000855396 0.020671129 -0.014576084 -0.002180239 -0.024752226 -0.017035193 0.002553548 0.001255642 0.008540810 -0.004961730 -0.001322150 0.008596930 0.005083944 0.000271682 -0.021866697 0.000048923 0.005026233 -0.007008027 0.006065862 -0.005093552 -0.007120794 -0.006117190 -0.003721229 -0.003134862 0.003103460 -0.008730313 -0.000668537 -0.003148573 0.003776607 -0.003179858 -0.003085799 0.008760129 -0.000677403 0.003117267 0.001491251 0.004469783 -0.007180506 -0.001499950 0.004447123 0.007121473 0.006161698 -0.004707984 0.000446082 -0.002083714 -0.002469260 0.008089755 -0.006116126 -0.004731970 -0.000457488 0.002094903 -0.002454105 -0.008080522 0.044294289 0.012650469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.71026176942 -1122.71028329412 -0.000021524694 -1122.71028209423 0.000001199890 -1122.71028355952 -0.000001465288 -1122.71028357796 -0.000000018443 -1122.71028358327 -0.000000005313 -1122.71028358355 -0.000000000274 -1122.71028358358 -0.000000000032 -1122.71028358357 0.000000000004 -1122.71028358 9 1.118497195178e+03 -4.663883352817e+03 1.410286012350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714234 -18.830915 -18.830902 -14.040146 -14.034958 -14.034953 -10.059977 -10.059964 -10.044732 -9.980106 -9.980094 -9.929932 -9.929927 -9.919335 -9.919330 -9.193254 -7.019353 -7.005844 -7.004003 -1.035487 -1.019449 -0.958231 -0.866514 -0.854432 -0.779525 -0.744206 -0.743632 -0.667333 -0.665119 -0.610837 -0.603135 -0.555834 -0.526691 -0.521037 -0.516654 -0.484918 -0.470022 -0.455760 -0.438659 -0.427071 -0.414137 -0.413726 -0.387223 -0.381154 -0.355663 -0.352116 -0.351708 -0.340064 -0.339343 -0.325692 -0.314751 -0.279957 -0.278448 -0.269026 -0.261732 -0.256223 -0.253363 -0.246214 -0.239936 -0.091332 -0.083318 -0.057051 -0.056714 -0.019281 0.041134 0.042313 0.044650 0.072888 0.092992 0.101809 0.106449 0.108069 0.122955 0.135310 0.140793 0.145753 0.154875 0.169563 0.172199 0.177640 0.195071 0.199503 0.210140 0.211494 0.221545 0.236462 0.255132 0.257827 0.262482 0.267816 0.272309 0.277801 0.288035 0.289104 0.307017 0.313062 0.313206 0.329028 0.332071 0.333267 0.344248 0.351341 0.353050 0.372046 0.380155 0.388113 0.399314 0.406842 0.423296 0.452039 0.463343 0.482428 0.515831 0.520602 0.524784 0.541028 0.547341 0.555523 0.573055 0.585750 0.609952 0.614387 0.650549 0.678846 0.682592 0.697750 0.741534 0.741670 0.762624 0.771953 0.786078 0.792872 0.834269 0.835063 0.843724 0.849137 0.855531 0.890859 0.930281 0.940622 1.003518 1.005581 1.021466 1.057715 1.075899 1.077778 1.145937 1.153005 1.158052 1.159385 1.223529 1.228422 1.308909 1.324422 1.337572 1.396735 1.405262 1.709894 1.722475 5.866353 5.888973 5.895719 8.808157 22.351125 22.366884 22.378877 22.401055 22.406335 22.529850 22.546580 22.659997 22.660522 31.450343 31.491567 31.498697 41.496550 41.502484 217.711787 137.016774 29.115335 29.115337 22.044758 22.044603 22.045056 15.956465 15.957076 15.957058 15.958413 15.958624 15.956278 15.956300 15.956973 15.956999 21.398039 20.478316 20.496881 20.498946 2.291783 2.530612 2.094891 2.206915 2.186486 2.781693 1.628109 1.612967 1.797427 1.795735 1.965151 2.086595 1.636321 1.283318 1.349302 1.934351 1.878070 1.228551 1.138510 1.115247 1.432234 1.920283 1.224368 1.563119 1.421870 1.577226 1.631864 1.503745 1.447302 2.168473 1.552170 2.091037 2.268754 2.298551 2.216597 1.530181 1.227759 1.959575 1.784845 2.018383 2.080637 2.129408 1.579616 1.496222 2.984664 2.079907 2.439581 2.076523 1.558447 1.171027 1.184509 1.125298 1.141154 1.361970 2.379173 1.874916 1.454142 1.712738 1.800522 1.368089 1.627664 2.085036 1.031369 1.303458 2.421815 1.040533 1.475927 1.253177 1.450966 1.440226 1.723978 1.401683 1.469853 1.328849 1.442516 1.354938 1.511152 1.524389 1.640265 1.694394 1.616193 1.383593 1.741203 1.787431 2.604775 1.551418 3.178442 2.098354 1.361084 1.459091 2.016556 3.755426 2.595200 3.127310 1.937279 2.618791 3.013053 2.881259 2.344123 2.396371 2.151705 2.325382 2.172984 2.412688 3.120242 2.344234 2.473451 2.696815 2.633393 2.567748 2.729574 2.636957 2.678365 2.931236 2.565693 2.976786 2.478024 2.864530 2.925767 2.542725 2.935719 2.862129 2.783733 2.588251 3.037075 2.577805 2.706217 2.870709 3.060030 2.742836 2.659972 3.025486 2.919726 3.160739 3.003509 3.656686 3.983578 3.750924 5.285664 5.347695 16.517022 16.513750 16.583212 34.866587 57.392043 57.400596 57.398949 57.399907 57.398871 57.391417 57.393023 57.395874 57.394762 80.075945 80.071518 80.068783 105.844541 105.845057 561.935160 1.118497195178D+03 PT1222.600S 2017-06-14T17:46:23.000+02:00 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H 0.095431 -0.170684 -0.172922 -0.118828 0.074822 0.072648 -0.335187 -0.334530 0.102647 0.102165 -0.068090 -0.068342 -0.365739 -0.555452 -0.555909 0.226088 0.225957 0.225520 0.225358 0.240221 0.239993 0.230380 0.227208 0.230169 0.227077 0.00000 -14.03495 -10.05998 -10.05996 -10.04473 -9.98011 -9.98009 -9.92993 -9.92993 -9.91933 -9.91933 -9.19325 -7.01935 -7.00584 -7.00400 -1.03549 -1.01945 -0.95823 -0.86651 -0.85443 -0.77953 -0.74421 -0.74363 -0.66733 -0.66512 -0.61084 -0.60314 -0.55583 -0.52669 -0.52104 -0.51665 -0.48492 -0.47002 -0.45576 -0.43866 -0.42707 -0.41414 -0.41373 -0.38722 -0.38115 -0.35566 -0.35212 -0.35171 -0.34006 -0.33934 -0.32569 -0.31475 -0.27996 -0.27845 -0.26903 -0.26173 -0.25622 -0.25336 -0.24621 -0.23994 -0.09133 -0.08332 -0.05705 -0.05671 -0.01928 0.04113 0.04231 0.04465 0.07289 0.09299 0.10181 0.10645 0.10807 0.12295 0.13531 0.14079 0.14575 0.15487 0.16956 0.17220 0.17764 0.19507 0.19950 0.21014 0.21149 0.22154 0.23646 0.25513 0.25783 0.26248 0.26782 0.27231 0.27780 0.28804 0.28910 0.30702 0.31306 0.31321 0.32903 0.33207 0.33327 0.34425 0.35134 0.35305 0.37205 0.38016 0.38811 0.39931 0.40684 0.42330 0.45204 0.46334 0.48243 0.51583 0.52060 0.52478 0.54103 0.54734 0.55552 0.57306 0.58575 0.60995 0.61439 0.65055 0.67885 0.68259 0.69775 0.74153 0.74167 0.76262 0.77195 0.78608 0.79287 0.83427 0.83506 0.84372 0.84914 0.85553 0.89086 0.93028 0.94062 1.00352 1.00558 1.02147 1.05771 1.07590 1.07778 1.14594 1.15301 1.15805 1.15938 1.22353 1.22842 1.30891 1.32442 1.33757 1.39674 1.40526 1.70989 1.72247 5.86635 5.88897 5.89572 8.80816 22.35113 22.36688 22.37888 22.40106 22.40634 22.52985 22.54658 22.66000 22.66052 31.45034 31.49157 31.49870 41.49655 41.50248 217.71179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71423 -18.83092 -18.83090 -14.04015 -14.03496 -14.03495 -10.05998 -10.05996 -10.04473 -9.98011 -9.98009 -9.92993 -9.92993 -9.91933 -9.91933 -9.19325 -7.01935 -7.00584 -7.00400 -1.03549 -1.01945 -0.95823 -0.86651 -0.85443 -0.77953 -0.74421 -0.74363 -0.66733 -0.66512 -0.61084 -0.60314 -0.55583 -0.52669 -0.52104 -0.51665 -0.48492 -0.47002 -0.45576 -0.43866 -0.42707 -0.41414 -0.41373 -0.38722 -0.38115 -0.35566 -0.35212 -0.35171 -0.34006 -0.33934 -0.32569 -0.31475 -0.27996 -0.27845 -0.26903 -0.26173 -0.25622 -0.25336 -0.24621 -0.23994 -0.09133 -0.08332 -0.05705 -0.05671 -0.01928 0.04113 0.04231 0.04465 0.07289 0.09299 0.10181 0.10645 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1.63723 0.83113 0.54326 0.71424 0.11784 -0.14713 -0.00151 -0.00194 -0.00090 0.00684 -0.00233 -0.02689 0.02406 -0.00511 0.00633 -0.03205 -0.04253 0.05223 0.05780 0.00596 0.00535 0.00189 0.00308 0.00742 0.00115 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74386 1.22398 0.97509 1.00961 1.10062 0.90491 1.80441 1.78124 1.80137 0.22674 0.22878 0.22768 0.94955 0.65108 0.90259 0.95304 0.53545 0.94957 1.13240 0.85925 0.95751 0.88247 1.12323 1.02893 1.26596 0.30454 0.19612 0.44268 1.13240 0.85925 0.95751 0.88249 1.12370 1.02842 1.26597 0.30507 0.19562 0.44269 1.15964 0.83043 0.87870 0.72159 0.90535 1.13526 0.92695 -0.06525 0.30216 0.34519 1.15974 0.83031 0.89032 0.72942 1.08426 0.95184 0.90163 0.14785 -0.04672 0.28855 1.15974 0.83031 0.89032 0.72943 1.08374 0.95234 0.90163 0.14692 -0.04578 0.28857 1.17444 0.81412 0.75332 0.65181 0.94728 0.65487 0.98341 0.08879 0.05400 0.21089 1.17444 0.81412 0.75332 0.65182 0.94735 0.65481 0.98340 0.08888 0.05392 0.21088 1.17440 0.81428 0.79305 0.22404 0.84128 0.88568 0.79346 0.09799 0.07815 0.18081 1.17440 0.81428 0.79304 0.22403 0.84140 0.88557 0.79346 0.09854 0.07759 0.18080 1.17446 0.81415 0.76352 0.44445 0.86711 0.83421 0.88080 0.00729 0.13594 0.12988 1.17446 0.81415 0.76352 0.44444 0.86693 0.83435 0.88084 0.00768 0.13556 0.12987 1.17442 0.81429 0.77244 0.50469 0.89189 0.84276 0.79067 0.28856 0.02604 0.22384 1.17448 0.81429 0.76060 0.57643 0.91472 0.82319 0.86232 0.22882 0.19754 0.19068 1.17448 0.81429 0.76060 0.57643 0.91440 0.82346 0.86237 0.22903 0.19732 0.19069 0.51158 0.25440 0.50900 0.25508 0.51158 0.25442 0.50900 0.25508 0.51210 0.24648 0.51210 0.24648 0.51188 0.25970 0.51214 0.26681 0.51188 0.25970 0.51214 0.26681 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H 0.030468 -0.193088 -0.193119 -0.140008 0.062802 0.062786 -0.332927 -0.332940 0.116880 0.116888 -0.051831 -0.051813 -0.329611 -0.543063 -0.543060 0.234016 0.235922 0.234002 0.235918 0.241422 0.241418 0.228422 0.221050 0.228421 0.221047 0.00000 3.54317865e-03 -2.66548189e+00 2.20813648e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0090 -6.7750 0.0006 6.7750 -92.0436 -98.5520 -90.6159 0.0053 -1.5818 -0.0011 1.6936 -4.8149 3.1213 0.0053 -1.5818 -0.0011 0.2671 -96.0899 0.0043 -0.1652 -98.2060 0.0288 -0.0102 -25.2558 -0.0097 -8.0037 -3280.9923 -3249.1543 -149.3151 -0.3120 -98.9523 0.1068 0.3727 -26.1369 0.1380 -1040.5257 -616.8916 -541.0878 -0.2123 48.3529 -0.1071 0 -1122.7102836 5.454E-9 7.388E-5 1.2591156,-3.579737,2.3206214,0.0039371,-1.1760601,-0.0008332 C01[X(C9H10Cl1N3O2)] 0.0035432 -2.6654819 0.0002208 @ -0.000001224 0.000181900 -0.000020125 -0.000083768 -0.000019300 0.000005628 0.000119075 -0.000012161 0.000003453 0.000017298 -0.000190062 0.000017678 -0.000014111 0.000175789 0.000034132 0.000018591 0.000150216 -0.000071928 0.000066015 0.000026917 -0.000030221 -0.000072756 0.000030124 0.000035744 0.000125516 0.000019763 0.000098396 -0.000176795 -0.000007438 -0.000151961 0.000036749 -0.000029182 -0.000002790 -0.000036823 -0.000030160 0.000003087 -0.000000204 -0.000372866 0.000079148 -0.000038133 0.000034371 -0.000043140 0.000038834 0.000034555 0.000042540 -0.000013415 -0.000003615 -0.000000092 -0.000015851 0.000003089 0.000019160 0.000014436 -0.000001552 0.000000166 0.000016119 0.000002088 -0.000019307 -0.000027503 0.000001988 0.000004474 0.000028027 0.000001916 -0.000004356 -0.000001708 -0.000002866 0.000024262 0.000006713 0.000004582 -0.000001946 0.000001700 -0.000002723 -0.000024129 -0.000006779 0.000004625 0.000002128 217.56819999999988 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000084514 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.56819999999988 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000084514-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084514 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000373 0.000074 0.011111 0.003723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.604527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.3899012241 178 412 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 217.56819999999988 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986084 0.000000 4.986105 4.715803 0.000000 4.500516 2.360325 2.360348 0.000000 2.685128 4.093303 2.302556 2.430771 0.000000 2.685100 2.302562 4.093352 2.430804 2.428767 0.000000 6.349931 1.505254 4.944107 2.735708 4.999129 3.683600 0.000000 6.349950 4.944085 1.505268 2.735712 3.683591 4.999169 4.703124 0.000000 3.933934 1.362939 3.564190 1.366598 2.731200 1.368839 2.451123 4.101753 0.000000 3.933925 3.564129 1.362996 1.366567 1.368807 2.731193 4.101718 2.451155 2.299834 0.000000 7.375906 2.409693 6.441364 4.205418 6.362966 4.701835 1.501982 6.152669 3.681351 5.563815 0.000000 7.375902 6.441304 2.409688 4.205394 4.701823 6.362978 6.152635 1.501984 5.563817 3.681369 7.573585 0.000000 1.803540 3.502384 3.502404 2.696975 1.350679 1.350673 4.722095 4.722112 2.271202 2.271183 5.901287 5.901296 0.000000 8.475279 3.542599 7.337648 5.200000 7.420070 5.813779 2.517705 6.889599 4.781892 6.557396 1.355212 8.226121 7.001251 0.000000 8.475264 7.337814 3.542511 5.200102 5.813682 7.420151 6.889847 2.517702 6.557553 4.781927 8.226496 1.355213 7.001186 8.856752 0.000000 6.606616 2.135477 4.727474 2.739545 5.042096 4.033931 1.103994 4.346191 2.764852 4.039072 2.179570 5.719694 4.929542 2.682039 6.530894 0.000000 6.512839 2.119293 4.560824 2.589773 4.904270 3.954932 1.106466 4.190030 2.670326 3.884563 2.179054 5.610215 4.820966 3.226713 6.193873 1.796298 0.000000 6.606785 4.727862 2.135490 2.739880 4.033952 5.042359 4.346635 1.103995 4.039455 2.765049 5.720254 2.179555 4.929592 6.531186 2.681995 4.190659 3.616220 0.000000 6.512721 4.560434 2.119313 2.589472 3.954895 4.904113 4.189626 1.106464 3.884273 2.670192 5.609756 2.179065 4.820959 6.193168 3.226790 3.615451 3.876995 1.796308 0.000000 7.384727 2.676495 6.930907 4.661583 6.636399 4.793609 2.212911 6.762839 3.960678 5.968794 1.097746 8.211383 6.043460 2.135261 8.819621 3.129869 2.627424 6.231876 6.355337 0.000000 7.384699 6.930612 2.676561 4.661414 4.793667 6.636315 6.762536 2.212914 5.968619 3.960655 8.211034 1.097744 6.043526 8.818852 2.135262 6.231032 6.355594 3.129865 2.627382 8.896202 0.000000 9.303710 4.421607 8.401562 6.232429 8.410687 6.667953 3.516839 7.951491 5.724770 7.593366 2.140514 9.281829 7.910353 1.094972 9.864415 3.774290 4.152532 7.544326 7.273012 2.485701 9.896762 0.000000 8.709642 3.903114 7.179790 5.209884 7.463928 6.084911 2.781464 6.620905 4.982894 6.521526 2.146662 7.868424 7.174469 1.097115 8.525754 2.486493 3.513539 6.387030 5.799465 3.120725 8.388411 1.866858 0.000000 9.303681 8.401673 4.421533 6.232497 6.667867 8.410744 7.951676 3.516842 7.593482 5.724796 9.282129 2.140521 7.910295 9.864300 1.094970 7.543948 7.273688 3.774247 4.152609 9.897485 2.485715 10.869427 9.481606 0.000000 8.709618 7.180171 3.902959 5.210096 6.084734 7.464068 6.621427 2.781442 6.521824 4.982934 7.869171 2.146654 7.174329 8.526181 1.097117 6.387040 5.800369 2.486414 3.513635 8.389551 3.120720 9.482182 8.281866 1.866862 0.000000 C9H10ClN3O2 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 0 217.56819999999988 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClOON2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3997745 0.3746833 0.1962079 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= 6555 NPrTT= 33240 LenC2= 5690 LenP2D= 18543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 169 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1122.43998708258 -1122.45564631277 -0.015659230184 -1122.69066521602 -0.235018903251 -1122.69680888345 -0.006143667430 -1122.70820277847 -0.011393895024 -1122.71017901254 -0.001976234067 -1122.71031843641 -0.000139423866 -1122.71033241935 -0.000013982941 -1122.71028418879 0.000048230560 -1122.71028336071 0.000000828075 -1122.71028449841 -0.000001137697 -1122.71028456137 -0.000000062962 -1122.71028458465 -0.000000023278 -1122.71028458555 -0.000000000899 -1122.71028458564 -0.000000000097 -1122.71028458566 -0.000000000020 -1122.71028458564 0.000000000023 -1122.71028459 17 1.118497181978e+03 -4.663883397763e+03 1.410286029975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 2.99D+02 7.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 2.13D+02 3.15D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 8.61D-01 2.17D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 1.38D-03 6.63D-03. 55 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 2.60D-07 5.95D-05. 12 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 2.94D-11 6.90D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 1.25D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.640 0.005 182.803 -4.624 -0.002 77.994 289.720 0.010 313.172 -10.484 -0.002 133.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.100S 2017-06-14T17:50:42.000+02:00 -100.71423 -18.83092 -18.83090 -14.04015 -14.03496 -14.03495 -10.05998 -10.05996 -10.04473 -9.98011 -9.98009 -9.92993 -9.92993 -9.91934 -9.91933 -9.19325 -7.01935 -7.00584 -7.00400 -1.03549 -1.01945 -0.95823 -0.86651 -0.85443 -0.77953 -0.74421 -0.74363 -0.66733 -0.66512 -0.61084 -0.60314 -0.55583 -0.52669 -0.52104 -0.51665 -0.48492 -0.47002 -0.45576 -0.43866 -0.42707 -0.41414 -0.41373 -0.38722 -0.38115 -0.35566 -0.35212 -0.35171 -0.34006 -0.33934 -0.32569 -0.31475 -0.27996 -0.27845 -0.26903 -0.26173 -0.25622 -0.25336 -0.24621 -0.23994 -0.09133 -0.08332 -0.05705 -0.05671 -0.01928 0.04113 0.04231 0.04465 0.07289 0.09299 0.10181 0.10645 0.10807 0.12295 0.13531 0.14079 0.14575 0.15487 0.16956 0.17220 0.17764 0.19507 0.19950 0.21014 0.21149 0.22154 0.23645 0.25513 0.25782 0.26248 0.26782 0.27231 0.27780 0.28803 0.28911 0.30702 0.31306 0.31321 0.32903 0.33207 0.33327 0.34425 0.35134 0.35305 0.37205 0.38015 0.38811 0.39931 0.40684 0.42330 0.45204 0.46334 0.48243 0.51583 0.52060 0.52478 0.54103 0.54734 0.55552 0.57305 0.58575 0.60995 0.61438 0.65055 0.67885 0.68259 0.69774 0.74153 0.74167 0.76262 0.77195 0.78608 0.79287 0.83427 0.83506 0.84372 0.84914 0.85553 0.89086 0.93028 0.94062 1.00352 1.00558 1.02146 1.05771 1.07590 1.07778 1.14594 1.15300 1.15805 1.15939 1.22353 1.22842 1.30891 1.32442 1.33757 1.39674 1.40526 1.70989 1.72248 5.86635 5.88897 5.89572 8.80816 22.35113 22.36688 22.37888 22.40106 22.40634 22.52985 22.54658 22.66000 22.66052 31.45034 31.49157 31.49870 41.49655 41.50248 217.71179 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H 0.030467 -0.193087 -0.193117 -0.140010 0.062800 0.062785 -0.332936 -0.332947 0.116879 0.116886 -0.051825 -0.051808 -0.329602 -0.543064 -0.543060 0.234016 0.235923 0.234002 0.235919 0.241422 0.241417 0.228423 0.221050 0.228422 0.221047 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 Cl O O N N N C C C C C C C C C 0.030467 -0.193087 -0.193117 -0.140010 0.062800 0.062785 0.137002 0.136973 0.116879 0.116886 0.189596 0.189609 -0.329602 -0.093590 -0.093591 0.00000 -1.53031550e-04 2.66549548e+00 -6.95250712e-05 1.69640277e+02 4.83112779e-03 1.82802847e+02 -4.62357839e+00 -1.75029166e-03 7.79943068e+01 -3.9852 -2.8308 0.0010 0.0016 0.0018 4.3022 35.1734 38.5334 50.0804 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 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 35.1716 38.5161 50.0634 65.1684 81.2834 105.4647 115.3998 132.9830 179.8096 212.4100 216.8572 224.3786 259.4090 300.7360 309.8986 399.7700 407.0909 483.7965 524.4973 584.6624 622.4808 647.6314 649.5254 677.0591 700.9991 788.2875 815.1832 877.1786 880.8628 920.5799 930.3629 951.9674 960.4222 967.1068 967.7398 973.8156 1006.8215 1010.3148 1036.5151 1149.6778 1151.0361 1206.2693 1209.3002 1214.7318 1221.3477 1278.0885 1283.7473 1293.1565 1317.5180 1357.5070 1410.0640 1430.5569 1432.0325 1450.9038 1453.6949 1464.7887 1467.6909 1666.4562 1666.4896 3001.0921 3002.0233 3075.9799 3076.0289 3095.2057 3095.2179 3129.4734 3129.5059 3206.7156 3206.7458 3.6489 4.4896 3.4952 2.7721 2.2604 4.2702 3.5251 3.4803 10.6346 8.4648 8.2496 7.1668 2.8149 3.5267 5.8103 2.7421 4.3310 3.8893 2.9240 2.0707 8.7376 3.7924 3.0196 3.7415 11.7202 12.6505 6.2510 4.1095 12.3257 1.5371 1.5785 2.9756 1.7516 1.4484 1.4744 2.2322 1.2701 1.2497 6.3560 1.6920 1.6891 1.4507 1.7100 3.0473 4.9603 1.5740 1.2402 1.7051 1.4042 2.3430 4.7116 1.5060 1.3132 1.7176 1.7747 2.0195 1.8021 4.7791 4.7832 1.0583 1.0585 1.1048 1.1049 1.0615 1.0615 1.0950 1.0950 1.1144 1.1144 0.0027 0.0039 0.0052 0.0069 0.0088 0.0280 0.0277 0.0363 0.2026 0.2250 0.2286 0.2126 0.1116 0.1879 0.3288 0.2582 0.4229 0.5364 0.4739 0.4170 1.9948 0.9372 0.7506 1.0105 3.3933 4.6316 2.4474 1.8630 5.6348 0.7675 0.8050 1.5888 0.9519 0.7982 0.8135 1.2472 0.7586 0.7516 4.0234 1.3176 1.3185 1.2437 1.4733 2.6492 4.3595 1.5149 1.2042 1.6800 1.4361 2.5440 5.5195 1.8158 1.5867 2.1304 2.2097 2.5529 2.2872 7.8195 7.8267 5.6161 5.6203 6.1587 6.1596 5.9915 5.9915 6.3183 6.3184 6.7517 6.7517 0.1587 0.0049 0.0120 1.6687 0.0761 3.9035 0.1445 0.0165 0.0727 0.0435 6.0104 2.5038 7.4904 12.4426 11.0222 1.2058 3.0492 1.6410 4.3512 5.7439 2.0750 8.2524 2.3650 10.5152 0.2233 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