Gaussian 09 GINC-KIMIK2070 CBGUSER 000067798 EM64L-G09RevD.01 1-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 116.077 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14756.inp" -scrdir="/scratch/" chk=000067798.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 000067798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 8 20 21 9 22 23 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 1.2275 1.4577 1.0195 1.0194 1.3786 1.0151 1.0145 1.5324 1.5322 1.0966 1.0966 1.5279 1.0972 1.0973 1.5297 1.0977 1.0977 1.5173 1.0967 1.0969 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 20 9 9 22 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 2 2 2 6 6 18 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 21 21 22 23 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 3 7 7 109.5245 109.5149 105.8273 122.3231 120.951 116.7256 111.1382 109.6454 109.6198 109.631 109.4762 107.2472 112.3836 109.6943 109.3601 109.3991 109.3145 106.5158 113.1053 109.1023 109.0232 109.3687 109.2811 106.7622 113.6605 109.6805 109.6729 108.163 107.8099 107.6651 111.9466 108.891 108.808 109.95 109.9647 107.1506 123.6548 124.0047 112.3296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 22 22 23 23 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 17 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 18 19 6 18 19 1 7 1 7 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 1 3 1 3 1 3 57.853 179.6349 -63.8905 -57.7854 63.9965 -179.5289 -179.5156 -0.675 0.6969 179.5375 -178.7739 59.2922 -57.183 59.8617 -62.0722 -178.5474 -57.6208 -179.5547 63.9701 179.4109 -58.6283 57.6189 -59.2163 62.7445 178.9917 58.1736 -179.8657 -63.6184 176.9869 -61.8046 56.2381 -60.9115 60.297 178.3397 55.37 176.5785 -65.3788 -179.2383 59.5897 -58.1613 58.9504 -62.2217 -179.9727 -57.5911 -178.7632 63.4858 -1.1642 179.9999 -123.2174 57.9468 120.6255 -58.2103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 3403 NPrTT= 16884 LenC2= 3154 LenP2D= 10978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.20D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00339 0.00372 0.00382 0.00518 0.00928 0.01938 0.01954 0.02002 0.03462 0.03475 0.03501 0.03539 0.03857 0.04323 0.04772 0.04814 0.04827 0.05354 0.05441 0.08298 0.08391 0.08449 0.09414 0.09910 0.12204 0.12250 0.12264 0.13033 0.13217 0.14121 0.15722 0.16000 0.16080 0.21179 0.21804 0.21911 0.22211 0.22897 0.24682 0.25057 0.28996 0.29229 0.29515 0.29701 0.31282 0.33936 0.33943 0.33975 0.33992 0.34037 0.34061 0.34070 0.34146 0.34192 0.35378 0.38254 0.44043 0.44425 0.45253 0.45340 0.49712 0.78594 RFO step: Lambda=-2.47002217D-06. 1 2 3 0.00252776 0.00000526 0.00000000 0.00001050 0.00000991 0.00000991 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.39288 2.79545 1.93864 1.93866 2.62538 1.92454 1.92705 2.91793 2.92091 2.09968 2.09969 2.91085 2.09078 2.09028 2.93319 2.09816 2.09806 2.90502 2.09694 2.09726 2.09365 2.09366 1.98201 1.98192 1.93998 2.13290 2.06659 2.08370 1.97195 1.91308 1.91259 1.90479 1.90483 1.85276 1.96268 1.91980 1.92116 1.90573 1.90447 1.84629 1.97421 1.91216 1.91205 1.90262 1.90280 1.85624 1.96800 1.92078 1.91910 1.90026 1.89734 1.85471 2.02225 1.88254 1.88268 1.90749 1.90765 1.85385 2.11769 2.15988 2.00561 1.11880 -3.02079 -1.02512 -1.12020 1.02340 3.01907 -3.14158 -0.00321 -0.00172 3.13665 3.13923 1.01117 -1.01653 1.01084 -1.11723 3.13826 -1.01586 3.13926 1.11156 -3.14124 -1.01475 1.01531 -1.00820 1.11829 -3.13483 1.00950 3.13599 -1.11714 3.12991 -1.02787 1.00945 -1.01724 1.10817 -3.13771 0.99304 3.11845 -1.12742 3.13898 1.00858 -1.01349 1.00715 -1.12325 3.13787 -1.01239 3.14039 1.11833 -0.03134 3.11357 -2.16830 0.97661 2.10142 -1.03686 -0.00078 -0.00040 -0.00006 -0.00006 0.00021 0.00002 0.00005 0.00010 0.00012 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00027 0.00000 0.00000 0.00010 0.00001 0.00001 0.00002 0.00002 0.00014 0.00014 -0.00012 0.00004 0.00018 -0.00022 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00015 -0.00004 -0.00005 -0.00006 -0.00005 0.00004 0.00012 -0.00007 -0.00005 0.00001 -0.00005 0.00003 0.00010 0.00003 0.00004 -0.00009 -0.00009 0.00001 0.00009 0.00010 -0.00019 0.00004 0.00002 0.00006 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00005 -0.00124 -0.00131 -0.00052 -0.00053 -0.00005 -0.00010 -0.00007 -0.00009 0.00013 -0.00049 -0.00049 -0.00016 -0.00030 -0.00020 0.00053 -0.00049 -0.00047 -0.00052 -0.00034 -0.00037 -0.00035 -0.00035 0.00177 0.00170 -0.00020 0.00053 0.00095 -0.00148 0.00012 -0.00016 -0.00019 -0.00008 -0.00014 0.00048 0.00032 -0.00005 -0.00044 -0.00001 -0.00004 0.00020 0.00088 -0.00034 -0.00044 -0.00013 -0.00006 0.00005 0.00117 -0.00060 -0.00069 0.00026 -0.00038 0.00020 0.00009 0.00096 0.00099 -0.00081 -0.00071 -0.00055 0.00057 0.00013 -0.00062 0.00152 0.00127 0.00161 -0.00116 -0.00141 -0.00108 -0.00103 0.00038 -0.00077 0.00064 0.00175 0.00157 0.00161 0.00189 0.00171 0.00175 0.00151 0.00133 0.00138 -0.00039 -0.00020 -0.00059 -0.00057 -0.00039 -0.00078 -0.00013 0.00006 -0.00033 0.00052 0.00123 0.00070 0.00068 0.00138 0.00085 0.00089 0.00160 0.00107 0.00034 -0.00035 0.00117 0.00028 -0.00042 0.00110 0.00033 -0.00037 0.00115 -0.00065 -0.00210 -0.00085 -0.00230 -0.00102 -0.00247 -0.00015 -0.00114 -0.00004 -0.00002 0.00048 0.00014 0.00017 0.00039 0.00027 0.00029 0.00031 0.00024 0.00028 0.00027 0.00071 0.00035 0.00035 0.00058 0.00026 0.00034 0.00036 0.00035 0.00087 0.00090 0.00102 -0.00005 0.00056 -0.00051 -0.00026 0.00003 0.00004 0.00003 0.00014 0.00004 -0.00032 -0.00008 0.00006 0.00013 0.00027 -0.00003 -0.00012 0.00018 0.00023 -0.00028 -0.00023 0.00024 -0.00026 0.00005 -0.00001 0.00033 0.00000 -0.00010 0.00052 0.00013 0.00013 -0.00035 -0.00043 -0.00005 0.00005 0.00041 -0.00046 0.00160 0.00161 0.00169 -0.00144 -0.00142 -0.00135 -0.00032 -0.00063 -0.00023 -0.00055 0.00050 0.00062 0.00066 0.00061 0.00073 0.00078 0.00053 0.00065 0.00070 0.00017 -0.00014 0.00038 0.00005 -0.00026 0.00026 0.00020 -0.00011 0.00041 0.00049 0.00077 0.00067 0.00026 0.00054 0.00044 0.00044 0.00072 0.00062 0.00017 -0.00011 0.00039 0.00022 -0.00006 0.00044 0.00022 -0.00006 0.00044 -0.00338 -0.00305 -0.00350 -0.00318 -0.00357 -0.00324 -0.00140 -0.00245 -0.00056 -0.00056 0.00043 0.00004 0.00010 0.00030 0.00040 -0.00020 -0.00018 0.00008 -0.00002 0.00007 0.00123 -0.00014 -0.00012 0.00006 -0.00008 -0.00003 0.00001 0.00000 0.00260 0.00256 0.00076 0.00048 0.00151 -0.00199 -0.00014 -0.00013 -0.00015 -0.00005 0.00000 0.00052 0.00000 -0.00013 -0.00038 0.00012 0.00023 0.00017 0.00076 -0.00015 -0.00022 -0.00041 -0.00029 0.00028 0.00091 -0.00055 -0.00071 0.00059 -0.00037 0.00010 0.00062 0.00109 0.00113 -0.00116 -0.00114 -0.00061 0.00059 0.00052 -0.00111 0.00313 0.00290 0.00331 -0.00262 -0.00285 -0.00244 -0.00135 -0.00025 -0.00100 0.00010 0.00225 0.00219 0.00228 0.00250 0.00244 0.00253 0.00204 0.00198 0.00207 -0.00022 -0.00034 -0.00021 -0.00052 -0.00064 -0.00051 0.00007 -0.00005 0.00008 0.00101 0.00200 0.00137 0.00093 0.00192 0.00130 0.00133 0.00231 0.00169 0.00052 -0.00045 0.00155 0.00050 -0.00047 0.00153 0.00055 -0.00043 0.00158 -0.00403 -0.00515 -0.00436 -0.00548 -0.00459 -0.00571 2.39149 2.79300 1.93808 1.93810 2.62581 1.92457 1.92716 2.91823 2.92131 2.09948 2.09951 2.91093 2.09076 2.09035 2.93442 2.09803 2.09794 2.90508 2.09687 2.09723 2.09366 2.09366 1.98461 1.98448 1.94074 2.13338 2.06810 2.08171 1.97182 1.91294 1.91244 1.90475 1.90483 1.85328 1.96269 1.91967 1.92078 1.90585 1.90470 1.84646 1.97497 1.91201 1.91183 1.90221 1.90251 1.85653 1.96891 1.92022 1.91840 1.90085 1.89697 1.85481 2.02287 1.88363 1.88381 1.90633 1.90651 1.85325 2.11828 2.16040 2.00450 1.12193 -3.01789 -1.02181 -1.12281 1.02055 3.01663 3.14026 -0.00347 -0.00271 3.13675 3.14148 1.01336 -1.01426 1.01334 -1.11479 3.14078 -1.01381 3.14124 1.11363 -3.14146 -1.01509 1.01510 -1.00872 1.11765 -3.13535 1.00957 3.13593 -1.11706 3.13092 -1.02587 1.01082 -1.01631 1.11009 -3.13641 0.99437 3.12076 -1.12573 3.13950 1.00812 -1.01193 1.00765 -1.12373 3.13940 -1.01184 3.13996 1.11991 -0.03537 3.10842 -2.17266 0.97113 2.09683 -1.04257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000778 0.000105 0.008886 0.002528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.431942e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 8 20 21 9 22 23 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 1.2663 1.4793 1.0259 1.0259 1.3893 1.0184 1.0198 1.5441 1.5457 1.1111 1.1111 1.5404 1.1064 1.1061 1.5522 1.1103 1.1102 1.5373 1.1097 1.1098 1.1079 1.1079 -DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0003|-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 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 8 8 20 9 9 22 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 2 2 2 6 6 18 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 21 21 22 23 23 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 3 7 7 113.5605 113.5559 111.1528 122.2061 118.4068 119.387 112.9847 109.6111 109.5833 109.1367 109.1389 106.1554 112.4536 109.9963 110.0742 109.1901 109.1178 105.7844 113.1137 109.5588 109.5522 109.0122 109.0226 106.355 112.7584 110.0523 109.9565 108.8769 108.7096 106.2669 115.8666 107.8615 107.8695 109.2911 109.3003 106.218 121.3348 123.7518 114.9131 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 20 20 20 21 21 21 22 22 23 23 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 18 19 6 18 19 1 7 1 7 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 1 3 1 3 1 64.1025 -173.0784 -58.735 -64.1826 58.6366 172.98 180.0008 -0.1841 -0.0983 179.7168 179.8648 57.9357 -58.2431 57.9167 -64.0124 179.8088 -58.2044 179.8665 63.6877 -179.9798 -58.141 58.1729 -57.7655 64.0732 -179.6128 57.8401 179.6788 -64.0072 179.3306 -58.8924 57.837 -58.2838 63.4932 -179.7775 56.897 178.674 -64.5966 179.8504 57.7872 -58.0685 57.7055 -64.3577 179.7866 -58.0057 179.9311 64.0754 -1.7955 178.3945 -124.2345 55.9554 120.4025 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 116.077 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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2.102647 7.700241 2.811583 4.252048 2.184711 5.263913 1.107909 6.667112 2.578544 3.130053 4.456528 4.796297 2.538363 3.096621 5.160346 5.445466 0.000000 7.063809 2.102756 7.708581 2.813928 4.253866 2.184834 5.267711 1.107916 6.665890 3.132711 2.581770 4.795307 4.459252 3.096660 2.536711 5.462708 5.154800 1.772171 0.000000 7.939034 1.025885 9.152874 4.295195 5.374225 2.876592 6.750189 2.110436 7.908687 4.785127 4.462301 5.574573 5.306007 3.217560 2.713608 7.086614 6.867014 2.989023 2.436551 0.000000 7.951426 1.025894 9.146620 4.294030 5.373432 2.877107 6.747753 2.110389 7.910236 4.458207 4.785792 5.300049 5.580410 2.711715 3.221988 6.867032 7.078276 2.435767 2.989011 1.692472 0.000000 3.238435 9.048118 1.018420 5.118939 4.145846 6.568102 2.634028 7.675734 2.115532 5.113869 5.135477 4.537673 4.557441 6.832565 6.848958 2.608611 2.651254 7.667546 7.685222 9.352359 9.338790 0.000000 2.539637 9.772859 1.019753 5.946256 4.634661 7.208603 3.407331 8.521928 2.077975 6.118884 6.121796 4.787167 4.787268 7.319937 7.322805 3.680955 3.695251 8.638136 8.642981 9.977674 9.974195 1.759634 0.000000 6.3816261 0.4241615 0.4036906 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= 115 115 115 115 116 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 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= 3403 NPrTT= 16884 LenC2= 3139 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.38D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.925657200071 -421.020374382660 -0.094717182590 -421.102176306221 -0.081801923560 -420.568049286756 0.534127019465 -421.167979673657 -0.599930386900 -421.212353942301 -0.044374268644 -421.217636030962 -0.005282088661 -421.217788018281 -0.000151987319 -421.217802023101 -0.000014004820 -421.217994329054 -0.000192305953 -421.217994056215 0.000000272839 -421.217994450070 -0.000000393855 -421.217994458094 -0.000000008024 -421.217994464655 -0.000000006561 -421.217994464821 -0.000000000166 -421.217994464822 -0.000000000002 -421.217994465 16 4.196454083359e+02 -1.865830280340e+03 5.833078428679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687990. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30809048e-01 1.14699418e+00 2.52295041e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006280456 -0.051625840 0.000257619 0.012995301 -0.004529394 -0.000039123 -0.013782092 0.006775241 0.000295609 -0.002858594 -0.007796633 0.000885935 -0.001869703 0.002612840 -0.000924192 -0.006769374 0.009694902 -0.000104143 0.006128881 -0.001413968 0.001014744 -0.006356535 0.000636399 0.000197974 0.005866351 0.040022677 -0.001414122 0.000824041 0.006181034 0.005898020 0.000406420 0.005638957 -0.006435760 -0.000412697 -0.004203248 0.004283013 -0.000917044 -0.004457613 -0.003737279 0.000658601 -0.004924683 0.006343167 0.000340293 -0.005315716 -0.005987103 0.000867922 0.006644872 0.004913040 0.001213557 0.006273672 -0.005101437 0.000820037 0.005258564 0.005132295 0.000364232 0.004975496 -0.005531735 0.004309050 -0.004214720 -0.011240199 0.004906018 -0.003607893 0.011246279 0.002765368 0.002813053 0.000191650 -0.003219578 -0.005437998 -0.000144252 0.051625840 0.009360254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.225230940331 -421.225248150456 -0.000017210125 -421.225242826484 0.000005323972 -421.225249275619 -0.000006449134 -421.225249453867 -0.000000178248 -421.225249462167 -0.000000008300 -421.225249462684 -0.000000000517 -421.225249462690 -0.000000000006 -421.225249462695 -0.000000000005 -421.225249463 9 4.190815707172e+02 -1.852558046042e+03 5.771080686619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686568. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 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 -18.729805 -14.020550 -13.964565 -10.003028 -9.912212 -9.908178 -9.890604 -9.888837 -9.884513 -0.941450 -0.824610 -0.790041 -0.724244 -0.676861 -0.611861 -0.553894 -0.522227 -0.513297 -0.485656 -0.445637 -0.425132 -0.421180 -0.388380 -0.381931 -0.366999 -0.344574 -0.344110 -0.315674 -0.314777 -0.298454 -0.287812 -0.287050 -0.275940 -0.227586 -0.199231 -0.167033 -0.020416 0.051364 0.066177 0.084136 0.096654 0.106935 0.119119 0.131189 0.136470 0.156657 0.157331 0.160129 0.169896 0.187817 0.191454 0.195146 0.206328 0.212540 0.216347 0.239459 0.243875 0.248502 0.266690 0.286718 0.290473 0.303964 0.313015 0.335438 0.350852 0.360785 0.361305 0.390802 0.412854 0.416624 0.444861 0.454362 0.457727 0.467724 0.489940 0.505750 0.512091 0.519980 0.533548 0.578777 0.637932 0.684404 0.697246 0.763082 0.798215 0.807613 0.851726 0.886252 0.889918 0.921499 0.944617 0.954892 0.961486 0.990501 0.999236 1.015748 1.032127 1.077669 1.083708 1.137318 1.148189 1.157610 1.190392 1.213580 1.314639 1.321369 1.414798 1.530997 1.667247 22.417280 22.517968 22.581371 22.630497 22.673020 22.683543 31.449947 31.476182 41.548148 29.117801 22.046065 22.050072 15.959221 15.960036 15.956391 15.958363 15.957947 15.957680 2.492827 2.133795 1.759871 1.381668 1.468909 1.533772 1.566032 1.475659 1.337060 1.352256 1.052612 0.940629 1.462616 1.052515 1.454519 1.258440 1.808520 1.405014 1.368930 1.323659 1.558782 1.131440 1.209571 1.024619 1.990419 2.343762 1.689315 2.108994 1.279656 1.129460 1.002403 1.225190 1.194819 1.162885 1.186821 1.017957 1.263432 1.270066 1.399795 1.389772 1.215213 1.263623 1.112722 1.729719 1.354038 1.188488 1.357100 1.714935 1.556461 1.694976 1.517495 1.129535 1.049799 1.226775 1.577439 1.864114 1.378085 1.527727 2.316231 1.797872 1.262114 2.505163 1.409751 2.588911 2.315078 2.557897 2.202459 3.428468 1.813006 2.435370 1.994039 2.150352 1.900185 2.286038 2.047104 2.637913 2.910462 3.004299 2.913518 2.782744 3.129679 3.116896 3.281231 2.602064 3.054159 3.108043 2.484081 2.918760 2.599958 2.598025 2.571107 2.562676 2.552913 2.762582 2.779735 3.044980 3.429973 2.958085 2.888702 5.097116 57.408498 57.411272 57.408113 57.396202 57.383029 57.371529 80.073970 80.073498 105.846495 4.190815707172D+02 PT433.300S Thu Jun 1 18:40:02 2017 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 N N C C C C C C H H H H H H H H H H H H H H -0.226107 -0.489632 -0.620565 -0.370595 -0.369661 -0.386981 -0.557681 -0.450564 0.216230 0.193369 0.191145 0.219079 0.220497 0.194496 0.193907 0.236605 0.237703 0.213718 0.213184 0.249505 0.249549 0.315333 0.327466 0.00000 -9.90818 -9.89060 -9.88884 -9.88451 -0.94145 -0.82461 -0.79004 -0.72424 -0.67686 -0.61186 -0.55389 -0.52223 -0.51330 -0.48566 -0.44564 -0.42513 -0.42118 -0.38838 -0.38193 -0.36700 -0.34457 -0.34411 -0.31567 -0.31478 -0.29845 -0.28781 -0.28705 -0.27594 -0.22759 -0.19923 -0.16703 -0.02042 0.05136 0.06618 0.08414 0.09665 0.10694 0.11912 0.13119 0.13647 0.15666 0.15733 0.16013 0.16990 0.18782 0.19145 0.19515 0.20633 0.21254 0.21635 0.23946 0.24387 0.24850 0.26669 0.28672 0.29047 0.30396 0.31301 0.33544 0.35085 0.36078 0.36131 0.39080 0.41285 0.41662 0.44486 0.45436 0.45773 0.46772 0.48994 0.50575 0.51209 0.51998 0.53355 0.57878 0.63793 0.68440 0.69725 0.76308 0.79822 0.80761 0.85173 0.88625 0.88992 0.92150 0.94462 0.95489 0.96149 0.99050 0.99924 1.01575 1.03213 1.07767 1.08371 1.13732 1.14819 1.15761 1.19039 1.21358 1.31464 1.32137 1.41480 1.53100 1.66725 22.41728 22.51797 22.58137 22.63050 22.67302 22.68354 31.44995 31.47618 41.54815 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 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 -18.72980 -14.02055 -13.96456 -10.00303 -9.91221 -9.90818 -9.89060 -9.88884 -9.88451 -0.94145 -0.82461 -0.79004 -0.72424 -0.67686 -0.61186 -0.55389 -0.52223 -0.51330 -0.48566 -0.44564 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13252 0.85921 0.97393 0.85518 1.31777 1.03368 1.02549 0.46165 0.21593 0.38247 1.15932 0.83118 0.83677 0.74327 1.08352 1.04386 0.94373 0.43332 0.33269 0.13682 1.15915 0.83128 0.82594 0.72742 0.97279 0.97765 1.18725 0.19785 0.18563 0.55569 1.17430 0.81425 0.72267 0.62026 0.86131 0.87962 0.91267 0.04207 0.14343 0.18009 1.17428 0.81425 0.72450 0.61608 0.84333 0.88306 0.93422 0.03300 0.10592 0.23698 1.17434 0.81419 0.72681 0.60639 0.85953 0.87573 0.91198 0.05470 0.15768 0.18491 1.17426 0.81419 0.72548 0.64113 0.86416 0.89386 0.91998 0.09759 0.17950 0.22433 1.17436 0.81429 0.72984 0.61647 0.80563 0.86328 0.94645 0.07304 0.11674 0.27329 1.17463 0.81412 0.79334 0.24489 0.88225 0.85799 0.70922 0.09847 0.03067 0.16848 0.51327 0.30353 0.51322 0.30337 0.51191 0.26972 0.51166 0.26708 0.51290 0.29818 0.51292 0.29773 0.50940 0.25817 0.50908 0.25635 0.51566 0.27945 0.51565 0.27924 0.50382 0.23580 0.50383 0.23586 0.49410 0.19265 0.48803 0.17998 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 N N C C C C C C H H H H H H H H H H H H H H -0.257838 -0.544484 -0.620639 -0.350666 -0.365626 -0.366251 -0.534490 -0.413385 0.225927 0.183202 0.183417 0.218367 0.221264 0.188914 0.189353 0.232434 0.234578 0.204882 0.205109 0.260385 0.260310 0.313247 0.331990 0.00000 -6.22748487e-01 1.15590039e+00 2.10085482e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5829 2.9380 0.0534 3.3377 -59.0669 -56.8910 -54.6823 -19.3607 0.1203 0.0564 -2.1868 -0.0109 2.1978 -19.3607 0.1203 0.0564 -169.3983 5.7638 -0.3681 3.2652 7.1057 1.7122 7.1080 -3.8541 -0.0904 -0.0048 -3197.3004 -246.4381 -91.3091 -300.9021 4.0230 -18.8370 1.3992 1.2278 0.0129 -513.4891 -500.6734 -51.5253 0.9563 -0.5833 7.3792 0 -421.2252495 4.766E-9 2.13E-4 -1.6258623,-0.0081239,1.6339861,-14.3942354,0.0894052,0.0419008 C01 [X(C6H14N2O1)] -0.6227485 1.1559004 0.0210085 @ 0.000048682 0.000776636 0.000045669 -0.000566115 0.000149202 -0.000007356 0.000127379 -0.000027317 0.000052069 -0.000023107 0.000132020 -0.000009824 -0.000063180 0.000010744 0.000018373 -0.000195557 -0.000057904 -0.000004925 -0.000081374 0.000088402 0.000109846 0.000870531 -0.000256078 0.000007328 0.000027456 -0.001036665 -0.000199107 -0.000002687 -0.000049868 0.000012802 -0.000012429 -0.000025665 0.000005936 0.000009789 -0.000001448 0.000017580 0.000030932 -0.000011916 -0.000034686 0.000011719 0.000025032 0.000012295 0.000005337 0.000022804 -0.000020993 0.000054339 0.000011294 0.000001137 0.000013202 -0.000034086 -0.000031972 -0.000089957 0.000032458 0.000003601 -0.000096063 0.000041472 0.000006761 0.000100744 0.000018847 0.000076953 0.000096269 0.000001695 -0.000086804 -0.000130493 0.000028521 0.000027195 -0.000135417 0.000161820 -0.000001876 116.077 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000067798 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11104.inp" -scrdir="/scratch/" chk=000067798-Freq.chk nprocshared=8 mem=31GB #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 000067798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001049 0.000216 0.067292 0.015187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.476373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.1431697580 118 272 118 36 36 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 0 116.077 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.834558 0.000000 2.315867 8.910226 0.000000 4.395459 3.929567 5.030789 0.000000 2.860653 5.144598 3.817453 1.544100 0.000000 5.299613 2.569247 6.363484 1.545680 2.576296 0.000000 2.475810 6.465601 2.468325 2.563937 1.540355 3.948215 0.000000 6.780351 1.479287 7.615401 2.584956 3.965298 1.552176 5.148881 0.000000 1.266258 7.706768 1.389290 3.939046 2.562801 5.139042 1.537269 6.488780 0.000000 4.848051 4.199765 5.165687 1.111104 2.184140 2.179379 2.795705 2.808533 4.233793 0.000000 4.825209 4.201685 5.173774 1.111109 2.183784 2.179411 2.797541 2.809156 4.227876 1.776551 0.000000 2.791725 5.284317 4.084317 2.185576 1.106392 2.813487 2.171906 4.262834 2.790618 2.547843 3.101610 0.000000 2.750731 5.289367 4.090554 2.186380 1.106131 2.816991 2.170776 4.265843 2.778509 3.102328 2.546277 1.764491 0.000000 5.274771 2.816108 6.538468 2.184250 2.810221 1.110299 4.243029 2.182856 5.267495 2.538100 3.098206 2.592143 3.143184 0.000000 5.254445 2.818450 6.545209 2.184124 2.810346 1.110244 4.244466 2.182952 5.263187 3.098071 2.537560 3.138934 2.596236 1.777536 0.000000 3.195893 6.648576 2.714161 2.808728 2.185444 4.249505 1.109655 5.281086 2.167564 2.581805 3.138838 2.534789 3.093490 4.445237 4.790535 0.000000 3.174421 6.642487 2.736314 2.798979 2.184341 4.243802 1.109824 5.271923 2.165513 3.121346 2.573061 3.093767 2.539677 4.784255 4.445887 1.775661 0.000000 7.077479 2.102647 7.700241 2.811583 4.252048 2.184711 5.263913 1.107910 6.667112 2.578545 3.130053 4.456528 4.796297 2.538363 3.096621 5.160345 5.445465 0.000000 7.063809 2.102755 7.708580 2.813928 4.253866 2.184834 5.267711 1.107916 6.665890 3.132711 2.581770 4.795307 4.459253 3.096659 2.536711 5.462707 5.154800 1.772170 0.000000 7.939034 1.025884 9.152875 4.295195 5.374226 2.876593 6.750189 2.110436 7.908687 4.785128 4.462301 5.574573 5.306008 3.217560 2.713608 7.086614 6.867014 2.989023 2.436552 0.000000 7.951427 1.025894 9.146620 4.294030 5.373432 2.877107 6.747753 2.110389 7.910236 4.458208 4.785792 5.300049 5.580410 2.711714 3.221987 6.867032 7.078275 2.435767 2.989011 1.692472 0.000000 3.238434 9.048118 1.018420 5.118939 4.145846 6.568102 2.634028 7.675734 2.115532 5.113869 5.135477 4.537673 4.557440 6.832566 6.848958 2.608612 2.651254 7.667546 7.685223 9.352359 9.338791 0.000000 2.539636 9.772858 1.019754 5.946255 4.634661 7.208603 3.407330 8.521928 2.077975 6.118883 6.121796 4.787167 4.787268 7.319937 7.322805 3.680956 3.695251 8.638136 8.642980 9.977674 9.974195 1.759633 0.000000 C6H14N2O 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 0 116.077 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s1s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 6.3816260 0.4241615 0.4036906 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= 3403 NPrTT= 16884 LenC2= 3139 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.38D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.940293573346 -421.025228704921 -0.084935131575 -421.077991732080 -0.052763027158 -420.677492038550 0.400499693529 -421.196190298208 -0.518698259658 -421.222407689513 -0.026217391305 -421.224993837753 -0.002586148241 -421.225076474978 -0.000082637225 -421.225082507048 -0.000006032070 -421.225249475861 -0.000166968813 -421.225249488288 -0.000000012427 -421.225249526672 -0.000000038384 -421.225249543332 -0.000000016660 -421.225249551924 -0.000000008592 -421.225249551995 -0.000000000071 -421.225249551998 -0.000000000003 -421.225249552 16 4.190816023626e+02 -1.852558136005e+03 5.771081143324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25687004. IVT= 62220 IEndB= 62220 NGot= 4160749568 MDV= 4136036618 LenX= 4136036618 LenY= 4136022253 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= 7021 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25682387. 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= 7021 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= 4.10D-15 1.39D-09 XBig12= 9.73D+01 5.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 3.10D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 4.61D-02 4.50D-02. 68 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 6.42D-05 1.29D-03. 26 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 6.72D-09 9.56D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 3.02D-13 6.59D-08. 1 vectors produced by pass 6 Test12= 4.10D-15 1.39D-09 XBig12= 9.61D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 305 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.349 5.333 79.712 0.092 0.134 62.428 128.665 11.996 150.223 0.224 0.673 104.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT375S Thu Jun 1 18:40:58 2017 -18.72980 -14.02055 -13.96456 -10.00303 -9.91221 -9.90818 -9.89060 -9.88884 -9.88451 -0.94145 -0.82461 -0.79004 -0.72424 -0.67686 -0.61186 -0.55389 -0.52223 -0.51330 -0.48566 -0.44564 -0.42513 -0.42118 -0.38838 -0.38193 -0.36700 -0.34457 -0.34411 -0.31567 -0.31478 -0.29845 -0.28781 -0.28705 -0.27594 -0.22759 -0.19923 -0.16703 -0.02042 0.05136 0.06618 0.08414 0.09666 0.10694 0.11912 0.13119 0.13647 0.15666 0.15733 0.16013 0.16990 0.18782 0.19146 0.19515 0.20633 0.21254 0.21635 0.23946 0.24388 0.24850 0.26669 0.28672 0.29047 0.30397 0.31302 0.33544 0.35085 0.36078 0.36131 0.39080 0.41286 0.41662 0.44487 0.45436 0.45773 0.46772 0.48994 0.50575 0.51209 0.51998 0.53355 0.57878 0.63793 0.68441 0.69725 0.76308 0.79821 0.80761 0.85173 0.88625 0.88993 0.92150 0.94462 0.95489 0.96149 0.99050 0.99924 1.01575 1.03213 1.07767 1.08371 1.13732 1.14819 1.15761 1.19039 1.21358 1.31464 1.32137 1.41480 1.53100 1.66724 22.41728 22.51797 22.58137 22.63050 22.67302 22.68354 31.44995 31.47618 41.54815 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 N N C C C C C C H H H H H H H H H H H H H H -0.257835 -0.544495 -0.620632 -0.350666 -0.365625 -0.366249 -0.534484 -0.413383 0.225917 0.183203 0.183419 0.218368 0.221264 0.188912 0.189352 0.232433 0.234577 0.204885 0.205111 0.260385 0.260310 0.313247 0.331988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.257835 -0.023801 0.024602 0.015957 0.074006 0.012015 -0.067474 -0.003387 0.225917 0.00000 -6.53442144e-01 -1.13867067e+00 -2.78789502e-02 1.04348932e+02 5.33327405e+00 7.97120030e+01 9.24110332e-02 1.34467486e-01 6.24279171e+01 -24.7469 -2.6568 0.0003 0.0006 0.0007 9.4318 37.6913 49.1534 72.8397 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 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