Gaussian 09 GINC-KIMIK2075 CBGUSER 000202868 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 1 1 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25544.inp" -scrdir="/scratch/" chk=000202868.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 6 23 3 7 8 4 5 6 13 14 9 15 16 17 11 18 19 10 20 10 21 22 12 24 1.4629 0.9905 1.3898 1.5204 1.3822 1.5133 1.4169 1.5638 1.1007 1.1082 1.407 1.0951 1.1022 1.1067 1.4668 1.1035 1.1045 1.3958 1.0917 1.416 1.0938 1.0922 1.2249 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 2 2 4 3 3 3 6 6 13 3 3 9 1 1 1 4 4 16 2 2 2 11 11 18 2 2 10 5 5 10 8 8 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 23 7 8 8 4 5 5 6 13 14 13 14 14 9 15 15 4 16 17 16 17 17 11 18 19 18 19 19 10 20 20 10 21 21 9 22 22 110.6027 121.2054 121.5739 117.2055 121.8725 117.9233 120.1944 112.0517 112.8485 107.9062 109.9065 108.1398 105.6598 121.14 116.9351 121.9149 112.3466 104.2642 111.9901 110.6768 109.1975 108.2162 112.77 106.8693 108.3343 110.0617 111.612 106.915 121.2155 116.6085 122.174 119.3253 120.2274 120.4473 118.8215 119.2688 121.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 7 11 7 11 11 12 11 12 12 24 12 24 1 23 1 23 -1 -1 -2 -2 182.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5312 181.1843 180.0067 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 23 23 23 7 7 8 8 3 3 3 8 8 8 3 3 7 7 2 2 2 5 5 5 2 2 4 4 3 3 3 13 13 13 14 14 14 3 3 15 15 2 2 20 20 5 5 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 3 3 3 3 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 4 16 17 4 5 4 5 11 18 19 11 18 19 10 20 10 20 6 13 14 6 13 14 9 15 9 15 1 16 17 1 16 17 1 16 17 10 21 10 21 9 22 9 22 8 22 8 22 73.1458 -166.9587 -50.1816 2.8509 -178.2882 -178.6048 0.2561 65.7421 -173.1912 -58.3072 -112.8634 8.2032 123.0872 -0.1353 -179.6361 178.4647 -1.0361 133.0252 8.3223 -108.0347 -45.8102 -170.5131 73.1298 -0.2173 -179.0888 178.6634 -0.208 78.7375 -37.359 -156.3851 -154.9454 88.958 -30.068 -40.0646 -156.1612 84.8127 0.058 -179.9939 178.8727 -1.1792 -0.0325 -179.9038 179.4402 -0.4311 0.0686 179.9362 -179.8795 -0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4433 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00217 0.00447 0.00743 0.01277 0.01684 0.01854 0.01935 0.01971 0.02000 0.02032 0.02062 0.02437 0.03002 0.03482 0.04315 0.05281 0.05954 0.06274 0.07010 0.07484 0.07877 0.09561 0.09853 0.11186 0.12305 0.13385 0.15483 0.15845 0.16002 0.16015 0.16029 0.16183 0.16651 0.21102 0.21995 0.22518 0.23442 0.24409 0.24597 0.28624 0.30210 0.30482 0.32613 0.32911 0.33276 0.33362 0.33486 0.33705 0.33852 0.34378 0.34563 0.34609 0.34635 0.36174 0.36372 0.38262 0.40065 0.41656 0.43035 0.45484 0.47754 0.48997 0.50051 0.59747 1.09706 RFO step: Lambda=-5.15663270D-08. 1 2 3 0.00135036 0.00000109 0.00000000 0.00000063 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.77725 1.86860 2.63256 2.86942 2.60859 2.86402 2.67318 2.90540 2.09133 2.09464 2.66111 2.06567 2.09780 2.09159 2.77254 2.08551 2.08587 2.63798 2.06318 2.67347 2.06709 2.06381 2.32497 2.03615 1.93316 2.11192 2.12607 2.04457 2.08613 2.05426 2.14260 2.00980 1.92661 1.89901 1.87492 1.89261 1.85444 2.11335 2.04218 2.12671 1.87782 1.93456 1.93947 1.93554 1.88336 1.89277 1.96309 1.86900 1.89413 1.92784 1.94118 1.86447 2.11437 2.03482 2.13396 2.08689 2.09609 2.10013 2.07128 2.08311 2.12874 3.17844 3.14903 3.15641 3.13949 2.80725 -1.35699 0.74907 0.02664 -3.09435 3.12919 0.00820 1.24431 -2.91786 -0.91099 -1.86000 0.26101 2.26788 0.00628 -3.12778 3.11027 -0.02379 2.85343 0.72705 -1.30151 -0.30986 -2.43623 1.81839 -0.01590 3.07990 -3.13617 -0.04037 1.14011 -0.97823 -3.04895 -2.98904 1.17581 -0.89491 -0.99159 -3.10992 1.10254 0.00931 3.13817 -3.08425 0.04462 -0.01303 3.13898 3.12060 -0.01057 0.00523 3.13611 -3.12361 0.00728 -0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00004 -0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00007 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00008 -0.00008 -0.00001 0.00009 -0.00012 -0.00007 0.00004 -0.00005 0.00002 0.00022 0.00000 0.00013 -0.00012 -0.00004 0.00005 0.00008 0.00000 -0.00006 -0.00003 -0.00006 0.00002 -0.00007 0.00009 -0.00003 0.00004 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00039 -0.00006 0.00008 0.00023 0.00035 0.00036 0.00041 0.00002 0.00001 -0.00001 -0.00002 0.00195 0.00205 0.00207 0.00198 0.00207 0.00210 0.00001 0.00003 -0.00002 0.00000 0.00282 0.00302 0.00278 0.00283 0.00303 0.00279 0.00000 0.00001 -0.00001 0.00000 -0.00077 -0.00080 -0.00073 -0.00098 -0.00102 -0.00094 -0.00074 -0.00077 -0.00070 0.00005 -0.00005 0.00002 -0.00007 0.00004 0.00007 0.00001 0.00005 -0.00006 -0.00009 0.00003 0.00000 -0.00013 0.00000 0.00006 0.00007 -0.00002 0.00003 -0.00002 0.00011 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00005 0.00000 -0.00005 0.00017 0.00012 -0.00021 -0.00006 -0.00009 0.00006 0.00002 -0.00004 0.00002 0.00002 0.00015 -0.00005 -0.00010 -0.00007 0.00004 -0.00003 -0.00008 0.00006 0.00005 0.00001 -0.00002 0.00003 0.00004 -0.00007 -0.00002 -0.00004 0.00006 0.00000 -0.00003 0.00004 0.00007 -0.00004 0.00007 0.00012 0.00164 0.00162 0.00174 -0.00026 0.00006 -0.00040 -0.00008 -0.00042 -0.00042 -0.00046 -0.00029 -0.00029 -0.00032 0.00005 -0.00001 -0.00008 -0.00014 -0.00058 -0.00073 -0.00074 -0.00092 -0.00107 -0.00108 0.00002 0.00015 0.00035 0.00049 -0.00020 -0.00034 -0.00028 0.00003 -0.00011 -0.00005 0.00003 -0.00011 -0.00006 0.00006 0.00012 -0.00008 -0.00002 0.00003 0.00003 0.00010 0.00009 -0.00009 -0.00008 -0.00014 -0.00014 -0.00015 0.00001 0.00004 0.00007 -0.00005 0.00000 -0.00008 0.00010 0.00000 -0.00005 0.00005 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 0.00000 -0.00008 -0.00004 -0.00001 0.00004 0.00005 0.00005 -0.00018 -0.00010 -0.00007 0.00028 0.00002 0.00009 -0.00011 -0.00002 0.00020 0.00003 -0.00010 -0.00013 0.00001 -0.00008 -0.00006 -0.00001 0.00015 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00004 -0.00032 -0.00010 0.00014 0.00035 0.00199 0.00198 0.00215 -0.00024 0.00007 -0.00041 -0.00010 0.00153 0.00162 0.00161 0.00169 0.00178 0.00177 0.00006 0.00002 -0.00010 -0.00014 0.00223 0.00230 0.00204 0.00190 0.00197 0.00171 0.00002 0.00017 0.00034 0.00049 -0.00096 -0.00114 -0.00101 -0.00095 -0.00112 -0.00099 -0.00071 -0.00089 -0.00076 0.00010 0.00007 -0.00006 -0.00009 0.00007 0.00010 0.00011 0.00014 -0.00015 -0.00018 -0.00011 -0.00015 2.77710 1.86861 2.63260 2.86949 2.60854 2.86402 2.67309 2.90551 2.09133 2.09459 2.66116 2.06565 2.09785 2.09161 2.77253 2.08550 2.08586 2.63802 2.06319 2.67343 2.06709 2.06381 2.32497 2.03615 1.93320 2.11199 2.12607 2.04449 2.08609 2.05425 2.14264 2.00985 1.92665 1.89884 1.87482 1.89254 1.85472 2.11337 2.04228 2.12660 1.87780 1.93476 1.93951 1.93544 1.88323 1.89278 1.96301 1.86894 1.89412 1.92799 1.94117 1.86449 2.11438 2.03483 2.13394 2.08689 2.09602 2.10020 2.07127 2.08309 2.12878 3.17812 3.14893 3.15655 3.13983 2.80924 -1.35501 0.75122 0.02640 -3.09428 3.12878 0.00810 1.24584 -2.91624 -0.90938 -1.85831 0.26280 2.26965 0.00634 -3.12776 3.11017 -0.02394 2.85566 0.72935 -1.29946 -0.30795 -2.43426 1.82010 -0.01588 3.08006 -3.13583 -0.03989 1.13915 -0.97936 -3.04996 -2.98999 1.17469 -0.89590 -0.99230 -3.11081 1.10178 0.00941 3.13825 -3.08430 0.04453 -0.01296 3.13908 3.12071 -0.01043 0.00508 3.13594 -3.12372 0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.004837 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.983918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 6 23 3 7 8 4 5 6 13 14 9 15 16 17 11 18 19 10 20 10 21 22 12 24 1.4697 0.9888 1.3931 1.5184 1.3804 1.5156 1.4146 1.5375 1.1067 1.1084 1.4082 1.0931 1.1101 1.1068 1.4672 1.1036 1.1038 1.396 1.0918 1.4147 1.0939 1.0921 1.2303 1.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 3 3 7 2 2 4 3 3 3 6 6 13 3 3 9 1 1 1 4 4 16 2 2 2 11 11 18 2 2 10 5 5 10 8 8 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 23 7 8 8 4 5 5 6 13 14 13 14 14 9 15 15 4 16 17 16 17 17 11 18 19 18 19 19 10 20 20 10 21 21 9 22 22 110.7619 121.0042 121.8149 117.1452 119.5264 117.7006 122.7618 115.1531 110.3866 108.8055 107.4249 108.4384 106.2515 121.0861 117.0085 121.8515 107.5911 110.8421 111.1237 110.8981 107.9088 108.4476 112.477 107.0855 108.5259 110.4571 111.2217 106.8261 121.1447 116.5867 122.2672 119.5702 120.097 120.3287 118.6756 119.3536 121.968 -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 = -0.0001|-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 A38 A39 A40 7 11 7 11 12 11 12 24 12 1 23 1 -1 -1 -2 182.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.426 180.8489 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 23 23 23 7 7 8 8 3 3 3 8 8 8 3 3 7 7 2 2 2 5 5 5 2 2 4 4 3 3 3 13 13 13 14 14 14 3 3 15 15 2 2 20 20 5 5 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 6 6 6 3 3 3 3 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 4 16 17 4 5 4 5 11 18 19 11 18 19 10 20 10 20 6 13 14 6 13 14 9 15 9 15 1 16 17 1 16 17 1 16 17 10 21 10 21 9 22 9 22 8 22 8 160.8433 -77.75 42.9183 1.5263 -177.2931 179.2894 0.4701 71.2938 -167.181 -52.1961 -106.5702 14.955 129.9399 0.36 -179.2087 178.2054 -1.3633 163.4896 41.6572 -74.5708 -17.7534 -139.5859 104.1862 -0.911 176.4651 -179.6894 -2.3133 65.3234 -56.0483 -174.6918 -171.2593 67.369 -51.2746 -56.8138 -178.1856 63.1709 0.5334 179.8042 -176.7144 2.5564 -0.7465 179.8504 178.7974 -0.6057 0.2994 179.6861 -178.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567167 0.000000 3.206734 1.389797 0.000000 2.514988 2.538286 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-0.91894 0.35822 0.29941 -0.99077 -0.14262 0.53634 0.18374 0.16703 0.09913 0.20582 -0.13236 0.13350 -0.30058 -0.39820 0.39291 0.38474 0.33067 -0.08566 -0.10984 0.46201 -0.93934 0.42063 -0.18046 -0.05294 -0.52346 -0.23623 0.02407 -0.24794 2.53677 1.10544 -0.96334 0.05355 -0.42495 -0.28243 -0.18234 -0.22649 -0.12677 0.38489 0.49882 -1.98812 -0.22304 -0.66499 0.34130 0.02660 0.27193 -0.33531 -0.61224 -1.27936 0.01034 0.33150 0.00175 -0.01408 0.00364 0.27432 -0.01386 -0.46337 0.04649 -0.72548 -1.19496 2.06115 -2.43804 0.72483 -0.53455 0.10677 -0.04750 -0.09364 -0.00470 -0.00025 -0.03054 0.12366 0.02937 -0.00669 -0.01033 -0.12126 0.00521 0.00286 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 C 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 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 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 24 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 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 C 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 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 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|24 H 1S|2S 1.13235 0.85951 0.94604 0.90727 1.24885 1.13989 1.05106 0.45377 0.41603 0.27824 1.15932 0.83089 0.84343 0.71263 1.00739 0.99694 1.04432 0.04956 0.14622 0.33607 1.17450 0.81396 0.77598 0.34795 0.90346 0.86612 0.75370 -0.09066 -0.06502 0.12064 1.17422 0.81415 0.72422 0.66917 0.83210 0.92403 0.94021 0.05989 0.14752 0.24466 1.17437 0.81402 0.75919 0.57778 0.94504 0.90168 0.77530 0.02086 0.10594 0.19612 1.17442 0.81425 0.74195 0.63835 0.94451 0.79907 0.83428 0.21257 0.07775 0.09909 1.17428 0.81420 0.73711 0.70602 0.98490 0.75967 0.91690 0.22494 0.06653 0.11875 1.17442 0.81411 0.77439 0.46331 0.82109 0.95555 0.80177 0.07273 0.10445 0.17970 1.17448 0.81406 0.76946 0.53946 0.92180 0.92896 0.73027 -0.03217 0.13322 0.16811 1.17439 0.81413 0.76000 0.54712 0.96836 0.87828 0.77218 0.12002 -0.03382 0.15709 1.17443 0.81413 0.74849 0.23294 0.82697 0.87118 0.88082 0.12366 0.06084 0.00687 1.17461 0.81401 0.75012 0.60727 0.80559 0.83786 0.87840 0.20906 0.16837 0.17223 0.51078 0.23228 0.50091 0.22066 0.49747 0.17425 0.51328 0.24796 0.51174 0.24144 0.50443 0.23157 0.50329 0.20146 0.50860 0.21344 0.50724 0.20432 0.50538 0.21521 0.48316 0.15336 0.49156 0.20102 -1.6136 -1.4033 -0.5400 2.2056 -41.3807 -54.4556 -60.2573 -5.8622 7.2490 2.4900 10.6505 -2.4244 -8.2261 -5.8622 7.2490 2.4900 -13.1808 -46.5751 6.9600 -19.7248 14.5636 3.9071 13.2973 -14.8283 25.4996 -8.5517 -932.7665 -1282.7403 -218.8530 -47.7318 8.4374 -172.1918 -99.7558 -42.5092 -22.8543 -415.6113 -206.8973 -198.5916 30.6053 14.4186 -0.2570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382950 0.000000 3.022377 1.393089 0.000000 2.426828 2.513703 1.515576 0.000000 2.895528 2.402885 1.414585 2.572619 0.000000 1.469657 3.846483 2.577132 1.537474 2.968195 0.000000 5.201260 1.518433 2.534863 2.922408 3.813636 4.426743 0.000000 5.331441 1.380404 2.423584 3.799001 2.779531 4.987029 2.474628 0.000000 4.213775 2.789455 2.457872 3.863295 1.408199 4.367060 4.306189 2.417753 0.000000 5.291073 2.418161 2.836831 4.351733 2.439428 5.222866 3.780636 1.395961 1.414740 0.000000 5.283867 2.482266 3.169890 3.204707 4.434838 4.714530 1.467166 3.411184 5.038786 4.620119 0.000000 5.694949 3.582894 4.079450 3.908178 5.256921 5.301230 2.696964 4.438255 5.899114 5.550750 1.230322 0.000000 3.369246 2.713370 2.165705 1.106685 3.388363 2.146538 2.647158 4.058824 4.562535 4.836212 3.106856 3.915951 0.000000 2.625816 2.905899 2.146778 1.108434 3.176300 2.161127 3.053589 4.181309 4.400793 4.813787 2.798107 3.181806 1.771994 0.000000 2.126420 3.378452 2.144840 2.748001 1.093105 2.560435 4.674578 3.870972 2.191472 3.443407 5.159353 5.863198 3.678918 3.321859 0.000000 2.133818 4.060822 2.830649 2.194037 2.981656 1.110110 4.772596 5.064519 4.264753 5.171501 5.349922 6.099442 2.545057 3.094843 2.552300 0.000000 2.134802 4.636569 3.496999 2.153008 4.056465 1.106823 4.924091 5.879986 5.457369 6.248011 5.056711 5.507474 2.390280 2.486174 3.647682 1.798614 0.000000 6.231299 2.123265 3.398517 3.984865 4.521582 5.459958 1.103606 2.496198 4.724930 3.889023 2.121873 3.239348 3.653855 4.150918 5.484250 5.702941 5.981731 0.000000 5.157913 2.142212 2.771329 2.742581 4.121867 4.117981 1.103797 3.240316 4.807264 4.453845 2.131514 3.260151 2.071936 3.067186 4.854979 4.365718 4.458630 1.772441 0.000000 6.343332 2.108681 3.382872 4.622101 3.869681 5.920639 2.589237 1.091789 3.427460 2.183584 3.497601 4.496187 4.714467 4.914813 4.960033 6.017029 6.739726 2.141503 3.431123 0.000000 4.621097 3.883254 3.446272 4.744105 2.173579 4.994298 5.399797 3.414273 1.093860 2.181948 6.094366 6.898913 5.505951 5.275599 2.533994 4.803442 6.100340 5.794891 5.884466 4.346425 0.000000 6.301844 3.398316 3.928465 5.442855 3.442776 6.293145 4.627606 2.153161 2.197787 1.092120 5.455649 6.349158 5.899819 5.880175 4.370583 6.193892 7.329553 4.531645 5.348533 2.514371 2.545383 0.000000 0.988821 5.357769 3.989220 3.283809 3.780174 2.041558 6.136169 6.302452 5.047394 6.201569 6.181681 6.522376 4.113011 3.439776 2.880678 2.535956 2.333861 7.179078 6.018656 7.322749 5.325816 7.186944 0.000000 6.241193 4.602172 4.993603 4.710610 6.094367 5.983973 3.774151 5.407529 6.749466 6.449160 2.307792 1.077487 4.778993 3.829567 6.611945 6.876024 6.088475 4.267149 4.295540 5.447168 7.698816 7.213128 6.993980 0.000000 1.0096848 0.8445146 0.5164960 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4439 LenP2D= 15544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.039090916050 -516.547722204824 0.491368711227 -516.959253764212 -0.411531559388 -517.180821292520 -0.221567528308 -517.222666891084 -0.041845598564 -517.228192878028 -0.005525986944 -517.231166493879 -0.002973615851 -517.231392523486 -0.000226029608 -517.231450595442 -0.000058071956 -517.231457215941 -0.000006620499 -517.231460502397 -0.000003286456 -517.231416152513 0.000044349884 -517.231416235767 -0.000000083254 -517.231416342025 -0.000000106257 -517.231416371093 -0.000000029068 -517.231416375449 -0.000000004356 -517.231416376049 -0.000000000601 -517.231416376128 -0.000000000079 -517.231416376151 -0.000000000022 -517.231416376 19 5.146258418940e+02 -2.506167802816e+03 8.158612990316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.34837318e-01 -5.52114873e-01 -2.12443393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002542317 -0.000417408 0.000758208 -0.000056062 -0.000270988 0.000356999 0.000161772 0.000750525 -0.000020269 -0.000469817 0.000417846 0.000878982 0.000006649 0.000143957 -0.000296588 -0.000170496 0.000581091 -0.000195924 -0.000092088 0.000034052 -0.000096615 -0.000090832 -0.000261175 0.000621123 -0.000016650 -0.000043426 0.000025548 -0.000005507 0.000015213 -0.000001306 -0.003545109 0.006405338 -0.007751246 0.003334876 -0.006611178 0.007915549 -0.000862666 0.000475069 -0.001320048 0.000977866 -0.001248266 -0.000409016 0.000017750 0.000007749 -0.000055851 0.001167599 -0.000781120 -0.001047301 0.000447272 -0.000185475 0.001729219 0.000163729 0.000188167 -0.000350129 0.000252792 -0.000017044 0.000321846 0.000007479 -0.000005091 -0.000000564 0.000008112 0.000023765 -0.000061768 -0.000008598 -0.000023010 0.000034558 0.001389818 0.000673161 -0.000852807 -0.000075572 0.000148248 -0.000182601 0.007915549 0.001887679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.235120576994 -517.235174405713 -0.000053828719 -517.235174513569 -0.000000107857 -517.235165174242 0.000009339328 -517.235164856066 0.000000318176 -517.235165350248 -0.000000494183 -517.235165373680 -0.000000023431 -517.235165412249 -0.000000038570 -517.235165413648 -0.000000001399 -517.235165413717 -0.000000000069 -517.235165413711 0.000000000006 -517.235165414 11 5.146027719657e+02 -2.510702996256e+03 8.182754508728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.891076 -14.265234 -10.143295 -10.134091 -10.131982 -10.093336 -10.088909 -10.086492 -10.078746 -10.064587 -10.058731 -10.053120 -1.098982 -1.058288 -0.931150 -0.906814 -0.866475 -0.833194 -0.800800 -0.770550 -0.742295 -0.702154 -0.660549 -0.632994 -0.631609 -0.602561 -0.597522 -0.590790 -0.577173 -0.570618 -0.551186 -0.538372 -0.521594 -0.505521 -0.498074 -0.489306 -0.478180 -0.440739 -0.418263 -0.404674 -0.391655 -0.383505 -0.352770 -0.256402 -0.220766 -0.160839 -0.135543 -0.098450 -0.087726 -0.075477 -0.056225 -0.049712 -0.039946 -0.029600 -0.020874 -0.011057 -0.010149 -0.002635 0.000799 0.007998 0.021989 0.037746 0.040013 0.053081 0.058445 0.077971 0.081034 0.090776 0.097265 0.113238 0.124288 0.128068 0.135628 0.140061 0.158785 0.166335 0.168762 0.188430 0.189115 0.202988 0.214500 0.216849 0.225500 0.229468 0.235769 0.241857 0.254964 0.281461 0.291850 0.296930 0.319819 0.327358 0.350571 0.391902 0.393000 0.398995 0.414237 0.430598 0.444390 0.468248 0.484833 0.533391 0.541580 0.562001 0.659152 0.677681 0.701313 0.718186 0.740336 0.752793 0.758122 0.791943 0.793545 0.820043 0.831414 0.833653 0.852044 0.882096 0.905012 0.945074 0.971959 0.979951 1.014822 1.050650 1.063448 1.129816 1.164633 1.204519 1.258850 1.303352 1.348632 1.516455 22.144064 22.239157 22.311297 22.376139 22.407361 22.435998 22.465427 22.520796 22.569380 22.612324 31.294389 41.341673 29.119113 22.045470 15.956653 15.957685 15.954971 15.955027 15.954490 15.959821 15.953012 15.955158 15.951455 15.956918 1.892213 2.536333 1.558595 1.631399 1.701919 1.602593 1.773942 1.573214 1.635848 1.555248 1.385790 1.258104 1.329434 1.322965 1.522077 1.246169 1.263572 1.179784 1.214695 1.288674 1.276978 1.429095 1.362889 1.408815 1.355326 1.336206 1.745262 1.606453 1.216158 1.171507 2.200355 1.681090 1.472935 1.595813 1.311982 1.771554 1.517198 1.524428 1.303141 1.659332 1.654650 1.431352 1.521227 1.291935 1.340223 1.292947 1.127486 1.228409 1.578015 1.590765 1.185477 1.440720 1.422874 1.172512 1.324374 1.454908 1.423468 1.982284 1.430431 1.306849 1.351791 1.399522 1.658413 1.441544 1.588896 1.753506 2.043903 1.468857 1.743929 1.677908 1.679069 1.968237 1.717201 1.858440 1.587904 1.554580 1.648163 2.172863 1.795853 2.191667 1.717787 2.170725 1.882053 2.109276 2.314213 1.726026 2.580064 2.204008 1.598743 2.286125 2.219942 2.284618 2.704172 2.681708 3.296675 3.134705 3.089035 2.970129 2.803968 2.927653 2.925609 2.968089 3.032988 2.827453 3.018196 2.810012 2.492290 2.887791 2.652118 2.640876 2.748222 2.638259 2.649294 2.922834 2.862428 3.473632 2.951523 3.451499 3.131211 4.572993 57.399158 57.378676 57.407896 57.406176 57.396721 57.382850 57.398034 57.382305 57.386908 57.440558 80.071146 105.853164 5.146027719657D+02 PT3118.500S 2017-12-11T23:18:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C H H H H H H H H H H H H -0.433014 -0.126757 0.399376 -0.530184 -0.270299 -0.336243 -0.503293 -0.161515 -0.147643 -0.157755 0.259664 -0.417522 0.256936 0.278428 0.328282 0.238759 0.246823 0.264005 0.295244 0.277962 0.288445 0.279403 0.363477 0.307420 1.00000 -10.09334 -10.08891 -10.08649 -10.07875 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1.20452 1.25885 1.30335 1.34863 1.51645 22.14406 22.23916 22.31130 22.37614 22.40736 22.43600 22.46543 22.52080 22.56938 22.61232 31.29439 41.34167 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 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 -18.89108 -14.26523 -10.14330 -10.13409 -10.13198 -10.09334 -10.08891 -10.08649 -10.07875 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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 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 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 24 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 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 C 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 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 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|24 H 1S|2S 1.13233 0.85956 0.94031 0.92010 1.16801 1.20650 1.06982 0.41502 0.41694 0.34472 1.15932 0.83089 0.84312 0.71084 1.00644 0.99421 1.04908 0.03616 0.13520 0.35590 1.17451 0.81396 0.77757 0.33819 0.90107 0.86500 0.75283 -0.09006 -0.04968 0.14615 1.17420 0.81415 0.72567 0.64276 0.83338 0.91948 0.95040 0.05068 0.11503 0.20382 1.17438 0.81398 0.76046 0.58235 0.95236 0.90907 0.76002 0.00605 0.12718 0.18863 1.17440 0.81423 0.74015 0.65141 0.94164 0.87048 0.77132 0.19090 0.13610 0.06844 1.17427 0.81420 0.73736 0.70890 0.98600 0.75673 0.92012 0.20759 0.05726 0.11943 1.17442 0.81411 0.77439 0.46509 0.82560 0.96712 0.78652 0.06677 0.10111 0.18319 1.17448 0.81404 0.76862 0.54286 0.92717 0.93655 0.71758 -0.03475 0.12474 0.18458 1.17438 0.81413 0.75969 0.54776 0.97376 0.88434 0.76157 0.11885 -0.04818 0.17182 1.17444 0.81416 0.74869 0.23639 0.82653 0.86471 0.88253 0.12899 0.07571 -0.00130 1.17462 0.81402 0.75087 0.60593 0.80568 0.82533 0.88551 0.21033 0.17062 0.16825 0.50767 0.26387 0.49819 0.19914 0.49776 0.17107 0.51179 0.27264 0.51262 0.24664 0.50426 0.22844 0.50397 0.21148 0.50867 0.21300 0.50766 0.20678 0.50564 0.21596 0.47966 0.13725 0.49149 0.20102 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 O N C C C C C C C C C C H H H H H H H H H H H H -0.473317 -0.121168 0.370453 -0.429562 -0.274470 -0.359068 -0.481865 -0.158322 -0.155867 -0.158120 0.249140 -0.411160 0.228465 0.302671 0.331169 0.215564 0.240733 0.267301 0.284548 0.278331 0.285558 0.278399 0.383090 0.307498 1.00000 -3.41006665e-01 1.64489300e-01 -6.99002054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8668 0.4181 -1.7767 2.0206 -37.2685 -44.6961 -64.5674 2.4467 3.5274 1.6830 11.5755 4.1479 -15.7234 2.4467 3.5274 1.6830 3.8142 -1.1053 -1.8825 13.5819 40.0505 0.8090 7.8697 -19.4173 27.9137 -8.1421 -868.3272 -1136.3368 -245.0261 49.4833 -24.3441 -45.1298 -82.8136 -71.4444 -40.0245 -306.3663 -233.3394 -193.5931 37.6455 28.6426 -8.1308 0 -517.2351654 9.429E-9 2.222E-5 8.6060842,3.0838868,-11.689971,1.8190547,2.6225597,1.2512344 C01 [X(C10H12N1O1)] -0.4158491 0.0657229 -0.7427014 @ -0.000004355 -0.000026094 -0.000047333 -0.000030460 0.000004493 0.000000904 0.000012029 0.000029337 0.000006438 -0.000019358 -0.000063032 -0.000033340 0.000037067 -0.000048841 0.000023942 0.000013509 0.000073204 0.000082576 0.000004159 -0.000031826 -0.000009553 0.000031557 -0.000027450 0.000004239 -0.000033115 -0.000002719 -0.000006023 0.000004491 0.000027858 0.000004785 -0.000015362 -0.000009765 0.000001590 -0.000009444 0.000000194 0.000005491 -0.000003007 0.000012157 -0.000002651 -0.000016379 0.000029432 0.000002592 0.000013954 0.000013712 -0.000014296 -0.000001926 0.000001242 -0.000013838 0.000002322 -0.000013122 -0.000003544 -0.000000678 0.000010728 -0.000000278 0.000002162 0.000008314 -0.000001971 -0.000004559 0.000002145 -0.000001954 0.000009351 0.000002255 0.000004369 -0.000000829 -0.000007634 0.000008529 -0.000004326 0.000010796 -0.000002543 0.000013196 0.000004615 -0.000008131 150.11309999999997 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202868 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 1 1 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26709.inp" -scrdir="/scratch/" chk=000202868-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 000202868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000037 0.021853 0.005054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.786757e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.5896143486 144 336 144 43 43 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 24 24 24 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382950 0.000000 3.022376 1.393089 0.000000 2.426828 2.513703 1.515576 0.000000 2.895528 2.402886 1.414585 2.572620 0.000000 1.469657 3.846483 2.577132 1.537473 2.968195 0.000000 5.201260 1.518432 2.534863 2.922408 3.813636 4.426742 0.000000 5.331441 1.380404 2.423585 3.799001 2.779531 4.987029 2.474629 0.000000 4.213775 2.789456 2.457872 3.863295 1.408199 4.367060 4.306189 2.417753 0.000000 5.291073 2.418161 2.836831 4.351733 2.439428 5.222866 3.780636 1.395960 1.414741 0.000000 5.283866 2.482266 3.169889 3.204707 4.434838 4.714529 1.467166 3.411185 5.038786 4.620119 0.000000 5.694949 3.582894 4.079450 3.908178 5.256921 5.301230 2.696964 4.438255 5.899114 5.550749 1.230322 0.000000 3.369246 2.713370 2.165705 1.106684 3.388363 2.146538 2.647157 4.058824 4.562535 4.836211 3.106856 3.915951 0.000000 2.625816 2.905899 2.146779 1.108435 3.176301 2.161127 3.053588 4.181310 4.400793 4.813787 2.798107 3.181806 1.771995 0.000000 2.126420 3.378453 2.144840 2.748001 1.093106 2.560435 4.674577 3.870972 2.191472 3.443407 5.159353 5.863198 3.678919 3.321859 0.000000 2.133817 4.060822 2.830649 2.194037 2.981655 1.110110 4.772595 5.064519 4.264752 5.171500 5.349922 6.099443 2.545058 3.094843 2.552299 0.000000 2.134802 4.636570 3.496999 2.153008 4.056466 1.106823 4.924090 5.879986 5.457368 6.248011 5.056710 5.507474 2.390280 2.486174 3.647682 1.798614 0.000000 6.231298 2.123265 3.398518 3.984865 4.521582 5.459958 1.103607 2.496198 4.724931 3.889023 2.121873 3.239348 3.653855 4.150918 5.484250 5.702941 5.981731 0.000000 5.157913 2.142212 2.771330 2.742581 4.121867 4.117981 1.103797 3.240316 4.807264 4.453844 2.131514 3.260151 2.071936 3.067186 4.854980 4.365719 4.458630 1.772441 0.000000 6.343332 2.108680 3.382872 4.622101 3.869681 5.920639 2.589237 1.091789 3.427460 2.183584 3.497601 4.496186 4.714466 4.914812 4.960033 6.017029 6.739726 2.141503 3.431122 0.000000 4.621097 3.883255 3.446273 4.744106 2.173579 4.994299 5.399798 3.414274 1.093860 2.181949 6.094367 6.898914 5.505951 5.275600 2.533994 4.803442 6.100341 5.794892 5.884467 4.346426 0.000000 6.301844 3.398317 3.928465 5.442856 3.442776 6.293146 4.627606 2.153161 2.197788 1.092120 5.455650 6.349159 5.899820 5.880176 4.370583 6.193892 7.329553 4.531646 5.348533 2.514372 2.545384 0.000000 0.988822 5.357769 3.989220 3.283809 3.780174 2.041558 6.136169 6.302452 5.047394 6.201569 6.181681 6.522376 4.113012 3.439776 2.880678 2.535956 2.333861 7.179078 6.018657 7.322749 5.325816 7.186945 0.000000 6.241193 4.602172 4.993603 4.710610 6.094367 5.983972 3.774151 5.407530 6.749466 6.449160 2.307792 1.077487 4.778993 3.829566 6.611945 6.876024 6.088475 4.267149 4.295541 5.447168 7.698817 7.213129 6.993980 0.000000 C10H12NO(1+) 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,10,5,4,7,8,6,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,8.3,10.3/rA:24ONC3CC3CCC3C3C3C2C2HHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s8s9;s7;s11;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0096848 0.8445147 0.5164960 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= 4656 NPrTT= 23724 LenC2= 4439 LenP2D= 15544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.042712155585 -516.527160256532 0.515551899053 -516.946433365940 -0.419273109407 -517.190315879788 -0.243882513848 -517.223707089047 -0.033391209259 -517.232042668115 -0.008335579068 -517.234883849984 -0.002841181869 -517.235125412034 -0.000241562049 -517.235187214076 -0.000061802042 -517.235202658261 -0.000015444185 -517.235207206560 -0.000004548299 -517.235193162011 0.000014044549 -517.235193255071 -0.000000093061 -517.235193340525 -0.000000085454 -517.235193372561 -0.000000032036 -517.235193376743 -0.000000004182 -517.235193377598 -0.000000000855 -517.235193377627 -0.000000000029 -517.235193377650 -0.000000000023 -517.235193378 19 5.146026492403e+02 -2.510702851563e+03 8.182753945961e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033387. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 2.33D+02 7.23D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 5.98D+01 1.55D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 3.65D-01 6.46D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 5.41D-05 1.03D-03. 42 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 7.83D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 5.25D-13 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.406 0.393 131.568 1.668 -1.127 74.671 204.670 -0.785 241.643 10.079 -6.070 139.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847S 2017-12-11T23:21:41.000+01:00 -18.89109 -14.26525 -10.14330 -10.13408 -10.13199 -10.09333 -10.08891 -10.08650 -10.07874 -10.06459 -10.05873 -10.05311 -1.09899 -1.05829 -0.93115 -0.90682 -0.86647 -0.83320 -0.80080 -0.77055 -0.74230 -0.70216 -0.66055 -0.63299 -0.63161 -0.60256 -0.59753 -0.59079 -0.57717 -0.57062 -0.55118 -0.53837 -0.52160 -0.50552 -0.49807 -0.48931 -0.47818 -0.44074 -0.41827 -0.40468 -0.39165 -0.38350 -0.35277 -0.25640 -0.22077 -0.16083 -0.13553 -0.09845 -0.08774 -0.07548 -0.05622 -0.04971 -0.03995 -0.02960 -0.02087 -0.01105 -0.01014 -0.00264 0.00080 0.00800 0.02199 0.03775 0.04001 0.05308 0.05844 0.07796 0.08104 0.09078 0.09728 0.11324 0.12429 0.12811 0.13565 0.14007 0.15877 0.16636 0.16876 0.18843 0.18913 0.20299 0.21452 0.21685 0.22543 0.22947 0.23577 0.24184 0.25497 0.28145 0.29187 0.29692 0.31984 0.32733 0.35060 0.39188 0.39300 0.39899 0.41419 0.43058 0.44437 0.46818 0.48479 0.53342 0.54158 0.56199 0.65915 0.67771 0.70131 0.71818 0.74033 0.75280 0.75813 0.79194 0.79355 0.82005 0.83141 0.83374 0.85203 0.88209 0.90501 0.94513 0.97197 0.97995 1.01482 1.05067 1.06345 1.12982 1.16465 1.20452 1.25885 1.30335 1.34863 1.51646 22.14407 22.23916 22.31130 22.37614 22.40736 22.43601 22.46543 22.52079 22.56938 22.61233 31.29437 41.34166 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 O N C C C C C C C C C C H H H H H H H H H H H H -0.473301 -0.121197 0.370425 -0.429636 -0.274531 -0.359081 -0.481706 -0.158318 -0.155827 -0.158157 0.249093 -0.411134 0.228488 0.302715 0.331188 0.215570 0.240735 0.267270 0.284530 0.278341 0.285544 0.278394 0.383093 0.307503 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.090208 -0.121197 0.370425 0.101567 0.056657 0.097224 0.070094 0.120023 0.129717 0.120237 0.249093 -0.103632 1.00000 -2.89620520e-01 4.47667800e-01 -6.66904378e-01 1.17405665e+02 3.92930828e-01 1.31567961e+02 1.66784533e+00 -1.12652195e+00 7.46710203e+01 -9.3797 -4.9238 -2.2477 -0.0003 0.0004 0.0005 30.3301 50.9888 85.9788 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 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 29.9166 50.9612 85.9779 134.6034 171.6939 208.0739 248.1467 269.7604 305.2795 317.1999 373.8810 390.1007 442.5583 467.3964 506.6586 574.1126 618.2474 677.4526 703.5065 720.2308 748.2561 779.2642 814.9906 845.6900 906.2027 948.2267 955.6191 963.7477 977.5463 1019.5681 1025.4878 1061.2652 1068.7740 1100.8645 1143.4236 1180.1657 1193.4153 1209.0243 1211.6273 1226.7234 1276.8113 1319.1100 1325.6865 1359.0621 1366.0305 1413.7137 1416.9424 1441.5298 1471.3278 1485.1274 1502.1993 1567.6826 1625.4584 2160.2152 2968.7616 2988.7359 3025.4035 3037.4509 3045.2193 3077.7859 3163.3391 3178.1335 3189.0136 3206.2403 3406.8669 3596.1044 3.4191 4.1746 4.2782 3.3563 4.3391 3.0118 3.8337 3.3189 1.6959 1.6058 4.8113 2.4499 2.9877 2.8504 3.4914 3.6347 5.4249 1.2273 3.3208 1.2832 3.1975 1.6045 3.7263 2.3698 1.3898 1.8215 1.9634 3.5111 1.4541 2.8690 1.4500 2.3584 2.4571 2.5811 2.6993 1.1319 1.1820 1.1242 1.1350 1.9622 1.1748 1.6657 1.3423 2.2991 1.5381 1.3095 1.2737 1.6431 1.2299 1.0878 1.8304 6.3397 5.5401 5.8853 1.0611 1.0614 1.0599 1.1020 1.0984 1.1035 1.0933 1.0943 1.0935 1.1018 1.1652 1.0672 0.0018 0.0064 0.0186 0.0358 0.0754 0.0768 0.1391 0.1423 0.0931 0.0952 0.3963 0.2197 0.3448 0.3669 0.5281 0.7059 1.2217 0.3319 0.9683 0.3922 1.0548 0.5741 1.4582 0.9986 0.6724 0.9649 1.0564 1.9214 0.8187 1.7572 0.8984 1.5650 1.6537 1.8430 2.0793 0.9288 0.9918 0.9682 0.9817 1.7397 1.1284 1.7077 1.3899 2.5020 1.6910 1.5420 1.5066 2.0117 1.5687 1.4136 2.4336 9.1799 8.6242 16.1813 5.5101 5.5859 5.7159 5.9902 6.0015 6.1590 6.4461 6.5121 6.5520 6.6734 7.9681 8.1310 0.4454 0.2220 0.5305 8.6051 12.3805 7.0797 0.4317 7.7139 81.3043 71.5195 7.0001 7.9851 13.3666 6.2414 4.9491 4.3020 10.1038 58.4925 13.7358 39.9100 17.2595 60.6046 34.0640 12.4117 0.8208 0.8185 4.1778 5.5249 0.5551 58.9261 7.8016 9.3157 2.6485 6.1656 51.7100 8.4281 20.6113 1.8000 5.7999 0.4908 25.5610 3.8917 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