Gaussian 09 GINC-KIMIK2023 CBGUSER 000099464 EM64L-G09RevD.01 28-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 146.07979999999998 0 1 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15333.inp" -scrdir="/scratch/" chk=000099464.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 7 9 6 23 9 11 5 21 22 6 8 12 7 13 10 14 9 15 16 17 18 19 20 24 25 26 1.4298 1.4279 1.4248 0.9718 1.4241 1.4201 1.4641 1.0194 1.0195 1.5353 1.5319 1.097 1.5354 1.0984 1.5264 1.0974 1.5273 1.0968 1.0982 1.0966 1.0957 1.0955 1.0936 1.0937 1.0937 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 6 9 5 5 21 4 4 4 6 6 8 2 2 2 5 5 7 1 1 1 6 6 10 5 5 5 9 9 15 1 1 1 3 3 8 7 7 7 18 18 19 3 3 3 24 24 25 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 23 11 21 22 22 6 8 12 8 12 12 5 7 13 7 13 13 6 10 14 10 14 14 9 15 16 15 16 16 3 8 17 8 17 17 18 19 20 19 20 20 24 25 26 25 26 26 113.675 107.8304 111.4288 109.6426 109.8912 106.0518 110.811 109.4093 107.3067 110.0866 109.2243 109.959 110.051 108.5495 108.5567 110.407 109.3166 109.9314 111.0173 107.291 109.5697 111.5982 110.05 107.1964 111.1939 109.854 109.2891 110.0177 108.4878 107.9241 112.6844 110.5755 107.3309 109.7862 108.176 108.1276 110.1877 110.9307 112.0531 106.5689 108.1112 108.7955 108.0305 111.543 110.7934 107.9354 108.2411 110.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 7 7 7 23 23 23 11 11 11 9 9 9 21 21 21 22 22 22 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 9 9 9 6 6 6 9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 6 10 14 3 8 17 5 7 13 1 8 17 24 25 26 6 8 12 6 8 12 2 7 13 2 7 13 2 7 13 9 15 16 9 15 16 9 15 16 1 10 14 1 10 14 1 10 14 18 19 20 18 19 20 18 19 20 1 3 17 1 3 17 1 3 17 -59.8531 177.966 61.9077 -63.6178 59.6671 177.3955 -164.9314 74.1383 -45.3298 -56.279 179.9979 62.2143 -175.1154 66.4161 -56.7091 176.9038 55.3386 -63.9273 60.7131 -60.8521 179.882 67.398 -172.7929 -51.7403 -171.4357 -51.6265 69.4261 -50.6094 69.1997 -169.7477 174.1117 -63.8586 54.3733 52.1106 174.1403 -67.6278 -68.2736 53.756 171.9879 175.6089 -64.7505 54.1292 54.8984 174.539 -66.5813 -65.7875 53.8531 172.7328 -54.1503 63.6201 -174.5684 -175.9687 -58.1983 63.6132 63.4669 -178.7627 -56.9512 -55.1767 69.7708 -172.4155 -177.1112 -52.1638 65.6499 65.0371 -170.0154 -52.2017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4513 LenP2D= 15795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.86D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00387 0.00409 0.00523 0.00633 0.01111 0.01355 0.01694 0.01794 0.02700 0.03072 0.04277 0.04420 0.04674 0.05136 0.05217 0.05357 0.05651 0.05772 0.05811 0.06205 0.07092 0.07192 0.07834 0.08179 0.08682 0.09198 0.10201 0.10663 0.10892 0.13868 0.14229 0.15700 0.15972 0.15988 0.16014 0.16022 0.16072 0.16307 0.16484 0.17002 0.17693 0.19375 0.20361 0.20531 0.25745 0.27608 0.27957 0.28816 0.29887 0.30681 0.32610 0.33828 0.33962 0.34050 0.34106 0.34152 0.34193 0.34234 0.34292 0.34355 0.34410 0.34685 0.36977 0.38418 0.39596 0.41200 0.42045 0.43838 0.44446 0.52741 0.68056 RFO step: Lambda=-3.58563954D-07. 1 2 3 0.00130851 0.00000161 0.00000000 0.00000162 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.82786 2.76705 2.75868 1.89455 2.75944 2.77714 2.80275 1.94170 1.93625 2.92426 2.92317 2.09033 2.91052 2.11011 2.88224 2.09643 2.90813 2.08781 2.09320 2.09628 2.08577 2.08756 2.08443 2.08042 2.08952 2.09708 1.99159 1.80585 1.97311 1.98501 1.99833 1.94703 1.87974 2.03429 1.86649 1.90775 1.87270 1.89650 1.90697 1.90475 1.92758 1.93001 1.89917 1.89545 1.90099 1.85765 1.90089 1.98050 1.88720 1.93514 1.92164 1.93716 1.91865 1.90241 1.89103 1.89205 1.95916 1.96355 1.80032 1.85491 1.92490 1.96338 1.93276 1.92748 1.90852 1.89128 1.90623 1.89706 1.84831 1.94060 1.93443 1.92340 1.91417 1.90253 -0.98926 -3.13065 1.06530 -1.12509 0.96622 3.08627 -0.61854 -2.73081 1.46990 -1.08979 3.03990 0.90712 3.12873 1.03948 -1.07963 1.30926 -0.84090 -2.96582 -2.70684 1.42619 -0.69873 0.93773 3.03456 -1.16815 -3.11978 -1.02295 1.05752 -1.06626 1.03057 3.11105 3.09651 -1.07864 1.01446 0.96091 3.06894 -1.12115 -1.07761 1.03043 3.12353 3.10979 -1.10773 1.04658 1.01163 3.07730 -1.05158 -1.07110 0.99457 -3.13430 -1.08316 1.01190 3.09865 3.10951 -1.07862 1.00813 0.98167 3.07672 -1.11971 -0.93497 1.21577 -2.95923 -3.06374 -0.91300 1.19518 1.16384 -2.96860 -0.86043 -0.00018 -0.00003 -0.00008 0.00030 0.00000 -0.00003 0.00010 0.00010 0.00009 0.00000 0.00003 0.00000 0.00007 0.00005 0.00001 0.00006 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00000 0.00003 0.00006 0.00001 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00015 0.00001 0.00018 -0.00009 0.00002 -0.00034 -0.00004 -0.00004 0.00000 0.00040 0.00000 -0.00003 0.00008 0.00004 0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00023 0.00013 0.00029 -0.00004 0.00028 0.00029 -0.00004 0.00018 -0.00039 0.00040 -0.00037 0.00002 0.00025 -0.00007 -0.00012 0.00006 -0.00015 0.00015 -0.00003 -0.00011 0.00009 -0.00003 -0.00007 0.00005 0.00020 -0.00015 -0.00002 -0.00005 -0.00003 -0.00005 0.00009 -0.00008 0.00000 0.00008 -0.00004 -0.00006 -0.00006 0.00004 0.00003 0.00002 0.00003 -0.00006 -0.00009 0.00006 0.00006 0.00002 0.00001 0.00026 0.00009 0.00024 -0.00053 -0.00050 -0.00056 -0.00037 -0.00039 -0.00032 0.00080 0.00072 0.00073 0.00022 0.00024 0.00025 0.00159 0.00190 0.00227 0.00223 0.00255 0.00292 -0.00064 -0.00039 -0.00061 -0.00076 -0.00051 -0.00072 -0.00119 -0.00094 -0.00115 0.00043 0.00057 0.00055 0.00040 0.00053 0.00051 0.00034 0.00048 0.00046 0.00053 0.00064 0.00059 0.00042 0.00053 0.00049 0.00050 0.00062 0.00057 0.00005 0.00000 0.00003 -0.00016 -0.00021 -0.00018 -0.00013 -0.00018 -0.00015 0.00003 0.00003 0.00010 -0.00023 -0.00023 -0.00016 -0.00015 -0.00015 -0.00008 -0.00034 -0.00005 -0.00023 0.00035 -0.00006 -0.00008 0.00023 0.00004 0.00002 -0.00007 -0.00004 -0.00002 0.00011 0.00004 0.00000 0.00007 0.00001 -0.00004 0.00003 0.00005 -0.00001 0.00001 0.00004 -0.00002 0.00002 0.00007 0.00009 -0.00008 -0.00005 0.00025 0.00017 0.00012 -0.00050 0.00020 0.00023 -0.00006 -0.00012 0.00024 -0.00023 0.00024 0.00043 -0.00006 -0.00032 -0.00006 -0.00016 0.00016 0.00027 -0.00026 0.00002 -0.00001 -0.00020 -0.00009 0.00005 0.00000 0.00010 0.00015 -0.00010 -0.00007 0.00005 -0.00010 0.00006 0.00017 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00006 0.00012 0.00004 0.00011 0.00006 -0.00027 -0.00012 0.00019 -0.00003 0.00050 0.00024 0.00044 -0.00087 -0.00081 -0.00115 -0.00003 0.00019 0.00001 0.00218 0.00201 0.00224 0.00033 0.00068 0.00006 0.00092 0.00127 0.00065 -0.00028 -0.00017 -0.00047 -0.00042 -0.00030 -0.00061 -0.00024 -0.00012 -0.00043 -0.00029 -0.00048 -0.00032 0.00029 0.00009 0.00026 0.00033 0.00014 0.00030 -0.00003 -0.00010 -0.00028 0.00013 0.00006 -0.00011 0.00059 0.00052 0.00035 -0.00025 -0.00023 -0.00026 -0.00001 0.00002 -0.00001 0.00016 0.00018 0.00015 -0.00019 -0.00043 -0.00032 0.00005 -0.00019 -0.00008 -0.00019 -0.00043 -0.00032 -0.00040 0.00011 -0.00023 0.00053 -0.00016 -0.00006 -0.00011 0.00000 -0.00002 -0.00007 0.00036 -0.00002 0.00008 0.00012 0.00005 0.00013 -0.00008 -0.00003 0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00031 0.00008 0.00054 0.00013 0.00041 -0.00022 0.00016 0.00040 -0.00045 0.00028 -0.00013 -0.00021 0.00049 0.00036 -0.00017 -0.00026 -0.00020 -0.00002 0.00012 0.00016 -0.00016 -0.00001 -0.00008 -0.00015 0.00011 -0.00010 -0.00002 0.00005 0.00012 -0.00015 0.00002 -0.00003 -0.00011 0.00014 0.00013 -0.00005 -0.00008 0.00004 0.00005 0.00003 0.00002 -0.00011 0.00003 0.00010 0.00017 0.00009 -0.00026 0.00014 0.00027 0.00021 -0.00003 -0.00026 -0.00012 -0.00124 -0.00120 -0.00147 0.00077 0.00091 0.00074 0.00240 0.00225 0.00249 0.00192 0.00258 0.00233 0.00315 0.00382 0.00357 -0.00093 -0.00056 -0.00108 -0.00118 -0.00082 -0.00133 -0.00142 -0.00106 -0.00157 0.00014 0.00008 0.00023 0.00068 0.00062 0.00077 0.00068 0.00062 0.00077 0.00050 0.00054 0.00032 0.00055 0.00059 0.00037 0.00110 0.00114 0.00092 -0.00020 -0.00022 -0.00023 -0.00017 -0.00019 -0.00019 0.00002 0.00000 0.00000 -0.00016 -0.00040 -0.00022 -0.00018 -0.00042 -0.00024 -0.00034 -0.00058 -0.00040 2.82746 2.76715 2.75845 1.89508 2.75928 2.77708 2.80264 1.94170 1.93623 2.92419 2.92353 2.09031 2.91060 2.11022 2.88228 2.09655 2.90806 2.08778 2.09324 2.09632 2.08577 2.08757 2.08444 2.08039 2.08951 2.09711 1.99165 1.80555 1.97319 1.98555 1.99845 1.94744 1.87952 2.03445 1.86689 1.90729 1.87298 1.89637 1.90676 1.90524 1.92793 1.92983 1.89891 1.89525 1.90097 1.85777 1.90105 1.98034 1.88719 1.93506 1.92150 1.93727 1.91855 1.90239 1.89108 1.89217 1.95901 1.96357 1.80029 1.85481 1.92504 1.96350 1.93271 1.92739 1.90856 1.89133 1.90626 1.89708 1.84820 1.94063 1.93453 1.92356 1.91426 1.90227 -0.98912 -3.13037 1.06552 -1.12512 0.96596 3.08615 -0.61978 -2.73201 1.46843 -1.08901 3.04082 0.90786 3.13113 1.04173 -1.07714 1.31118 -0.83832 -2.96349 -2.70368 1.43000 -0.69516 0.93681 3.03400 -1.16922 -3.12096 -1.02377 1.05619 -1.06768 1.02951 3.10947 3.09665 -1.07856 1.01469 0.96159 3.06956 -1.12037 -1.07693 1.03104 3.12429 3.11028 -1.10719 1.04690 1.01218 3.07789 -1.05120 -1.07000 0.99571 -3.13338 -1.08336 1.01167 3.09842 3.10934 -1.07881 1.00794 0.98169 3.07672 -1.11971 -0.93513 1.21537 -2.95945 -3.06392 -0.91342 1.19494 1.16350 -2.96919 -0.86082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000039 0.006298 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.382197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 7 9 6 23 9 11 5 21 22 6 8 12 7 13 10 14 9 15 16 17 18 19 20 24 25 26 1.4964 1.4643 1.4598 1.0026 1.4602 1.4696 1.4832 1.0275 1.0246 1.5475 1.5469 1.1062 1.5402 1.1166 1.5252 1.1094 1.5389 1.1048 1.1077 1.1093 1.1037 1.1047 1.103 1.1009 1.1057 1.1097 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 6 9 5 5 21 4 4 4 6 6 8 2 2 2 5 5 7 1 1 1 6 6 10 5 5 5 9 9 15 1 1 1 3 3 8 7 7 7 18 18 19 3 3 3 24 24 25 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 23 11 21 22 22 6 8 12 8 12 12 5 7 13 7 13 13 6 10 14 10 14 14 9 15 16 15 16 16 3 8 17 8 17 17 18 19 20 19 20 20 24 25 26 25 26 26 114.1097 103.4678 113.0509 113.7326 114.4956 111.5566 107.7011 116.556 106.9422 109.3059 107.2979 108.6614 109.2614 109.1343 110.4421 110.5813 108.8144 108.6013 108.9184 106.4353 108.9128 113.4744 108.1287 110.8752 110.1021 110.9913 109.9306 109.0003 108.348 108.4067 112.2514 112.5033 103.151 106.2788 110.2885 112.4931 110.7392 110.4363 109.3501 108.3623 109.2191 108.6937 105.9003 111.1883 110.8345 110.2026 109.6739 109.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 7 7 7 23 23 23 11 11 11 9 9 9 21 21 21 22 22 22 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 9 9 9 6 6 6 9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 10 14 3 8 17 5 7 13 1 8 17 24 25 26 6 8 12 6 8 12 2 7 13 2 7 13 2 7 13 9 15 16 9 15 16 9 15 16 1 10 14 1 10 14 1 10 14 18 19 20 18 19 20 18 19 20 1 3 17 1 3 17 1 3 -56.6806 -179.3729 61.0374 -64.4629 55.3603 176.8302 -35.4399 -156.4637 84.219 -62.4402 174.1737 51.9743 179.2632 59.5579 -61.8582 75.015 -48.1802 -169.929 -155.0903 81.7145 -40.0343 53.7282 173.8677 -66.9298 -178.7504 -58.6109 60.5917 -61.0922 59.0473 178.2499 177.417 -61.8016 58.1242 55.0559 175.8373 -64.2369 -61.7423 59.0391 178.9649 178.1776 -63.4683 59.9648 57.962 176.316 -60.2508 -61.3694 56.9847 -179.5822 -62.0602 57.9774 177.5397 178.1618 -61.8006 57.7616 56.2455 176.2831 -64.1547 -53.5697 69.6586 -169.5517 -175.5392 -52.3109 68.4788 66.6833 -170.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668575 0.000000 2.373865 4.510298 0.000000 4.197357 2.954338 4.354969 0.000000 2.884067 2.426342 3.013621 1.464082 0.000000 2.444687 1.424804 3.551317 2.469380 1.535281 0.000000 1.429796 2.404045 2.901844 3.816269 2.521600 1.535407 0.000000 2.429880 3.764496 2.415210 2.445558 1.531862 2.513787 2.883290 0.000000 1.427868 4.166367 1.424090 3.801890 2.524071 2.898924 2.392216 1.527306 0.000000 2.381494 2.951016 4.256605 4.991358 3.883426 2.532328 1.526387 4.274330 3.698570 0.000000 2.787020 5.379974 1.420124 5.698771 4.294738 4.498452 3.420298 3.696467 2.350004 4.428307 0.000000 3.336495 2.606320 2.772411 2.074246 1.096988 2.160918 2.828260 2.167304 2.836902 4.249261 4.041812 0.000000 2.754339 2.057344 4.303684 2.653506 2.163154 1.098404 2.171128 2.824083 3.344496 2.731465 5.222670 3.060604 0.000000 2.073576 2.616908 2.593766 4.189812 2.818116 2.171888 1.097398 3.298413 2.669486 2.127109 2.973515 2.683886 3.076863 0.000000 3.373863 4.570117 2.617439 2.726224 2.165865 3.466391 3.866021 1.096849 2.163941 5.313606 3.961823 2.462263 3.830389 4.092975 0.000000 2.710783 4.139559 3.344788 2.642658 2.159623 2.807371 3.305172 1.098164 2.145307 4.461215 4.482230 3.066414 2.674257 3.987287 1.774949 0.000000 2.043082 5.194137 2.050564 4.571004 3.456073 3.861095 3.312377 2.139479 1.096591 4.423775 2.601950 3.839400 4.110886 3.657889 2.509557 2.398796 0.000000 2.589093 3.951907 4.357870 5.903785 4.676369 3.481986 2.164456 4.839312 3.938901 1.095740 4.171933 4.946646 3.728557 2.482283 5.830111 5.068424 4.511712 0.000000 2.675400 3.340534 4.875177 5.085328 4.167625 2.776765 2.173668 4.440622 4.026944 1.095542 5.133570 4.767202 2.521049 3.052614 5.531096 4.353830 4.604183 1.756561 0.000000 3.350365 2.691388 4.935998 5.253924 4.270735 2.835502 2.186158 4.971469 4.550770 1.093591 5.135094 4.502401 3.120091 2.466069 5.977460 5.227133 5.380687 1.772454 1.779936 0.000000 4.748886 3.878069 4.480822 1.019367 2.045977 3.356438 4.554663 2.606602 4.060219 5.845851 5.888958 2.384280 3.590295 4.825663 2.454726 2.868360 4.710709 6.690763 5.976141 6.163384 0.000000 4.293453 3.326995 4.864125 1.019465 2.049024 2.680522 4.051354 2.653231 4.034349 5.058704 6.161069 2.931188 2.430697 4.650583 3.059623 2.411110 4.660776 5.998198 4.930813 5.396695 1.628838 0.000000 3.975341 0.971785 5.189435 3.716165 3.251056 1.955087 2.669514 4.457681 4.735805 2.677477 5.915912 3.546162 2.208740 3.022369 5.356441 4.681654 5.707583 3.715286 2.924738 2.196507 4.693993 3.892783 0.000000 3.809263 5.946999 2.043178 6.279560 4.918518 5.238461 4.232091 4.456943 3.283297 5.239867 1.093748 4.442730 6.071993 3.565889 4.545576 5.349646 3.559578 4.961780 6.046959 5.810081 6.381520 6.863171 6.538902 0.000000 2.525846 5.036501 2.086504 5.901970 4.442020 4.268722 2.942044 4.074479 2.682923 3.654458 1.093671 4.248523 4.978445 2.452046 4.578343 4.779259 3.081882 3.242258 4.441200 4.320577 6.264739 6.321122 5.425520 1.768934 0.000000 3.099989 6.192527 2.078017 6.264377 4.917396 5.154443 4.074260 4.014472 2.596000 4.981533 1.094471 4.825312 5.721432 3.848400 4.213700 4.624556 2.366214 4.630336 5.529433 5.819152 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1.10643 1.11805 1.12962 1.15986 1.19089 1.23286 1.26080 1.29170 1.30929 1.38390 1.45368 1.53753 1.71196 1.76184 1.85797 22.44392 22.51879 22.55970 22.59709 22.64535 22.66154 22.68049 31.50986 41.53308 41.54689 41.58421 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76745 -18.76627 -18.75237 -13.96448 -9.99084 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1.469597 5.759409 4.343030 4.658584 3.660498 3.751206 2.443866 4.693912 0.000000 3.256198 2.677173 2.621015 2.092721 1.106157 2.153166 2.733799 2.170579 2.767012 4.178008 3.949545 0.000000 2.712926 2.125225 4.266040 2.739662 2.180819 1.116620 2.171674 2.754007 3.264226 2.780891 5.321160 3.076669 0.000000 2.132191 2.673197 2.678378 4.067836 2.756129 2.160136 1.109381 3.326627 2.748112 2.182399 3.220549 2.485180 3.080189 0.000000 3.433051 4.637968 2.567518 2.884547 2.199522 3.496453 3.948751 1.104824 2.167027 5.389699 3.936694 2.514833 3.786328 4.119042 0.000000 2.793256 4.138359 3.353999 2.842657 2.188134 2.798149 3.385229 1.107675 2.160648 4.535971 4.570214 3.091292 2.563979 4.024862 1.794555 0.000000 2.028232 5.272976 2.118059 4.760412 3.509094 3.872992 3.376112 2.214729 1.109304 4.445677 2.652467 3.825882 4.005400 3.725886 2.598565 2.468953 0.000000 2.685194 3.984385 4.484113 5.933094 4.712185 3.517811 2.176416 4.959545 4.067263 1.103743 4.460982 4.830342 3.800357 2.508660 5.943830 5.221581 4.605375 0.000000 2.646703 3.437140 4.919771 5.198881 4.234370 2.838676 2.173297 4.490608 4.030461 1.104689 5.317045 4.740473 2.599899 3.099398 5.584952 4.405573 4.534416 1.790755 0.000000 3.388643 2.652952 5.060962 5.125751 4.234922 2.789505 2.158200 4.988396 4.616220 1.103035 5.464928 4.406100 3.099423 2.538267 6.007540 5.220087 5.405655 1.799019 1.793910 0.000000 4.571302 3.293995 4.913000 1.027502 2.117114 2.818601 4.247197 2.786165 4.205697 5.307748 6.329272 2.981352 2.688718 4.713735 3.127652 2.638265 4.913270 6.280527 5.282866 5.483256 0.000000 5.021038 3.568189 4.571513 1.024618 2.123619 3.345611 4.592925 3.028158 4.378478 5.877807 6.021958 2.335072 3.744814 4.662472 2.965646 3.436126 5.214380 6.743742 6.149335 5.979445 1.696832 0.000000 4.388152 1.002553 4.964183 2.155189 2.370765 1.953953 3.240550 3.855859 4.622213 3.967479 6.138856 2.623317 2.485966 3.416349 4.528214 4.165767 5.640377 4.956438 4.312252 3.648009 2.702104 2.848750 0.000000 3.913683 6.110264 2.063542 6.206854 4.869299 5.303911 4.372547 4.461357 3.355724 5.421675 1.100909 4.249338 6.096823 3.698127 4.484936 5.394649 3.655436 5.160209 6.167240 6.057986 6.892164 6.328263 6.546398 0.000000 2.629783 5.415789 2.134709 6.035126 4.561613 4.501274 3.227426 4.146201 2.724521 3.964782 1.105724 4.237352 5.137327 2.809337 4.583296 4.863737 2.993356 3.546154 4.634343 4.748921 6.586684 6.442772 6.062880 1.809805 0.000000 3.373517 6.498898 2.133376 6.373958 4.992007 5.367882 4.406397 4.086687 2.738762 5.370236 1.109725 4.749736 5.872450 4.161672 4.160989 4.749937 2.475127 5.093259 5.832775 6.253001 6.824795 6.628959 6.968966 1.807237 1.803711 0.000000 1.3781429 0.9119922 0.6481009 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4499 LenP2D= 15683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.99D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.177321673903 -555.235721849924 -0.058400176021 -555.412109988734 -0.176388138810 -555.418957704922 -0.006847716188 -555.421940915323 -0.002983210401 -555.422069046140 -0.000128130816 -555.422075911082 -0.000006864943 -555.422077071986 -0.000001160904 -555.422025779939 0.000051292048 -555.422025989258 -0.000000209319 -555.422025974189 0.000000015069 -555.422026011515 -0.000000037327 -555.422026012039 -0.000000000524 -555.422026012075 -0.000000000036 -555.422026012068 0.000000000007 -555.422026012 15 5.536173211161e+02 -2.734150369285e+03 9.079925567533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08412013e-01 -2.33930822e-01 -8.76547885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019030324 -0.008790981 -0.024997836 0.012176585 0.006128072 0.024640914 0.017533692 0.015066177 0.015860203 0.011643895 0.003605549 0.002004773 0.005643860 0.000525608 0.000287225 -0.009870406 0.010686415 0.001678724 0.012330405 -0.017268562 0.005506836 -0.009183246 -0.006676986 0.007982639 0.004102462 0.023400082 -0.015472498 -0.004284871 -0.000141254 -0.005733765 -0.018350896 -0.007708915 0.011758578 -0.003051214 -0.003256507 0.004681600 -0.002112750 0.001002485 -0.014222327 0.001176206 0.005545098 0.009878608 -0.002044631 0.004876397 0.001624949 0.000453527 -0.001008385 -0.005799331 -0.007430093 -0.006608536 -0.009722767 -0.004597737 -0.002582890 0.001599320 0.003621856 0.000285413 -0.006564935 0.002940705 -0.002534385 0.005536765 0.001030554 0.010777311 0.007263886 0.007588400 -0.004555102 -0.010010053 0.008357700 -0.013959624 -0.001701299 -0.000894493 0.003426748 0.005389568 -0.000319035 -0.008825910 -0.003079801 -0.007430149 -0.001407316 -0.008389974 0.024997836 0.009301624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.449755694151 -555.449844639772 -0.000088945621 -555.449842829204 0.000001810567 -555.449845311932 -0.000002482728 -555.449939207010 -0.000093895077 -555.449939328070 -0.000000121061 -555.449939326963 0.000000001107 -555.449939365180 -0.000000038217 -555.449939366956 -0.000000001775 -555.449939367013 -0.000000000057 -555.449939367030 -0.000000000018 -555.449939367 11 5.528238993474e+02 -2.711144123971e+03 8.972306864507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766963 -18.760826 -18.737116 -13.993910 -9.993351 -9.940447 -9.937299 -9.934112 -9.933943 -9.901959 -9.872052 -0.961407 -0.914796 -0.901997 -0.814919 -0.706778 -0.699514 -0.633198 -0.606739 -0.559189 -0.546316 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85930 0.94759 0.91180 1.17608 1.02392 1.20277 0.37441 0.22951 0.40260 1.13234 0.85946 0.94224 0.92752 1.08125 1.15481 1.20449 0.32221 0.40814 0.43637 1.13240 0.85936 0.94410 0.91307 1.06538 1.25691 1.08789 0.26987 0.45316 0.30487 1.15931 0.83116 0.82869 0.78274 1.03085 1.04365 1.00118 0.35225 0.35317 0.23031 1.17436 0.81411 0.72814 0.56777 0.79948 0.85549 0.93416 0.05249 0.07054 0.22355 1.17444 0.81403 0.74245 0.52459 0.81352 0.87384 0.86256 0.08484 0.05543 0.08872 1.17447 0.81399 0.74803 0.53118 0.78627 0.87960 0.87221 0.06100 0.01180 0.11220 1.17428 0.81413 0.72644 0.62665 0.86620 0.90390 0.90559 0.07856 0.17240 0.17210 1.17461 0.81398 0.76400 0.52522 0.91727 0.75753 0.79262 0.09988 0.08587 0.09493 1.17421 0.81429 0.72609 0.69889 0.93309 0.86618 0.92510 0.22156 0.14697 0.22501 1.17436 0.81431 0.74856 0.66555 0.75154 0.92078 0.95753 0.08530 0.17755 0.20453 0.51322 0.21514 0.51407 0.30949 0.51393 0.26452 0.50984 0.27304 0.51054 0.28664 0.51795 0.27070 0.50990 0.27063 0.50900 0.27666 0.50564 0.24771 0.49986 0.22905 0.49990 0.21039 0.46882 0.16964 0.51415 0.25647 0.51115 0.25378 0.51257 0.28321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C H H H H H H H H H H H H H H H -0.260405 -0.468825 -0.287014 -0.613298 -0.220086 -0.034426 0.009239 -0.440245 -0.025913 -0.731394 -0.500019 0.271639 0.176444 0.221553 0.217129 0.202817 0.211349 0.219467 0.214334 0.246651 0.271090 0.289711 0.361536 0.229376 0.235071 0.204219 0.00000 -3.02239860e-01 1.18886554e+00 -3.29475023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7682 3.0218 -0.8374 3.2284 -63.6850 -65.1750 -67.3612 7.6074 -4.3664 -1.7988 1.7221 0.2321 -1.9541 7.6074 -4.3664 -1.7988 -23.2203 30.2301 10.6449 9.6373 25.8374 2.0521 2.7166 12.9903 2.4769 8.7376 -1203.1388 -840.7839 -253.3468 46.6838 -15.3752 60.4671 -5.0601 0.4049 -12.4570 -359.2330 -237.4141 -189.7097 -10.9938 2.5416 7.1161 0 -555.4499394 9.526E-9 7.436E-5 1.2803087,0.1725424,-1.4528511,5.6559269,-3.2463426,-1.3373893 C01 [X(C7H15N1O3)] -0.3022399 1.1888655 -0.329475 @ 0.000131116 -0.000026668 0.000113019 -0.000245239 -0.000118891 -0.000025451 -0.000006420 -0.000023612 0.000007265 0.000019428 -0.000105046 -0.000034093 -0.000061874 -0.000014510 0.000132795 0.000151876 -0.000151259 0.000090194 -0.000251830 0.000068916 -0.000182967 -0.000023892 0.000040808 -0.000017978 0.000013029 -0.000024193 -0.000013420 0.000003590 -0.000016336 -0.000006061 0.000055816 0.000034792 0.000039273 -0.000036679 -0.000002708 -0.000012637 -0.000020488 0.000044968 -0.000062212 -0.000003171 0.000001448 0.000059402 -0.000002196 -0.000007628 0.000004437 0.000020147 -0.000019927 -0.000026296 -0.000010708 -0.000004794 -0.000020853 -0.000008026 0.000000153 0.000008579 0.000005279 0.000006715 -0.000007231 0.000011243 -0.000000982 0.000016115 0.000063960 0.000048004 -0.000067433 0.000026214 0.000059137 0.000066702 0.000204625 0.000213374 0.000010530 0.000004828 0.000023648 -0.000004156 -0.000014483 -0.000014802 -0.000027119 -0.000026145 -0.000010605 -0.000040403 146.07979999999998 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000099464 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23619.inp" -scrdir="/scratch/" chk=000099464-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 000099464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 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 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| 0.000286 0.000087 0.009338 0.002344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.6395869527 140 324 140 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752089 0.000000 2.428093 4.628341 0.000000 4.308509 2.782421 4.334980 0.000000 2.920337 2.452775 2.968024 1.483151 0.000000 2.471035 1.459829 3.578998 2.447449 1.547452 0.000000 1.496439 2.444840 3.001582 3.818036 2.538197 1.540183 0.000000 2.497442 3.808819 2.400075 2.577586 1.546876 2.523928 2.962952 0.000000 1.464258 4.255532 1.460230 3.896234 2.529316 2.915175 2.484654 1.538919 0.000000 2.420150 3.005445 4.359075 5.009876 3.917423 2.563186 1.525213 4.346891 3.770633 0.000000 2.945871 5.646748 1.469597 5.759409 4.343030 4.658584 3.660498 3.751206 2.443865 4.693912 0.000000 3.256197 2.677173 2.621015 2.092721 1.106157 2.153165 2.733800 2.170579 2.767012 4.178008 3.949545 0.000000 2.712926 2.125225 4.266040 2.739662 2.180819 1.116620 2.171675 2.754007 3.264226 2.780891 5.321160 3.076669 0.000000 2.132191 2.673198 2.678378 4.067836 2.756129 2.160136 1.109381 3.326627 2.748112 2.182399 3.220549 2.485180 3.080189 0.000000 3.433051 4.637968 2.567518 2.884547 2.199522 3.496453 3.948752 1.104824 2.167028 5.389699 3.936694 2.514832 3.786327 4.119042 0.000000 2.793256 4.138359 3.353999 2.842657 2.188134 2.798149 3.385230 1.107675 2.160649 4.535971 4.570214 3.091292 2.563979 4.024863 1.794554 0.000000 2.028232 5.272977 2.118060 4.760412 3.509094 3.872992 3.376113 2.214730 1.109304 4.445677 2.652468 3.825882 4.005400 3.725887 2.598565 2.468954 0.000000 2.685194 3.984385 4.484113 5.933093 4.712185 3.517810 2.176415 4.959545 4.067262 1.103742 4.460982 4.830342 3.800356 2.508660 5.943829 5.221581 4.605375 0.000000 2.646703 3.437140 4.919771 5.198881 4.234370 2.838676 2.173297 4.490609 4.030461 1.104689 5.317046 4.740474 2.599899 3.099398 5.584952 4.405574 4.534416 1.790755 0.000000 3.388642 2.652952 5.060962 5.125751 4.234921 2.789505 2.158199 4.988396 4.616220 1.103035 5.464928 4.406100 3.099423 2.538267 6.007539 5.220087 5.405655 1.799019 1.793910 0.000000 4.571301 3.293995 4.913000 1.027502 2.117114 2.818600 4.247197 2.786164 4.205698 5.307748 6.329271 2.981351 2.688718 4.713734 3.127652 2.638264 4.913270 6.280526 5.282865 5.483255 0.000000 5.021038 3.568188 4.571512 1.024618 2.123618 3.345610 4.592925 3.028157 4.378478 5.877807 6.021958 2.335072 3.744813 4.662472 2.965645 3.436125 5.214380 6.743742 6.149335 5.979445 1.696832 0.000000 4.388152 1.002552 4.964182 2.155189 2.370764 1.953953 3.240550 3.855859 4.622214 3.967479 6.138856 2.623317 2.485966 3.416349 4.528214 4.165767 5.640377 4.956437 4.312252 3.648008 2.702104 2.848751 0.000000 3.913683 6.110264 2.063542 6.206854 4.869299 5.303911 4.372548 4.461357 3.355724 5.421675 1.100908 4.249338 6.096823 3.698127 4.484936 5.394649 3.655436 5.160209 6.167240 6.057986 6.892164 6.328263 6.546399 0.000000 2.629783 5.415789 2.134709 6.035125 4.561613 4.501274 3.227426 4.146200 2.724520 3.964782 1.105724 4.237352 5.137326 2.809337 4.583295 4.863737 2.993355 3.546154 4.634343 4.748920 6.586683 6.442771 6.062879 1.809805 0.000000 3.373518 6.498899 2.133377 6.373958 4.992008 5.367883 4.406398 4.086688 2.738762 5.370237 1.109727 4.749737 5.872451 4.161672 4.160990 4.749937 2.475128 5.093259 5.832775 6.253001 6.824796 6.628959 6.968966 1.807237 1.803711 0.000000 C7H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,11,8,7,5,9,6,4,2,3,1/rA:26OOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s1s6;s5;s1s3s8;s7;s3;s5;s6;s7;s8;s8;s9;s10;s10;s10;s4;s4;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3781427 0.9119922 0.6481009 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= 23281 LenC2= 4499 LenP2D= 15683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.99D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.227146675899 -555.281865898322 -0.054719222424 -555.439702871313 -0.157836972991 -555.446459249048 -0.006756377735 -555.449789154059 -0.003329905011 -555.449888035863 -0.000098881804 -555.449893840550 -0.000005804687 -555.449895658783 -0.000001818233 -555.449940698772 -0.000045039990 -555.449940828287 -0.000000129515 -555.449940833373 -0.000000005086 -555.449940863116 -0.000000029743 -555.449940865333 -0.000000002217 -555.449940865361 -0.000000000028 -555.449940865357 0.000000000004 -555.449940865 15 5.528239147861e+02 -2.711144012414e+03 8.972305698100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122556. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 7.89D+01 1.36D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 1.10D+01 3.59D-01. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 1.72D-02 1.67D-02. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 3.21D-06 1.43D-04. 37 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 2.08D-10 1.93D-06. 3 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 1.29D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.186 -0.449 95.702 0.082 -1.800 78.772 143.106 0.987 142.175 -2.892 -0.184 137.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.600S 2017-06-28T07:13:35.000+02:00 -18.76697 -18.76082 -18.73712 -13.99391 -9.99335 -9.94045 -9.93730 -9.93411 -9.93394 -9.90196 -9.87205 -0.96141 -0.91480 -0.90200 -0.81492 -0.70678 -0.69951 -0.63320 -0.60674 -0.55919 -0.54632 -0.50574 -0.46318 -0.44948 -0.44678 -0.43244 -0.40777 -0.39683 -0.38841 -0.37504 -0.36625 -0.35926 -0.33959 -0.33148 -0.32271 -0.30951 -0.30498 -0.29267 -0.26483 -0.24743 -0.21921 -0.21445 -0.20966 -0.19566 0.04398 0.05425 0.06603 0.09107 0.09823 0.10590 0.11513 0.11964 0.12834 0.13195 0.14642 0.15060 0.15477 0.16776 0.17030 0.17574 0.18180 0.18695 0.19179 0.19939 0.20788 0.21277 0.22591 0.23161 0.25079 0.25987 0.26138 0.28112 0.29903 0.30405 0.32079 0.32795 0.35717 0.36563 0.37182 0.38087 0.39563 0.40696 0.42644 0.44217 0.45976 0.46990 0.48489 0.49950 0.51036 0.52982 0.58110 0.60370 0.63981 0.66329 0.67620 0.75201 0.78036 0.81928 0.83905 0.84355 0.87449 0.88941 0.91344 0.92321 0.93302 0.96304 0.97585 1.00268 1.01663 1.02037 1.03978 1.05554 1.07479 1.08723 1.09319 1.10777 1.14910 1.15207 1.17827 1.21643 1.23946 1.28485 1.30207 1.34557 1.44399 1.49611 1.68487 1.77348 1.83756 22.43207 22.50929 22.55816 22.58070 22.65043 22.66422 22.66961 31.47463 41.51915 41.56522 41.57255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C H H H H H H H H H H H H H H H -0.260448 -0.468755 -0.287032 -0.613237 -0.220237 -0.034722 0.009472 -0.440082 -0.025937 -0.731422 -0.500014 0.271655 0.176504 0.221507 0.217109 0.202771 0.211374 0.219470 0.214348 0.246661 0.271093 0.289711 0.361542 0.229371 0.235074 0.204222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.260448 -0.107213 -0.287032 -0.052432 0.051418 0.141782 0.230980 -0.020202 0.185437 -0.050944 0.168653 0.00000 -3.46475232e-01 -1.15937786e+00 3.86249751e-01 1.00186122e+02 -4.49025781e-01 9.57022579e+01 8.17898901e-02 -1.79956860e+00 7.87718326e+01 -14.0907 -0.0003 0.0006 0.0006 9.9769 15.2133 78.2086 92.4369 112.2797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.1908 92.4353 112.2714 128.9063 183.1519 211.2555 234.8951 252.7932 271.3249 294.8998 304.1275 346.0717 380.3286 428.7333 447.1518 475.5447 529.5171 568.7885 632.3693 705.1945 716.6364 775.2435 829.1169 847.9135 887.3185 937.7350 981.3063 1003.1976 1033.1488 1046.9960 1062.0103 1078.6192 1102.5153 1114.3319 1124.8910 1143.0415 1158.4487 1172.8627 1205.9222 1256.4378 1284.8856 1292.1972 1307.8456 1319.7563 1321.3170 1333.6839 1341.5657 1385.5670 1394.4126 1408.7875 1429.2633 1445.6615 1454.2428 1465.0337 1475.0295 1478.8819 1635.3291 2904.4744 2952.8754 2984.3143 2990.4893 2993.5821 3002.7777 3029.9702 3046.9407 3069.3960 3091.6749 3105.8634 3114.0986 3371.3555 3440.8300 3570.6163 3.9876 2.8282 2.3702 1.6390 2.1956 1.0853 2.9378 3.2991 3.1380 1.2387 3.2016 2.6215 3.4677 3.9146 3.2143 3.0641 3.5663 4.4979 1.1321 1.5462 3.0979 2.8089 3.9150 2.3915 2.4149 2.1253 2.0713 4.6487 2.9279 2.6198 1.7884 2.8738 1.9725 1.3517 2.4197 1.4886 2.2304 1.6011 1.6366 1.1947 1.2561 1.3241 1.4878 1.2900 1.2610 1.2227 1.3279 1.2569 1.3234 1.7683 1.1435 1.1010 1.0520 1.0484 1.0591 1.0525 1.0946 1.0819 1.0356 1.0792 1.0851 1.0356 1.0689 1.0845 1.0985 1.1014 1.0999 1.0995 1.1012 1.0638 1.0459 1.0964 0.0144 0.0142 0.0176 0.0160 0.0434 0.0285 0.0955 0.1242 0.1361 0.0635 0.1745 0.1850 0.2955 0.4239 0.3787 0.4083 0.5892 0.8574 0.2667 0.4530 0.9374 0.9946 1.5857 1.0130 1.1202 1.1011 1.1752 2.7565 1.8413 1.6920 1.1884 1.9699 1.4127 0.9889 1.8040 1.1459 1.7636 1.2977 1.4023 1.1112 1.2218 1.3026 1.4994 1.3238 1.2971 1.2813 1.4081 1.4216 1.5161 2.0678 1.3763 1.3557 1.3108 1.3258 1.3577 1.3562 1.7247 5.3775 5.3201 5.6629 5.7177 5.4681 5.6783 5.8660 6.0088 6.1138 6.1942 6.2492 6.2919 7.1237 7.2955 8.2361 1.7758 1.4621 2.2614 4.2077 12.1964 0.4479 7.0328 7.8674 3.9122 10.5290 6.8298 5.6302 6.6304 0.9465 7.3657 4.7522 6.0774 6.2853 113.8230 221.8691 19.4715 9.1722 61.3821 25.6548 34.6131 32.7946 3.4609 129.3681 127.4488 18.6900 30.0603 73.0594 20.7164 2.3803 41.0885 3.2131 1.8502 30.7942 0.6818 35.5677 12.4913 8.9939 9.3901 4.5407 18.1777 18.7393 0.2970 31.4636 2.4442 28.8620 6.3128 12.2942 9.0760 14.1273 4.4982 10.1468 41.5763 52.3003 69.8021 33.6929 29.1964 24.0366 56.6493 19.3272 45.1224 31.5681 38.8531 14.3834 25.4703 57.3905 0.3484 3.3179 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.08 0.17 0.02 0.22 -0.10 0.02 -0.01 0.02 0.00 -0.02 0.03 0.02 -0.05 0.04 0.01 0.06 0.05 0.00 -0.06 -0.01 -0.01 -0.11 0.00 0.02 -0.06 0.02 0.02 -0.11 -0.22 -0.11 0.19 0.09 0.09 -0.07 -0.10 -0.04 0.11 0.10 -0.05 -0.07 -0.04 0.02 -0.19 -0.03 -0.09 -0.11 0.05 0.03 -0.01 0.03 0.00 -0.20 -0.04 0.07 -0.10 0.06 -0.01 -0.08 -0.05 -0.09 -0.01 0.04 0.04 -0.10 0.14 0.00 0.22 -0.27 -0.03 0.18 -0.35 -0.10 0.31 -0.11 -0.31 0.21 -0.02 0.07 -0.05 -0.01 -0.03 -0.06 0.05 -0.01 -0.03 -0.07 -0.02 -0.04 -0.04 0.02 0.01 0.01 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