Gaussian 09 GINC-KIMIK2031 CBGUSER 000226031 EM64L-G09RevD.01 9-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 162.12379999999996 0 1 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31564.inp" -scrdir="/scratch/" chk=000226031.chk nprocshared=4 mem=7GB #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 000226031 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 14 12 12 12 12 12 12 12 12 12 12 12 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 13 2 26 8 4 5 14 15 6 16 17 7 9 8 18 19 8 10 12 21 11 20 12 13 22 23 24 25 1.3953 1.0131 1.3082 1.5321 1.5036 1.1089 1.1118 1.5293 1.1089 1.1061 1.412 1.4024 1.5093 1.1109 1.1123 1.4855 1.4038 1.3951 1.089 1.4018 1.0928 1.4026 1.4944 1.0883 1.0996 1.0972 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 14 3 3 3 6 6 16 3 3 7 4 4 4 8 8 18 5 5 8 2 2 6 5 5 12 7 7 11 10 10 12 9 9 11 11 11 11 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 8 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 8 18 19 18 19 19 8 10 10 6 7 7 12 21 21 11 20 20 12 13 13 11 22 22 23 24 25 24 25 25 102.2638 113.3231 112.2699 109.5739 109.9567 110.5688 108.5837 105.6719 110.583 109.85 110.2607 109.7651 110.1412 106.1455 121.7579 118.9298 119.3006 111.4303 110.7439 110.2831 108.6285 110.1072 105.4687 120.0802 119.4463 120.4735 123.9991 117.9147 118.0838 120.9077 119.7419 119.3504 120.9389 119.6575 119.4035 119.3101 119.8145 120.8754 120.0963 119.7497 120.154 111.2449 112.8031 111.167 107.0853 107.164 107.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 26 1 1 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 7 7 4 4 18 18 19 19 5 5 10 10 5 5 8 8 5 5 21 21 7 7 20 20 10 10 13 13 10 10 10 12 12 12 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 2 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 6 7 6 16 17 6 16 17 6 16 17 7 9 7 9 7 9 8 18 19 8 18 19 8 18 19 8 10 8 10 12 21 12 21 2 7 2 7 2 7 2 6 2 6 11 20 11 20 11 22 11 22 12 13 12 13 9 22 9 22 23 24 25 23 24 25 -178.0533 -0.2096 -179.6265 -51.3987 69.9077 -173.4511 -174.6662 -53.3598 63.2813 69.6041 -169.0895 -52.4483 24.1276 -157.1226 146.8351 -34.4152 -97.6617 81.088 56.9006 -64.1372 179.5016 -64.456 174.5062 58.145 179.0232 57.9854 -58.3758 -1.3305 178.7014 179.9242 -0.0438 -178.7581 1.245 0.0229 -179.974 145.782 -34.802 -91.9524 87.4636 23.08 -157.504 -173.6746 6.8734 6.2932 -173.1589 0.0254 179.949 -179.9426 -0.019 0.0173 -179.9595 -179.9858 0.0375 0.0146 179.9729 -179.9092 0.0492 -0.0359 179.9408 -179.9938 -0.0172 58.9332 179.2907 -60.4121 -121.109 -0.7516 119.5456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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= 5460 NPrTT= 27807 LenC2= 5156 LenP2D= 17902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.96D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00656 0.00839 0.01072 0.01361 0.01373 0.01564 0.01599 0.01729 0.02052 0.02060 0.02094 0.02095 0.02116 0.03258 0.03379 0.04169 0.04480 0.05090 0.05642 0.06071 0.07177 0.07235 0.07817 0.07946 0.09243 0.09508 0.10461 0.12148 0.14868 0.15740 0.16000 0.16001 0.16012 0.16014 0.16144 0.19011 0.20445 0.22449 0.22661 0.23597 0.24668 0.24915 0.25163 0.27682 0.28012 0.28800 0.30342 0.32024 0.32385 0.32468 0.32558 0.32712 0.32769 0.33008 0.33226 0.33718 0.33842 0.34203 0.34329 0.34613 0.34948 0.35128 0.39356 0.41389 0.43958 0.45038 0.45543 0.46153 0.47468 0.51500 0.70955 RFO step: Lambda=-3.42284727D-07. 1 2 0.00080291 0.00000055 0.00002071 0.00002071 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 R27 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 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 D67 2.78257 1.87317 2.50279 2.91603 2.87635 2.08980 2.09976 2.91403 2.09234 2.09021 2.70042 2.67206 2.87310 2.09837 2.08701 2.81224 2.68736 2.66607 2.07320 2.66790 2.06991 2.68352 2.87194 2.07257 2.09022 2.08589 2.09053 1.77489 1.92817 1.93852 1.93441 1.89866 1.91767 1.91543 1.85728 1.92740 1.90892 1.92835 1.91421 1.91100 1.87318 2.10527 2.10980 2.06812 1.96404 1.91738 1.94957 1.88651 1.89852 1.84287 2.08748 2.08593 2.10971 2.15466 2.03411 2.09431 2.11891 2.07633 2.08794 2.12663 2.06234 2.09421 2.06122 2.10805 2.11391 2.10554 2.09116 2.08645 1.94318 1.94542 1.94290 1.88086 1.86791 1.88008 -3.11958 -0.00367 -3.12947 -0.98636 1.12178 -3.10319 -3.12332 -1.01517 1.04304 1.12365 -3.05139 -0.99317 0.53899 -2.60293 2.68561 -0.45631 -1.56112 1.58014 0.90292 -1.19985 3.04437 -1.20207 2.97835 0.93939 3.03001 0.92724 -1.11172 0.01014 3.13955 -3.13113 -0.00173 -3.13484 0.00921 0.00643 -3.13270 2.79278 -0.36512 -1.36997 1.75531 0.62289 -2.53501 3.02286 -0.10352 -0.10638 3.05043 -0.00331 3.14066 3.12594 -0.01328 -0.00619 -3.13985 3.13292 -0.00074 0.00362 3.14098 -3.14038 -0.00303 0.00108 3.13476 -3.13626 -0.00258 1.02334 3.12418 -1.05936 -2.12262 -0.02178 2.07786 -0.00009 -0.00002 0.00024 -0.00001 0.00001 0.00000 -0.00003 0.00010 -0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00006 0.00006 -0.00004 0.00001 -0.00006 0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00009 0.00003 0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00003 0.00004 0.00003 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00067 -0.00033 0.00014 0.00006 0.00022 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00017 0.00007 0.00003 0.00001 -0.00010 0.00001 0.00011 0.00007 0.00010 0.00010 0.00002 0.00010 0.00011 0.00010 0.00008 0.00011 0.00008 0.00053 0.00002 0.00024 -0.00004 0.00002 -0.00018 -0.00009 0.00004 0.00008 0.00007 -0.00016 -0.00006 -0.00007 0.00014 0.00009 -0.00001 -0.00008 -0.00039 -0.00011 0.00013 0.00014 -0.00007 0.00032 0.00000 -0.00004 0.00003 0.00004 0.00008 -0.00013 0.00009 -0.00008 -0.00002 0.00010 -0.00020 0.00009 -0.00010 0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00018 0.00000 0.00010 0.00002 0.00010 -0.00088 0.00000 0.00063 0.00099 0.00102 0.00113 0.00109 0.00111 0.00123 0.00105 0.00108 0.00119 -0.00160 -0.00154 -0.00162 -0.00156 -0.00173 -0.00166 0.00098 0.00112 0.00071 0.00088 0.00102 0.00060 0.00079 0.00093 0.00051 0.00007 0.00006 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00005 -0.00188 -0.00253 -0.00216 -0.00281 -0.00173 -0.00238 0.00153 0.00214 0.00154 0.00215 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00009 -0.00009 -0.00008 0.00007 -0.00009 0.00006 0.00007 0.00007 -0.00007 -0.00007 -0.00003 -0.00004 -0.00003 0.00012 0.00010 0.00012 0.00009 0.00016 0.00029 -0.00006 -0.00009 0.00001 -0.00010 0.00034 -0.00004 -0.00004 0.00008 -0.00010 -0.00004 -0.00008 -0.00005 -0.00026 0.00006 -0.00011 -0.00003 -0.00020 0.00002 0.00002 0.00011 -0.00005 -0.00010 -0.00012 -0.00010 -0.00020 0.00014 -0.00010 -0.00016 0.00010 -0.00009 0.00001 0.00027 -0.00005 0.00014 -0.00009 -0.00006 -0.00011 0.00017 -0.00013 0.00003 0.00010 -0.00028 0.00003 -0.00016 0.00030 -0.00007 0.00023 -0.00009 -0.00011 0.00019 -0.00030 -0.00001 0.00030 -0.00005 0.00013 -0.00008 0.00000 -0.00027 0.00027 0.00007 0.00017 -0.00024 0.00000 -0.00005 0.00005 -0.00014 -0.00018 -0.00018 0.00019 0.00017 0.00017 -0.00073 -0.00155 -0.00053 -0.00058 -0.00059 -0.00034 -0.00028 -0.00029 -0.00004 -0.00057 -0.00058 -0.00034 0.00053 0.00040 0.00020 0.00007 0.00048 0.00035 -0.00015 -0.00036 -0.00057 -0.00026 -0.00047 -0.00067 -0.00037 -0.00058 -0.00078 0.00009 -0.00017 0.00022 -0.00004 0.00011 -0.00002 -0.00002 -0.00015 0.00181 0.00075 0.00188 0.00082 0.00226 0.00120 -0.00172 -0.00072 -0.00145 -0.00046 0.00012 0.00012 -0.00014 -0.00014 0.00000 -0.00009 0.00013 0.00004 -0.00014 -0.00019 -0.00014 -0.00019 0.00008 0.00016 0.00013 0.00022 -0.00070 -0.00067 -0.00070 -0.00075 -0.00072 -0.00075 -0.00058 -0.00017 0.00043 -0.00001 0.00011 0.00000 -0.00010 0.00041 -0.00004 -0.00004 0.00025 -0.00003 0.00000 -0.00006 -0.00015 -0.00023 0.00017 -0.00005 0.00007 -0.00010 0.00004 0.00011 0.00022 0.00006 -0.00002 -0.00001 -0.00002 0.00033 0.00016 0.00019 -0.00022 0.00011 -0.00029 -0.00009 0.00031 0.00009 0.00020 -0.00027 -0.00013 -0.00021 0.00032 0.00001 -0.00003 0.00002 -0.00056 -0.00010 -0.00006 0.00043 -0.00018 0.00057 -0.00001 -0.00016 0.00016 -0.00032 0.00001 0.00029 0.00005 0.00005 -0.00010 0.00012 -0.00047 0.00036 -0.00004 0.00021 -0.00017 0.00002 -0.00007 0.00005 -0.00017 -0.00036 -0.00018 0.00029 0.00019 0.00028 -0.00160 -0.00155 0.00011 0.00040 0.00043 0.00078 0.00080 0.00082 0.00118 0.00048 0.00051 0.00086 -0.00106 -0.00112 -0.00141 -0.00148 -0.00125 -0.00132 0.00086 0.00076 0.00016 0.00063 0.00053 -0.00007 0.00044 0.00034 -0.00026 0.00016 -0.00011 0.00023 -0.00004 0.00005 -0.00003 -0.00002 -0.00010 -0.00007 -0.00179 -0.00027 -0.00198 0.00053 -0.00119 -0.00019 0.00141 0.00009 0.00169 0.00016 0.00017 -0.00011 -0.00010 -0.00004 -0.00012 0.00004 -0.00004 -0.00021 -0.00012 -0.00023 -0.00014 0.00015 0.00023 0.00006 0.00014 -0.00073 -0.00071 -0.00073 -0.00063 -0.00062 -0.00063 2.78199 1.87300 2.50322 2.91602 2.87646 2.08980 2.09966 2.91444 2.09230 2.09017 2.70067 2.67204 2.87311 2.09831 2.08686 2.81201 2.68753 2.66602 2.07327 2.66780 2.06995 2.68363 2.87216 2.07262 2.09021 2.08588 2.09051 1.77522 1.92833 1.93870 1.93419 1.89877 1.91737 1.91534 1.85760 1.92749 1.90912 1.92808 1.91407 1.91079 1.87350 2.10528 2.10977 2.06813 1.96348 1.91727 1.94951 1.88694 1.89834 1.84343 2.08747 2.08577 2.10987 2.15434 2.03412 2.09460 2.11896 2.07638 2.08785 2.12675 2.06186 2.09457 2.06118 2.10826 2.11374 2.10556 2.09110 2.08650 1.94301 1.94506 1.94272 1.88116 1.86810 1.88036 -3.12118 -0.00522 -3.12937 -0.98596 1.12221 -3.10241 -3.12251 -1.01435 1.04422 1.12413 -3.05088 -0.99231 0.53793 -2.60406 2.68420 -0.45779 -1.56238 1.57882 0.90377 -1.19909 3.04453 -1.20144 2.97888 0.93932 3.03045 0.92759 -1.11197 0.01030 3.13944 -3.13091 -0.00177 -3.13480 0.00918 0.00641 -3.13280 2.79270 -0.36691 -1.37024 1.75333 0.62342 -2.53620 3.02267 -0.10211 -0.10629 3.05211 -0.00315 3.14083 3.12583 -0.01338 -0.00623 -3.13997 3.13297 -0.00078 0.00341 3.14085 -3.14061 -0.00316 0.00123 3.13500 -3.13620 -0.00243 1.02262 3.12347 -1.06009 -2.12325 -0.02240 2.07723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000034 0.003481 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.956292e-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 R27 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 13 2 26 8 4 5 14 15 6 16 17 7 9 8 18 19 8 10 12 21 11 20 12 13 22 23 24 25 1.4725 0.9912 1.3244 1.5431 1.5221 1.1059 1.1111 1.542 1.1072 1.1061 1.429 1.414 1.5204 1.1104 1.1044 1.4882 1.4221 1.4108 1.0971 1.4118 1.0953 1.4201 1.5198 1.0968 1.1061 1.1038 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 2 1 4 4 4 5 5 14 3 3 3 6 6 16 3 3 7 4 4 4 8 8 18 5 5 8 2 2 6 5 5 12 7 7 11 10 10 12 9 9 11 11 11 11 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 8 5 14 15 14 15 15 6 16 17 16 17 17 7 9 9 8 18 19 18 19 19 8 10 10 6 7 7 12 21 21 11 20 20 12 13 13 11 22 22 23 24 25 24 25 25 101.6936 110.4761 111.0688 110.8333 108.7852 109.8741 109.7463 106.4145 110.432 109.3729 110.4862 109.6759 109.492 107.3251 120.6231 120.8826 118.4943 112.5314 109.8575 111.7021 108.089 108.7774 105.5886 119.6038 119.515 120.8775 123.453 116.5458 119.9951 121.4046 118.9649 119.6304 121.8471 118.1631 119.9897 118.0991 120.7825 121.1179 120.6387 119.8148 119.545 111.3359 111.4644 111.3198 107.7655 107.0235 107.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 26 1 1 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 7 7 4 4 18 18 19 19 5 5 10 10 5 5 8 8 5 5 21 21 7 7 20 20 10 10 13 13 10 10 10 12 12 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 2 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395281 0.000000 5.003877 4.252194 0.000000 4.077683 3.686975 1.532097 0.000000 4.767851 3.675412 1.503586 2.520737 0.000000 2.704732 2.489475 2.516659 1.529309 2.909874 0.000000 3.641682 2.395341 2.547448 2.887695 1.412024 2.568239 0.000000 2.259075 1.308170 2.948130 2.510682 2.510635 1.509317 1.485528 0.000000 6.031739 4.822169 2.503524 3.788863 1.402421 4.310727 2.428752 3.791384 0.000000 4.205457 2.813374 3.824399 4.275746 2.431715 3.859058 1.403762 2.508475 2.788458 0.000000 5.606387 4.214148 4.321721 5.131103 2.818778 5.006825 2.441141 3.800775 2.424021 1.401846 0.000000 6.384292 5.041547 3.796791 4.927166 2.433690 5.181424 2.810244 4.295770 1.395054 2.420239 1.402604 0.000000 6.507463 5.133253 5.816138 6.582243 4.313170 6.343619 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80367 -14.03355 -9.93241 -9.90685 -9.90354 -9.90218 -9.89575 -9.89510 -9.89470 -9.89283 -9.89213 -9.88756 -9.88146 -1.00403 -0.80751 -0.77302 -0.73538 -0.69095 -0.67457 -0.64147 -0.60620 -0.56026 -0.54150 -0.52768 -0.48076 -0.45373 -0.42933 -0.42538 -0.40713 -0.39440 -0.37815 -0.37718 -0.37003 -0.36598 -0.35413 -0.35018 -0.33263 -0.32803 -0.31521 -0.30114 -0.29098 -0.28379 -0.27489 -0.24503 -0.21228 -0.20453 -0.18839 -0.06086 -0.02566 0.01729 0.03496 0.08713 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85928 0.96000 0.93458 1.00049 1.06964 1.32834 0.29669 0.30042 0.53151 1.16004 0.82992 0.91526 0.79088 0.82319 1.09172 0.90243 0.03407 0.24480 0.29525 1.17422 0.81419 0.72202 0.64758 0.87868 0.89646 0.91536 0.10930 0.17520 0.21868 1.17427 0.81426 0.72142 0.63082 0.88333 0.87890 0.90534 0.12150 0.11070 0.18191 1.17434 0.81381 0.75506 0.39411 0.92645 0.91133 0.76797 -0.11824 -0.20982 0.20374 1.17420 0.81422 0.72086 0.64512 0.91093 0.87258 0.91219 0.17833 0.08443 0.19825 1.17430 0.81373 0.75077 0.46354 0.90281 0.93104 0.79266 -0.04067 -0.14856 0.22226 1.17437 0.81383 0.76680 0.37938 0.92527 0.87027 0.77681 0.02506 0.02981 0.21048 1.17434 0.81399 0.75151 0.53401 0.92723 0.94007 0.76970 0.02819 0.21985 0.25081 1.17432 0.81390 0.74747 0.58537 0.92283 0.95172 0.76208 0.08929 0.24335 0.22941 1.17437 0.81400 0.75748 0.36154 0.92055 0.91700 0.76066 -0.21512 -0.19065 0.20971 1.17437 0.81401 0.75267 0.53626 0.94020 0.92318 0.76468 0.21884 0.08975 0.25062 1.17416 0.81428 0.72433 0.72304 0.90637 0.91567 0.92800 0.20175 0.20956 0.23058 0.51326 0.26299 0.51017 0.26694 0.51216 0.27006 0.51474 0.27519 0.50745 0.26171 0.50615 0.23888 0.51422 0.21159 0.52052 0.24334 0.52067 0.24215 0.51094 0.25761 0.51443 0.26260 0.51078 0.25713 0.47337 0.15078 0.0521 -0.3546 -0.0173 0.3588 -70.6001 -66.0175 -79.3653 1.0223 0.1618 0.7224 1.3942 5.9768 -7.3710 1.0223 0.1618 0.7224 -15.2531 28.8680 -0.4628 20.0147 12.6674 3.1507 6.6784 1.9706 2.3273 3.0492 -2105.9692 -1001.1642 -119.6570 79.5796 15.2235 153.8102 9.6728 7.0189 7.4939 -453.8880 -397.5301 -215.0850 11.1826 9.0498 3.6160 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 0 162.12379999999996 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472474 0.000000 5.007522 4.258346 0.000000 4.163468 3.779069 1.543097 0.000000 4.816756 3.692241 1.522096 2.527177 0.000000 2.679927 2.507122 2.533848 1.542038 2.958075 0.000000 3.690636 2.393835 2.564126 2.900489 1.429001 2.605471 0.000000 2.299275 1.324418 2.939571 2.546802 2.521466 1.520380 1.488176 0.000000 6.090136 4.834569 2.554518 3.794805 1.413995 4.371416 2.443229 3.806928 0.000000 4.280506 2.813031 3.863636 4.291262 2.463064 3.910677 1.422090 2.531642 2.804177 0.000000 5.690866 4.223238 4.393454 5.157420 2.871370 5.081268 2.476737 3.836940 2.459474 1.411791 0.000000 6.456824 5.050624 3.858700 4.936954 2.463495 5.249028 2.831364 4.319471 1.410826 2.428635 1.420060 0.000000 6.623874 5.167211 5.913215 6.629800 4.391126 6.442223 3.868046 5.079229 3.857124 2.549309 1.519763 2.560648 0.000000 6.039047 5.285653 1.105874 2.194977 2.164299 3.502453 3.433068 3.964967 2.678208 4.599882 4.880175 4.071972 6.373535 0.000000 5.186700 4.544983 1.111144 2.172572 2.166617 2.798210 3.077960 3.306328 3.077606 4.346212 4.880273 4.344896 6.373232 1.775407 0.000000 4.440153 4.002180 2.177289 1.107220 2.803569 2.180266 3.095621 2.870686 3.915797 4.331281 5.139947 4.949878 6.549298 2.515422 3.087232 0.000000 4.762038 4.643122 2.190728 1.106090 3.488491 2.177055 3.972139 3.491175 4.670609 5.378060 6.223259 5.908116 7.709977 2.542036 2.494977 1.782912 0.000000 2.900508 2.933453 2.850990 2.184985 3.429109 1.110409 3.175229 2.143115 4.803119 4.450226 5.591646 5.718884 6.945861 3.852258 2.662669 3.095126 2.471317 0.000000 2.341118 2.688601 3.506155 2.203877 3.943258 1.104400 3.439855 2.147612 5.340370 4.610303 5.864833 6.152516 7.142006 4.365225 3.828153 2.504850 2.563590 1.764031 0.000000 3.883748 2.455532 4.728411 4.906763 3.444780 4.229704 2.166225 2.720754 3.899338 1.095348 2.176893 3.428294 2.760260 5.547548 5.167642 4.919463 5.978956 4.753868 4.740139 0.000000 6.983375 5.808437 2.748489 4.141236 2.169212 4.993411 3.436678 4.687286 1.097091 3.901233 3.449406 2.173596 4.732813 2.451068 3.181761 4.276967 4.833972 5.357355 5.974517 4.996406 0.000000 7.542814 6.124029 4.729176 5.899680 3.451198 6.314652 3.928078 5.416192 2.175308 3.425328 2.180696 1.096757 2.768121 4.761542 5.174859 5.875769 6.822463 6.764031 7.225680 4.340607 2.498537 0.000000 6.577548 5.167648 6.399004 7.095330 4.903052 6.704105 4.219770 5.274357 4.512443 2.868150 2.180906 3.302658 1.106099 6.979806 6.712252 7.139676 8.163319 7.078152 7.398392 2.808123 5.419107 3.552148 0.000000 7.658723 6.191440 6.401378 7.279170 4.905753 7.261095 4.656816 5.980952 4.072268 3.467022 2.180770 2.664345 1.103807 6.711130 6.848697 7.186066 8.329926 7.748892 8.021070 3.830370 4.754057 2.409667 1.785190 0.000000 6.649498 5.245482 6.397790 6.913827 4.900900 6.689011 4.228659 5.295951 4.499143 2.881491 2.180829 3.287922 1.106263 6.855635 6.982848 6.680716 8.015201 7.315937 7.250440 2.834380 5.398360 3.526512 1.778692 1.784812 0.000000 0.991241 1.934524 5.910574 5.124437 5.570707 3.657339 4.323192 3.074920 6.761903 4.640820 6.033800 6.961456 6.772962 6.947745 6.088149 5.339377 5.749099 3.847141 3.298028 4.023895 7.714895 8.021532 6.617145 7.849192 6.715862 0.000000 1.1984203 0.6143330 0.4145702 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= 154 154 154 154 154 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 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= 5460 NPrTT= 27807 LenC2= 5148 LenP2D= 17829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.29D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.934288954735 -555.995521137373 -0.061232182638 -556.116288433638 -0.120767296266 -555.784813419625 0.331475014013 -556.128349163594 -0.343535743969 -556.167328823181 -0.038979659587 -556.168031206374 -0.000702383193 -556.168188742263 -0.000157535889 -556.168205369904 -0.000016627641 -556.168206986878 -0.000001616974 -556.168196608942 0.000010377937 -556.168196708608 -0.000000099666 -556.168196721920 -0.000000013312 -556.168196807633 -0.000000085714 -556.168196818849 -0.000000011216 -556.168196819271 -0.000000000422 -556.168196819284 -0.000000000013 -556.168196819290 -0.000000000006 -556.168196819 18 5.538473169360e+02 -2.820949932826e+03 9.481546778082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04885195e-02 -1.39509723e-01 -6.78910928e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035607863 0.028438603 0.000539918 -0.038186850 0.006478576 0.003909136 0.004529137 -0.010541054 -0.000054640 0.002527449 -0.006889284 0.002430035 -0.000091203 -0.008378940 -0.000223115 0.014849843 0.004216004 0.000614263 0.012136598 0.007007757 0.001146999 -0.001834118 -0.014296824 -0.002301453 -0.001198849 -0.003409001 0.000011496 -0.004916106 0.006109578 0.000558618 -0.001240303 0.005503120 -0.000019136 -0.005234275 -0.004111362 -0.000108696 -0.008361577 0.008313557 0.000331177 -0.001326462 0.001330305 -0.001062917 0.002409603 0.000077372 0.000316099 -0.000931128 0.001190921 -0.000923913 0.000416767 0.000085536 -0.001083023 -0.001055946 -0.001698130 0.000262988 -0.004874727 0.000404103 -0.001843057 0.002192044 0.000803528 -0.000200801 0.000225731 -0.005520671 0.000239723 -0.005561953 -0.000597362 0.000237482 0.000191489 0.003535440 -0.003023334 -0.003494599 -0.003159774 0.000073537 0.000226089 0.003459232 0.003021244 0.002995484 -0.018351232 -0.002848629 0.038186850 0.008263650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.174437437278 -556.174815057307 -0.000377620029 -556.174812241906 0.000002815401 -556.174817895228 -0.000005653322 -556.174819223971 -0.000001328744 -556.174878731027 -0.000059507056 -556.174878860147 -0.000000129120 -556.174878788818 0.000000071330 -556.174878941139 -0.000000152321 -556.174878945396 -0.000000004257 -556.174878945714 -0.000000000317 -556.174878945741 -0.000000000027 -556.174878945731 0.000000000010 -556.174878946 13 5.533537530842e+02 -2.805470713594e+03 9.407013993073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794124 -14.037171 -9.939347 -9.913539 -9.910870 -9.910313 -9.900287 -9.899782 -9.899664 -9.899213 -9.897902 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85925 0.96388 0.93582 0.96987 1.07280 1.33331 0.31845 0.29070 0.55378 1.16023 0.82975 0.92496 0.83663 0.77500 1.07849 0.89952 0.06881 0.24096 0.29932 1.17424 0.81420 0.72140 0.66122 0.87453 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0.26029 0.51155 0.26759 0.50799 0.26035 0.48574 0.14732 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.430398 -0.113661 -0.557542 -0.419537 0.385991 -0.478127 0.133959 0.040507 -0.421214 -0.502878 0.464330 -0.437596 -0.812730 0.223743 0.220309 0.216677 0.208885 0.233643 0.260624 0.271622 0.231583 0.230721 0.231625 0.220861 0.231653 0.366949 0.00000 -8.32871949e-02 -2.43943104e-01 3.30827955e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2117 -0.6200 0.0841 0.6606 -70.5215 -66.6479 -79.7733 -0.0016 -0.4610 0.3086 1.7927 5.6664 -7.4591 -0.0016 -0.4610 0.3086 -17.4106 26.2548 5.2728 18.1162 11.4270 2.8328 7.2138 2.4633 -0.5044 -0.9938 -2147.4096 -1019.7834 -128.3807 78.3212 23.3402 150.8739 3.7961 23.3027 17.8702 -462.9509 -406.7686 -219.6428 2.1923 -2.2884 4.7413 0 -556.1748789 7.943E-9 8.789E-5 1.3328361,4.2127976,-5.5456337,-0.0011705,-0.3427335,0.2294162 C01 [X(C11H13N1O1)] -0.0832872 -0.2439431 0.0330828 @ -0.000101236 0.000020811 0.000025631 0.000192964 0.000211439 -0.000079000 0.000055941 -0.000034807 -0.000073725 -0.000093706 -0.000109707 0.000116296 -0.000086964 -0.000070619 0.000001367 0.000191004 0.000171260 -0.000179538 0.000169419 0.000127194 -0.000016503 -0.000179908 -0.000347419 0.000182236 0.000009036 0.000037757 0.000010362 -0.000199076 -0.000018696 -0.000013588 0.000144490 0.000036083 0.000001386 0.000001518 -0.000041832 0.000006123 -0.000134937 0.000097817 0.000005315 -0.000010921 0.000018833 0.000047519 -0.000017982 0.000014890 0.000032165 0.000000164 0.000026106 -0.000007539 -0.000011974 0.000011112 -0.000028090 -0.000018498 -0.000047401 0.000016936 -0.000056484 -0.000007150 0.000014932 0.000058011 -0.000005107 -0.000015301 -0.000020471 -0.000005396 0.000008664 -0.000007292 -0.000002401 -0.000001493 0.000034899 -0.000012800 -0.000003023 0.000033847 -0.000023985 -0.000010972 0.000028030 -0.000014833 -0.000010055 0.000020124 -0.000031150 -0.000030104 162.12379999999996 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000226031 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9572.inp" -scrdir="/scratch/" chk=000226031-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226031 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 14 12 12 12 12 12 12 12 12 12 12 12 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000227 0.000080 0.137261 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.068663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.2406453461 156 364 156 47 47 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 0 162.12379999999996 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472475 0.000000 5.007523 4.258347 0.000000 4.163468 3.779069 1.543098 0.000000 4.816756 3.692241 1.522096 2.527176 0.000000 2.679927 2.507122 2.533848 1.542038 2.958074 0.000000 3.690636 2.393835 2.564127 2.900490 1.429001 2.605471 0.000000 2.299275 1.324417 2.939571 2.546802 2.521466 1.520380 1.488176 0.000000 6.090136 4.834569 2.554518 3.794805 1.413996 4.371416 2.443228 3.806928 0.000000 4.280507 2.813031 3.863636 4.291263 2.463065 3.910677 1.422090 2.531643 2.804177 0.000000 5.690867 4.223238 4.393455 5.157421 2.871371 5.081269 2.476737 3.836941 2.459474 1.411791 0.000000 6.456824 5.050623 3.858700 4.936954 2.463496 5.249027 2.831364 4.319471 1.410825 2.428635 1.420060 0.000000 6.623874 5.167210 5.913215 6.629801 4.391127 6.442223 3.868046 5.079230 3.857124 2.549308 1.519762 2.560648 0.000000 6.039048 5.285653 1.105874 2.194977 2.164300 3.502453 3.433068 3.964967 2.678209 4.599883 4.880176 4.071973 6.373535 0.000000 5.186700 4.544984 1.111144 2.172572 2.166616 2.798210 3.077960 3.306328 3.077607 4.346213 4.880274 4.344897 6.373233 1.775407 0.000000 4.440153 4.002180 2.177289 1.107220 2.803569 2.180265 3.095622 2.870686 3.915797 4.331281 5.139947 4.949878 6.549299 2.515423 3.087232 0.000000 4.762037 4.643122 2.190728 1.106090 3.488490 2.177055 3.972139 3.491174 4.670609 5.378060 6.223259 5.908117 7.709977 2.542037 2.494977 1.782912 0.000000 2.900509 2.933453 2.850990 2.184984 3.429108 1.110408 3.175229 2.143115 4.803119 4.450227 5.591646 5.718883 6.945861 3.852258 2.662668 3.095125 2.471315 0.000000 2.341118 2.688602 3.506155 2.203877 3.943258 1.104400 3.439855 2.147612 5.340370 4.610303 5.864833 6.152515 7.142006 4.365225 3.828152 2.504850 2.563589 1.764031 0.000000 3.883748 2.455531 4.728412 4.906763 3.444780 4.229704 2.166224 2.720754 3.899338 1.095348 2.176894 3.428294 2.760260 5.547549 5.167642 4.919463 5.978956 4.753867 4.740138 0.000000 6.983375 5.808437 2.748489 4.141236 2.169213 4.993411 3.436678 4.687286 1.097092 3.901234 3.449407 2.173596 4.732814 2.451068 3.181761 4.276968 4.833972 5.357355 5.974517 4.996407 0.000000 7.542815 6.124029 4.729176 5.899681 3.451199 6.314653 3.928078 5.416192 2.175308 3.425328 2.180696 1.096757 2.768121 4.761543 5.174860 5.875770 6.822464 6.764031 7.225680 4.340608 2.498538 0.000000 6.577548 5.167647 6.399004 7.095330 4.903052 6.704104 4.219770 5.274357 4.512443 2.868149 2.180906 3.302658 1.106099 6.979806 6.712252 7.139675 8.163319 7.078151 7.398392 2.808124 5.419108 3.552148 0.000000 7.658723 6.191439 6.401378 7.279170 4.905753 7.261095 4.656816 5.980953 4.072268 3.467022 2.180770 2.664345 1.103807 6.711130 6.848697 7.186066 8.329926 7.748892 8.021071 3.830371 4.754057 2.409666 1.785191 0.000000 6.649498 5.245481 6.397790 6.913828 4.900901 6.689011 4.228659 5.295951 4.499142 2.881490 2.180828 3.287922 1.106262 6.855635 6.982848 6.680716 8.015201 7.315937 7.250440 2.834380 5.398360 3.526512 1.778692 1.784812 0.000000 0.991241 1.934524 5.910575 5.124436 5.570706 3.657339 4.323192 3.074920 6.761902 4.640820 6.033800 6.961455 6.772962 6.947745 6.088148 5.339376 5.749098 3.847141 3.298027 4.023894 7.714894 8.021532 6.617144 7.849191 6.715861 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,4,3,6,12,9,10,11,5,7,8,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26ON2CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6s7;s5;s7;s10;s9s11;s11;s3;s3;s4;s4;s6;s6;s10;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1984201 0.6143330 0.4145701 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= 5460 NPrTT= 27807 LenC2= 5148 LenP2D= 17829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.29D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.954223836103 -556.005375110786 -0.051151274683 -556.112930712703 -0.107555601917 -555.735791334267 0.377139378436 -556.132332118947 -0.396540784680 -556.173019386077 -0.040687267130 -556.174427556447 -0.001408170370 -556.174689934822 -0.000262378374 -556.174710034151 -0.000020099330 -556.174712531234 -0.000002497083 -556.174821609696 -0.000109078463 -556.174821658677 -0.000000048980 -556.174821707395 -0.000000048719 -556.174821793807 -0.000000086411 -556.174821806107 -0.000000012301 -556.174821806707 -0.000000000600 -556.174821806742 -0.000000000035 -556.174821806750 -0.000000000008 -556.174821807 18 5.533540713228e+02 -2.805471130933e+03 9.407015924578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 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= 6.32D-15 1.23D-09 XBig12= 3.79D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.20D+02 2.22D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 3.43D-01 9.98D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.23D-04 1.26D-03. 46 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.55D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.15D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 6.43D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.699 10.271 151.497 1.475 -2.630 68.928 320.698 50.594 313.033 4.823 -8.790 111.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.700S Sat Dec 9 02:36:31 2017 -18.79413 -14.03717 -9.93935 -9.91353 -9.91086 -9.91030 -9.90028 -9.89978 -9.89966 -9.89920 -9.89790 -9.89417 -9.88821 -0.97097 -0.80660 -0.76983 -0.73312 -0.68893 -0.67209 -0.64041 -0.60697 -0.56013 -0.54360 -0.52272 -0.47545 -0.44902 -0.42855 -0.42431 -0.40517 -0.38841 -0.37705 -0.37269 -0.36849 -0.36534 -0.35445 -0.34513 -0.33501 -0.32832 -0.30935 -0.30190 -0.29233 -0.28521 -0.27938 -0.24513 -0.22094 -0.20826 -0.19054 -0.06851 -0.02979 0.01134 0.02468 0.07520 0.08955 0.10140 0.10472 0.10989 0.11596 0.13037 0.14374 0.15339 0.15802 0.16358 0.16922 0.17649 0.18392 0.18534 0.18828 0.19587 0.20521 0.22255 0.23485 0.25194 0.25671 0.25857 0.26234 0.27657 0.28496 0.29297 0.30087 0.30433 0.32613 0.33822 0.33887 0.35394 0.36295 0.37338 0.38739 0.38881 0.40240 0.40684 0.41425 0.41976 0.43525 0.44167 0.45103 0.45780 0.46043 0.48355 0.49679 0.50350 0.50870 0.54569 0.55275 0.57438 0.60204 0.60973 0.62330 0.63312 0.64476 0.67119 0.69172 0.70420 0.72289 0.74461 0.79053 0.80417 0.86284 0.88256 0.89623 0.90511 0.95503 0.96950 0.98189 0.99250 1.02332 1.04402 1.07026 1.07709 1.08530 1.11796 1.12377 1.15484 1.16173 1.19824 1.21207 1.23559 1.28609 1.35120 1.37850 1.39947 1.44417 1.45249 1.63050 22.32405 22.52235 22.57947 22.60025 22.62649 22.64303 22.67063 22.68138 22.72041 22.73418 22.80665 31.51091 41.45267 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.430404 -0.113645 -0.557473 -0.419599 0.386113 -0.478152 0.133922 0.040461 -0.421137 -0.502856 0.464322 -0.437643 -0.812719 0.223733 0.220277 0.216676 0.208892 0.233632 0.260631 0.271596 0.231561 0.230728 0.231619 0.220860 0.231650 0.366954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.063450 -0.113645 -0.113462 0.005970 0.386113 0.016111 0.133922 0.040461 -0.189576 -0.231260 0.464322 -0.206915 -0.128589 0.00000 7.55225770e-02 2.47596834e-01 2.26813833e-02 1.76699379e+02 1.02709812e+01 1.51496715e+02 1.47464009e+00 -2.62971883e+00 6.89278658e+01 -33.9114 -13.9078 0.0004 0.0005 0.0006 6.4435 10.5273 41.1690 113.5004 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 -33.8918 40.9444 113.4987 124.2097 171.2126 237.3332 262.8631 283.5798 338.4945 349.5740 398.8901 408.7724 437.7066 449.3184 468.0859 520.6065 541.4222 615.2281 642.4113 707.4853 717.7504 753.1878 815.4916 835.5707 863.0658 894.7124 911.4761 923.0040 932.8232 963.7458 1001.9929 1042.4955 1050.8007 1063.3913 1088.0084 1140.7709 1147.9811 1181.0835 1202.2008 1212.8622 1241.4147 1244.1940 1274.9210 1319.8130 1327.8501 1348.1350 1359.2177 1378.0080 1398.2861 1417.0589 1447.7704 1460.0728 1470.7795 1473.4491 1477.6813 1493.3233 1562.3445 1578.7218 1624.9741 2954.0360 2970.0636 2977.0975 2991.9879 3033.5961 3049.7548 3056.1598 3056.8680 3082.3867 3112.5774 3137.1679 3144.4250 3569.2941 1.0278 2.9852 3.6034 3.1810 4.5083 2.3462 5.4979 3.6387 2.4432 4.7876 1.8421 4.1109 2.1781 2.9500 2.9451 2.8049 2.5672 3.5963 5.0925 3.6516 4.5353 3.2554 1.4189 3.3629 1.6825 2.5448 3.4430 1.3759 2.7629 1.3716 1.4529 2.5667 1.5621 1.9535 2.0109 1.2401 1.3312 1.7568 2.1480 1.7545 1.3012 1.6229 1.3441 1.9953 1.4415 1.4933 1.7190 5.9927 1.2581 3.2595 1.1540 1.1111 1.0458 1.0981 1.1396 2.7398 6.3162 6.2292 7.0488 1.0665 1.0677 1.0370 1.0612 1.0930 1.0945 1.0977 1.1006 1.0988 1.0870 1.0960 1.0922 1.0673 0.0007 0.0029 0.0273 0.0289 0.0779 0.0779 0.2238 0.1724 0.1649 0.3447 0.1727 0.4047 0.2459 0.3509 0.3802 0.4479 0.4434 0.8020 1.2383 1.0769 1.3766 1.0881 0.5560 1.3834 0.7384 1.2002 1.6853 0.6907 1.4165 0.7506 0.8595 1.6435 1.0162 1.3015 1.4025 0.9508 1.0336 1.4439 1.8291 1.5206 1.1815 1.4802 1.2872 2.0478 1.4975 1.5991 1.8711 6.7046 1.4493 3.8563 1.4251 1.3955 1.3328 1.4047 1.4660 3.5998 9.0837 9.1473 10.9662 5.4835 5.5493 5.4154 5.5972 5.9266 5.9978 6.0408 6.0596 6.1511 6.2047 6.3552 6.3628 8.0112 0.4425 0.1576 0.4037 3.3023 0.9558 0.2899 1.8971 0.8323 1.7679 3.7375 58.3969 1.0164 41.9155 1.1879 19.8208 46.3776 1.7450 5.1892 18.6328 1.6238 1.3608 2.1132 33.7789 74.7882 48.6488 8.8945 34.1497 4.9181 34.4672 1.8624 2.4778 1.7024 13.1946 1.5002 9.0873 2.5634 2.1089 2.0686 31.0975 4.0456 2.7514 68.6559 18.4847 4.2200 2.0843 4.0201 2.7943 1.3755 7.7731 10.5196 6.3805 13.2332 12.9763 7.8738 14.5862 28.7904 12.2816 0.6355 0.8497 30.6254 10.3670 39.1268 37.8478 40.1594 33.9443 18.7148 34.9994 20.2880 12.5890 30.4917 5.1550 63.1574 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 -0.31 -0.36 0.36 0.00 -0.05 -0.53 0.31 0.42 0.29 0.00 0.00 -0.01 0.01 -0.03 0.11 0.00 0.00 0.17 0.03 0.04 0.10 -0.07 -0.02 -0.10 0.01 0.01 0.07 0.01 0.02 -0.25 0.00 0.01 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