Gaussian 09 GINC-KIMIK2068 CBGUSER 000265524 EM64L-G09RevD.01 5-Mar-2018 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 218.1439999999999 0 1 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8530.inp" -scrdir="/scratch/" chk=000265524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265524 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 17 17 17 10 16 17 16 6 7 6 8 11 13 9 10 9 18 19 12 14 22 16 20 21 15 23 15 24 25 26 27 28 1.2059 1.3765 1.4536 1.2052 1.3875 1.3321 1.4265 1.428 1.4303 1.436 1.4316 1.5181 1.3732 1.0909 1.0923 1.5091 1.3714 1.0897 1.5024 1.1172 1.122 1.3698 1.0913 1.4292 1.0902 1.0905 1.0948 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 1 1 7 5 5 14 10 10 10 16 16 20 6 6 15 11 11 15 13 13 14 2 2 3 2 2 2 26 26 27 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 11 11 5 13 13 9 10 10 9 18 18 8 19 19 7 12 12 14 22 22 16 20 21 20 21 21 15 23 23 15 24 24 14 25 25 3 12 12 26 27 28 27 28 28 116.7166 118.1738 118.0939 118.8641 123.0418 121.7327 118.4491 119.8181 123.6529 117.8967 118.4448 119.6894 119.1988 121.1115 118.6552 118.9023 122.4401 120.502 124.2498 115.2477 120.2096 118.6696 121.1208 113.7355 110.4319 108.3656 109.1241 110.8237 103.9116 119.5938 118.2874 122.1188 120.7668 120.8081 118.4251 120.7475 120.7635 118.489 122.7155 108.2053 129.0052 102.6799 110.2926 108.6557 112.1239 111.9028 110.8493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 18 18 1 1 1 7 7 7 5 5 22 22 10 10 20 20 21 21 6 6 23 23 11 11 24 24 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 17 17 17 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 3 12 26 27 28 5 13 9 10 4 13 4 13 9 18 9 18 14 22 14 22 15 23 15 23 8 19 8 19 1 12 1 12 7 19 7 19 16 20 21 16 20 21 15 24 15 24 2 3 2 3 2 3 14 25 14 25 13 25 13 25 -4.4914 178.3807 168.6728 49.0186 -72.6729 -0.3847 179.7337 -0.0045 -179.1238 0.4114 -179.7086 -179.718 0.162 -0.045 179.7534 -179.9098 -0.1114 -0.0881 179.946 179.7757 -0.1902 179.7493 -0.2781 -0.1347 179.8379 0.3603 -179.0919 179.4751 0.0229 158.61 -21.154 -20.5563 159.6797 -0.3179 179.1138 179.8876 -0.6806 11.0037 134.0775 -112.7182 -169.2422 -46.1684 67.0359 -0.0146 -179.985 179.9504 -0.0199 -101.5557 81.5541 134.6581 -42.2321 20.8212 -156.069 0.0314 -179.991 -179.9402 0.0374 0.044 -179.9341 -179.9849 0.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6710 LenP2D= 22261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00151 0.00343 0.00607 0.01693 0.01706 0.01769 0.01802 0.01915 0.01952 0.01974 0.01996 0.02058 0.02084 0.02093 0.02164 0.02177 0.02280 0.02304 0.03380 0.03932 0.04806 0.06210 0.09959 0.10178 0.10566 0.13405 0.14583 0.15968 0.15999 0.15999 0.16000 0.16003 0.16012 0.16091 0.16184 0.18799 0.22000 0.22370 0.22703 0.23445 0.24218 0.24496 0.24761 0.24999 0.25022 0.25096 0.25821 0.27616 0.29682 0.31299 0.31437 0.31788 0.32635 0.34242 0.34259 0.34329 0.34572 0.34663 0.34724 0.34765 0.34798 0.34901 0.36476 0.38433 0.38823 0.39538 0.40458 0.40512 0.42065 0.45614 0.48797 0.49118 0.50253 0.52107 0.56526 0.85702 0.94702 RFO step: Lambda=-5.34028694D-09. 1 2 3 0.00174395 0.00000180 0.00000000 0.00000082 0.00000003 0.00000003 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 R28 R29 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 2.38190 2.63635 2.80209 2.36210 2.61736 2.55584 2.74457 2.71110 2.70418 2.70690 2.71395 2.85149 2.63157 2.07119 2.06573 2.89877 2.64071 2.07202 2.86447 2.08487 2.08605 2.63890 2.06776 2.70771 2.06995 2.06963 2.07648 2.08463 2.08370 2.01551 2.06020 2.05331 2.07876 2.15112 2.13287 2.06720 2.08311 2.15753 2.04875 2.07690 2.08857 2.08545 2.10916 2.07389 2.06574 2.14355 2.10576 2.14540 2.03202 2.10038 2.07955 2.10325 1.95268 1.89600 1.89031 1.91952 1.93942 1.86312 2.09810 2.05619 2.12889 2.10324 2.09557 2.08437 2.10277 2.09577 2.08464 2.15536 1.92430 2.20348 1.82923 1.92539 1.91828 1.94158 1.94114 1.90725 -0.06745 3.06543 -3.11895 1.07269 -1.03158 0.00011 3.14146 0.00081 -3.13929 -0.00086 3.14097 3.14050 -0.00085 0.00073 -3.14067 -3.14062 0.00117 0.00018 3.14148 3.14153 -0.00035 -3.14040 0.00097 0.00096 -3.14086 -0.00093 3.14033 3.13915 -0.00278 -3.13866 0.00196 0.00436 -3.13821 0.00010 -3.14114 3.14149 0.00025 0.02763 2.14997 -2.11584 -3.11296 -0.99062 1.02676 0.00040 3.14148 -3.14090 0.00018 -1.49005 1.64254 2.68439 -0.46621 0.62525 -2.52534 -0.00039 3.14151 3.14144 0.00015 -0.00030 3.14098 -3.14138 -0.00010 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00007 -0.00003 0.00011 0.00011 0.00010 0.00003 -0.00015 0.00005 0.00004 -0.00009 0.00010 -0.00007 0.00012 0.00005 0.00005 0.00003 0.00003 -0.00008 -0.00004 -0.00006 -0.00001 0.00010 0.00009 -0.00008 -0.00008 -0.00009 -0.00003 -0.00007 -0.00001 -0.00026 -0.00029 -0.00027 -0.00030 0.00003 -0.00003 0.00003 -0.00003 -0.00154 -0.00158 -0.00160 -0.00151 -0.00155 -0.00157 0.00000 0.00004 -0.00004 -0.00001 0.00101 0.00105 0.00102 0.00106 0.00109 0.00114 0.00001 0.00002 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00004 -0.00004 -0.00013 0.00072 0.00075 0.00076 0.00005 0.00012 -0.00012 0.00010 0.00002 -0.00006 -0.00002 -0.00009 -0.00002 -0.00006 0.00002 -0.00002 0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00012 0.00008 -0.00011 -0.00015 0.00009 0.00001 0.00030 0.00021 -0.00004 0.00000 0.00000 0.00004 -0.00040 -0.00044 -0.00047 -0.00032 -0.00036 -0.00038 -0.00001 -0.00003 0.00003 0.00001 0.00070 0.00061 0.00076 0.00067 0.00073 0.00064 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00007 0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00003 -0.00007 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00002 0.00007 -0.00005 -0.00002 -0.00004 -0.00012 -0.00016 0.00083 0.00087 0.00086 0.00009 -0.00003 -0.00006 0.00014 -0.00007 0.00004 -0.00009 0.00003 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00008 -0.00003 -0.00003 0.00003 0.00005 -0.00018 -0.00016 -0.00017 -0.00028 0.00003 -0.00009 -0.00001 -0.00003 0.00003 0.00001 -0.00194 -0.00202 -0.00207 -0.00182 -0.00191 -0.00195 -0.00001 0.00001 -0.00002 0.00000 0.00170 0.00166 0.00177 0.00173 0.00182 0.00178 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 2.38187 2.63631 2.80202 2.36215 2.61739 2.55581 2.74455 2.71111 2.70418 2.70689 2.71396 2.85153 2.63157 2.07118 2.06573 2.89876 2.64071 2.07202 2.86443 2.08489 2.08604 2.63891 2.06776 2.70770 2.06995 2.06963 2.07648 2.08464 2.08370 2.01555 2.06019 2.05332 2.07876 2.15111 2.13287 2.06720 2.08312 2.15755 2.04875 2.07688 2.08856 2.08545 2.10917 2.07388 2.06574 2.14357 2.10576 2.14546 2.03196 2.10038 2.07955 2.10325 1.95275 1.89595 1.89034 1.91945 1.93947 1.86309 2.09810 2.05620 2.12889 2.10324 2.09556 2.08438 2.10277 2.09577 2.08465 2.15534 1.92428 2.20353 1.82924 1.92541 1.91835 1.94153 1.94113 1.90722 -0.06757 3.06527 -3.11812 1.07355 -1.03072 0.00019 3.14143 0.00074 -3.13915 -0.00093 3.14101 3.14041 -0.00083 0.00076 -3.14067 -3.14058 0.00118 0.00018 3.14149 3.14151 -0.00037 -3.14033 0.00105 0.00093 -3.14089 -0.00090 3.14038 3.13897 -0.00294 -3.13882 0.00168 0.00439 -3.13830 0.00009 -3.14117 3.14152 0.00026 0.02569 2.14795 -2.11790 -3.11479 -0.99253 1.02481 0.00039 3.14149 -3.14092 0.00018 -1.48835 1.64420 2.68616 -0.46448 0.62707 -2.52357 -0.00037 3.14152 3.14145 0.00015 -0.00030 3.14100 -3.14140 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.007319 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 17 17 17 10 16 17 16 6 7 6 8 11 13 9 10 9 18 19 12 14 22 16 20 21 15 23 15 24 25 26 27 28 1.2604 1.3951 1.4828 1.25 1.385 1.3525 1.4524 1.4347 1.431 1.4324 1.4362 1.5089 1.3926 1.096 1.0931 1.534 1.3974 1.0965 1.5158 1.1033 1.1039 1.3964 1.0942 1.4329 1.0954 1.0952 1.0988 1.1031 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 1 1 7 5 5 14 10 10 10 16 16 20 6 6 15 11 11 15 13 13 14 2 2 3 2 2 2 26 26 27 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 8 11 11 5 13 13 9 10 10 9 18 18 8 19 19 7 12 12 14 22 22 16 20 21 20 21 21 15 23 23 15 24 24 14 25 25 3 12 12 26 27 28 27 28 28 115.48 118.0407 117.6458 119.1042 123.25 122.2047 118.4418 119.3535 123.6173 117.3849 118.9978 119.6661 119.4878 120.8461 118.8254 118.3583 122.8162 120.6513 122.9226 116.426 120.3431 119.1495 120.5074 111.8806 108.6329 108.3069 109.9804 111.1206 106.7489 120.2123 117.811 121.9767 120.507 120.0672 119.4258 120.4799 120.0789 119.4413 123.4931 110.2545 126.2503 104.8073 110.3169 109.9093 111.2444 111.2192 109.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 18 18 1 1 1 7 7 7 5 5 22 22 10 10 20 20 21 21 6 6 23 23 11 11 24 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 16 16 17 17 17 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 3 12 26 27 28 5 13 9 10 4 13 4 13 9 18 9 18 14 22 14 22 15 23 15 23 8 19 8 19 1 12 1 12 7 19 7 19 16 20 21 16 20 21 15 24 15 24 2 3 2 3 2 3 14 25 14 25 13 25 13 -3.8649 175.6364 -178.7028 61.4604 -59.105 0.0061 179.9924 0.0463 -179.8679 -0.0495 179.9643 179.9373 -0.0489 0.0417 -179.947 -179.9445 0.0669 0.0103 179.9937 179.9963 -0.0203 -179.9317 0.0554 0.055 -179.9579 -0.0531 179.9277 179.8598 -0.1594 -179.8319 0.1122 0.2498 -179.8062 0.0058 -179.9741 179.9943 0.0144 1.583 123.1842 -121.2285 -178.3597 -56.7585 58.8288 0.0229 179.9934 -179.9603 0.0102 -85.3738 94.1104 153.8041 -26.7117 35.8242 -144.6915 -0.0222 179.9954 179.9912 0.0088 -0.0173 179.9652 -179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 218.1439999999999 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454551 0.000000 3.375465 2.267239 0.000000 3.510721 4.956622 5.153638 0.000000 4.998997 7.278762 7.235580 2.458134 0.000000 4.680338 6.333014 6.481962 1.387533 1.426546 0.000000 2.370071 4.638408 4.600631 1.332127 2.767083 2.333499 0.000000 4.210232 7.022543 6.799612 2.829956 1.428044 2.448066 2.412597 0.000000 2.850015 5.809733 5.550464 2.436728 2.422318 2.780756 1.431590 1.373221 0.000000 1.205886 3.285273 3.260810 2.443697 4.285105 3.722198 1.518119 3.790109 2.534658 0.000000 6.415696 8.654400 8.620226 3.744630 1.430296 2.459819 4.195438 2.512456 3.749967 5.713410 0.000000 2.404145 2.333290 2.447208 2.829913 5.123445 4.204611 2.556644 4.948546 3.841416 1.509098 6.494764 0.000000 5.918184 7.023560 7.333446 2.426063 2.476784 1.436019 3.637526 3.767220 4.216747 4.868201 2.831067 5.017868 0.000000 7.309203 9.125423 9.226587 4.196903 2.429090 2.809721 4.984661 3.752233 4.850839 6.463943 1.371418 7.001375 2.433257 0.000000 7.093735 8.388062 8.646469 3.674959 2.822213 2.425130 4.757961 4.249222 5.040375 6.104381 2.434907 6.358628 1.369776 1.429221 0.000000 2.826984 1.376512 1.205159 4.325741 6.559196 5.700816 3.887489 6.233578 5.005728 2.521869 7.950303 1.502406 6.504822 8.496254 7.850683 0.000000 4.480173 1.453559 2.697889 6.394964 8.684714 7.776036 5.993442 8.341239 7.072736 4.559462 10.074694 3.697870 8.472199 10.573609 9.838157 2.409708 0.000000 4.914394 7.950378 7.627855 3.920802 2.179280 3.437259 3.417485 1.090877 2.150305 4.682364 2.751175 5.929909 4.650123 4.113720 4.900687 7.139502 9.220049 0.000000 2.554745 5.879593 5.464812 3.397422 3.433085 3.871016 2.180429 2.165231 1.092341 2.709214 4.669918 4.155463 5.306628 5.853034 6.120541 5.060606 7.003018 2.522887 0.000000 3.191597 3.169726 2.725453 2.743278 4.955180 3.983530 2.734164 4.933838 3.991350 2.168542 6.249696 1.117183 4.673692 6.667111 5.979769 2.145950 4.438880 5.927786 4.436142 0.000000 3.066857 2.383538 3.293462 2.728796 5.161976 4.056329 2.859946 5.218085 4.257110 2.145543 6.464371 1.122032 4.644449 6.807537 6.011064 2.171342 3.829220 6.258114 4.731020 1.763464 0.000000 6.908038 9.430426 9.295074 4.625575 2.174556 3.441316 4.848835 2.742344 4.105751 6.347974 1.089702 7.275974 3.920756 2.147793 3.431587 8.686005 10.822039 2.529791 4.855618 7.064457 7.334188 0.000000 6.051903 6.589509 7.056267 2.626981 3.453012 2.176802 3.954355 4.623265 4.826852 4.926851 3.922154 4.759813 1.091321 3.438005 2.157972 6.182257 8.012631 5.584327 5.885587 4.390018 4.223823 5.011789 0.000000 8.369280 10.208340 10.301400 5.286371 3.426256 3.899528 6.058250 4.652203 5.837941 7.545934 2.144987 8.087456 3.402518 1.090243 2.171344 9.582061 11.657863 4.837417 6.798675 7.729378 7.880947 2.493009 4.319577 0.000000 8.042508 9.050077 9.392048 4.566130 3.912177 3.424886 5.734705 5.339525 6.108860 7.009592 3.404924 7.111625 2.143261 2.172259 1.090501 8.578351 10.486899 5.970934 7.193878 6.688102 6.668948 4.311269 2.507826 2.468346 0.000000 5.173819 2.002511 3.727293 6.838809 9.168025 8.188514 6.562410 8.916828 7.695796 5.206813 10.524846 4.325496 8.774505 10.942486 10.132934 3.252195 1.094804 9.823654 7.691436 5.105402 4.184581 11.311624 8.237542 12.013225 10.716616 0.000000 5.090454 2.101316 2.532359 6.829617 9.147692 8.203893 6.480300 8.839169 7.583325 5.069970 10.526909 4.034911 8.847793 10.989583 10.214726 2.631200 1.094893 9.728848 7.531781 4.541086 4.278945 11.292205 8.343791 12.069628 10.830355 1.816664 0.000000 4.256849 2.080757 2.873799 6.727839 8.870178 8.107258 6.121592 8.356745 7.029923 4.622907 10.287060 4.081964 8.948137 10.910092 10.296586 2.774376 1.094812 9.148732 6.794701 4.909317 4.378375 10.950041 8.601050 11.998826 11.022562 1.814234 1.802960 0.000000 1.3381271 0.1996347 0.1808314 -10.00271 -9.95811 -9.95794 -9.94107 -9.93956 -9.93569 -9.92711 -9.92613 -9.92547 -9.92450 -9.92100 -9.91540 -1.02587 -0.99936 -0.94402 -0.89252 -0.79835 -0.75476 -0.72618 -0.70528 -0.69338 -0.65275 -0.61452 -0.59183 -0.56446 -0.53707 -0.49906 -0.49214 -0.47802 -0.46752 -0.44894 -0.42688 -0.42470 -0.42356 -0.41320 -0.40591 -0.40022 -0.38951 -0.38156 -0.37900 -0.37453 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1.40005 1.41823 1.46262 1.48414 1.64234 1.64630 1.69778 22.26625 22.42798 22.47739 22.50083 22.51411 22.54776 22.55797 22.61324 22.65214 22.66458 22.67456 22.74686 22.76993 31.55023 41.50376 41.52504 41.53698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13246 0.85919 0.97630 0.84324 1.29241 1.13149 0.97919 0.36375 0.25865 0.31527 1.13237 0.85930 0.95366 0.86717 1.02890 1.22850 1.17895 0.20120 0.44382 0.35881 1.13245 0.85922 0.97530 0.83032 1.25575 1.04317 1.11238 0.35948 0.34455 0.28455 1.15972 0.83027 0.88376 0.76702 0.99232 1.11826 0.82509 -0.02554 0.17479 0.28036 1.17433 0.81387 0.76029 0.39450 0.93153 0.92311 0.76899 -0.18126 -0.20613 0.20787 1.17435 0.81381 0.76452 0.39927 0.86576 0.94230 0.78381 0.12446 0.00579 0.21462 1.17438 0.81387 0.76884 0.43316 0.91648 0.89402 0.77200 -0.04191 0.04206 0.22974 1.17438 0.81397 0.75677 0.53784 0.94658 0.93788 0.73648 0.05562 0.11625 0.23036 1.17435 0.81402 0.75521 0.52482 0.94031 0.94281 0.74689 0.02971 0.14020 0.21979 1.17457 0.81369 0.79734 0.33016 0.92240 0.86292 0.70482 0.06814 0.04447 0.13640 1.17435 0.81402 0.75416 0.53658 0.91725 0.95148 0.76274 0.08140 0.15362 0.24092 1.17416 0.81408 0.72534 0.68945 0.86889 0.91607 0.94119 0.09878 0.14589 0.23015 1.17438 0.81399 0.75752 0.53072 0.94178 0.93191 0.74751 0.02613 0.17594 0.22290 1.17439 0.81410 0.75622 0.53311 0.94980 0.92114 0.74696 0.15531 -0.04233 0.23490 1.17439 0.81411 0.75735 0.52629 0.93423 0.93535 0.74971 -0.00952 0.09309 0.23955 1.17454 0.81382 0.80193 0.23028 0.91760 0.75382 0.80339 0.04974 0.13935 0.08402 1.17433 0.81433 0.75372 0.66097 0.68131 0.98297 0.98666 0.05223 0.20476 0.19241 0.51652 0.23140 0.50946 0.21573 0.49566 0.24231 0.49080 0.22254 0.51762 0.23979 0.51320 0.21855 0.51764 0.24494 0.51721 0.24294 0.51544 0.25395 0.51225 0.24665 0.51392 0.24243 4.1692 -1.2782 0.7440 4.4238 -78.6497 -90.2820 -104.7765 9.2779 -6.8367 0.2806 12.5864 0.9541 -13.5405 9.2779 -6.8367 0.2806 32.1022 26.8167 15.0409 32.9301 -35.7120 46.2702 7.4061 7.4355 -0.3085 -0.2938 -5281.2937 -861.7219 -250.8370 109.3487 -299.9369 -48.8235 -15.9326 -100.4984 -12.0290 -1106.1949 -1235.0223 -208.7759 1.5258 -13.6129 1.2034 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 0 0 218.1439999999999 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246526 0.000000 3.443983 2.330951 0.000000 3.593814 4.991396 5.151988 0.000000 5.063407 7.197289 7.404743 2.484319 0.000000 4.752792 6.341064 6.513614 1.385046 1.452362 0.000000 2.409336 4.524355 4.721850 1.352492 2.795101 2.347088 0.000000 4.243628 6.833879 7.064426 2.857913 1.434652 2.470063 2.435227 0.000000 2.852932 5.579389 5.808294 2.458166 2.444408 2.798845 1.436162 1.392569 0.000000 1.260446 3.169532 3.352275 2.446134 4.304043 3.720590 1.508944 3.809322 2.537829 0.000000 6.481920 8.581028 8.789030 3.768226 1.430991 2.485734 4.223986 2.521354 3.775160 5.732672 0.000000 2.458347 2.389173 2.469993 2.819021 5.173307 4.201604 2.586541 5.021514 3.905821 1.533961 6.541702 0.000000 6.002250 7.132982 7.272901 2.420748 2.490146 1.432431 3.650356 3.781658 4.231273 4.865623 2.850568 4.991501 0.000000 7.407958 9.144922 9.329123 4.228622 2.453741 2.844053 5.030245 3.786126 4.897110 6.497095 1.397404 7.040120 2.456218 0.000000 7.201831 8.496506 8.648106 3.699954 2.847687 2.452562 4.799232 4.281120 5.081044 6.131259 2.457377 6.369899 1.396447 1.432857 0.000000 2.805866 1.395094 1.249972 4.324739 6.617878 5.709467 3.908908 6.309970 5.064317 2.526618 8.010223 1.515812 6.494658 8.551139 7.878488 0.000000 4.239041 1.482802 2.739987 6.442632 8.613547 7.801253 5.889864 8.151886 6.841570 4.455767 10.012220 3.761951 8.606202 10.613427 9.974192 2.434098 0.000000 4.930957 7.708125 7.951208 3.953934 2.192601 3.468787 3.441357 1.096024 2.169257 4.704045 2.769412 6.015348 4.675316 4.157915 4.941728 7.229515 8.965774 0.000000 2.508392 5.555652 5.793904 3.416634 3.457148 3.889321 2.179195 2.187277 1.093139 2.710609 4.699481 4.229188 5.321410 5.903645 6.163192 5.126001 6.662912 2.547058 0.000000 3.167943 3.296624 2.674122 2.711451 5.099841 4.007289 2.813092 5.137307 4.174177 2.156771 6.396994 1.103265 4.625324 6.768770 5.999967 2.158183 4.557354 6.167326 4.639607 0.000000 3.154465 2.516203 3.287470 2.737719 5.117152 4.032505 2.823516 5.146061 4.177905 2.152995 6.415508 1.103892 4.656746 6.792416 6.028953 2.173050 3.980232 6.173125 4.635908 1.771357 0.000000 6.974856 9.312250 9.536408 4.662185 2.185976 3.477724 4.889640 2.762315 4.144427 6.381825 1.096466 7.348496 3.947034 2.170397 3.455249 8.772078 10.707279 2.557459 4.900750 7.263696 7.278694 0.000000 6.140017 6.788818 6.890937 2.614579 3.469569 2.170647 3.962363 4.638904 4.838167 4.917697 3.944508 4.701073 1.094213 3.461695 2.183061 6.141166 8.239172 5.609942 5.895295 4.240322 4.276936 5.040952 0.000000 8.467997 10.230324 10.416860 5.323657 3.448096 3.939305 6.106022 4.681224 5.882726 7.582347 2.164800 8.133457 3.440025 1.095371 2.189773 9.645260 11.700524 4.874140 6.847600 7.845776 7.869131 2.502825 4.360727 0.000000 8.150380 9.199035 9.330892 4.582406 3.942756 3.447487 5.770952 5.376321 6.149605 7.028341 3.441106 7.099974 2.163925 2.189803 1.095203 8.583275 10.670036 6.020447 7.236775 6.660416 6.691599 4.349918 2.524896 2.509334 0.000000 4.794087 2.058868 3.804699 6.943018 9.024968 8.253047 6.390307 8.550675 7.274124 5.039069 10.396663 4.444746 9.050251 11.002498 10.387109 3.313197 1.098825 9.329200 7.073491 5.341739 4.448713 11.067757 8.701103 12.073211 11.077244 0.000000 5.030786 2.133428 2.719876 6.924297 9.225140 8.294189 6.520819 8.873821 7.587771 5.101724 10.609613 4.147867 8.974641 11.112704 10.363168 2.737238 1.103138 9.742740 7.490237 4.744072 4.364175 11.367137 8.492348 12.199909 10.983729 1.817353 0.000000 4.006329 2.127927 2.729512 6.726215 8.771046 8.085672 5.992474 8.157355 6.791836 4.500403 10.194744 4.083491 9.013642 10.905937 10.369823 2.713682 1.102646 8.892668 6.459544 4.851290 4.534155 10.816239 8.738459 11.996447 11.132544 1.816674 1.798862 0.000000 1.3413081 0.1971676 0.1799101 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6711 LenP2D= 22203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.64D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.121936322159 -781.206287047301 -0.084350725142 -781.292691126903 -0.086404079601 -780.849115404978 0.443575721924 -781.369595771461 -0.520480366483 -781.404938278534 -0.035342507073 -781.406638666587 -0.001700388053 -781.406694907243 -0.000056240656 -781.406712300295 -0.000017393052 -781.406716197685 -0.000003897390 -781.406697236064 0.000018961621 -781.406697377310 -0.000000141246 -781.406697378320 -0.000000001010 -781.406697484843 -0.000000106523 -781.406697488930 -0.000000004086 -781.406697489081 -0.000000000151 -781.406697489132 -0.000000000051 -781.406697489151 -0.000000000020 -781.406697489 18 7.785502487607e+02 -3.991801131012e+03 1.348051229287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64030448e+00 -5.02865152e-01 2.92708493e-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 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.042007632 0.064520724 0.024810626 0.007182263 -0.007224996 0.015886158 -0.028477287 0.030960549 -0.055800504 0.006032555 -0.014745118 -0.002977013 0.009119486 0.006403223 0.000236349 -0.009636796 -0.013135526 0.000270479 -0.007596536 0.009639685 0.000828057 0.013242577 0.002596607 -0.000095323 -0.014492753 0.004594021 0.001806516 0.045116154 -0.052926149 -0.022666726 -0.008766937 0.016292621 0.000202649 0.010201190 -0.023113255 -0.007793767 -0.021160070 0.003321979 0.000380419 0.011082897 -0.014977293 -0.000297345 0.019727987 -0.003719032 -0.000200178 0.028952375 -0.026003799 0.041943265 -0.002939027 -0.003433608 0.005050399 0.001790728 0.003042138 -0.000240245 -0.000950172 0.000120262 0.000026818 -0.001259738 0.005632723 0.005802791 -0.003377074 0.008933044 -0.005212518 0.002895385 0.003646408 0.000056303 -0.001975266 -0.000789595 -0.000048144 0.003650031 0.000835341 0.000012963 0.000819296 -0.003367847 -0.000092034 -0.006879869 -0.000403408 0.001524690 -0.004565458 -0.000576472 -0.003769504 -0.005728309 0.003876773 0.000354816 0.064520724 0.017011056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.420510268397 -781.420565306293 -0.000055037897 -781.420563844589 0.000001461705 -781.420542232390 0.000021612198 -781.420541995732 0.000000236658 -781.420542432139 -0.000000436407 -781.420542535850 -0.000000103711 -781.420542558821 -0.000000022971 -781.420542559910 -0.000000001089 -781.420542559962 -0.000000000052 -781.420542560023 -0.000000000061 -781.420542560007 0.000000000016 -781.420542560 12 7.777310035183e+02 -3.975086172072e+03 1.340241328962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802427 -18.770816 -18.755695 -14.022403 -10.025944 -10.006095 -9.964391 -9.963169 -9.945813 -9.943999 -9.941265 -9.933032 -9.931935 -9.931751 -9.931211 -9.926516 -9.918626 -1.003263 -0.967246 -0.925309 -0.889720 -0.794855 -0.753663 -0.723245 -0.703028 -0.691354 -0.648036 -0.616714 -0.592376 -0.563466 -0.537978 -0.499102 -0.491152 -0.478950 -0.461746 -0.442890 -0.424952 -0.422902 -0.420297 -0.408522 -0.405407 -0.397136 -0.387633 -0.379196 -0.377197 -0.370817 -0.358947 -0.335834 -0.334829 -0.330966 -0.329800 -0.314218 -0.299639 -0.295417 -0.252070 -0.249473 -0.238385 -0.230331 -0.222298 -0.212821 -0.121991 -0.087397 -0.047641 -0.042881 -0.031082 0.036467 0.049245 0.085457 0.093843 0.098860 0.108392 0.110626 0.117720 0.118681 0.127359 0.140069 0.154965 0.162363 0.165672 0.171292 0.175913 0.188394 0.192868 0.198450 0.207624 0.218217 0.227549 0.231628 0.239030 0.240971 0.245858 0.253058 0.264822 0.271733 0.273624 0.279016 0.292490 0.297793 0.315524 0.318841 0.321825 0.330256 0.335400 0.341466 0.344041 0.346696 0.356639 0.358319 0.364059 0.376679 0.381072 0.384307 0.386411 0.408059 0.413553 0.417807 0.433429 0.443177 0.460660 0.471590 0.475621 0.477351 0.507677 0.512057 0.523172 0.534001 0.552022 0.575444 0.588487 0.605826 0.611549 0.640390 0.646657 0.660304 0.672949 0.690807 0.711376 0.718162 0.723860 0.742755 0.776469 0.797261 0.824262 0.834062 0.842205 0.849706 0.883025 0.886860 0.909376 0.920482 0.929050 0.958004 0.960005 0.984339 0.997785 1.022049 1.029365 1.050486 1.068083 1.103804 1.107966 1.120987 1.134928 1.141924 1.173200 1.190669 1.212739 1.281144 1.393748 1.407442 1.454289 1.481138 1.647692 1.654944 1.705578 22.262252 22.419602 22.471958 22.490368 22.508264 22.547091 22.551361 22.614985 22.639237 22.659545 22.663988 22.732824 22.751341 31.544179 41.502024 41.526693 41.532892 29.116187 29.116824 29.117192 22.045083 15.956582 15.955491 15.953360 15.953573 15.953551 15.958599 15.954200 15.955614 15.953914 15.954670 15.955817 15.954137 15.953204 2.487686 2.630848 2.828364 1.841173 1.566214 1.640813 1.645004 1.643821 1.671901 1.663755 1.633049 1.592922 1.411663 1.714196 1.801797 1.381829 1.311571 1.451204 1.416700 1.370261 1.493677 1.360619 1.314030 1.363738 1.573839 1.378649 1.420522 1.492299 1.908613 1.570461 1.372978 1.380016 1.728203 1.534462 1.504820 2.206687 1.167556 2.114946 1.505964 2.021264 1.278219 2.420594 2.240579 1.792370 1.523838 1.608696 2.336793 1.608070 1.804695 1.952773 1.232518 1.189080 1.352999 1.897981 1.242949 1.197073 1.188955 1.207911 1.846462 1.640120 1.384058 1.532503 1.533031 1.353455 1.356874 1.465231 1.547368 1.380235 1.303057 1.467921 1.432592 1.502959 1.516186 1.445773 1.967628 1.600077 1.416109 1.406903 1.622539 1.738160 1.527270 1.469373 1.758512 1.911344 1.740442 2.023391 1.797830 1.638798 1.864835 1.750839 1.627234 1.543081 1.590271 2.008225 1.951208 2.059594 2.190036 1.474627 2.017116 2.362918 2.364441 1.954413 1.526620 2.080197 2.365029 2.327996 2.340201 2.430612 2.973628 2.412751 2.264552 2.141283 2.078990 3.411239 2.403457 2.455731 2.198461 2.775922 2.458832 2.605972 2.446771 2.332626 2.024023 2.431204 2.476203 2.460162 2.682468 2.718858 2.696000 2.752530 2.848516 2.916470 2.880967 2.874609 2.895730 2.889510 2.861104 2.849604 2.874048 2.734535 2.596032 2.714012 2.673732 2.721217 2.626445 2.838825 2.769528 2.957541 2.753090 2.751205 2.709720 2.872579 2.907359 2.938823 4.114428 5.143738 5.098776 5.280172 57.412252 57.414258 57.406006 57.407686 57.392411 57.404476 57.405804 57.401619 57.396204 57.386381 57.396185 57.391847 57.378867 80.068257 105.849553 105.844349 105.843887 7.777310035183D+02 PT3218.600S Mon Mar 5 02:52:36 2018 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 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.151953 -0.252688 -0.197182 -0.006043 0.412912 -0.088698 -0.002635 -0.306119 -0.288097 0.145088 -0.386520 -0.603994 -0.322784 -0.243590 -0.214560 0.231518 -0.503696 0.252073 0.274802 0.262025 0.286661 0.242590 0.268254 0.237416 0.239850 0.230610 0.241103 0.243655 0.00000 -10.00610 -9.96439 -9.96317 -9.94581 -9.94400 -9.94126 -9.93303 -9.93194 -9.93175 -9.93121 -9.92652 -9.91863 -1.00326 -0.96725 -0.92531 -0.88972 -0.79486 -0.75366 -0.72324 -0.70303 -0.69135 -0.64804 -0.61671 -0.59238 -0.56347 -0.53798 -0.49910 -0.49115 -0.47895 -0.46175 -0.44289 -0.42495 -0.42290 -0.42030 -0.40852 -0.40541 -0.39714 -0.38763 -0.37920 -0.37720 -0.37082 -0.35895 -0.33583 -0.33483 -0.33097 -0.32980 -0.31422 -0.29964 -0.29542 -0.25207 -0.24947 -0.23838 -0.23033 -0.22230 -0.21282 -0.12199 -0.08740 -0.04764 -0.04288 -0.03108 0.03647 0.04925 0.08546 0.09384 0.09886 0.10839 0.11063 0.11772 0.11868 0.12736 0.14007 0.15496 0.16236 0.16567 0.17129 0.17591 0.18839 0.19287 0.19845 0.20762 0.21822 0.22755 0.23163 0.23903 0.24097 0.24586 0.25306 0.26482 0.27173 0.27362 0.27902 0.29249 0.29779 0.31552 0.31884 0.32182 0.33026 0.33540 0.34147 0.34404 0.34670 0.35664 0.35832 0.36406 0.37668 0.38107 0.38431 0.38641 0.40806 0.41355 0.41781 0.43343 0.44318 0.46066 0.47159 0.47562 0.47735 0.50768 0.51206 0.52317 0.53400 0.55202 0.57544 0.58849 0.60583 0.61155 0.64039 0.64666 0.66030 0.67295 0.69081 0.71138 0.71816 0.72386 0.74275 0.77647 0.79726 0.82426 0.83406 0.84220 0.84971 0.88302 0.88686 0.90938 0.92048 0.92905 0.95800 0.96001 0.98434 0.99779 1.02205 1.02936 1.05049 1.06808 1.10380 1.10797 1.12099 1.13493 1.14192 1.17320 1.19067 1.21274 1.28114 1.39375 1.40744 1.45429 1.48114 1.64769 1.65494 1.70558 22.26225 22.41960 22.47196 22.49037 22.50826 22.54709 22.55136 22.61498 22.63924 22.65955 22.66399 22.73282 22.75134 31.54418 41.50202 41.52669 41.53289 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 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13256 0.85912 0.97922 0.86792 1.26511 1.14068 0.95501 0.37029 0.27925 0.34390 1.13243 0.85926 0.95554 0.88436 1.02376 1.25183 1.13420 0.22059 0.47349 0.32200 1.13255 0.85915 0.97813 0.85409 1.25072 1.00832 1.11441 0.37301 0.37610 0.28324 1.15975 0.83024 0.88540 0.77879 0.98091 1.10702 0.83316 -0.03643 0.19244 0.28269 1.17436 0.81388 0.75992 0.41188 0.92673 0.91122 0.76882 -0.17924 -0.19335 0.19402 1.17437 0.81383 0.76469 0.40471 0.86540 0.93184 0.78547 0.10784 0.01415 0.21143 1.17440 0.81387 0.76790 0.43825 0.90692 0.88642 0.77928 -0.06190 0.05387 0.22488 1.17441 0.81399 0.75614 0.55408 0.93586 0.92960 0.73929 0.05308 0.12010 0.23155 1.17438 0.81404 0.75576 0.53249 0.93542 0.93456 0.74507 0.04079 0.13481 0.21402 1.17467 0.81370 0.79648 0.36907 0.90635 0.87344 0.66587 0.05866 0.02636 0.16621 1.17438 0.81404 0.75334 0.55519 0.91179 0.93777 0.76495 0.07204 0.15850 0.24225 1.17418 0.81408 0.72755 0.68747 0.86140 0.90028 0.95760 0.08920 0.13793 0.23478 1.17440 0.81400 0.75739 0.54659 0.93049 0.92723 0.74914 0.01995 0.17507 0.22442 1.17443 0.81412 0.75676 0.54319 0.94510 0.90749 0.74632 0.15316 -0.02949 0.22959 1.17442 0.81414 0.75733 0.53785 0.92401 0.92663 0.75064 0.00808 0.09000 0.23432 1.17465 0.81383 0.80201 0.26706 0.90469 0.72096 0.80136 0.04268 0.17107 0.05484 1.17437 0.81434 0.75217 0.66954 0.67209 0.97663 0.98067 0.05660 0.20083 0.20210 0.51387 0.23625 0.50756 0.21206 0.49955 0.22633 0.49951 0.22676 0.51433 0.24530 0.51176 0.22167 0.51495 0.24938 0.51462 0.24733 0.51337 0.25547 0.50994 0.25098 0.50930 0.24146 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 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.193044 -0.257479 -0.229724 -0.013975 0.411779 -0.073719 0.016117 -0.308090 -0.281331 0.149185 -0.384249 -0.584469 -0.318684 -0.240666 -0.217408 0.246856 -0.499340 0.249878 0.280376 0.274124 0.273724 0.240365 0.266569 0.235667 0.238051 0.231169 0.239081 0.249237 0.00000 1.85409107e+00 -2.52123805e-01 8.06566863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7126 -0.6408 2.0501 5.1790 -78.8336 -90.6469 -105.5559 5.0083 -9.3986 1.3446 12.8452 1.0319 -13.8771 5.0083 -9.3986 1.3446 39.0334 37.8915 32.0444 35.1834 -10.0014 71.5869 12.8205 17.8696 7.7335 11.5690 -5274.7083 -836.7648 -296.3459 -38.6417 -360.2770 -67.6030 -31.3300 -138.9737 -66.2309 -1131.8105 -1268.4973 -210.4840 -26.3026 -24.8765 -30.6063 0 -781.4205426 4.888E-9 9.533E-6 9.5501041,0.7671965,-10.3173005,3.7235443,-6.9876044,0.9996898 C01 [X(C13H11N1O3)] 1.8540911 -0.2521238 0.8065669 @ 0.000007168 -0.000004512 0.000000294 -0.000016376 0.000002191 -0.000011555 -0.000019532 0.000006643 -0.000023221 -0.000016709 0.000006432 0.000007515 0.000000851 -0.000004538 0.000003021 0.000014688 -0.000000983 -0.000011086 0.000011666 -0.000015173 -0.000012282 -0.000005576 0.000000755 -0.000001035 0.000004616 0.000006672 0.000006114 -0.000011344 0.000011111 0.000003953 -0.000004708 0.000002370 -0.000000768 -0.000013965 0.000003161 0.000000651 -0.000010136 0.000002289 0.000002351 -0.000001436 -0.000009586 -0.000004567 0.000008608 0.000003599 0.000000443 0.000034065 -0.000011179 0.000040969 0.000028312 0.000001732 0.000007642 0.000001268 -0.000001591 -0.000000017 -0.000000455 -0.000001515 0.000000190 0.000001563 0.000000588 -0.000003217 0.000001457 0.000001254 -0.000000847 0.000001371 -0.000002536 -0.000001182 0.000000732 -0.000000689 -0.000001334 -0.000000202 -0.000000197 -0.000001213 -0.000002156 -0.000001358 -0.000002737 -0.000001245 0.000001935 -0.000000141 -0.000005900 0.000002871 0.000001509 -0.000006624 0.000000253 0.000000552 218.1439999999999 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000265524 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10033.inp" -scrdir="/scratch/" chk=000265524-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 000265524 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000183 0.000033 0.103850 0.032503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.116590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.6933323072 192 452 192 60 60 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 28 28 28 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 0 0 218.1439999999999 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246526 0.000000 3.443983 2.330950 0.000000 3.593814 4.991397 5.151988 0.000000 5.063406 7.197289 7.404743 2.484319 0.000000 4.752792 6.341064 6.513614 1.385045 1.452362 0.000000 2.409337 4.524355 4.721849 1.352491 2.795101 2.347088 0.000000 4.243628 6.833879 7.064426 2.857912 1.434653 2.470063 2.435228 0.000000 2.852931 5.579388 5.808293 2.458166 2.444408 2.798845 1.436162 1.392569 0.000000 1.260446 3.169531 3.352275 2.446135 4.304042 3.720590 1.508944 3.809322 2.537829 0.000000 6.481920 8.581028 8.789030 3.768226 1.430990 2.485734 4.223986 2.521353 3.775160 5.732671 0.000000 2.458347 2.389173 2.469993 2.819021 5.173307 4.201604 2.586541 5.021514 3.905820 1.533961 6.541701 0.000000 6.002250 7.132982 7.272902 2.420748 2.490146 1.432431 3.650355 3.781658 4.231273 4.865623 2.850568 4.991501 0.000000 7.407958 9.144922 9.329123 4.228622 2.453741 2.844053 5.030245 3.786127 4.897111 6.497095 1.397404 7.040120 2.456218 0.000000 7.201830 8.496505 8.648106 3.699954 2.847687 2.452562 4.799231 4.281120 5.081044 6.131259 2.457378 6.369899 1.396446 1.432857 0.000000 2.805866 1.395093 1.249972 4.324740 6.617878 5.709467 3.908908 6.309970 5.064317 2.526619 8.010223 1.515812 6.494658 8.551139 7.878488 0.000000 4.239041 1.482802 2.739986 6.442632 8.613547 7.801253 5.889864 8.151885 6.841569 4.455767 10.012219 3.761951 8.606201 10.613427 9.974191 2.434098 0.000000 4.930957 7.708125 7.951208 3.953934 2.192601 3.468787 3.441358 1.096024 2.169258 4.704045 2.769411 6.015348 4.675316 4.157915 4.941728 7.229515 8.965773 0.000000 2.508391 5.555652 5.793904 3.416634 3.457148 3.889321 2.179196 2.187277 1.093139 2.710609 4.699480 4.229187 5.321410 5.903646 6.163192 5.126001 6.662912 2.547058 0.000000 3.167944 3.296624 2.674123 2.711452 5.099841 4.007289 2.813092 5.137307 4.174177 2.156772 6.396994 1.103265 4.625324 6.768770 5.999967 2.158183 4.557353 6.167327 4.639608 0.000000 3.154465 2.516203 3.287470 2.737720 5.117152 4.032505 2.823516 5.146061 4.177904 2.152994 6.415508 1.103892 4.656746 6.792416 6.028952 2.173050 3.980232 6.173125 4.635907 1.771357 0.000000 6.974856 9.312250 9.536407 4.662184 2.185976 3.477723 4.889640 2.762314 4.144427 6.381824 1.096466 7.348495 3.947034 2.170398 3.455250 8.772078 10.707279 2.557458 4.900750 7.263695 7.278694 0.000000 6.140017 6.788818 6.890938 2.614579 3.469570 2.170647 3.962363 4.638904 4.838167 4.917697 3.944508 4.701074 1.094214 3.461695 2.183061 6.141166 8.239172 5.609942 5.895296 4.240322 4.276937 5.040952 0.000000 8.467997 10.230324 10.416860 5.323657 3.448096 3.939305 6.106022 4.681224 5.882726 7.582347 2.164801 8.133458 3.440025 1.095372 2.189774 9.645261 11.700524 4.874139 6.847600 7.845776 7.869131 2.502825 4.360727 0.000000 8.150380 9.199034 9.330891 4.582406 3.942756 3.447486 5.770952 5.376322 6.149605 7.028340 3.441107 7.099974 2.163924 2.189803 1.095203 8.583274 10.670035 6.020447 7.236775 6.660416 6.691599 4.349918 2.524895 2.509335 0.000000 4.794087 2.058868 3.804699 6.943019 9.024969 8.253047 6.390308 8.550676 7.274124 5.039069 10.396662 4.444746 9.050252 11.002498 10.387109 3.313197 1.098825 9.329201 7.073491 5.341739 4.448713 11.067757 8.701104 12.073211 11.077244 0.000000 5.030786 2.133427 2.719876 6.924297 9.225140 8.294189 6.520819 8.873821 7.587771 5.101724 10.609612 4.147867 8.974641 11.112703 10.363168 2.737238 1.103138 9.742740 7.490236 4.744072 4.364175 11.367136 8.492348 12.199909 10.983728 1.817352 0.000000 4.006329 2.127927 2.729512 6.726215 8.771046 8.085672 5.992474 8.157354 6.791835 4.500403 10.194743 4.083490 9.013642 10.905936 10.369823 2.713682 1.102646 8.892668 6.459543 4.851290 4.534154 10.816238 8.738459 11.996447 11.132544 1.816673 1.798862 0.000000 C13H11NO3 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 0 0 218.1439999999999 AuxInfo=1/0/N:17,14,15,11,13,8,9,12,5,6,7,10,16,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:28O1OO1N2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s7;s5;s10;s6;s11;s13s14;s2s3s12;s2;s8;s9;s12;s12;s11;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3413081 0.1971676 0.1799101 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= 7750 NPrTT= 40293 LenC2= 6711 LenP2D= 22203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.64D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.136216098094 -781.210143281375 -0.073927183281 -781.289936513380 -0.079793232005 -780.833335855179 0.456600658201 -781.387100726337 -0.553764871158 -781.417783290553 -0.030682564216 -781.420500739174 -0.002717448621 -781.420579530605 -0.000078791430 -781.420588259235 -0.000008728630 -781.420596140583 -0.000007881348 -781.420548658388 0.000047482195 -781.420548515766 0.000000142622 -781.420548913773 -0.000000398007 -781.420548982367 -0.000000068595 -781.420549014618 -0.000000032251 -781.420549015079 -0.000000000460 -781.420549015188 -0.000000000110 -781.420549015208 -0.000000000019 -781.420549015 18 7.777309676428e+02 -3.975086252430e+03 1.340241403464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 6.35D+02 1.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.92D+02 3.25D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 7.32D-01 8.94D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.39D-04 1.90D-03. 68 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 6.59D-08 2.65D-05. 14 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 8.69D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.60D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.110 24.251 155.747 4.214 -1.244 82.099 466.838 79.125 354.934 21.229 -2.733 149.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.600S Mon Mar 5 02:58:40 2018 -18.80242 -18.77081 -18.75569 -14.02240 -10.02594 -10.00609 -9.96439 -9.96317 -9.94581 -9.94400 -9.94126 -9.93304 -9.93193 -9.93175 -9.93121 -9.92652 -9.91863 -1.00326 -0.96724 -0.92531 -0.88972 -0.79486 -0.75366 -0.72324 -0.70303 -0.69136 -0.64804 -0.61671 -0.59238 -0.56347 -0.53798 -0.49910 -0.49115 -0.47895 -0.46175 -0.44289 -0.42495 -0.42290 -0.42030 -0.40852 -0.40541 -0.39714 -0.38763 -0.37920 -0.37720 -0.37082 -0.35895 -0.33583 -0.33483 -0.33097 -0.32980 -0.31422 -0.29964 -0.29541 -0.25207 -0.24947 -0.23838 -0.23033 -0.22229 -0.21282 -0.12199 -0.08739 -0.04764 -0.04288 -0.03108 0.03647 0.04925 0.08545 0.09384 0.09886 0.10839 0.11063 0.11772 0.11868 0.12736 0.14007 0.15496 0.16237 0.16566 0.17129 0.17591 0.18840 0.19287 0.19845 0.20763 0.21822 0.22755 0.23164 0.23904 0.24098 0.24585 0.25306 0.26483 0.27173 0.27362 0.27903 0.29249 0.29782 0.31553 0.31883 0.32181 0.33024 0.33540 0.34144 0.34404 0.34669 0.35662 0.35830 0.36406 0.37669 0.38106 0.38431 0.38639 0.40804 0.41355 0.41780 0.43342 0.44318 0.46063 0.47159 0.47561 0.47733 0.50767 0.51205 0.52316 0.53400 0.55200 0.57540 0.58845 0.60580 0.61154 0.64039 0.64666 0.66030 0.67295 0.69081 0.71137 0.71814 0.72385 0.74275 0.77647 0.79728 0.82426 0.83409 0.84222 0.84972 0.88303 0.88686 0.90938 0.92049 0.92905 0.95800 0.96003 0.98437 0.99780 1.02206 1.02936 1.05048 1.06810 1.10381 1.10796 1.12099 1.13496 1.14195 1.17317 1.19067 1.21276 1.28115 1.39374 1.40745 1.45427 1.48114 1.64770 1.65496 1.70556 22.26225 22.41960 22.47196 22.49037 22.50826 22.54709 22.55136 22.61498 22.63924 22.65954 22.66398 22.73282 22.75134 31.54418 41.50203 41.52670 41.53290 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 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.193073 -0.257452 -0.229741 -0.013895 0.411914 -0.073767 0.015943 -0.308096 -0.281253 0.149267 -0.384315 -0.584611 -0.318668 -0.240715 -0.217393 0.246906 -0.499336 0.249881 0.280318 0.274173 0.273779 0.240378 0.266557 0.235697 0.238037 0.231174 0.239061 0.249231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.193073 -0.257452 -0.229741 -0.013895 0.411914 -0.073767 0.015943 -0.058215 -0.000935 0.149267 -0.143937 -0.036660 -0.052111 -0.005018 0.020644 0.246906 0.220130 0.00000 -1.86694790e+00 -1.84250893e-01 -7.95288674e-01 2.53109994e+02 2.42507352e+01 1.55747466e+02 4.21395838e+00 -1.24400676e+00 8.20985561e+01 -5.6104 -2.2861 -0.0008 -0.0006 0.0003 5.9310 19.0281 32.6515 59.0285 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 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|A|A|A|A|A|A 18.5330 32.6111 59.0237 68.7214 88.7183 95.3034 125.7431 179.0465 209.9667 239.0284 251.7312 264.6103 350.8992 378.2441 396.8499 452.0216 465.2887 481.9454 515.6210 550.5740 571.6099 606.9978 620.3884 651.4547 681.9972 752.6841 764.6698 778.9866 802.3734 815.2109 856.2483 875.5082 894.3759 918.8740 932.2524 971.9980 973.2586 1000.8509 1005.6483 1013.3126 1020.1401 1108.0890 1112.3803 1119.3733 1142.1257 1150.5592 1169.2782 1213.8167 1233.1832 1243.2394 1263.6055 1293.5427 1312.7748 1363.5466 1404.4647 1407.6893 1420.3798 1422.9750 1452.2928 1453.9116 1463.1124 1501.2675 1547.6685 1586.3784 1604.0401 1623.4570 1656.8511 3005.2708 3033.7388 3095.2107 3108.1283 3127.1621 3136.2041 3141.8880 3149.5819 3158.4623 3173.1263 3178.9722 4.2520 4.8996 4.7278 4.3079 5.6433 1.2043 5.0599 4.1486 5.6962 5.3335 3.7890 4.5030 7.1124 2.5753 3.5520 5.2687 4.0271 2.9401 7.1508 8.6895 3.3639 7.5270 6.6001 5.3714 3.1896 5.6213 1.3910 3.8971 3.1369 5.2206 1.4281 6.2988 1.7327 4.6947 3.4072 1.4740 4.3503 1.3369 1.3611 2.9422 2.4718 1.7265 1.2703 1.6321 1.2106 1.4355 1.1074 1.7744 2.0933 2.0867 2.1915 2.6608 2.5194 3.8596 3.5848 1.2336 2.2481 1.1983 1.0501 3.1157 1.0509 3.6779 7.4831 6.4439 8.8579 6.5987 9.9371 1.0294 1.0606 1.0991 1.1046 1.0874 1.0907 1.0894 1.1048 1.0949 1.0998 1.0959 0.0009 0.0031 0.0097 0.0120 0.0262 0.0064 0.0471 0.0784 0.1480 0.1795 0.1415 0.1858 0.5160 0.2171 0.3296 0.6343 0.5137 0.4024 1.1201 1.5519 0.6476 1.6340 1.4967 1.3431 0.8741 1.8764 0.4792 1.3933 1.1899 2.0441 0.6169 2.8446 0.8166 2.3355 1.7447 0.8205 2.4278 0.7890 0.8110 1.7799 1.5156 1.2490 0.9261 1.2049 0.9304 1.1196 0.8920 1.5403 1.8756 1.9003 2.0616 2.6231 2.5582 4.2280 4.1662 1.4402 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