Gaussian 09 GINC-KIMIK2023 CBGUSER 000242953 EM64L-G09RevD.01 21-Jan-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 180.11919999999992 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31305.inp" -scrdir="/scratch/" chk=000242953.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 000242953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 14 7 8 5 8 9 7 8 16 6 7 15 10 11 17 18 19 12 20 13 21 14 22 14 23 24 1.2003 1.206 1.5008 1.4264 1.4762 1.4212 1.4417 1.0164 1.5087 1.553 1.1242 1.4016 1.4032 1.1039 1.1033 1.1075 1.3983 1.0894 1.3968 1.0898 1.398 1.0896 1.3992 1.0898 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 8 3 3 3 6 6 7 5 5 10 1 1 4 2 2 3 3 3 3 17 17 18 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 8 16 16 6 7 15 7 15 15 10 11 11 4 5 5 3 4 4 17 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 110.2152 119.283 119.3785 112.4088 124.6454 122.7637 114.9032 103.2112 107.3117 110.9364 111.1925 108.8512 119.347 120.7274 119.9253 124.8229 129.3275 105.8459 128.3067 124.9767 106.5415 108.9158 113.5189 109.0919 108.6103 108.1127 108.4582 119.8843 120.4424 119.6722 119.9159 120.3053 119.7779 120.1891 119.7943 120.0164 120.1642 119.8403 119.9949 119.921 120.0633 120.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 8 8 16 16 7 7 16 16 3 3 7 7 15 15 3 3 6 6 15 15 5 5 11 11 5 5 10 10 6 6 20 20 6 6 21 21 10 10 22 22 11 11 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 6 7 15 2 4 2 4 17 18 19 17 18 19 1 5 1 5 2 3 2 3 10 11 10 11 10 11 1 4 1 4 1 4 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -107.2688 13.6389 128.5248 36.4252 157.3329 -87.7811 172.4703 -12.2033 28.8157 -155.8579 62.4983 -58.6363 -179.7026 -157.1166 81.7488 -39.3175 -176.3571 3.0025 -1.1593 178.2004 -178.9299 5.5454 5.7679 -169.7567 -120.9785 59.2089 122.4445 -57.368 1.1536 -178.659 169.5236 -9.7968 -66.9086 113.771 55.7493 -123.5711 -179.8781 -0.2662 -0.064 179.5479 179.9478 0.3098 0.1363 -179.5017 -0.0643 179.7468 -179.6792 0.1319 -0.0806 -179.8049 179.5593 -0.165 0.1203 179.8824 -179.6905 0.0717 -0.0475 -179.8098 179.6763 -0.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5146 LenP2D= 18033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.87D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00302 0.00531 0.00620 0.01223 0.01277 0.01494 0.02077 0.02091 0.02105 0.02107 0.02111 0.02114 0.02120 0.02179 0.02605 0.04707 0.05344 0.05736 0.06914 0.07276 0.07558 0.13032 0.15420 0.15955 0.15993 0.16000 0.16004 0.16009 0.16027 0.16286 0.16754 0.21464 0.21989 0.21998 0.23381 0.23740 0.24458 0.24814 0.25071 0.25804 0.27168 0.28785 0.31230 0.31900 0.32981 0.33261 0.33345 0.34842 0.34848 0.34868 0.34887 0.34943 0.35846 0.36853 0.38773 0.40293 0.41639 0.41802 0.44926 0.45002 0.45726 0.45842 0.47510 0.88508 1.03567 RFO step: Lambda=-3.39012433D-08. 1 2 0.00086386 0.00000086 0.00000094 0.00000043 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 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 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 2.36346 2.37174 2.78663 2.62699 2.76200 2.63661 2.71041 1.92754 2.88783 2.95281 2.09729 2.67315 2.67763 2.09148 2.08756 2.08273 2.66986 2.07229 2.66744 2.07250 2.67139 2.07008 2.67353 2.07042 2.07029 1.97105 2.16162 2.14831 1.98102 2.17686 2.12500 2.00147 1.78839 1.93506 1.96184 1.90079 1.87061 2.08878 2.10820 2.08564 2.22761 2.21725 1.83831 2.24316 2.19455 1.84548 1.94107 1.93503 1.88421 1.89837 1.89887 1.90569 2.09979 2.09000 2.09334 2.09790 2.08936 2.09593 2.09592 2.09182 2.09544 2.09742 2.09139 2.09437 2.08969 2.09685 2.09664 -2.11958 0.01119 2.00225 1.09144 -3.06098 -1.06991 -3.13105 0.00701 -0.05828 3.07979 1.08680 -1.02777 -3.11447 -1.97846 2.19016 0.10346 -3.10288 0.03229 0.01234 -3.13568 3.11244 -0.02575 -0.00366 3.14133 -2.55520 0.62287 1.69447 -1.41065 -0.37571 2.80235 3.10993 -0.02529 -1.01574 2.13222 1.07209 -2.06313 -3.10409 0.02610 0.00150 3.13169 3.10811 -0.03597 0.00292 -3.14116 -0.00449 3.13814 -3.13466 0.00797 -0.00437 3.14038 3.13971 0.00128 0.00303 -3.13851 -3.13960 0.00204 0.00139 -3.14025 3.13981 -0.00182 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 -0.00009 -0.00006 -0.00007 -0.00005 -0.00007 0.00005 0.00016 -0.00001 0.00010 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00004 0.00000 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00007 -0.00004 0.00005 0.00006 -0.00003 -0.00023 -0.00002 0.00016 0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00008 -0.00007 -0.00001 0.00004 0.00013 0.00004 -0.00010 -0.00004 -0.00009 -0.00002 0.00000 0.00003 -0.00001 0.00008 -0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00012 -0.00008 0.00012 0.00033 0.00012 0.00033 0.00005 0.00005 -0.00016 -0.00016 -0.00079 -0.00079 -0.00079 -0.00056 -0.00056 -0.00056 0.00032 -0.00007 0.00017 -0.00022 0.00001 0.00002 0.00015 0.00016 0.00009 0.00009 0.00013 0.00013 0.00008 0.00008 -0.00030 0.00009 -0.00031 0.00007 -0.00036 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00011 0.00002 -0.00004 0.00000 0.00006 0.00002 0.00012 0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00001 0.00000 0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00010 0.00006 0.00002 0.00012 -0.00013 -0.00015 0.00003 0.00008 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00002 -0.00005 -0.00011 0.00002 0.00005 0.00001 0.00011 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00038 -0.00039 -0.00028 -0.00035 -0.00035 -0.00024 0.00043 0.00031 0.00039 0.00027 -0.00180 -0.00175 -0.00171 -0.00176 -0.00171 -0.00166 -0.00020 -0.00016 -0.00006 -0.00001 -0.00020 -0.00008 -0.00034 -0.00022 -0.00074 -0.00079 -0.00071 -0.00075 -0.00078 -0.00082 0.00036 0.00031 0.00022 0.00017 0.00023 0.00019 0.00006 0.00000 0.00010 0.00004 0.00000 -0.00009 -0.00004 -0.00013 -0.00012 0.00002 -0.00006 0.00007 0.00001 0.00000 0.00009 0.00009 0.00008 0.00005 -0.00005 -0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00007 -0.00006 -0.00018 -0.00002 -0.00012 0.00005 0.00022 0.00001 0.00022 0.00001 -0.00006 0.00002 -0.00005 0.00003 0.00005 -0.00004 0.00000 0.00000 0.00008 0.00000 0.00005 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00010 0.00004 -0.00002 0.00019 -0.00017 -0.00010 0.00010 0.00005 -0.00018 -0.00005 0.00021 -0.00001 -0.00005 0.00006 0.00011 -0.00005 -0.00006 0.00015 -0.00009 -0.00006 -0.00007 0.00015 0.00008 -0.00009 0.00007 -0.00015 -0.00003 0.00000 0.00003 -0.00003 0.00009 -0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00026 -0.00047 -0.00016 -0.00002 -0.00023 0.00009 0.00049 0.00036 0.00023 0.00010 -0.00259 -0.00254 -0.00249 -0.00232 -0.00227 -0.00222 0.00012 -0.00023 0.00012 -0.00023 -0.00019 -0.00006 -0.00019 -0.00007 -0.00065 -0.00069 -0.00058 -0.00062 -0.00070 -0.00074 0.00006 0.00040 -0.00010 0.00025 -0.00013 0.00021 0.00005 -0.00002 0.00009 0.00002 -0.00001 -0.00007 -0.00005 -0.00011 -0.00010 0.00000 -0.00003 0.00008 0.00002 0.00001 0.00008 0.00007 0.00007 0.00006 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 2.36339 2.37168 2.78645 2.62697 2.76188 2.63665 2.71063 1.92755 2.88805 2.95282 2.09724 2.67317 2.67758 2.09150 2.08761 2.08269 2.66986 2.07229 2.66752 2.07250 2.67144 2.07009 2.67353 2.07043 2.07030 1.97110 2.16152 2.14834 1.98100 2.17705 2.12483 2.00137 1.78848 1.93511 1.96166 1.90074 1.87082 2.08877 2.10815 2.08570 2.22772 2.21720 1.83825 2.24331 2.19446 1.84541 1.94101 1.93519 1.88429 1.89829 1.89894 1.90554 2.09975 2.09000 2.09337 2.09787 2.08945 2.09587 2.09592 2.09185 2.09541 2.09741 2.09138 2.09439 2.08970 2.09681 2.09667 -2.11985 0.01071 2.00210 1.09142 -3.06120 -1.06982 -3.13057 0.00737 -0.05804 3.07989 1.08421 -1.03031 -3.11696 -1.98078 2.18789 0.10124 -3.10276 0.03206 0.01246 -3.13591 3.11226 -0.02581 -0.00385 3.14127 -2.55585 0.62217 1.69389 -1.41127 -0.37641 2.80161 3.10999 -0.02489 -1.01584 2.13247 1.07196 -2.06292 -3.10404 0.02608 0.00160 3.13171 3.10810 -0.03604 0.00287 -3.14127 -0.00459 3.13814 -3.13468 0.00805 -0.00435 3.14039 3.13979 0.00135 0.00311 -3.13845 -3.13963 0.00200 0.00136 -3.14027 3.13979 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.005348 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171567e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 14 7 8 5 8 9 7 8 16 6 7 15 10 11 17 18 19 12 20 13 21 14 22 14 23 24 1.2507 1.2551 1.4746 1.3901 1.4616 1.3952 1.4343 1.02 1.5282 1.5626 1.1098 1.4146 1.4169 1.1068 1.1047 1.1021 1.4128 1.0966 1.4115 1.0967 1.4136 1.0954 1.4148 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 7 7 8 3 3 3 6 6 7 5 5 10 1 1 4 2 2 3 3 3 3 17 17 18 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 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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 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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 8 8 16 16 7 7 16 16 3 3 7 7 15 15 3 3 6 6 15 15 5 5 11 11 5 5 10 10 6 6 20 20 6 6 21 21 10 10 22 22 11 11 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 15 6 7 15 2 4 2 4 17 18 19 17 18 19 1 5 1 5 2 3 2 3 10 11 10 11 10 11 1 4 1 4 1 4 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -121.4432 0.641 114.7207 62.5347 -175.381 -61.3013 -179.396 0.4019 -3.339 176.4588 62.2692 -58.8867 -178.4458 -113.3573 125.4868 5.9277 -177.782 1.85 0.707 -179.661 178.3298 -1.4753 -0.2097 179.9851 -146.4019 35.6878 97.0859 -80.8243 -21.5266 160.5631 178.1857 -1.4492 -58.1977 122.1673 61.4263 -118.2086 -177.8513 1.4954 0.0862 179.4329 178.0813 -2.061 0.1673 -179.975 -0.2572 179.8023 -179.6026 0.4569 -0.2506 179.9304 179.8923 0.0733 0.1738 -179.8236 -179.8858 0.1167 0.0794 -179.9232 179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620429 0.000000 3.566868 2.371023 0.000000 2.325620 2.350766 2.298691 0.000000 2.493030 3.573722 1.500785 2.374204 0.000000 3.155935 4.483056 2.536837 3.399867 1.508730 0.000000 1.200275 3.528896 2.393647 1.421161 1.553013 2.522425 0.000000 3.524698 1.205994 1.426416 1.441655 2.401348 3.415180 2.379105 0.000000 4.913287 2.969264 1.476223 3.656265 2.568831 2.977251 3.765811 2.505976 0.000000 3.988502 5.771544 3.612933 4.685626 2.512707 1.401644 3.614407 4.700127 3.791987 0.000000 3.680365 4.455656 3.129415 3.574929 2.531567 1.403237 3.066599 3.583454 3.398096 2.428185 0.000000 5.039571 6.797004 4.792927 5.788617 3.800123 2.423386 4.770442 5.799024 4.746038 1.398275 2.798372 0.000000 4.799981 5.723830 4.439464 4.934579 3.811700 2.423848 4.370652 4.938765 4.436910 2.799088 1.396766 2.421491 0.000000 5.383822 6.778700 5.129766 5.893360 4.308325 2.799664 5.079104 5.899261 5.018754 2.423983 2.423354 1.398040 1.399171 0.000000 2.836887 4.316625 2.126079 3.149493 1.124175 2.183188 2.191764 3.186483 3.040202 2.607951 3.465481 4.004685 4.606890 4.822606 0.000000 2.688609 2.687960 3.263457 1.016434 3.361518 4.324242 2.166851 2.167378 4.578734 5.609687 4.351808 6.663767 5.648172 6.682375 4.076758 0.000000 5.318947 3.923709 2.110561 4.407225 2.852548 3.223139 4.260712 3.383457 1.103924 3.649186 3.951709 4.628573 4.868414 5.159449 2.929901 5.371385 0.000000 5.161934 3.446964 2.167086 4.028585 2.895490 2.742732 4.071441 3.008685 1.103261 3.541058 2.794086 4.218701 3.614822 4.250948 3.558660 4.933137 1.792535 0.000000 5.659265 2.651488 2.115502 4.033968 3.488096 4.029843 4.468773 2.658974 1.107516 4.898209 4.288460 5.816562 5.312984 5.996798 3.945625 4.825783 1.790371 1.793740 0.000000 4.170250 6.153610 3.843169 5.032383 2.719148 2.167650 3.871705 5.051343 4.077699 1.089395 3.418676 2.156411 3.888448 3.408299 2.337231 5.967211 3.685635 4.078758 5.165320 0.000000 3.627837 3.725863 2.991267 2.994169 2.747239 2.167996 2.907359 3.004133 3.401948 3.417921 1.089836 3.888178 2.156551 3.409105 3.836281 3.642781 4.203147 2.864510 4.085671 4.323191 0.000000 5.850202 7.791441 5.687690 6.768139 4.669441 3.410086 5.672754 6.779754 5.572993 2.157905 3.887987 1.089622 3.409411 2.160066 4.673384 7.651510 5.286465 5.093828 6.641578 2.478987 4.977783 0.000000 5.480380 6.066373 5.152594 5.432857 4.686819 3.411130 5.067744 5.434417 5.100282 3.888848 2.157160 3.409219 1.089766 2.160973 5.574657 6.024898 5.657536 4.187237 5.843279 4.978198 2.480273 4.309740 0.000000 6.372783 7.762191 6.187955 6.926734 5.397626 3.888973 6.130978 6.931292 5.982270 3.410925 3.409851 2.160308 2.160813 1.089312 5.889734 7.679946 6.098008 5.140311 6.920019 4.306459 4.306997 2.488819 2.488877 0.000000 1.2264706 0.5084687 0.4462136 -10.02963 -9.97106 -9.93421 -9.93302 -9.91986 -9.91977 -9.91921 -9.91867 -9.91830 -1.01234 -0.99805 -0.90488 -0.83895 -0.80148 -0.72652 -0.69644 -0.67371 -0.64048 -0.58104 -0.56643 -0.55358 -0.54334 -0.49326 -0.48031 -0.45269 -0.43189 -0.42758 -0.41831 -0.39915 -0.39655 -0.39160 -0.38851 -0.38105 -0.37243 -0.35517 -0.35191 -0.34247 -0.32404 -0.31745 -0.26208 -0.25702 -0.24541 -0.23928 -0.22822 -0.21634 -0.05956 -0.05846 -0.04694 0.00118 0.05187 0.07741 0.08312 0.08770 0.09201 0.10195 0.11385 0.12065 0.12400 0.13155 0.14349 0.15206 0.16511 0.17266 0.18203 0.19489 0.20088 0.20794 0.21256 0.22126 0.23207 0.24379 0.24649 0.26251 0.27068 0.29113 0.29633 0.30783 0.32598 0.32698 0.33642 0.34259 0.34965 0.35765 0.36767 0.37027 0.38079 0.38528 0.39569 0.40051 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.76779 -18.75630 -14.04771 -14.04326 -10.04059 -10.02963 -9.97106 -9.93421 -9.93302 -9.91986 -9.91977 -9.91921 -9.91867 -9.91830 -1.01234 -0.99805 -0.90488 -0.83895 -0.80148 -0.72652 -0.69644 -0.67371 -0.64048 -0.58104 -0.56643 -0.55358 -0.54334 -0.49326 -0.48031 -0.45269 -0.43189 -0.42758 -0.41831 -0.39915 -0.39655 -0.39160 -0.38851 -0.38105 -0.37243 -0.35517 -0.35191 -0.34247 -0.32404 -0.31745 -0.26208 -0.25702 -0.24541 -0.23928 -0.22822 -0.21634 -0.05956 -0.05846 -0.04694 0.00118 0.05187 0.07741 0.08312 0.08770 0.09201 0.10195 0.11385 0.12065 0.12400 0.13155 0.14349 0.15206 0.16511 0.17266 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5.364802 5.673570 5.263190 3.919164 2.175159 3.439706 1.095621 2.179896 5.564448 6.486421 6.067843 4.465348 5.810996 5.015750 2.506319 4.346783 0.000000 6.313362 8.140814 6.241657 7.098263 5.458567 3.930955 6.197713 7.173315 6.481714 3.442113 3.442466 2.180345 2.181239 1.095552 5.913002 7.853676 6.960641 5.669616 7.310573 4.347263 4.348772 2.512455 2.512466 0.000000 1.2469927 0.4838972 0.4140056 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 28290 LenC2= 5118 LenP2D= 17883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.913214332052 -645.716448163732 0.196766168320 -646.128800863387 -0.412352699655 -646.207038498102 -0.078237634715 -646.213608946920 -0.006570448818 -646.216390541123 -0.002781594203 -646.216642578900 -0.000252037777 -646.216663988272 -0.000021409372 -646.216665787061 -0.000001798788 -646.216588457406 0.000077329655 -646.216588341593 0.000000115813 -646.216588655845 -0.000000314252 -646.216588708424 -0.000000052579 -646.216588734485 -0.000000026061 -646.216588735431 -0.000000000946 -646.216588735434 -0.000000000003 -646.216588735462 -0.000000000029 -646.216588735 17 6.436601903505e+02 -3.240591388693e+03 1.084117419826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13420970e+00 -7.45776424e-01 -4.41064819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026569212 0.064330633 -0.033161494 0.046238960 -0.027064167 0.045815094 -0.007030007 0.012404117 0.020019104 -0.015452425 -0.016666988 -0.008381840 0.015035111 -0.005848491 -0.013431829 0.004387330 -0.001076430 -0.007995907 0.037353636 -0.056017235 0.034052525 -0.040913955 0.023886646 -0.051138855 0.009655603 -0.006385154 -0.005946266 -0.000072252 -0.001314023 -0.004405616 0.004105687 0.001584028 0.004511792 -0.008621773 -0.002427893 -0.006749842 -0.000125453 0.002329391 0.010473184 -0.010321063 -0.000628949 0.003684930 -0.003951255 0.005553200 0.009931442 0.001733530 0.002094319 0.001472078 -0.000262213 -0.000432753 0.000473235 -0.001539288 0.002205433 0.000982227 -0.001588120 0.003436620 -0.001682035 0.002067734 -0.000714600 -0.004345451 0.003826939 0.001200263 0.002683960 -0.003280095 -0.001004397 -0.002210806 -0.000729512 0.000780439 0.003803350 -0.003947905 -0.000224007 0.001547020 0.064330633 0.018276934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.231964763134 -646.231981024260 -0.000016261126 -646.231980962130 0.000000062131 -646.231981081742 -0.000000119613 -646.231981113038 -0.000000031295 -646.231981116895 -0.000000003857 -646.231981117039 -0.000000000144 -646.231981117052 -0.000000000012 -646.231981117055 -0.000000000003 -646.231981117 9 6.431681806141e+02 -3.217458274564e+03 1.072852625683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.766344 -18.754314 -14.058268 -14.052089 -10.045566 -10.032543 -9.977645 -9.940714 -9.934857 -9.920108 -9.919977 -9.919612 -9.919375 -9.918912 -0.995354 -0.969502 -0.908787 -0.850011 -0.792265 -0.725696 -0.688513 -0.678759 -0.651812 -0.587809 -0.564648 -0.555840 -0.544428 -0.493863 -0.481296 -0.454636 -0.434434 -0.427003 -0.416410 -0.401521 -0.394922 -0.390289 -0.386148 -0.377225 -0.370910 -0.359735 -0.346555 -0.334441 -0.320392 -0.313929 -0.256802 -0.252954 -0.239716 -0.236350 -0.223929 -0.221640 -0.067229 -0.054886 -0.048913 0.002085 0.049736 0.073642 0.079631 0.084843 0.088436 0.101009 0.112290 0.120916 0.122875 0.129792 0.143816 0.144436 0.154018 0.160766 0.178334 0.194212 0.202251 0.204381 0.206336 0.224340 0.236183 0.237014 0.247631 0.260807 0.268932 0.280409 0.288792 0.304743 0.316158 0.327503 0.333557 0.337867 0.348512 0.351887 0.363204 0.377711 0.380799 0.382491 0.391099 0.403541 0.411717 0.429658 0.432451 0.437789 0.452932 0.471416 0.486720 0.501188 0.509234 0.522478 0.537113 0.564438 0.586713 0.597527 0.605757 0.618313 0.651483 0.661480 0.694468 0.708920 0.719506 0.762663 0.764942 0.789239 0.799238 0.815820 0.838905 0.852745 0.874322 0.900373 0.907319 0.919417 0.936125 0.962435 0.971645 1.002945 1.039679 1.050636 1.069207 1.093840 1.120364 1.123881 1.163683 1.169531 1.242899 1.260600 1.342067 1.389647 1.475210 1.491493 1.641757 1.678736 22.275707 22.371071 22.440222 22.528932 22.533515 22.544194 22.613729 22.646713 22.674552 22.765755 31.438399 31.498131 41.528497 41.530628 29.117178 29.117727 22.043453 22.045873 15.958873 15.957055 15.956502 15.957719 15.955052 15.954338 15.955190 15.955413 15.955915 15.956318 2.216163 2.624724 2.287098 2.059680 1.520946 1.628541 1.607692 1.566520 1.816254 1.699274 1.467324 1.594902 1.532718 1.397757 1.115340 1.271679 1.624144 1.525614 1.279334 1.414313 1.294499 2.104267 1.213538 1.405986 2.213303 1.512407 1.623047 1.028969 1.468595 1.370117 2.107575 2.067736 1.142130 1.690443 2.007144 2.197705 2.040059 1.451995 1.575462 2.333031 1.585788 1.647577 1.239389 1.301589 1.649628 1.419715 1.437887 1.194732 1.344034 1.248087 1.409319 1.215807 1.633107 1.355822 1.725736 1.547752 1.570879 1.627733 1.240775 1.596548 2.033924 1.315447 1.382923 1.287852 1.367514 1.700861 1.444382 1.751976 1.548405 2.097933 1.674464 1.502628 2.050113 1.719095 2.049990 1.932404 1.793987 1.843589 2.101461 1.950715 1.712585 1.854276 2.009961 1.878940 2.216558 2.412879 2.774762 2.470020 2.341155 2.947240 2.038944 2.111254 2.038783 2.312151 2.102079 2.990728 1.945441 2.275483 2.653663 2.341986 2.614026 2.629038 2.637921 2.577705 2.619109 2.947860 2.667136 2.649243 2.869826 2.953160 2.965721 2.888794 2.750423 2.890274 2.932916 3.066612 2.956214 2.768704 2.768862 2.701245 2.642196 2.676733 2.680485 2.636724 2.778943 3.004064 2.753673 3.650004 3.315535 3.575615 5.133299 5.079118 57.408941 57.396629 57.402317 57.398114 57.399898 57.406253 57.402821 57.389600 57.397410 57.382764 80.073389 80.076013 105.845585 105.844346 6.431681806140D+02 PT1647.100S 2018-01-21T14:30:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.148427 -0.192504 -0.155317 -0.431853 -0.394424 0.573624 0.145705 0.197841 -0.630285 -0.449868 -0.369622 -0.220099 -0.235519 -0.241921 0.264343 0.343108 0.233988 0.249376 0.262275 0.240795 0.250656 0.234977 0.235498 0.237655 0.00000 -10.03254 -9.97765 -9.94071 -9.93486 -9.92011 -9.91998 -9.91961 -9.91938 -9.91891 -0.99535 -0.96950 -0.90879 -0.85001 -0.79227 -0.72570 -0.68851 -0.67876 -0.65181 -0.58781 -0.56465 -0.55584 -0.54443 -0.49386 -0.48130 -0.45464 -0.43443 -0.42700 -0.41641 -0.40152 -0.39492 -0.39029 -0.38615 -0.37722 -0.37091 -0.35973 -0.34655 -0.33444 -0.32039 -0.31393 -0.25680 -0.25295 -0.23972 -0.23635 -0.22393 -0.22164 -0.06723 -0.05489 -0.04891 0.00208 0.04974 0.07364 0.07963 0.08484 0.08844 0.10101 0.11229 0.12092 0.12287 0.12979 0.14382 0.14444 0.15402 0.16077 0.17833 0.19421 0.20225 0.20438 0.20634 0.22434 0.23618 0.23701 0.24763 0.26081 0.26893 0.28041 0.28879 0.30474 0.31616 0.32750 0.33356 0.33787 0.34851 0.35189 0.36320 0.37771 0.38080 0.38249 0.39110 0.40354 0.41172 0.42966 0.43245 0.43779 0.45293 0.47142 0.48672 0.50119 0.50923 0.52248 0.53711 0.56444 0.58671 0.59753 0.60576 0.61831 0.65148 0.66148 0.69447 0.70892 0.71951 0.76266 0.76494 0.78924 0.79924 0.81582 0.83891 0.85275 0.87432 0.90037 0.90732 0.91942 0.93612 0.96243 0.97165 1.00295 1.03968 1.05064 1.06921 1.09384 1.12036 1.12388 1.16368 1.16953 1.24290 1.26060 1.34207 1.38965 1.47521 1.49149 1.64176 1.67874 22.27571 22.37107 22.44022 22.52893 22.53351 22.54419 22.61373 22.64671 22.67455 22.76575 31.43840 31.49813 41.52850 41.53063 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 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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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85914 0.97972 0.84533 1.19505 1.12368 1.05357 0.39094 0.28051 0.33193 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0.93763 0.74961 0.91303 0.12161 0.24153 -0.00834 0.50872 0.22814 0.48188 0.16775 0.51057 0.25901 0.51021 0.24138 0.50447 0.22836 0.51525 0.24917 0.51396 0.23667 0.51550 0.25413 0.51549 0.25391 0.51534 0.25161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.192421 -0.241888 -0.186529 -0.400336 -0.317520 0.522198 0.160671 0.209370 -0.618957 -0.414164 -0.373771 -0.220217 -0.228048 -0.236850 0.263136 0.350368 0.230418 0.248411 0.267170 0.235580 0.249362 0.230370 0.230593 0.233053 0.00000 -9.55642977e-01 -9.13150776e-01 -9.90467766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4290 -2.3210 -0.2518 3.3690 -83.6057 -84.3487 -79.7952 4.0679 -5.9527 7.1007 -1.0224 -1.7655 2.7880 4.0679 -5.9527 7.1007 -80.2387 -13.6098 19.3971 27.9109 28.0856 -18.5855 -19.4988 -8.8203 21.5770 5.3737 -2455.7462 -664.1493 -516.0088 84.3919 -107.6192 -4.7069 129.2165 -22.8983 117.8482 -500.8540 -494.3403 -230.4076 45.6830 9.7549 -5.1006 0 -646.2319811 5.842E-9 2.025E-5 -0.7601626,-1.3126269,2.0727895,3.0243958,-4.4256705,5.2792062 C01 [X(C10H10N2O2)] -0.955643 -0.9131508 -0.0990468 @ 0.000006285 -0.000023311 -0.000004041 -0.000022586 0.000019414 -0.000018855 -0.000034257 0.000014371 0.000007001 -0.000013641 0.000026499 -0.000034169 0.000068319 -0.000025761 -0.000036418 -0.000035219 -0.000006677 0.000016425 -0.000033019 0.000047021 0.000009845 0.000057960 -0.000050532 0.000048099 0.000017899 0.000019387 -0.000000109 0.000001040 -0.000000662 -0.000006779 0.000030596 -0.000002016 -0.000006722 0.000001552 0.000009712 -0.000011453 -0.000017345 0.000000381 0.000009541 -0.000004446 -0.000004053 0.000010010 -0.000002759 -0.000004343 0.000012288 0.000014496 -0.000005434 0.000017311 -0.000012661 -0.000000485 -0.000014525 -0.000001649 -0.000005663 0.000016106 -0.000015773 0.000000834 -0.000011588 0.000000605 -0.000000108 -0.000001841 0.000001401 -0.000007032 0.000001854 -0.000003448 -0.000002056 -0.000000335 0.000001260 0.000000842 0.000001253 -0.000004609 -0.000000326 -0.000002899 180.11919999999992 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242953 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31969.inp" -scrdir="/scratch/" chk=000242953-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 000242953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000039 0.026738 0.005467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.2054640192 160 376 160 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719043 0.000000 3.589237 2.383496 0.000000 2.375262 2.394835 2.251954 0.000000 2.521937 3.608083 1.474620 2.353897 0.000000 3.147508 4.672994 2.528127 3.485734 1.528177 0.000000 1.250690 3.563657 2.368742 1.395231 1.562559 2.568502 0.000000 3.573853 1.255071 1.390143 1.434286 2.388418 3.530926 2.366435 0.000000 4.976451 2.980361 1.461586 3.663530 2.590740 3.226912 3.793349 2.507434 0.000000 3.639239 6.007580 3.760167 4.635512 2.544991 1.414570 3.465712 4.827455 4.295607 0.000000 3.979500 4.700608 2.976521 3.883176 2.561237 1.416940 3.335417 3.764437 3.498702 2.445939 0.000000 4.738390 7.108353 4.930490 5.803766 3.847832 2.452402 4.679367 5.981655 5.318329 1.412830 2.825304 0.000000 5.005847 6.042499 4.359864 5.222415 3.857039 2.452015 4.583932 5.160522 4.694232 2.823546 1.411546 2.446143 0.000000 5.329318 7.126262 5.174633 6.051596 4.363064 2.835403 5.141695 6.122460 5.486571 2.448872 2.449799 1.413639 1.414771 0.000000 2.845615 4.264262 2.138307 3.063908 1.109840 2.160145 2.167413 3.105026 2.923134 2.628850 3.438446 4.032284 4.599452 4.838741 0.000000 2.744175 2.708386 3.221398 1.020010 3.348026 4.408780 2.146731 2.153470 4.580406 5.520151 4.703141 6.641110 5.979774 6.840976 4.004441 0.000000 5.311390 3.688487 2.128829 4.238212 2.930822 3.680832 4.213011 3.200573 1.106761 4.481565 4.252498 5.577206 5.390764 5.968276 2.832767 5.162599 0.000000 5.357669 3.777034 2.122954 4.300407 2.902199 2.976804 4.250206 3.263597 1.104691 3.963173 2.977482 4.748908 3.958891 4.748953 3.326397 5.242915 1.797784 0.000000 5.657319 2.532687 2.084278 3.943663 3.470612 4.173078 4.418960 2.565501 1.102132 5.336149 4.222064 6.316859 5.404795 6.348249 3.881758 4.716480 1.796024 1.798711 0.000000 3.593968 6.343108 4.069500 4.849814 2.741355 2.177838 3.576707 5.129673 4.625673 1.096610 3.439782 2.178331 3.920134 3.441856 2.384268 5.717242 4.576427 4.478862 5.703480 0.000000 4.190072 3.918353 2.675661 3.485402 2.766636 2.179660 3.351838 3.174442 3.211494 3.439267 1.096717 3.922020 2.178859 3.443789 3.794062 4.227771 4.162816 2.802868 3.682009 4.345032 0.000000 5.410931 8.113444 5.880528 6.720366 4.720148 3.442975 5.508144 6.959370 6.228518 2.176430 3.920738 1.095441 3.440132 2.179387 4.717255 7.542467 6.359290 5.670661 7.263116 2.505420 5.017453 0.000000 5.824205 6.398181 5.017169 5.812703 4.734546 3.443257 5.364802 5.673570 5.263190 3.919164 2.175159 3.439705 1.095621 2.179896 5.564449 6.486420 6.067843 4.465348 5.810995 5.015751 2.506319 4.346783 0.000000 6.313362 8.140814 6.241657 7.098263 5.458567 3.930954 6.197713 7.173315 6.481714 3.442113 3.442466 2.180345 2.181238 1.095551 5.913002 7.853676 6.960641 5.669616 7.310573 4.347264 4.348772 2.512455 2.512466 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:9,14,12,13,10,11,6,5,7,8,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:24O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s2s3s4;s3;s6;s6;s10;s11;s12s13;s5;s4;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2469925 0.4838972 0.4140056 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= 28290 LenC2= 5118 LenP2D= 17883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.921746411969 -645.618535045894 0.303211366075 -646.049883090330 -0.431348044436 -646.226505840817 -0.176622750487 -646.228895083327 -0.002389242510 -646.231434070792 -0.002538987465 -646.231869228646 -0.000435157853 -646.231932216109 -0.000062987464 -646.231940533012 -0.000008316903 -646.231941936907 -0.000001403895 -646.232001465113 -0.000059528206 -646.232001608609 -0.000000143496 -646.232001564140 0.000000044469 -646.232001646632 -0.000000082492 -646.232001655345 -0.000000008713 -646.232001655427 -0.000000000082 -646.232001655476 -0.000000000049 -646.232001655479 -0.000000000003 -646.232001655 18 6.431680491515e+02 -3.217457731909e+03 1.072852217083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 2.77D+02 7.09D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 8.06D+01 1.81D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 3.99D-01 8.82D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 2.54D-04 1.45D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 6.12D-08 3.23D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.12D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.50D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.705 6.462 105.163 8.328 12.861 96.187 285.417 31.827 199.475 28.687 47.133 187.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087S 2018-01-21T14:35:33.000+01:00 -18.76635 -18.75432 -14.05827 -14.05210 -10.04558 -10.03255 -9.97764 -9.94071 -9.93487 -9.92012 -9.91998 -9.91962 -9.91938 -9.91891 -0.99536 -0.96951 -0.90879 -0.85002 -0.79227 -0.72570 -0.68851 -0.67876 -0.65182 -0.58781 -0.56465 -0.55584 -0.54443 -0.49387 -0.48130 -0.45464 -0.43444 -0.42701 -0.41641 -0.40152 -0.39492 -0.39029 -0.38615 -0.37723 -0.37091 -0.35974 -0.34656 -0.33445 -0.32040 -0.31393 -0.25681 -0.25296 -0.23972 -0.23635 -0.22394 -0.22164 -0.06724 -0.05489 -0.04892 0.00207 0.04973 0.07364 0.07962 0.08483 0.08843 0.10100 0.11225 0.12090 0.12286 0.12979 0.14381 0.14441 0.15401 0.16075 0.17831 0.19420 0.20220 0.20437 0.20632 0.22430 0.23617 0.23700 0.24761 0.26074 0.26892 0.28041 0.28876 0.30474 0.31612 0.32749 0.33347 0.33786 0.34851 0.35184 0.36320 0.37768 0.38079 0.38246 0.39106 0.40353 0.41168 0.42962 0.43244 0.43778 0.45287 0.47140 0.48669 0.50117 0.50924 0.52248 0.53711 0.56443 0.58670 0.59753 0.60576 0.61831 0.65147 0.66148 0.69446 0.70893 0.71952 0.76266 0.76494 0.78921 0.79923 0.81582 0.83891 0.85275 0.87433 0.90037 0.90731 0.91941 0.93613 0.96241 0.97165 1.00296 1.03966 1.05062 1.06921 1.09383 1.12036 1.12388 1.16365 1.16951 1.24288 1.26054 1.34204 1.38960 1.47520 1.49149 1.64171 1.67873 22.27570 22.37106 22.44022 22.52893 22.53351 22.54419 22.61373 22.64671 22.67455 22.76575 31.43839 31.49812 41.52849 41.53062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.192394 -0.241807 -0.186304 -0.400230 -0.317658 0.522481 0.160548 0.209084 -0.618953 -0.414350 -0.373872 -0.220198 -0.228065 -0.236855 0.263134 0.350375 0.230417 0.248407 0.267183 0.235649 0.249372 0.230372 0.230604 0.233058 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 O O N N C C C C C C C C C C -0.192394 -0.241807 -0.186304 -0.049855 -0.054524 0.522481 0.160548 0.209084 0.127053 -0.178701 -0.124500 0.010174 0.002539 -0.003796 0.00000 9.56896272e-01 -6.86393531e-01 6.08410567e-01 1.57704522e+02 6.46247002e+00 1.05163415e+02 8.32815857e+00 1.28606122e+01 9.61865245e+01 -8.5086 -5.8826 -0.0011 -0.0007 0.0000 5.9787 33.2962 58.8326 79.2165 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 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