Gaussian 09 GINC-KIMIK2021 CBGUSER 000242473 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5999.inp" -scrdir="/scratch/" chk=000242473.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 000242473 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 2 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 3 4 17 18 5 6 8 9 19 10 20 9 10 13 11 12 21 22 14 23 15 24 25 26 27 16 28 16 29 30 1.2121 1.5021 1.5214 1.1154 1.1083 1.4051 1.4012 1.4947 1.3932 1.0924 1.3976 1.0883 1.4062 1.4021 1.4941 1.4011 1.4041 1.0888 1.0882 1.3977 1.0915 1.3968 1.0927 1.0974 1.0997 1.0995 1.399 1.0887 1.399 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 17 2 2 5 1 1 2 3 3 9 3 3 10 9 9 10 4 4 11 5 5 7 6 6 7 8 8 14 8 8 15 7 7 7 25 25 26 11 11 16 12 12 16 14 14 15 2 2 2 2 2 2 3 3 3 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 17 18 17 18 18 5 6 6 2 8 8 9 19 19 10 20 20 10 13 13 11 12 12 7 21 21 7 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 15 30 30 111.7327 108.8105 111.7089 108.5942 110.4332 105.2996 120.0351 120.439 119.5159 120.7599 121.6901 117.5188 120.2311 119.671 120.0978 120.2003 120.3249 119.4735 119.2739 119.8595 120.8665 121.8797 118.2197 119.8905 120.3831 119.7419 119.8749 120.3948 119.5436 120.0615 119.895 120.293 119.8064 120.0537 119.4543 120.4903 112.8416 111.1699 111.2916 107.0193 107.0333 107.1842 120.1206 119.8736 120.0055 119.934 119.9625 120.1023 120.0971 119.9537 119.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 17 17 18 18 3 3 17 17 18 18 2 2 6 6 2 2 5 5 1 1 2 2 3 3 19 19 3 3 20 20 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 12 12 4 4 11 11 8 8 23 23 8 8 24 24 11 11 28 28 12 12 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 5 6 5 6 1 8 1 8 1 8 9 19 9 19 10 20 10 20 11 12 11 12 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 25 26 27 25 26 27 14 23 14 23 15 24 15 24 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -52.0369 129.1167 67.8578 -110.9885 -176.3155 4.8382 93.0868 -88.9112 -26.935 151.067 -141.923 36.079 -179.2148 0.8512 -0.3578 179.7082 179.0889 -0.4871 0.2366 -179.3393 -147.2677 31.5743 34.7501 -146.4079 0.2192 -179.8543 -179.8471 0.0794 0.0234 -179.8615 179.603 -0.2819 0.0418 -179.8846 179.9264 0.0 -0.1632 179.7211 179.9534 -0.1623 178.6006 -61.1537 58.25 -1.5167 118.729 -121.8674 179.5021 0.3675 0.679 -178.4556 -179.9876 -0.4534 -1.1218 178.4124 0.1375 -179.7022 179.2763 -0.5633 0.745 -179.66 -178.7843 0.8107 -0.516 179.7474 179.3234 -0.4132 0.0733 179.8098 -179.5212 0.2154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 39718 LenC2= 7044 LenP2D= 23567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.86D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00298 0.00724 0.00844 0.01488 0.01576 0.01695 0.02033 0.02045 0.02070 0.02077 0.02085 0.02094 0.02096 0.02102 0.02103 0.02109 0.02112 0.02116 0.02121 0.02159 0.02194 0.03284 0.05216 0.06304 0.07174 0.07239 0.10214 0.13123 0.15612 0.15961 0.15986 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16019 0.16062 0.16173 0.21361 0.21973 0.22003 0.22027 0.22330 0.23215 0.23757 0.24409 0.25002 0.25070 0.25504 0.29058 0.31272 0.31913 0.32449 0.32877 0.33238 0.33721 0.33770 0.33987 0.34346 0.34522 0.34553 0.34879 0.34955 0.34960 0.34991 0.35018 0.35455 0.36566 0.41502 0.41600 0.41612 0.41956 0.45081 0.45161 0.45522 0.45708 0.45743 0.45858 0.46499 0.50260 0.79444 RFO step: Lambda=-6.32665815D-08. 1 2 3 0.00256838 0.00000280 0.00000000 0.00000182 0.00000017 0.00000017 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.39563 2.89313 2.90564 2.08867 2.08879 2.68198 2.67474 2.83923 2.66383 2.07224 2.67202 2.07478 2.68426 2.67712 2.87109 2.68512 2.68796 2.07370 2.07272 2.66716 2.06754 2.66076 2.06952 2.08572 2.09084 2.09051 2.67285 2.07010 2.67704 2.07020 2.07099 1.96760 1.91637 1.91527 1.84854 1.93156 1.88160 2.10359 2.11482 2.06451 2.08445 2.10599 2.09268 2.10645 2.08501 2.09172 2.10924 2.08849 2.08537 2.05586 2.10913 2.11819 2.14214 2.06209 2.07894 2.11672 2.08418 2.08228 2.11358 2.08571 2.08390 2.09980 2.09965 2.08355 2.10399 2.05948 2.11971 1.94642 1.94239 1.94308 1.87983 1.88057 1.86803 2.09684 2.09259 2.09375 2.09388 2.09519 2.09411 2.09290 2.09449 2.09579 -0.86911 2.29770 1.18739 -1.92899 -3.03061 0.13619 1.78337 -1.34556 -0.31262 2.84163 -2.34733 0.80692 -3.11850 0.02080 -0.00141 3.13789 3.11459 -0.01312 -0.00234 -3.13005 -3.09355 0.05277 0.03522 -3.10164 0.00260 -3.14086 -3.13669 0.00304 0.00501 -3.13508 3.13275 -0.00734 -0.00002 -3.13974 3.13813 -0.00160 -0.00375 3.13634 3.14131 -0.00179 3.12690 -1.05663 1.02582 -0.01826 2.08139 -2.11935 -3.13410 0.02790 0.00272 -3.11847 3.13264 -0.00748 -0.00440 3.13867 0.00121 -3.13718 3.12259 -0.01581 0.00213 -3.13890 -3.14099 0.00116 -0.00352 3.13975 3.13487 -0.00505 0.00185 -3.14141 -3.14030 -0.00038 0.00011 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00001 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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 0.00032 -0.00002 -0.00013 -0.00002 0.00003 -0.00001 0.00005 -0.00020 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00006 0.00009 -0.00015 0.00001 -0.00006 0.00005 0.00031 -0.00030 -0.00001 -0.00007 -0.00003 0.00010 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00011 0.00010 0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 0.00006 -0.00009 -0.00005 -0.00005 0.00009 0.00008 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00188 0.00213 0.00200 0.00225 0.00203 0.00228 0.00065 0.00028 0.00049 0.00012 0.00045 0.00007 0.00021 0.00024 -0.00003 0.00000 -0.00022 -0.00033 0.00002 -0.00009 0.00090 0.00083 0.00127 0.00120 0.00005 0.00005 0.00003 0.00002 -0.00003 0.00000 0.00008 0.00011 -0.00006 -0.00006 -0.00008 -0.00008 0.00005 0.00002 0.00007 0.00004 0.00020 0.00022 0.00019 0.00018 0.00020 0.00017 -0.00011 -0.00015 -0.00004 -0.00008 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00007 0.00005 0.00011 0.00007 0.00002 0.00007 0.00002 0.00006 0.00002 0.00000 -0.00004 -0.00010 -0.00006 -0.00004 0.00000 -0.00007 0.00010 -0.00010 0.00005 -0.00002 -0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00013 -0.00009 0.00023 0.00010 -0.00016 0.00004 -0.00006 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 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0.00010 -0.00003 -0.00024 0.00024 0.00004 -0.00010 0.00034 -0.00036 0.00001 -0.00007 -0.00004 0.00011 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00013 0.00013 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00258 0.00271 0.00293 0.00306 0.00263 0.00277 0.00029 0.00000 0.00011 -0.00018 0.00008 -0.00022 0.00026 0.00005 0.00013 -0.00009 -0.00027 -0.00036 -0.00014 -0.00024 0.00145 0.00151 0.00174 0.00180 -0.00006 -0.00007 0.00016 0.00015 0.00008 -0.00002 0.00018 0.00008 0.00000 0.00001 0.00007 0.00008 -0.00001 0.00009 -0.00008 0.00002 0.00034 0.00034 0.00033 0.00041 0.00041 0.00040 -0.00023 0.00008 -0.00029 0.00002 0.00004 -0.00001 0.00010 0.00005 0.00034 0.00019 0.00003 -0.00012 0.00005 0.00001 0.00011 0.00006 -0.00018 -0.00012 -0.00004 0.00002 -0.00001 -0.00007 0.00004 -0.00002 2.39588 2.89321 2.90542 2.08871 2.08881 2.68191 2.67479 2.83900 2.66384 2.07222 2.67200 2.07475 2.68421 2.67714 2.87110 2.68519 2.68794 2.07369 2.07271 2.66712 2.06754 2.66075 2.06952 2.08570 2.09081 2.09049 2.67286 2.07009 2.67702 2.07019 2.07098 1.96771 1.91634 1.91503 1.84878 1.93159 1.88150 2.10393 2.11446 2.06452 2.08438 2.10595 2.09279 2.10644 2.08505 2.09170 2.10923 2.08847 2.08540 2.05587 2.10913 2.11818 2.14201 2.06222 2.07894 2.11674 2.08414 2.08230 2.11356 2.08570 2.08393 2.09980 2.09960 2.08360 2.10398 2.05945 2.11975 1.94642 1.94234 1.94309 1.87985 1.88058 1.86804 2.09683 2.09263 2.09372 2.09389 2.09519 2.09411 2.09292 2.09447 2.09580 -0.86653 2.30041 1.19031 -1.92594 -3.02798 0.13896 1.78366 -1.34557 -0.31251 2.84145 -2.34726 0.80670 -3.11824 0.02084 -0.00128 3.13780 3.11433 -0.01349 -0.00248 -3.13029 -3.09211 0.05428 0.03697 -3.09984 0.00255 -3.14093 -3.13653 0.00318 0.00509 -3.13510 3.13293 -0.00726 -0.00002 -3.13973 3.13820 -0.00152 -0.00376 3.13643 3.14123 -0.00177 3.12724 -1.05629 1.02614 -0.01785 2.08181 -2.11895 -3.13433 0.02798 0.00243 -3.11845 3.13268 -0.00749 -0.00430 3.13872 0.00155 -3.13699 3.12262 -0.01592 0.00219 -3.13890 -3.14088 0.00122 -0.00370 3.13962 3.13484 -0.00502 0.00184 -3.14149 -3.14026 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.009219 0.002568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269735e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 4 3 4 17 18 5 6 8 9 19 10 20 9 10 13 11 12 21 22 14 23 15 24 25 26 27 16 28 16 29 30 1.2677 1.531 1.5376 1.1053 1.1053 1.4192 1.4154 1.5025 1.4096 1.0966 1.414 1.0979 1.4205 1.4167 1.5193 1.4209 1.4224 1.0974 1.0968 1.4114 1.0941 1.408 1.0951 1.1037 1.1064 1.1062 1.4144 1.0955 1.4166 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 17 2 2 5 1 1 2 3 3 9 3 3 10 9 9 10 4 4 11 5 5 7 6 6 7 8 8 14 8 8 15 7 7 7 25 25 26 11 11 16 12 12 16 14 14 15 2 2 2 2 2 2 3 3 3 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 17 18 17 18 18 5 6 6 2 8 8 9 19 19 10 20 20 10 13 13 11 12 12 7 21 21 7 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 15 30 30 112.7352 109.8001 109.737 105.9135 110.67 107.8077 120.5268 121.1703 118.2877 119.43 120.6643 119.9016 120.6908 119.4624 119.8467 120.8506 119.6616 119.483 117.7921 120.844 121.3636 122.7356 118.1492 119.1146 121.279 119.415 119.3059 121.0992 119.5023 119.3984 120.3098 120.3014 119.3787 120.5499 117.9997 121.4504 111.5218 111.2905 111.3303 107.7061 107.7489 107.03 120.1402 119.8966 119.963 119.9707 120.0456 119.9836 119.9142 120.0055 120.0802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 17 17 18 18 3 3 17 17 18 18 2 2 6 6 2 2 5 5 1 1 2 2 3 3 19 19 3 3 20 20 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 12 12 4 4 11 11 8 8 23 23 8 8 24 24 11 11 28 28 12 12 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 5 6 5 6 1 8 1 8 1 8 9 19 9 19 10 20 10 20 11 12 11 12 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 25 26 27 25 26 27 14 23 14 23 15 24 15 24 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -49.7961 131.6484 68.0323 -110.5232 -173.6412 7.8033 102.1797 -77.0951 -17.9118 162.8134 -134.4922 46.233 -178.6771 1.1916 -0.0807 179.788 178.4531 -0.7518 -0.1339 -179.3388 -177.2476 3.0234 2.0182 -177.7109 0.1491 -179.9579 -179.7191 0.1739 0.2869 -179.6269 179.4932 -0.4207 -0.0009 -179.894 179.8016 -0.0915 -0.2148 179.6991 179.9838 -0.1023 179.1582 -60.5402 58.7749 -1.0464 119.2551 -121.4297 -179.5706 1.5983 0.1559 -178.6751 179.487 -0.4283 -0.2521 179.8326 0.0694 -179.7474 178.9112 -0.9056 0.1221 -179.8459 -179.9655 0.0665 -0.2017 179.8941 179.615 -0.2891 0.1061 -179.9898 -179.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.15989999999994 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381232 0.000000 3.234979 1.502097 0.000000 1.212092 1.521439 2.502698 0.000000 3.286343 2.518612 1.405091 3.004650 0.000000 4.550970 2.520409 1.401244 3.648827 2.424409 0.000000 5.620998 4.313880 2.811879 5.084340 2.429020 2.429457 0.000000 2.367856 2.578820 3.361095 1.494693 3.994523 4.145460 5.683741 0.000000 4.611106 3.800108 2.426222 4.327046 1.393207 2.796954 1.406186 5.133123 0.000000 5.586110 3.804493 2.426309 4.800212 2.796551 1.397596 1.402147 5.255555 2.423143 0.000000 3.576151 3.037737 3.367411 2.531673 4.153834 3.691594 5.259398 1.401126 5.032090 4.662252 0.000000 2.869516 3.784292 4.714796 2.488006 5.228550 5.546775 7.027923 1.404055 6.385669 6.652918 2.428017 0.000000 7.014306 5.807873 4.305900 6.531882 3.793050 3.802635 1.494059 7.063234 2.510292 2.519474 6.540744 8.380502 0.000000 4.749042 4.404152 4.717993 3.806674 5.468632 4.857339 6.332038 2.422578 6.222307 5.697034 1.397707 2.797505 7.485414 0.000000 4.245205 4.947033 5.756703 3.778731 6.324793 6.380110 7.863072 2.426245 7.361508 7.413524 2.801923 1.396769 9.137423 2.424271 0.000000 5.017651 5.196488 5.757435 4.292222 6.425150 6.091910 7.561370 2.798079 7.290967 7.003614 2.423453 2.420388 8.739999 1.398956 1.398983 0.000000 2.544461 1.115438 2.140325 2.154354 2.864580 3.178299 4.782676 3.452688 4.155625 4.380217 4.107197 4.468580 6.246422 5.455242 5.730356 6.142068 0.000000 3.202954 1.108335 2.171708 2.172690 3.446743 2.629708 4.837553 2.713884 4.596933 4.024675 2.916492 3.867038 6.307918 4.139824 4.852994 4.963317 1.767777 0.000000 2.658965 2.720517 2.165011 2.791691 1.092406 3.413526 3.419376 3.955277 2.158893 3.888951 4.444341 4.997169 4.668007 5.758712 6.197523 6.519301 2.853803 3.797718 0.000000 4.981789 2.734980 2.165168 3.939389 3.414704 1.088341 3.411028 4.236523 3.885246 2.152800 3.659548 5.588793 4.670787 4.694995 6.311913 5.935895 3.403083 2.378437 4.317479 0.000000 5.067637 4.669452 3.411231 5.003868 2.152083 3.885716 2.165175 5.841920 1.088765 3.411054 5.839029 6.991314 2.715228 6.987564 7.977987 7.976210 4.926407 5.557091 2.481154 4.974008 0.000000 6.583990 4.672400 3.408872 5.718132 3.884724 2.153431 2.163059 6.030410 3.412406 1.088194 5.262529 7.419527 2.735061 6.137257 8.061454 7.502474 5.257613 4.696862 4.977116 2.469661 4.314696 0.000000 3.875488 2.755292 2.667936 2.760536 3.553785 2.711936 4.308513 2.167372 4.275881 3.611074 1.091534 3.419628 5.576945 2.159106 3.893360 3.411021 3.869641 2.640220 4.088739 2.718594 5.173275 4.173254 0.000000 2.610645 4.067226 5.134939 2.673255 5.515771 6.142352 7.554594 2.161957 6.754275 7.278877 3.414511 1.092660 8.931656 3.889988 2.166478 3.414309 4.511021 4.283657 5.084635 6.247544 7.272608 8.121409 4.317828 0.000000 7.762239 6.322392 4.843923 7.150537 4.597788 4.041098 2.170121 7.565558 3.441108 2.646560 6.881909 8.911329 1.097402 7.724443 9.576696 9.046289 6.811218 6.657526 5.560876 4.716262 3.787624 2.400760 5.854003 9.546330 0.000000 7.427019 6.283183 4.811283 7.068016 4.150162 4.440100 2.151347 7.771678 2.836722 3.240636 7.386353 9.083076 1.099712 8.415785 9.938799 9.640409 6.547964 6.856542 4.910244 5.331047 2.784154 3.485309 6.443239 9.540944 1.766386 0.000000 7.207614 6.289840 4.812327 6.788107 4.139409 4.454217 2.152701 7.201715 2.819159 3.259752 6.655146 8.441857 1.099506 7.494461 9.119784 8.695904 6.813024 6.851017 4.893700 5.353655 2.750730 3.517109 5.769710 9.007012 1.766379 1.769957 0.000000 5.688054 5.062737 5.149299 4.686201 5.926614 5.005673 6.379046 3.408941 6.490052 5.665895 2.157491 3.886180 7.396281 1.088713 3.410531 2.160021 6.151363 4.718667 6.368807 4.768613 7.279541 5.928703 2.482571 4.978605 7.496209 8.395295 7.380334 0.000000 4.928546 5.885690 6.771139 4.644919 7.285037 7.447663 8.906720 3.413008 8.344641 8.491422 3.890714 2.157664 10.175006 3.411269 1.088796 2.161144 6.579479 5.800716 7.063025 7.373189 8.907792 9.149536 4.982131 2.494993 10.638082 10.962734 10.123709 4.310102 0.000000 6.085964 6.257567 6.773990 5.381725 7.441952 7.006757 8.431612 3.887623 8.236352 7.849905 3.409990 3.407487 9.536330 2.160159 2.160131 1.089548 7.211112 5.964985 7.563218 6.795878 8.907864 8.262279 4.308871 4.314940 9.779775 10.480665 9.439827 2.487424 2.488996 0.000000 1.0823461 0.2855368 0.2516458 -9.91198 -9.91133 -9.91097 -9.91068 -9.91061 -9.90362 -9.90189 -9.90022 -9.89893 -9.89802 -9.88793 -0.98127 -0.79390 -0.78908 -0.73042 -0.70027 -0.68714 -0.67930 -0.66613 -0.60730 -0.57126 -0.55513 -0.55341 -0.52369 -0.50237 -0.46361 -0.44769 -0.43260 -0.42090 -0.40870 -0.40464 -0.39250 -0.38485 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13245 0.85921 0.97317 0.84659 1.18680 1.12446 1.09324 0.39869 0.33399 0.22448 1.17419 0.81410 0.72124 0.71390 0.88572 0.88984 0.93964 0.11944 0.16055 0.25413 1.17436 0.81399 0.75576 0.36844 0.85418 0.86699 0.88209 -0.03197 -0.08175 -0.10760 1.17456 0.81372 0.79397 0.34552 0.83775 0.80271 0.85154 0.12177 0.08905 0.07809 1.17434 0.81399 0.75066 0.55116 0.87461 0.85819 0.90131 0.09596 0.14719 0.22476 1.17436 0.81400 0.75135 0.53429 0.88256 0.86870 0.88111 0.18235 0.22992 0.13801 1.17438 0.81403 0.75939 0.36726 0.86114 0.85492 0.87672 -0.01560 -0.03609 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-93.0265 -96.1386 1.2165 -0.2439 0.6348 9.9290 -3.4085 -6.5206 1.2165 -0.2439 0.6348 -39.2057 17.3604 91.7432 1.1351 42.5193 29.8814 -4.6552 0.5096 16.5457 -9.8768 -4160.7518 -458.4830 -1128.2375 102.9325 -110.9819 172.5605 -25.5922 -186.1415 -8.9114 -855.5860 -865.4770 -243.2053 -22.9688 -46.0765 38.2547 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 0 0 196.15989999999994 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426285 0.000000 3.383084 1.530977 0.000000 1.267712 1.537599 2.554925 0.000000 3.487426 2.562318 1.419242 3.060680 0.000000 4.716558 2.567186 1.415411 3.731965 2.433431 0.000000 5.876938 4.402287 2.871542 5.203697 2.466577 2.464870 0.000000 2.409827 2.631517 3.339638 1.502455 3.889333 4.192762 5.657866 0.000000 4.846762 3.861371 2.458369 4.409127 1.409639 2.809699 1.420451 5.034209 0.000000 5.797288 3.869190 2.460750 4.903343 2.813305 1.413970 1.416671 5.277816 2.429233 0.000000 3.705721 3.040785 3.433813 2.566171 4.243074 3.799353 5.438795 1.420905 5.167618 4.817187 0.000000 2.825468 3.915869 4.626960 2.509392 4.915471 5.554011 6.769010 1.422407 6.010384 6.547994 2.451323 0.000000 7.307380 5.921526 4.390841 6.679308 3.858560 3.862753 1.519314 7.051521 2.557134 2.560419 6.759580 8.087196 0.000000 4.866225 4.451952 4.747202 3.852111 5.454457 4.942869 6.389158 2.456673 6.220021 5.784054 1.411402 2.825393 7.563645 0.000000 4.233278 5.088437 5.669429 3.813481 5.991774 6.390086 7.553578 2.457990 6.935763 7.288287 2.829589 1.408015 8.770383 2.450693 0.000000 5.079729 5.306839 5.721400 4.340300 6.223585 6.135690 7.388387 2.838698 7.030289 6.959231 2.448951 2.445858 8.535500 1.414409 1.416631 0.000000 2.486878 1.105279 2.170698 2.125510 2.919270 3.223373 4.875476 3.489642 4.226693 4.445153 4.085610 4.618350 6.364967 5.489845 5.895101 6.260524 0.000000 3.224133 1.105342 2.169939 2.187656 3.463610 2.646777 4.892151 2.840332 4.626943 4.057828 2.852674 4.191908 6.386913 4.192442 5.195605 5.197685 1.786246 0.000000 2.852729 2.760448 2.178919 2.826556 1.096580 3.429078 3.455340 3.811184 2.174438 3.909854 4.510266 4.608396 4.730766 5.717566 5.794576 6.272687 2.909596 3.821096 0.000000 5.116708 2.774119 2.178743 4.022113 3.432275 1.097926 3.452334 4.356008 3.907535 2.175515 3.748540 5.767040 4.734895 4.826727 6.518530 6.125755 3.437762 2.394042 4.341854 0.000000 5.307029 4.731782 3.446919 5.079533 2.170416 3.907013 2.178941 5.708544 1.097354 3.426276 5.977621 6.509714 2.758511 6.963827 7.425462 7.631622 5.000356 5.591794 2.494337 5.004867 0.000000 6.797586 4.740781 3.448173 5.831010 3.910089 2.174827 2.176127 6.087911 3.427025 1.096838 5.429463 7.377283 2.767023 6.257236 8.005711 7.514799 5.324968 4.734676 5.006647 2.494490 4.338126 0.000000 4.060595 2.677195 2.866884 2.803797 3.917757 2.915481 4.810612 2.187409 4.758170 3.981954 1.094094 3.447603 6.143598 2.168918 3.923509 3.435667 3.755365 2.284430 4.416935 2.711260 5.693470 4.504966 0.000000 2.458012 4.201331 4.999804 2.669452 5.101123 6.109834 7.191941 2.164529 6.255241 7.105994 3.432567 1.095141 8.515558 3.920224 2.188817 3.448539 4.682629 4.650632 4.565798 6.412118 6.633433 8.017970 4.339122 0.000000 8.034731 6.414275 4.907651 7.285134 4.646987 4.079368 2.181021 7.569661 3.475822 2.667904 7.090933 8.674202 1.103715 7.816220 9.276520 8.888488 6.905368 6.713330 5.611040 4.756468 3.829321 2.412365 6.368859 9.200093 0.000000 7.699469 6.398620 4.899638 7.206298 4.218544 4.506351 2.180189 7.752941 2.886578 3.288155 7.597395 8.779623 1.106424 8.492307 9.564288 9.435956 6.673060 6.945429 4.974294 5.402640 2.828702 3.527534 6.985697 9.104304 1.784703 0.000000 7.536982 6.410256 4.902033 6.947436 4.212891 4.515647 2.180554 7.166117 2.875513 3.300856 6.886694 8.058517 1.106248 7.549822 8.632570 8.401214 6.938026 6.929569 4.965981 5.419146 2.807116 3.549189 6.406097 8.485360 1.785048 1.779016 0.000000 5.836778 5.085902 5.221747 4.738473 6.016538 5.122372 6.569008 3.448115 6.629550 5.838164 2.175626 3.920833 7.634576 1.095451 3.443433 2.179047 6.153598 4.679108 6.435164 4.872280 7.424640 6.124875 2.494201 5.015644 7.737223 8.628332 7.626648 0.000000 4.883967 6.053476 6.658055 4.683064 6.865980 7.440352 8.485449 3.450046 7.791123 8.306999 3.925090 2.174221 9.660164 3.443275 1.095502 2.181311 6.786379 6.212878 6.558523 7.602956 8.183170 9.044085 5.018993 2.527961 10.208339 10.433429 9.450916 4.348414 0.000000 6.151303 6.377340 6.736201 5.436140 7.222272 7.049899 8.222970 3.934618 7.939651 7.789913 3.441264 3.438848 9.278956 2.179893 2.182696 1.095920 7.343916 6.215834 7.297022 6.999282 8.512657 8.262651 4.338242 4.358005 9.575822 10.223563 9.073062 2.509578 2.513398 0.000000 0.9466401 0.2890354 0.2574258 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 39718 LenC2= 7055 LenP2D= 23517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.55D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.048974407512 -654.149230817587 -0.100256410075 -654.250218453474 -0.100987635886 -653.555024255034 0.695194198440 -654.255549229262 -0.700524974228 -654.331097767393 -0.075548538131 -654.331944156375 -0.000846388982 -654.332150066768 -0.000205910393 -654.332170782873 -0.000020716106 -654.332271406644 -0.000100623770 -654.332271185528 0.000000221116 -654.332271705716 -0.000000520188 -654.332271738185 -0.000000032469 -654.332271764615 -0.000000026431 -654.332271765745 -0.000000001129 -654.332271765809 -0.000000000065 -654.332271765815 -0.000000000006 -654.332271766 17 6.517270651742e+02 -3.480984515592e+03 1.195256598230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06017638e-02 -3.14881087e-01 1.14734006e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000784009 0.036498475 -0.069428379 -0.002937428 -0.019612991 -0.007963278 -0.002341280 -0.003989301 0.000437905 -0.004388106 -0.033984510 0.054675844 -0.002916294 0.003931765 -0.007949361 -0.001688373 -0.003295969 0.003019163 0.005317430 0.001902257 0.004160217 0.005681868 0.000132615 -0.006617231 0.001814881 0.002588906 -0.001457365 0.001370270 -0.002218651 0.003719979 0.007552934 -0.005820952 0.007338926 -0.004322242 0.003374999 -0.009604203 0.009703544 0.004084605 0.005476354 0.002943062 -0.000465339 0.009326475 -0.008012248 0.002633882 -0.005060343 -0.008007801 0.002594841 0.008169112 -0.003367278 0.005782993 0.001356909 0.001718526 0.003500033 0.002017003 -0.001248887 0.000616081 -0.002087626 -0.003835155 -0.004553010 0.001226200 0.003299811 0.004069323 -0.001507480 0.002644086 -0.001617598 0.004749761 0.001626538 -0.000344533 0.000424228 0.000916900 -0.000342149 -0.001957761 -0.000277735 -0.002915491 0.003373991 0.004008682 0.000628032 -0.002495520 0.000435100 0.004683023 0.000486684 0.000905818 0.000078288 0.004594210 -0.004288170 0.001075539 -0.001346817 -0.003092464 0.000984839 0.002922402 0.069428379 0.011598516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.343629342224 -654.343761180906 -0.000131838682 -654.343761035430 0.000000145476 -654.343552350741 0.000208684689 -654.343550873761 0.000001476979 -654.343553270535 -0.000002396773 -654.343553405941 -0.000000135406 -654.343553454378 -0.000000048437 -654.343553455702 -0.000000001324 -654.343553455927 -0.000000000225 -654.343553455935 -0.000000000008 -654.343553455956 -0.000000000022 -654.343553456 12 6.508977514855e+02 -3.458549287442e+03 1.184559579009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.753586 -9.990063 -9.923513 -9.921534 -9.920550 -9.919491 -9.918146 -9.916738 -9.915860 -9.914163 -9.909367 -9.906664 -9.904525 -9.902754 -9.902221 -9.893069 -0.948309 -0.787993 -0.781276 -0.724284 -0.696943 -0.685777 -0.673709 -0.662951 -0.607032 -0.572627 -0.553758 -0.549699 -0.521264 -0.500558 -0.463599 -0.445014 -0.428537 -0.417989 -0.407893 -0.403837 -0.391692 -0.383878 -0.377064 -0.373205 -0.370787 -0.365471 -0.350581 -0.343476 -0.333604 -0.322245 -0.317283 -0.308743 -0.303962 -0.299562 -0.294266 -0.239350 -0.235825 -0.225763 -0.215754 -0.198496 -0.097781 -0.047984 -0.038990 -0.034192 -0.009252 0.077321 0.088461 0.090541 0.099914 0.103910 0.112407 0.122645 0.126470 0.132098 0.139157 0.146568 0.152470 0.155446 0.156896 0.163444 0.171627 0.180560 0.186723 0.191092 0.194199 0.202325 0.216888 0.225297 0.240817 0.247586 0.252964 0.254711 0.266227 0.268432 0.278638 0.282822 0.299872 0.309588 0.316094 0.320604 0.337502 0.339764 0.342542 0.350393 0.352798 0.358248 0.365371 0.371103 0.373020 0.380493 0.391207 0.393377 0.394930 0.398464 0.404798 0.415464 0.417525 0.420493 0.432041 0.434234 0.443520 0.448874 0.458674 0.484025 0.490699 0.503961 0.522463 0.531778 0.535881 0.546930 0.571196 0.588958 0.611766 0.621371 0.631405 0.638179 0.652738 0.661189 0.681481 0.708744 0.728166 0.736469 0.770070 0.786268 0.795999 0.807730 0.857357 0.892853 0.901297 0.906689 0.921890 0.947490 0.955593 0.975076 0.983757 0.995609 1.007877 1.030623 1.047413 1.062238 1.075830 1.095491 1.106222 1.137213 1.145637 1.188409 1.198718 1.221757 1.260577 1.281123 1.316574 1.373300 1.400659 1.475865 1.487344 1.704797 22.279283 22.360098 22.498746 22.538683 22.545947 22.577170 22.587701 22.613858 22.652999 22.665170 22.666306 22.681571 22.712143 22.769502 22.786692 41.554326 29.116960 15.956084 15.953592 15.956100 15.954175 15.956125 15.955577 15.955707 15.956611 15.954438 15.954655 15.954803 15.955001 15.954731 15.954494 15.956125 2.615076 1.510865 1.480250 1.518792 1.629619 1.617155 1.597807 1.485665 1.587484 1.560271 1.473068 1.407411 1.457437 1.295288 1.250112 1.146606 1.250957 1.328824 1.419940 1.306478 1.438118 1.196581 1.287971 0.990577 1.198330 1.474624 1.502472 1.168337 1.264762 1.418824 1.440105 1.369974 1.237718 1.500806 1.382746 1.208287 1.276738 1.131265 1.484634 2.091724 1.756927 1.383680 1.352180 1.454975 1.722068 1.261561 1.281438 1.335282 1.450089 1.371856 1.183800 1.138161 1.271472 1.041949 1.202879 1.423724 1.292281 1.291721 1.137059 1.315777 1.274204 0.957186 1.220490 0.868800 1.395926 1.242251 1.109571 1.292894 1.134167 1.366694 1.444877 1.278041 1.109216 1.320459 1.488802 1.647237 1.467356 1.326960 1.900755 1.544168 1.704765 1.497363 1.478787 1.705632 1.702996 1.741045 1.750343 1.732168 1.640819 1.903696 1.638782 1.806844 2.067850 2.164406 1.940662 1.926242 2.009447 2.006145 1.720063 2.041194 1.907566 1.755405 1.815118 1.850480 2.048015 2.009122 1.822094 2.460009 2.081447 2.060615 2.193679 2.211396 2.885248 2.397127 3.355362 2.439993 2.120837 2.388027 2.118029 2.601257 2.460238 2.340690 2.234350 2.534680 2.358549 2.274655 2.542290 3.056901 2.755848 2.873290 2.900249 3.027138 2.923073 2.952547 3.003235 3.031966 2.956265 2.938390 2.889575 2.631638 2.912268 2.753146 2.721409 2.820176 2.723283 2.577410 2.571715 2.737482 2.625778 2.691809 2.677712 2.784237 2.760106 2.927443 2.922752 5.155283 57.411571 57.407436 57.412321 57.414484 57.405987 57.407411 57.403504 57.403958 57.392794 57.379103 57.392215 57.394903 57.397790 57.381233 57.382833 105.843226 6.508977514855D+02 PT2202.500S 2018-01-17T08:39:04.000+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 25 26 27 28 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.173064 -0.672753 0.505518 0.091323 -0.392160 -0.456648 0.457596 0.315956 -0.359317 -0.436234 -0.359914 -0.386803 -0.821491 -0.248556 -0.228790 -0.231350 0.251520 0.234157 0.267001 0.245718 0.236911 0.237734 0.261273 0.267558 0.225263 0.232341 0.231535 0.234326 0.236142 0.235210 0.00000 -9.91949 -9.91815 -9.91674 -9.91586 -9.91416 -9.90937 -9.90666 -9.90453 -9.90275 -9.90222 -9.89307 -0.94831 -0.78799 -0.78128 -0.72428 -0.69694 -0.68578 -0.67371 -0.66295 -0.60703 -0.57263 -0.55376 -0.54970 -0.52126 -0.50056 -0.46360 -0.44501 -0.42854 -0.41799 -0.40789 -0.40384 -0.39169 -0.38388 -0.37706 -0.37320 -0.37079 -0.36547 -0.35058 -0.34348 -0.33360 -0.32224 -0.31728 -0.30874 -0.30396 -0.29956 -0.29427 -0.23935 -0.23583 -0.22576 -0.21575 -0.19850 -0.09778 -0.04798 -0.03899 -0.03419 -0.00925 0.07732 0.08846 0.09054 0.09991 0.10391 0.11241 0.12264 0.12647 0.13210 0.13916 0.14657 0.15247 0.15545 0.15690 0.16344 0.17163 0.18056 0.18672 0.19109 0.19420 0.20232 0.21689 0.22530 0.24082 0.24759 0.25296 0.25471 0.26623 0.26843 0.27864 0.28282 0.29987 0.30959 0.31609 0.32060 0.33750 0.33976 0.34254 0.35039 0.35280 0.35825 0.36537 0.37110 0.37302 0.38049 0.39121 0.39338 0.39493 0.39846 0.40480 0.41546 0.41752 0.42049 0.43204 0.43423 0.44352 0.44887 0.45867 0.48402 0.49070 0.50396 0.52246 0.53178 0.53588 0.54693 0.57120 0.58896 0.61177 0.62137 0.63141 0.63818 0.65274 0.66119 0.68148 0.70874 0.72817 0.73647 0.77007 0.78627 0.79600 0.80773 0.85736 0.89285 0.90130 0.90669 0.92189 0.94749 0.95559 0.97508 0.98376 0.99561 1.00788 1.03062 1.04741 1.06224 1.07583 1.09549 1.10622 1.13721 1.14564 1.18841 1.19872 1.22176 1.26058 1.28112 1.31657 1.37330 1.40066 1.47587 1.48734 1.70480 22.27928 22.36010 22.49875 22.53868 22.54595 22.57717 22.58770 22.61386 22.65300 22.66517 22.66631 22.68157 22.71214 22.76950 22.78669 41.55433 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 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 -18.75359 -9.99006 -9.92351 -9.92153 -9.92055 -9.91949 -9.91815 -9.91674 -9.91586 -9.91416 -9.90937 -9.90666 -9.90453 -9.90275 -9.90222 -9.89307 -0.94831 -0.78799 -0.78128 -0.72428 -0.69694 -0.68578 -0.67371 -0.66295 -0.60703 -0.57263 -0.55376 -0.54970 -0.52126 -0.50056 -0.46360 -0.44501 -0.42854 -0.41799 -0.40789 -0.40384 -0.39169 -0.38388 -0.37706 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85914 0.97590 0.86816 1.18726 1.10497 1.07124 0.41282 0.37607 0.23451 1.17422 0.81409 0.72047 0.72183 0.86857 0.88867 0.94423 0.11618 0.16699 0.26206 1.17441 0.81404 0.75475 0.39275 0.83644 0.86798 0.87188 0.00897 -0.11269 -0.11363 1.17467 0.81375 0.79305 0.37568 0.81963 0.77043 0.85512 0.10746 0.11760 0.04771 1.17438 0.81401 0.75086 0.56302 0.85981 0.86322 0.89265 0.11384 0.12862 0.22310 1.17439 0.81404 0.75103 0.55022 0.86459 0.87513 0.87259 0.18027 0.22356 0.13219 1.17443 0.81406 0.75811 0.39536 0.84373 0.85791 0.86668 0.00489 -0.05002 -0.09900 1.17438 0.81386 0.75479 0.46744 0.86155 0.83447 0.90599 0.02181 0.07312 -0.20980 1.17439 0.81404 0.75085 0.55819 0.86180 0.87677 0.87273 0.14302 0.21364 0.08259 1.17440 0.81404 0.75192 0.54903 0.85961 0.86403 0.88468 0.16387 0.13348 0.22405 1.17440 0.81394 0.75500 0.57421 0.87216 0.82020 0.91277 0.15446 0.22723 0.04138 1.17441 0.81401 0.75605 0.55635 0.84564 0.80033 0.95652 0.10167 0.15812 0.19084 1.17420 0.81432 0.72339 0.73067 0.89197 0.92188 0.91649 0.17853 0.22803 0.22756 1.17441 0.81412 0.75483 0.52593 0.85433 0.81792 0.93500 0.06330 0.14317 0.16171 1.17441 0.81414 0.75486 0.53278 0.87181 0.82702 0.90771 0.16877 0.20927 -0.03016 1.17445 0.81414 0.75929 0.53314 0.86107 0.80864 0.92185 0.14674 0.15706 0.04837 0.50591 0.23566 0.51065 0.26637 0.51426 0.23097 0.51678 0.25505 0.51586 0.25503 0.51677 0.25382 0.51715 0.23576 0.50987 0.21236 0.51130 0.26574 0.50768 0.26082 0.50783 0.26117 0.51556 0.25420 0.51540 0.25166 0.51541 0.25177 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 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.222623 -0.677317 0.505098 0.124914 -0.383530 -0.437998 0.433864 0.302378 -0.348016 -0.419108 -0.345742 -0.353942 -0.807035 -0.244719 -0.230622 -0.224765 0.258434 0.222979 0.254769 0.228166 0.229109 0.229411 0.247084 0.277765 0.222955 0.231500 0.231003 0.230232 0.232936 0.232819 0.00000 6.60954225e-02 -2.86186420e-02 1.36830122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1680 -0.0727 3.4779 3.4827 -82.6289 -89.3226 -98.8141 -1.0474 -2.5068 -2.9894 7.6263 0.9326 -8.5589 -1.0474 -2.5068 -2.9894 -20.0012 29.2265 104.7142 -6.9901 57.5135 41.8369 1.8294 11.7083 15.7197 -4.0039 -4134.0712 -602.5290 -1208.2676 60.0016 -139.0379 139.6246 -56.9135 -219.9136 -73.3161 -803.5136 -853.8845 -266.1337 -38.2214 -43.4694 23.5315 0 -654.3435535 4.23E-9 3.267E-5 5.6699549,0.6933679,-6.3633228,-0.7786991,-1.8637467,-2.2225391 C01 [X(C15H14O1)] 0.0660954 -0.0286186 1.3683012 @ -0.000006479 0.000011975 -0.000105484 -0.000104476 -0.000004505 -0.000038805 0.000036943 0.000075112 -0.000027497 0.000039270 -0.000039350 0.000206906 -0.000022655 -0.000013214 0.000019931 -0.000000793 -0.000025244 0.000017253 -0.000011618 0.000010267 -0.000028818 0.000025327 -0.000002103 -0.000071456 0.000017689 -0.000002235 0.000012278 0.000006586 -0.000000012 0.000010496 -0.000015559 -0.000002523 0.000017900 -0.000020957 -0.000012446 0.000015641 -0.000004567 0.000010027 -0.000009123 0.000021804 0.000010433 0.000002494 0.000005668 -0.000011544 -0.000003941 -0.000004136 0.000000889 -0.000011820 0.000013926 -0.000042042 0.000020066 0.000022418 -0.000012413 0.000020535 0.000002589 -0.000014250 -0.000002776 0.000002992 0.000017838 0.000010643 -0.000005929 -0.000009411 -0.000012827 -0.000001637 0.000017292 -0.000000694 0.000000086 0.000004533 0.000007405 0.000000239 -0.000019480 -0.000005824 0.000003790 0.000022756 -0.000010802 -0.000005661 0.000008537 -0.000006704 0.000001426 0.000008549 -0.000011967 -0.000001361 0.000015273 -0.000000368 0.000002254 -0.000007906 -0.000006315 0.000002823 0.000005195 -0.000006325 196.15989999999994 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242473 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15604.inp" -scrdir="/scratch/" chk=000242473-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 000242473 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000049 0.116400 0.031580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.155912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.7484114141 188 440 188 56 56 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 30 30 30 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 0 0 196.15989999999994 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426285 0.000000 3.383084 1.530977 0.000000 1.267712 1.537600 2.554925 0.000000 3.487425 2.562318 1.419242 3.060680 0.000000 4.716557 2.567185 1.415410 3.731965 2.433430 0.000000 5.876938 4.402287 2.871542 5.203697 2.466577 2.464870 0.000000 2.409827 2.631517 3.339638 1.502455 3.889333 4.192762 5.657866 0.000000 4.846762 3.861371 2.458370 4.409128 1.409640 2.809699 1.420451 5.034210 0.000000 5.797288 3.869190 2.460750 4.903343 2.813306 1.413971 1.416671 5.277817 2.429234 0.000000 3.705721 3.040786 3.433813 2.566172 4.243074 3.799353 5.438796 1.420906 5.167619 4.817188 0.000000 2.825467 3.915869 4.626960 2.509392 4.915471 5.554010 6.769010 1.422407 6.010384 6.547994 2.451323 0.000000 7.307380 5.921525 4.390841 6.679308 3.858560 3.862753 1.519314 7.051520 2.557134 2.560419 6.759581 8.087196 0.000000 4.866224 4.451952 4.747202 3.852111 5.454456 4.942868 6.389158 2.456674 6.220021 5.784054 1.411401 2.825393 7.563644 0.000000 4.233278 5.088437 5.669429 3.813482 5.991774 6.390086 7.553578 2.457991 6.935763 7.288287 2.829589 1.408015 8.770383 2.450693 0.000000 5.079728 5.306839 5.721400 4.340300 6.223585 6.135689 7.388388 2.838698 7.030289 6.959231 2.448950 2.445858 8.535500 1.414409 1.416630 0.000000 2.486878 1.105279 2.170698 2.125511 2.919270 3.223372 4.875475 3.489643 4.226693 4.445153 4.085611 4.618350 6.364967 5.489845 5.895102 6.260524 0.000000 3.224133 1.105343 2.169939 2.187656 3.463610 2.646776 4.892151 2.840332 4.626944 4.057829 2.852674 4.191908 6.386913 4.192441 5.195605 5.197685 1.786247 0.000000 2.852729 2.760447 2.178918 2.826556 1.096579 3.429077 3.455340 3.811183 2.174438 3.909854 4.510267 4.608396 4.730766 5.717565 5.794576 6.272687 2.909596 3.821096 0.000000 5.116708 2.774119 2.178744 4.022113 3.432275 1.097927 3.452334 4.356008 3.907536 2.175515 3.748540 5.767039 4.734896 4.826726 6.518530 6.125754 3.437762 2.394042 4.341854 0.000000 5.307029 4.731782 3.446919 5.079534 2.170416 3.907013 2.178942 5.708544 1.097354 3.426276 5.977621 6.509714 2.758511 6.963826 7.425462 7.631621 5.000356 5.591794 2.494337 5.004867 0.000000 6.797586 4.740781 3.448173 5.831011 3.910090 2.174828 2.176127 6.087911 3.427025 1.096839 5.429464 7.377284 2.767023 6.257236 8.005711 7.514799 5.324968 4.734676 5.006647 2.494490 4.338126 0.000000 4.060594 2.677196 2.866885 2.803797 3.917757 2.915481 4.810612 2.187409 4.758170 3.981955 1.094094 3.447603 6.143598 2.168918 3.923509 3.435667 3.755365 2.284430 4.416934 2.711260 5.693470 4.504966 0.000000 2.458012 4.201331 4.999803 2.669451 5.101123 6.109833 7.191941 2.164529 6.255241 7.105994 3.432567 1.095141 8.515558 3.920224 2.188818 3.448539 4.682629 4.650632 4.565797 6.412117 6.633432 8.017971 4.339122 0.000000 8.034731 6.414275 4.907651 7.285134 4.646988 4.079368 2.181021 7.569661 3.475822 2.667903 7.090933 8.674202 1.103715 7.816219 9.276520 8.888488 6.905368 6.713330 5.611040 4.756468 3.829321 2.412365 6.368859 9.200092 0.000000 7.699469 6.398620 4.899638 7.206298 4.218544 4.506352 2.180189 7.752941 2.886578 3.288155 7.597395 8.779623 1.106424 8.492306 9.564288 9.435956 6.673060 6.945429 4.974294 5.402641 2.828701 3.527534 6.985697 9.104304 1.784703 0.000000 7.536982 6.410255 4.902032 6.947436 4.212891 4.515647 2.180554 7.166117 2.875512 3.300855 6.886694 8.058517 1.106247 7.549821 8.632569 8.401214 6.938026 6.929568 4.965980 5.419145 2.807116 3.549189 6.406096 8.485359 1.785047 1.779015 0.000000 5.836778 5.085902 5.221747 4.738473 6.016538 5.122372 6.569008 3.448116 6.629550 5.838164 2.175626 3.920833 7.634575 1.095451 3.443433 2.179048 6.153598 4.679108 6.435163 4.872279 7.424640 6.124875 2.494201 5.015644 7.737223 8.628331 7.626647 0.000000 4.883967 6.053477 6.658056 4.683065 6.865981 7.440352 8.485449 3.450047 7.791124 8.307000 3.925090 2.174222 9.660164 3.443276 1.095502 2.181312 6.786380 6.212878 6.558523 7.602956 8.183170 9.044085 5.018994 2.527961 10.208339 10.433430 9.450916 4.348415 0.000000 6.151303 6.377340 6.736200 5.436140 7.222272 7.049899 8.222970 3.934618 7.939652 7.789913 3.441263 3.438848 9.278956 2.179893 2.182695 1.095920 7.343916 6.215834 7.297021 6.999282 8.512657 8.262651 4.338242 4.358005 9.575822 10.223562 9.073061 2.509578 2.513399 0.000000 C15H14O 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 0 0 196.15989999999994 AuxInfo=1/0/N:13,16,14,15,11,12,9,10,5,6,2,7,3,8,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;;s4;s5s7;s6s7;s8;s8;s7;s11;s12;s14s15;s2;s2;s5;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9466401 0.2890354 0.2574258 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= 39718 LenC2= 7055 LenP2D= 23517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.55D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.073678028790 -654.165226801935 -0.091548773145 -654.229909039955 -0.064682238020 -653.746731136430 0.483177903524 -654.302433269186 -0.555702132756 -654.343050704821 -0.040617435635 -654.343334012766 -0.000283307944 -654.343426393308 -0.000092380543 -654.343442006197 -0.000015612889 -654.343471601031 -0.000029594835 -654.343470672580 0.000000928452 -654.343472095442 -0.000001422862 -654.343472071337 0.000000024104 -654.343472144346 -0.000000073009 -654.343472145533 -0.000000001186 -654.343472145591 -0.000000000058 -654.343472145612 -0.000000000021 -654.343472145628 -0.000000000016 -654.343472146 18 6.508982376977e+02 -3.458550109768e+03 1.184559988511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 3.74D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 1.06D+02 1.38D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 4.45D-01 6.27D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.13D-04 8.56D-04. 63 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 1.76D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 1.97D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 8.98D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.332 4.907 157.254 -6.758 -15.281 127.583 303.646 17.212 343.405 -22.518 -62.469 260.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.600S 2018-01-17T08:46:09.000+01:00 -18.75359 -9.99006 -9.92351 -9.92153 -9.92055 -9.91948 -9.91814 -9.91674 -9.91585 -9.91416 -9.90937 -9.90665 -9.90451 -9.90274 -9.90220 -9.89306 -0.94831 -0.78799 -0.78126 -0.72428 -0.69694 -0.68578 -0.67371 -0.66295 -0.60703 -0.57263 -0.55376 -0.54969 -0.52126 -0.50055 -0.46359 -0.44500 -0.42853 -0.41799 -0.40789 -0.40383 -0.39169 -0.38388 -0.37706 -0.37320 -0.37079 -0.36547 -0.35058 -0.34348 -0.33360 -0.32224 -0.31728 -0.30874 -0.30396 -0.29956 -0.29426 -0.23935 -0.23582 -0.22576 -0.21575 -0.19850 -0.09778 -0.04798 -0.03899 -0.03419 -0.00925 0.07733 0.08849 0.09055 0.09992 0.10392 0.11241 0.12264 0.12647 0.13210 0.13916 0.14657 0.15248 0.15545 0.15691 0.16345 0.17164 0.18057 0.18672 0.19110 0.19421 0.20232 0.21691 0.22531 0.24083 0.24760 0.25299 0.25472 0.26625 0.26845 0.27865 0.28283 0.29994 0.30966 0.31611 0.32063 0.33752 0.33978 0.34253 0.35040 0.35281 0.35826 0.36541 0.37112 0.37304 0.38050 0.39127 0.39342 0.39494 0.39848 0.40483 0.41546 0.41756 0.42059 0.43208 0.43424 0.44354 0.44886 0.45869 0.48405 0.49071 0.50395 0.52245 0.53178 0.53589 0.54695 0.57118 0.58894 0.61178 0.62139 0.63141 0.63817 0.65274 0.66119 0.68146 0.70876 0.72818 0.73651 0.77007 0.78626 0.79601 0.80771 0.85735 0.89286 0.90130 0.90670 0.92190 0.94749 0.95559 0.97508 0.98378 0.99563 1.00793 1.03063 1.04745 1.06225 1.07583 1.09549 1.10625 1.13726 1.14564 1.18841 1.19873 1.22179 1.26058 1.28113 1.31660 1.37331 1.40066 1.47587 1.48735 1.70477 22.27929 22.36011 22.49875 22.53869 22.54595 22.57718 22.58771 22.61387 22.65301 22.66517 22.66631 22.68158 22.71216 22.76951 22.78670 41.55433 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 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.222628 -0.677438 0.505156 0.124959 -0.383302 -0.438138 0.433919 0.302333 -0.347965 -0.419195 -0.345641 -0.353941 -0.807059 -0.244724 -0.230624 -0.224806 0.258472 0.223001 0.254684 0.228167 0.229101 0.229407 0.247054 0.277788 0.222947 0.231490 0.230991 0.230240 0.232920 0.232830 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 O C C C C C C C C C C C C C C C -0.222628 -0.195965 0.505156 0.124959 -0.128618 -0.209971 0.433919 0.302333 -0.118864 -0.189787 -0.098587 -0.076153 -0.121631 -0.014484 0.002296 0.008024 0.00000 -2.12193085e-01 -1.31704926e+00 3.12639731e-01 1.92332457e+02 4.90724826e+00 1.57253973e+02 -6.75797907e+00 -1.52808859e+01 1.27582992e+02 -35.8206 -11.7903 -3.8779 -0.0006 -0.0005 0.0005 1.6579 21.9729 30.3618 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 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|A|A|A|A|A|A -35.5045 21.3480 30.1042 46.8174 84.6289 126.9788 151.1674 204.1822 264.1613 298.6079 358.2126 376.2837 399.3058 406.7784 414.7358 452.8724 473.1081 508.7574 574.4416 613.2735 638.6105 666.0178 694.9302 708.7248 740.1079 748.5503 795.0446 813.7963 847.4642 853.5879 857.8380 929.2502 945.9360 953.8924 978.2689 987.6325 988.9880 991.4977 1010.5730 1012.8355 1017.1309 1042.3814 1048.0097 1085.2491 1119.6267 1155.2117 1173.7516 1188.1960 1194.4548 1202.6405 1222.6444 1270.1777 1283.2355 1316.2824 1318.6219 1373.7394 1387.4610 1398.4758 1408.4034 1434.9508 1458.3783 1470.1931 1475.5353 1479.6362 1506.9669 1563.0515 1584.2073 1596.5450 1610.2571 1624.8472 2976.2876 3003.2643 3054.4268 3063.4244 3083.1020 3105.7242 3115.4722 3128.1526 3133.2868 3139.9616 3141.8630 3152.3546 3162.4806 3171.5544 1.0320 4.9127 3.8959 3.8612 5.7502 4.7083 4.7149 4.3104 3.3774 4.3431 3.3965 2.8298 2.8757 2.8990 4.0091 4.1354 3.7048 2.8837 4.2984 6.4299 6.6709 5.0398 1.8040 3.2836 3.5692 2.3583 2.2800 2.1112 2.4116 1.3100 1.2647 2.0225 1.4918 1.4275 1.3772 1.5647 1.9106 2.3702 1.3672 2.9477 3.0286 2.1117 1.5586 1.5803 1.3637 1.2707 1.0610 1.1188 1.1623 2.9284 2.7562 2.0403 1.8605 1.3000 1.3504 5.0407 9.2289 1.2564 2.7674 2.2469 1.1357 1.0459 1.1019 2.1158 2.6007 7.7397 5.9949 6.7044 6.2290 6.4084 1.0372 1.0587 1.0976 1.1025 1.0987 1.0877 1.0877 1.0852 1.0956 1.0886 1.0969 1.0928 1.0958 1.0998 0.0008 0.0013 0.0021 0.0050 0.0243 0.0447 0.0635 0.1059 0.1389 0.2282 0.2568 0.2361 0.2702 0.2826 0.4063 0.4997 0.4886 0.4398 0.8357 1.4248 1.6029 1.3172 0.5133 0.9718 1.1519 0.7786 0.8491 0.8238 1.0205 0.5624 0.5484 1.0290 0.7865 0.7653 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