Gaussian 09 GINC-KIMIK2025 CBGUSER 000274986 EM64L-G09RevD.01 9-Mar-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 151.1161032 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18422.inp" -scrdir="/scratch/" chk=000274986.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 000274986 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 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 3 4 5 6 4 7 13 14 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 25 1.3571 1.5431 1.5318 1.509 1.5104 1.5184 1.4899 1.0878 1.0869 1.0977 1.0975 1.0974 1.0973 1.098 1.0972 1.4019 1.4027 1.3977 1.0892 1.3974 1.0893 1.3986 1.0886 1.3988 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 6 6 2 4 7 7 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 119.4039 117.968 118.7404 118.1278 113.2936 116.6464 115.8013 109.2317 124.1378 123.61 119.6365 119.7 120.0584 119.4886 109.8368 111.0773 112.8459 111.0211 107.0175 107.7282 106.8856 110.8733 112.5214 111.2564 107.2251 107.6616 107.0577 120.2871 119.6931 120.0115 119.8596 119.9597 120.1793 119.8611 119.8653 120.2733 120.1429 119.8625 119.9942 120.1322 119.8804 119.9871 119.9908 120.0066 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 7 7 1 1 2 2 4 4 3 3 9 9 3 3 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 7 1 7 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 13 14 13 14 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -2.0134 139.75 -146.4218 -4.6583 -1.0466 -141.7581 142.5212 1.8096 -78.1134 42.0669 162.038 -146.9099 -26.7296 93.2415 67.8551 -171.9646 -51.9935 -148.6458 -28.5656 91.5691 -80.6039 39.4763 159.611 64.8603 -175.0595 -54.9247 2.0893 143.1384 -137.4303 3.6188 -99.5108 79.445 116.3537 -64.6904 42.245 -138.7992 179.4456 -0.1312 0.4931 -179.0836 -179.3945 0.4021 -0.4357 179.3608 -0.2073 -179.9701 179.3685 -0.3943 0.0923 179.9226 -179.7035 0.1268 -0.1359 -179.9322 179.6265 -0.1697 0.1936 179.9898 -179.6365 0.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4639 LenP2D= 16338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.43D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00146 0.00557 0.01606 0.01822 0.02020 0.02086 0.02093 0.02101 0.02107 0.02109 0.02113 0.02115 0.02124 0.02739 0.03078 0.03435 0.04150 0.05614 0.05671 0.05788 0.05815 0.09057 0.09941 0.12265 0.15915 0.15924 0.15981 0.15994 0.16000 0.16001 0.16003 0.16009 0.16016 0.16096 0.16245 0.17194 0.18389 0.20070 0.21993 0.22010 0.23183 0.23548 0.24633 0.25537 0.29279 0.31320 0.31672 0.33263 0.33921 0.33946 0.33972 0.34000 0.34017 0.34277 0.34900 0.34917 0.34977 0.34988 0.35021 0.35142 0.35659 0.39688 0.41654 0.41715 0.45414 0.45812 0.45864 0.48850 RFO step: Lambda=-2.34725736D-08. 1 2 0.00141802 0.00000088 0.00000062 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.76704 2.91233 2.93941 2.88609 2.88592 2.87128 2.82955 2.06827 2.06914 2.09086 2.08310 2.09063 2.09070 2.08656 2.09084 2.67549 2.68294 2.67107 2.07117 2.66551 2.07088 2.67094 2.07066 2.67549 2.07063 2.07081 2.06739 2.06292 2.05603 2.05682 2.00035 1.98881 1.98525 1.92229 2.17722 2.18891 2.04280 2.06896 2.03214 2.07891 2.00389 1.93250 1.95072 1.92173 1.87971 1.88307 1.89413 1.92044 1.95585 1.93655 1.88647 1.88322 1.87892 2.12346 2.08095 2.07852 2.10337 2.08552 2.09425 2.10294 2.08242 2.09776 2.09586 2.09285 2.09446 2.09608 2.09312 2.09399 2.08954 2.09696 2.09668 -0.03513 2.40919 -2.58143 -0.13711 0.02814 -2.49376 2.54486 0.02296 -1.58778 0.50789 2.61447 -2.76771 -0.67204 1.43453 0.97910 3.07477 -1.10184 -2.66169 -0.56227 1.53864 -1.48302 0.61639 2.71730 1.05307 -3.13070 -1.02980 0.03799 2.55858 -2.41853 0.10206 -2.02062 1.09706 1.79618 -1.36933 0.45620 -2.70930 3.12832 -0.00324 0.01061 -3.12095 -3.12182 0.00738 -0.00351 3.12569 -0.00877 3.14084 3.12274 -0.01084 -0.00542 3.13802 -3.13451 0.00893 -0.00027 -3.13821 3.13330 -0.00463 0.00732 -3.13792 -3.13613 0.00181 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 -0.00004 -0.00012 -0.00007 0.00007 -0.00004 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00018 -0.00021 0.00032 -0.00029 0.00000 -0.00021 -0.00027 -0.00006 0.00035 0.00021 0.00028 0.00003 0.00001 0.00013 -0.00028 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00017 0.00012 0.00005 -0.00001 -0.00005 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00055 -0.00046 -0.00049 -0.00040 0.00018 0.00023 0.00023 0.00027 0.00022 0.00025 0.00020 0.00002 0.00005 0.00000 0.00009 0.00012 0.00007 0.00069 0.00068 0.00066 0.00052 0.00051 0.00050 0.00068 0.00067 0.00065 0.00048 0.00015 0.00071 0.00038 0.00190 0.00170 0.00187 0.00167 0.00160 0.00140 -0.00024 -0.00033 -0.00004 -0.00013 0.00024 0.00031 0.00003 0.00010 0.00002 -0.00002 0.00010 0.00006 0.00000 0.00002 -0.00008 -0.00005 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00001 -0.00004 -0.00004 0.00005 0.00006 0.00003 -0.00004 0.00010 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00010 -0.00013 -0.00002 0.00002 -0.00008 0.00013 -0.00003 -0.00010 -0.00005 -0.00005 0.00000 -0.00010 0.00012 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00007 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00004 0.00007 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00024 -0.00001 -0.00029 -0.00006 -0.00006 -0.00014 -0.00014 -0.00021 0.00082 0.00081 0.00083 0.00077 0.00076 0.00078 0.00089 0.00088 0.00090 0.00037 0.00038 0.00043 0.00035 0.00036 0.00041 0.00032 0.00033 0.00038 -0.00011 -0.00003 -0.00007 0.00000 0.00052 0.00054 0.00033 0.00035 0.00042 0.00044 -0.00012 0.00002 -0.00014 0.00000 0.00005 0.00007 0.00006 0.00009 0.00010 0.00013 -0.00005 -0.00001 0.00006 -0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 -0.00006 -0.00010 -0.00005 -0.00001 0.00004 0.00015 0.00001 -0.00010 -0.00010 0.00016 0.00001 -0.00006 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00018 -0.00017 0.00042 -0.00043 -0.00001 -0.00019 -0.00034 0.00007 0.00032 0.00011 0.00024 -0.00002 0.00001 0.00004 -0.00016 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00021 0.00018 0.00002 0.00001 -0.00008 0.00007 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00078 -0.00047 -0.00077 -0.00046 0.00012 0.00009 0.00009 0.00006 0.00104 0.00106 0.00103 0.00079 0.00082 0.00079 0.00098 0.00100 0.00097 0.00106 0.00106 0.00109 0.00087 0.00087 0.00090 0.00100 0.00100 0.00103 0.00037 0.00011 0.00063 0.00038 0.00242 0.00223 0.00220 0.00202 0.00202 0.00184 -0.00036 -0.00031 -0.00018 -0.00012 0.00028 0.00038 0.00010 0.00019 0.00011 0.00011 0.00006 0.00005 0.00005 -0.00001 -0.00005 -0.00011 0.00004 -0.00002 0.00004 -0.00001 -0.00012 -0.00006 -0.00006 0.00000 2.76719 2.91234 2.93932 2.88599 2.88608 2.87130 2.82949 2.06829 2.06917 2.09086 2.08310 2.09063 2.09072 2.08655 2.09085 2.67552 2.68293 2.67106 2.07118 2.66553 2.07089 2.67096 2.07067 2.67550 2.07063 2.07082 2.06756 2.06276 2.05645 2.05639 2.00034 1.98863 1.98491 1.92236 2.17754 2.18901 2.04303 2.06893 2.03215 2.07894 2.00373 1.93249 1.95071 1.92172 1.87975 1.88308 1.89411 1.92041 1.95586 1.93656 1.88648 1.88321 1.87894 2.12326 2.08113 2.07855 2.10338 2.08544 2.09432 2.10292 2.08242 2.09778 2.09583 2.09288 2.09445 2.09607 2.09313 2.09398 2.08957 2.09695 2.09666 -0.03591 2.40872 -2.58220 -0.13757 0.02826 -2.49366 2.54494 0.02302 -1.58674 0.50895 2.61550 -2.76692 -0.67123 1.43532 0.98007 3.07577 -1.10087 -2.66063 -0.56122 1.53973 -1.48215 0.61726 2.71820 1.05407 -3.12971 -1.02877 0.03836 2.55869 -2.41789 0.10244 -2.01821 1.09929 1.79838 -1.36731 0.45823 -2.70746 3.12796 -0.00355 0.01043 -3.12108 -3.12154 0.00776 -0.00342 3.12588 -0.00866 3.14094 3.12280 -0.01079 -0.00537 3.13801 -3.13456 0.00882 -0.00023 -3.13822 3.13335 -0.00465 0.00720 -3.13799 -3.13618 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005399 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.663617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 3 4 5 6 4 7 13 14 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 25 1.4643 1.5411 1.5555 1.5273 1.5272 1.5194 1.4973 1.0945 1.0949 1.1064 1.1023 1.1063 1.1064 1.1042 1.1064 1.4158 1.4198 1.4135 1.096 1.4105 1.0959 1.4134 1.0957 1.4158 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 6 6 2 4 7 7 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 118.4525 118.1968 117.8019 117.8469 114.6119 113.9506 113.7466 110.1394 124.7454 125.4152 117.0436 118.5425 116.4332 119.1127 114.8144 110.7242 111.7679 110.1069 107.6997 107.8917 108.5255 110.0334 112.0621 110.956 108.0868 107.9004 107.6543 121.6656 119.2298 119.0907 120.5142 119.4917 119.9916 120.4897 119.3138 120.1926 120.0837 119.9112 120.0035 120.0963 119.9268 119.9768 119.7219 120.147 120.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 7 7 1 1 2 2 4 4 3 3 9 9 3 3 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 7 1 7 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 13 14 13 14 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -2.0128 138.0362 -147.9048 -7.8557 1.6124 -142.8817 145.8097 1.3156 -90.9731 29.0999 149.7979 -158.5783 -38.5053 82.1928 56.0981 176.1712 -63.1308 -152.5034 -32.2158 88.1574 -84.9709 35.3167 155.6899 60.3363 -179.3761 -59.0029 2.1768 146.5959 -138.5715 5.8476 -115.7731 62.8568 102.9134 -78.4566 26.1385 -155.2315 179.2394 -0.1857 0.6076 -178.8175 -178.8669 0.423 -0.2013 179.0886 -0.5024 179.9567 178.9198 -0.6211 -0.3108 179.7955 -179.5944 0.5119 -0.0155 -179.806 179.525 -0.2655 0.4196 -179.7898 -179.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.1161032 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470049 0.000000 1.357102 1.543072 0.000000 2.437403 1.531818 1.518373 0.000000 2.894677 1.508963 2.635221 2.616547 0.000000 3.758599 1.510420 2.616969 2.609475 2.522081 0.000000 2.322377 2.679757 1.489872 2.651335 3.931637 3.090927 0.000000 3.257337 3.721607 2.508348 3.166027 5.077974 4.052907 1.401903 0.000000 3.079061 3.330441 2.501542 3.815003 4.379132 3.367212 1.402701 2.428999 0.000000 4.460414 4.935136 3.789638 4.525715 6.304796 4.998504 2.422852 1.397747 2.799424 0.000000 4.331778 4.648183 3.785012 5.000097 5.758361 4.462663 2.423294 2.799696 1.397438 2.422508 0.000000 4.897385 5.314135 4.287859 5.288958 6.591583 5.170479 2.798048 2.423444 2.423232 1.398593 1.398808 0.000000 2.668968 2.275476 2.267910 1.087814 2.820766 3.522173 3.533689 3.944874 4.731170 5.336452 5.939721 6.191913 0.000000 3.350959 2.275456 2.260889 1.086920 3.524374 2.809545 2.893965 3.006294 4.110723 4.261015 5.098816 5.160784 1.779659 0.000000 3.133540 2.161767 3.061304 3.482706 1.097689 2.856130 4.140876 5.441050 4.244027 6.545895 5.593347 6.610995 3.794518 4.390208 0.000000 2.665249 2.183463 2.839343 2.745544 1.097520 3.484138 4.278296 5.326046 4.887239 6.628963 6.282573 7.036240 2.550446 3.769681 1.764833 0.000000 3.944374 2.160866 3.543043 3.158195 1.097423 2.733749 4.801842 5.872310 5.252574 7.094761 6.592485 7.405040 3.272249 3.883665 1.772817 1.763117 0.000000 4.605779 2.160239 3.490886 3.050748 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2.755067 2.796507 1.102328 3.525284 4.172315 5.294021 4.723280 6.586174 6.133752 6.944376 2.580538 3.845826 1.783520 0.000000 3.864177 2.172125 3.511079 3.084988 1.106312 2.858854 4.821246 5.819918 5.413815 7.094256 6.764436 7.504806 3.108717 3.826021 1.788920 1.792764 0.000000 4.678271 2.171135 3.517050 3.106869 2.835958 1.106351 4.158648 4.810250 4.747588 5.833984 5.785429 6.263963 3.854465 3.155538 3.165729 3.856756 2.678396 0.000000 4.172897 2.195026 2.769391 2.786163 3.530231 1.104162 2.796440 3.230203 3.419912 4.101483 4.256457 4.548404 3.837026 2.596067 3.831342 4.368374 3.864437 1.789327 0.000000 4.157076 2.182899 3.138526 3.545264 2.840067 1.106426 3.421528 4.385703 3.492730 5.209635 4.486614 5.255199 4.419955 3.847232 2.634195 3.833008 3.237992 1.789043 1.784476 0.000000 3.752878 3.770694 2.760078 2.850305 5.180794 4.117752 2.175684 1.096016 3.437360 2.178975 3.919781 3.441844 3.563438 2.386400 5.799321 5.347014 5.797309 4.851888 3.441145 4.824775 0.000000 2.900446 3.383092 2.710302 4.169647 4.021418 3.657000 2.177171 3.435390 1.095861 3.919715 2.178354 3.443191 4.898308 4.732708 3.716274 4.288480 5.043917 4.734128 3.746521 3.276794 4.339661 0.000000 5.582491 5.770341 4.719657 5.227548 7.212390 5.713224 3.447099 2.177889 3.919634 1.095748 3.440731 2.178820 6.026925 4.760249 7.580682 7.471679 7.922782 6.542422 4.808180 6.103133 2.507761 5.015438 0.000000 5.044270 5.528648 4.691045 6.052035 6.432234 5.398657 3.448386 3.919591 2.175394 3.440157 1.095729 2.180683 6.902237 6.279459 6.136797 6.753998 7.392983 6.464786 5.041013 4.978493 5.015472 2.508311 4.347042 0.000000 6.074602 6.445286 5.433653 6.453655 7.705182 6.229182 3.936682 3.442791 3.441910 2.180426 2.182418 1.095826 7.340015 6.292590 7.717585 8.026544 8.566931 7.211741 5.473630 6.169549 4.347825 4.349084 2.511682 2.513365 0.000000 1.8129873 0.5851521 0.5815026 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4634 LenP2D= 16280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -525.858402408393 -525.940406662921 -0.082004254528 -526.085185027519 -0.144778364598 -526.086431537292 -0.001246509773 -526.091577326823 -0.005145789531 -526.091998544586 -0.000421217763 -526.092005133567 -0.000006588981 -526.092006541642 -0.000001408075 -526.092006381065 0.000000160577 -526.092006521415 -0.000000140351 -526.092006502857 0.000000018558 -526.092006563762 -0.000000060905 -526.092006566241 -0.000000002478 -526.092006566291 -0.000000000050 -526.092006566290 0.000000000001 -526.092006566 15 5.240223475511e+02 -2.612445402399e+03 8.697253524013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20865348e-01 2.45650073e-01 -6.87565383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018293148 -0.012577292 0.066633906 -0.003883839 0.002515475 -0.000418950 -0.004263113 0.007894701 -0.051894987 -0.001427488 -0.010552932 -0.007790719 0.004802314 -0.001987208 0.007765392 -0.004334691 0.001563033 -0.005885584 0.008530053 -0.000875984 -0.007943831 0.001217589 -0.004382868 -0.001136310 0.001975102 0.004394156 0.002889972 -0.006093685 -0.008335454 -0.003119721 -0.002618859 0.009651316 0.003897435 -0.010242310 0.001347077 -0.001343252 0.004488011 0.000066556 0.008386549 -0.005455208 0.002399396 -0.006262754 -0.000668660 0.005348310 0.002501850 -0.000169922 -0.003388450 0.003194908 0.002975734 0.001105589 -0.005056507 0.005110608 -0.000012982 -0.003716430 -0.003503778 -0.001482390 -0.001402999 -0.000221378 0.005806711 0.002412685 0.002698946 -0.003468922 -0.001369658 0.003115361 0.003044417 0.001096353 -0.003277082 -0.003409565 -0.001675868 -0.002076241 0.004402213 0.001012603 -0.004970612 0.000935098 -0.000774085 0.066633906 0.010982958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.102523862414 -526.102571449890 -0.000047587476 -526.102571258927 0.000000190963 -526.102571707284 -0.000000448357 -526.102571727261 -0.000000019976 -526.102571732754 -0.000000005493 -526.102571732906 -0.000000000152 -526.102571732914 -0.000000000009 -526.102571732910 0.000000000004 -526.102571733 9 5.233731150837e+02 -2.593737097690e+03 8.608198836436e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -24.238909 -9.979575 -9.923858 -9.920172 -9.911768 -9.911171 -9.910768 -9.910630 -9.909271 -9.901088 -9.888758 -9.885215 -1.058285 -0.802860 -0.775768 -0.690465 -0.679037 -0.655670 -0.621638 -0.572716 -0.550037 -0.519742 -0.493100 -0.463606 -0.434681 -0.425923 -0.407807 -0.400911 -0.385330 -0.377527 -0.370012 -0.364525 -0.344675 -0.333804 -0.331057 -0.324189 -0.318151 -0.308522 -0.305439 -0.297518 -0.245061 -0.240070 -0.230589 -0.218034 -0.051661 -0.041854 0.045147 0.075542 0.089847 0.098703 0.101732 0.104407 0.125728 0.127148 0.129472 0.136386 0.139725 0.146005 0.163215 0.169974 0.179355 0.183364 0.188579 0.197687 0.205212 0.219281 0.220963 0.226447 0.240358 0.247534 0.264875 0.272475 0.287524 0.298106 0.299831 0.317013 0.333486 0.338327 0.346665 0.356333 0.370679 0.378751 0.382771 0.386918 0.393946 0.402051 0.410165 0.413338 0.427260 0.435584 0.451901 0.462047 0.472425 0.492710 0.508053 0.516524 0.542312 0.556321 0.564443 0.598927 0.612586 0.618417 0.628081 0.658932 0.710699 0.740707 0.797591 0.862630 0.898721 0.909135 0.918761 0.947315 0.960245 0.976231 1.006598 1.022725 1.027600 1.047437 1.075594 1.084744 1.097781 1.112319 1.136967 1.159191 1.177293 1.183525 1.216775 1.233952 1.251008 1.276130 1.302932 1.351226 1.495179 1.947841 22.306241 22.469139 22.544727 22.552113 22.601927 22.618355 22.646550 22.664201 22.672651 22.683664 22.775280 53.018406 37.168270 15.958694 15.958684 15.954147 15.956053 15.955356 15.955022 15.955849 15.954540 15.955568 15.956485 15.956697 3.648021 1.582869 1.495614 1.603243 1.604843 1.448245 1.357651 1.599545 1.448274 1.460804 1.375556 1.655833 1.388126 1.345665 1.352227 1.270373 1.038711 1.193025 1.611278 1.328114 1.196953 1.293723 1.233410 1.787363 1.605985 1.728926 1.462775 1.756320 1.789584 1.648504 1.147453 1.542181 1.566105 1.379402 2.186849 1.374255 1.134147 1.467759 1.285291 1.263688 1.160756 1.122638 1.357415 1.166225 1.134475 1.327548 1.274209 1.162192 1.249432 0.921319 1.060838 1.194749 1.239367 1.081290 1.312391 1.136244 1.396895 1.434479 1.158498 1.408320 1.310393 1.505332 1.574690 1.655877 1.312892 1.515040 1.601464 1.803046 2.027824 1.628051 2.194049 2.233199 1.728821 1.940738 2.109502 2.009856 2.175823 2.134970 2.074403 2.047608 2.199395 2.022069 2.013079 1.823144 1.967992 1.810464 1.640921 2.065827 2.203385 2.019918 3.096049 2.096520 2.684411 2.375347 2.174917 2.856062 2.996630 2.996732 2.977231 3.065185 3.113922 2.995645 2.894324 3.109997 3.110786 3.033550 2.743207 2.816428 2.733668 2.654772 2.695134 2.642021 2.792345 2.816403 2.793475 2.874379 2.906052 2.653781 2.751067 2.761718 2.931335 6.437474 57.413618 57.422604 57.406855 57.405836 57.405347 57.393110 57.397851 57.374961 57.382816 57.397301 57.381542 135.436031 5.233731150837D+02 PT1527.900S Fri Mar 9 14:55:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F C C C C C C C C C C C H H H H H H H H H H H H H -0.166733 0.289407 0.141580 -0.667493 -0.750346 -0.747202 0.402940 -0.421516 -0.382957 -0.233241 -0.243529 -0.240514 0.248657 0.240661 0.218178 0.236030 0.218359 0.221626 0.230079 0.212781 0.251194 0.245571 0.231026 0.231815 0.233626 0.00000 -9.91117 -9.91077 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0.77977 0.77302 0.43999 0.20974 0.09851 0.40075 -0.32194 -0.37656 0.49198 -0.45060 -0.25011 -0.25123 1.01081 1.63474 1.52085 1.48541 -0.03782 -0.07192 -0.04118 -0.08309 -0.63687 -0.05958 -0.25811 0.37242 -0.21437 -0.25806 0.05254 0.30176 0.11462 -0.17240 0.64755 0.76131 0.52267 -1.26913 2.62182 2.50614 -0.34134 -0.16255 -0.15387 0.56538 -0.38014 0.39122 -0.27343 0.27236 -0.90254 -0.11423 0.13699 -0.61811 0.23062 -0.32322 -0.26619 0.44894 -0.86696 -0.23845 0.66882 -1.25982 -0.85452 0.72320 -2.34205 -0.96291 -0.90866 1.14954 0.94838 -2.22322 0.81091 -0.03969 -2.19360 -0.03183 -0.08961 0.07360 -0.09301 -0.00238 -0.04479 0.03435 0.01032 -0.00255 0.07672 0.01565 -0.03341 -0.00119 1 F 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 F 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13099 0.86134 1.02227 0.92903 1.39985 1.40923 1.10071 0.48673 0.50940 0.36733 1.17431 0.81414 0.73529 0.44175 0.86800 0.83771 0.88320 0.00632 -0.02713 -0.00646 1.17442 0.81392 0.75020 0.49362 0.89819 0.96925 0.64222 0.01319 0.11575 -0.00220 1.17421 0.81431 0.72934 0.63623 0.91296 0.85826 0.92203 0.22580 0.11671 0.25296 1.17423 0.81432 0.72561 0.70403 0.87421 0.92165 0.91899 0.16643 0.22504 0.20288 1.17424 0.81428 0.72524 0.71291 0.92473 0.90581 0.88283 0.21395 0.19650 0.17647 1.17435 0.81393 0.75394 0.43393 0.89016 0.88952 0.82332 -0.13994 -0.17103 0.11405 1.17440 0.81401 0.75207 0.56857 0.91654 0.89142 0.80185 0.06283 0.20436 0.22944 1.17439 0.81399 0.75351 0.55466 0.92477 0.88267 0.80123 0.09243 0.16351 0.22228 1.17441 0.81414 0.75489 0.52317 0.91665 0.88740 0.80088 0.04408 0.09884 0.21414 1.17442 0.81414 0.75500 0.52763 0.91326 0.89344 0.79798 0.00672 0.15051 0.19944 1.17443 0.81416 0.75629 0.53480 0.93345 0.87421 0.79141 0.14477 0.03734 0.17541 0.50858 0.23756 0.51188 0.25033 0.50975 0.27764 0.50914 0.24664 0.50900 0.27864 0.50925 0.27419 0.51046 0.26441 0.50944 0.27427 0.51567 0.24555 0.51491 0.23930 0.51598 0.25686 0.51595 0.25609 0.51575 0.25445 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 F C C C C C C C C C C C H H H H H H H H H H H H H -0.216889 0.272859 0.131445 -0.642812 -0.727385 -0.726971 0.417770 -0.415484 -0.383445 -0.228604 -0.232532 -0.236277 0.253859 0.237786 0.212609 0.244219 0.212367 0.216559 0.225135 0.216296 0.238787 0.245792 0.227155 0.227963 0.229798 0.00000 -1.59321391e-01 2.34585921e-01 -8.21187491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4050 0.5963 -2.0873 2.2082 -64.0667 -67.3412 -75.8507 -0.1814 -1.2042 5.0848 5.0195 1.7451 -6.7645 -0.1814 -1.2042 5.0848 -32.7366 -5.6280 8.2627 -6.9200 0.6813 -1.1165 -4.0298 -0.3128 5.2711 -7.3293 -1918.2790 -448.5740 -435.2594 -37.1364 41.6480 -24.7082 8.2860 12.6544 -4.8313 -401.2213 -426.4525 -142.9216 12.7757 7.8898 -0.2692 0 -526.1025717 5.323E-9 2.148E-5 3.7318494,1.2974025,-5.0292519,-0.1349003,-0.8953264,3.7804121 C01 [X(C11H13F1)] -0.1593214 0.2345859 -0.8211875 @ 0.000033303 -0.000008997 0.000007934 0.000096790 -0.000032214 0.000086137 -0.000081787 0.000009276 -0.000018305 -0.000005126 0.000027388 -0.000018469 -0.000019573 0.000025806 -0.000021384 -0.000041012 -0.000000355 -0.000044938 0.000023865 0.000014170 0.000013156 -0.000009388 -0.000006151 -0.000006620 -0.000001482 -0.000001641 -0.000001495 0.000002910 -0.000009745 0.000002929 -0.000000642 0.000004600 0.000002993 -0.000004021 -0.000001083 0.000008243 -0.000000421 -0.000009960 0.000000154 -0.000000833 -0.000005950 -0.000003131 -0.000002769 0.000004010 -0.000006750 0.000004560 -0.000001343 -0.000005356 0.000000658 0.000002739 -0.000010041 0.000002079 -0.000004131 -0.000006407 -0.000001565 -0.000001058 0.000002773 0.000000931 0.000000172 -0.000004388 0.000004445 -0.000002751 0.000005011 0.000004796 0.000004517 -0.000001496 -0.000002741 -0.000005191 0.000009049 -0.000000011 0.000000104 0.000003691 -0.000002967 -0.000002212 0.000006710 151.1161032 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000274986 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H13F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 151.1161032 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19106.inp" -scrdir="/scratch/" chk=000274986-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 000274986 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 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000354 0.000068 0.108556 0.034580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.4415217848 146 340 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 151.1161032 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520175 0.000000 1.464252 1.541139 0.000000 2.498897 1.555472 1.519417 0.000000 2.863570 1.527254 2.636355 2.639704 0.000000 3.849302 1.527163 2.632768 2.640251 2.570496 0.000000 2.428128 2.692113 1.497336 2.680941 3.939733 3.123226 0.000000 3.509428 3.669528 2.544070 3.169767 5.069533 3.905351 1.415808 0.000000 3.022020 3.453879 2.516718 3.909770 4.440914 3.641885 1.419751 2.444340 0.000000 4.682825 4.922754 3.838508 4.569286 6.316908 4.911500 2.456547 1.413467 2.823895 0.000000 4.324419 4.763843 3.818120 5.109636 5.822989 4.707268 2.457121 2.823873 1.410526 2.446725 0.000000 5.015510 5.374379 4.337858 5.379994 6.637185 5.254242 2.840856 2.449171 2.448864 1.413401 1.415806 0.000000 2.621505 2.272765 2.233175 1.094479 2.791084 3.550279 3.536213 4.006044 4.736456 5.418974 5.977244 6.264707 0.000000 3.439641 2.290405 2.264150 1.094941 3.551362 2.819015 2.933793 2.957052 4.263232 4.280223 5.268588 5.278143 1.844631 0.000000 3.268305 2.180058 3.161188 3.550673 1.106435 2.814753 4.221501 5.494619 4.365412 6.605939 5.699718 6.695562 3.826123 4.428875 0.000000 2.447167 2.190046 2.755066 2.796507 1.102329 3.525284 4.172314 5.294021 4.723280 6.586173 6.133752 6.944376 2.580539 3.845826 1.783519 0.000000 3.864177 2.172125 3.511079 3.084988 1.106312 2.858854 4.821247 5.819918 5.413816 7.094256 6.764437 7.504806 3.108718 3.826021 1.788919 1.792764 0.000000 4.678271 2.171135 3.517050 3.106870 2.835957 1.106351 4.158647 4.810250 4.747588 5.833983 5.785429 6.263963 3.854465 3.155538 3.165729 3.856756 2.678396 0.000000 4.172897 2.195026 2.769391 2.786164 3.530231 1.104162 2.796440 3.230203 3.419912 4.101482 4.256456 4.548403 3.837027 2.596067 3.831343 4.368375 3.864438 1.789327 0.000000 4.157076 2.182899 3.138526 3.545265 2.840067 1.106426 3.421527 4.385704 3.492730 5.209635 4.486614 5.255199 4.419955 3.847232 2.634195 3.833008 3.237993 1.789044 1.784477 0.000000 3.752878 3.770694 2.760078 2.850304 5.180794 4.117752 2.175685 1.096016 3.437361 2.178975 3.919782 3.441844 3.563438 2.386399 5.799321 5.347014 5.797309 4.851888 3.441145 4.824775 0.000000 2.900445 3.383092 2.710302 4.169646 4.021417 3.656999 2.177170 3.435390 1.095861 3.919715 2.178355 3.443192 4.898307 4.732707 3.716274 4.288479 5.043917 4.734128 3.746521 3.276794 4.339662 0.000000 5.582491 5.770341 4.719657 5.227548 7.212390 5.713223 3.447099 2.177888 3.919634 1.095747 3.440731 2.178820 6.026925 4.760249 7.580682 7.471678 7.922782 6.542421 4.808179 6.103133 2.507762 5.015438 0.000000 5.044271 5.528649 4.691045 6.052036 6.432234 5.398656 3.448386 3.919592 2.175394 3.440157 1.095729 2.180683 6.902237 6.279459 6.136797 6.753998 7.392984 6.464786 5.041012 4.978493 5.015472 2.508312 4.347042 0.000000 6.074602 6.445287 5.433653 6.453654 7.705181 6.229181 3.936682 3.442791 3.441909 2.180426 2.182418 1.095826 7.340015 6.292590 7.717585 8.026543 8.566931 7.211740 5.473630 6.169549 4.347825 4.349084 2.511682 2.513364 0.000000 C11H13F 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 0 151.1161032 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25FCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8129872 0.5851521 0.5815026 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= 4851 NPrTT= 24601 LenC2= 4634 LenP2D= 16280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -525.884725819382 -525.959612620110 -0.074886800728 -526.094306649165 -0.134694029055 -526.096548516672 -0.002241867507 -526.101920316612 -0.005371799940 -526.102410716439 -0.000490399827 -526.102419296345 -0.000008579906 -526.102420898566 -0.000001602221 -526.102551452913 -0.000130554347 -526.102551596203 -0.000000143290 -526.102551595255 0.000000000948 -526.102551681262 -0.000000086006 -526.102551683918 -0.000000002656 -526.102551684016 -0.000000000098 -526.102551684020 -0.000000000004 -526.102551684052 -0.000000000032 -526.102551684 16 5.233732256829e+02 -2.593737275910e+03 8.608199767581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.20D+02 8.34D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 4.56D+01 1.47D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.08D-01 6.51D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 3.29D-05 6.27D-04. 42 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 4.78D-09 8.04D-06. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 3.86D-13 7.11D-08. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 2.89D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.742 0.006 113.078 -5.562 -1.838 77.136 239.726 -0.967 225.999 -18.543 -0.903 124.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT979.400S Fri Mar 9 14:59:29 2018 -24.23892 -9.97957 -9.92385 -9.92016 -9.91177 -9.91117 -9.91077 -9.91062 -9.90926 -9.90109 -9.88877 -9.88521 -1.05829 -0.80286 -0.77577 -0.69046 -0.67903 -0.65567 -0.62164 -0.57271 -0.55003 -0.51974 -0.49310 -0.46361 -0.43468 -0.42592 -0.40780 -0.40091 -0.38533 -0.37753 -0.37001 -0.36452 -0.34467 -0.33380 -0.33106 -0.32419 -0.31815 -0.30853 -0.30544 -0.29752 -0.24506 -0.24007 -0.23058 -0.21803 -0.05166 -0.04184 0.04514 0.07555 0.08985 0.09870 0.10173 0.10441 0.12573 0.12715 0.12948 0.13640 0.13973 0.14601 0.16322 0.16999 0.17937 0.18338 0.18859 0.19771 0.20523 0.21929 0.22097 0.22647 0.24037 0.24755 0.26489 0.27249 0.28751 0.29813 0.29984 0.31701 0.33348 0.33836 0.34666 0.35634 0.37068 0.37875 0.38277 0.38692 0.39393 0.40205 0.41015 0.41334 0.42729 0.43561 0.45190 0.46206 0.47243 0.49270 0.50806 0.51652 0.54230 0.55627 0.56443 0.59896 0.61261 0.61841 0.62809 0.65889 0.71070 0.74070 0.79759 0.86267 0.89873 0.90913 0.91876 0.94733 0.96024 0.97622 1.00659 1.02273 1.02757 1.04745 1.07560 1.08478 1.09779 1.11232 1.13697 1.15920 1.17733 1.18355 1.21678 1.23399 1.25101 1.27614 1.30294 1.35124 1.49516 1.94782 22.30625 22.46914 22.54473 22.55212 22.60193 22.61836 22.64655 22.66421 22.67266 22.68367 22.77529 53.01839 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 F C C C C C C C C C C C H H H H H H H H H H H H H -0.216895 0.272699 0.131648 -0.642927 -0.727257 -0.726830 0.417930 -0.415566 -0.383442 -0.228597 -0.232612 -0.236283 0.253862 0.237805 0.212563 0.244172 0.212317 0.216557 0.225110 0.216285 0.238792 0.245753 0.227134 0.227983 0.229800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F C C C C C C C C C C C -0.216895 0.272699 0.131648 -0.151260 -0.058205 -0.068878 0.417930 -0.176774 -0.137689 -0.001463 -0.004629 -0.006483 0.00000 -1.49364771e-01 2.01321844e-01 8.31763190e-01 1.45741605e+02 6.34643091e-03 1.13077967e+02 -5.56204385e+00 -1.83795334e+00 7.71355638e+01 -7.8007 -0.0002 0.0009 0.0011 3.2838 10.3990 17.2921 83.9933 117.9877 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 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 12.2729 83.9770 117.9861 165.6229 186.7166 209.0876 226.2224 274.6829 304.2258 352.0200 372.5908 403.4445 423.1607 484.2734 520.4907 545.9284 615.1197 672.2348 702.7501 724.3476 772.3254 835.3988 854.1591 880.1422 903.0404 931.6888 958.9034 972.5594 978.5142 991.2650 997.7022 1009.6563 1022.9880 1042.4280 1064.1266 1084.1164 1119.1317 1134.0331 1173.4565 1186.7436 1253.4562 1286.1753 1315.5378 1378.7681 1379.0778 1387.2684 1399.9107 1434.8414 1448.3157 1461.2583 1467.6129 1477.8317 1484.9649 1496.8699 1590.3317 1615.9706 2972.8442 2978.2290 3059.3585 3062.8792 3080.9388 3093.3714 3099.3238 3123.8694 3130.1462 3141.3805 3150.8341 3165.3757 3196.7540 3.7684 3.8837 2.9588 1.0691 1.5899 2.2122 3.1313 3.1304 5.3880 2.5746 2.9093 2.8100 2.2541 4.1903 3.4326 3.0578 6.3964 5.7616 1.7267 3.7699 2.0254 1.9841 1.2612 3.5148 1.3513 1.5564 1.3102 2.1406 1.3997 5.5321 1.3448 1.5693 2.1163 1.3850 1.8686 1.6230 2.4552 1.9893 1.0530 1.1119 3.6769 3.3599 1.3506 2.2684 6.4074 1.3048 1.2191 2.1471 1.3237 1.0489 1.0498 1.1082 1.1792 2.1898 6.1323 6.1341 1.0361 1.0369 1.0994 1.0986 1.0989 1.0571 1.0977 1.0845 1.0876 1.0923 1.0968 1.1017 1.1150 0.0003 0.0161 0.0243 0.0173 0.0327 0.0570 0.0944 0.1392 0.2938 0.1880 0.2380 0.2695 0.2378 0.5790 0.5479 0.5369 1.4260 1.5340 0.5024 1.1654 0.7118 0.8158 0.5422 1.6042 0.6492 0.7960 0.7098 1.1929 0.7896 3.2027 0.7887 0.9426 1.3049 0.8867 1.2466 1.1239 1.8117 1.5073 0.8543 0.9226 3.4037 3.2748 1.3771 2.5407 7.1798 1.4795 1.4076 2.6044 1.6359 1.3196 1.3323 1.4259 1.5321 2.8908 9.1379 9.4378 5.3951 5.4187 6.0629 6.0724 6.1460 5.9597 6.2125 6.2357 6.2782 6.3510 6.4153 6.5036 6.7133 0.3447 0.7452 0.2615 0.0830 0.6856 0.7923 0.5751 3.3144 3.2321 0.6106 2.0835 0.2053 0.2976 12.6690 0.9272 6.0230 0.0054 6.0278 54.1189 8.9051 58.8717 21.0322 0.3883 10.1762 0.1833 1.2457 4.1447 20.6142 0.5143 0.1932 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