Gaussian 09 GINC-KIMIK2064 CBGUSER 000200414 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.09589999999992 0 1 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15148.inp" -scrdir="/scratch/" chk=000200414.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 12 21 13 14 5 9 10 6 17 11 10 14 13 14 20 12 15 16 11 13 18 19 1.421 0.9939 1.2056 1.203 1.4488 1.4843 1.4289 1.3505 1.0321 1.3313 1.3089 1.434 1.4249 1.4523 1.0333 1.5417 1.1268 1.1111 1.4931 1.4799 1.1095 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 9 4 4 6 5 10 13 13 14 4 4 4 12 12 15 4 4 7 6 6 10 1 1 1 9 9 18 2 2 8 3 3 7 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 21 9 10 10 6 17 17 11 14 14 20 20 12 15 16 15 16 16 7 11 11 10 13 13 9 18 19 18 19 19 8 11 11 7 8 8 111.0823 117.4622 104.0932 121.7032 111.1548 115.3498 118.2064 108.0273 117.4414 127.6387 116.3903 115.9709 115.1985 105.4054 109.4311 108.446 111.2994 106.5411 128.8039 104.2301 126.9229 110.1402 131.4522 118.3945 109.8764 102.8927 110.4572 111.2378 112.7683 109.1679 120.9036 127.3573 111.7372 123.4044 118.7965 117.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 10 10 5 5 5 10 10 10 5 5 9 9 4 17 5 5 14 14 10 10 14 14 20 20 13 13 20 20 4 4 4 15 15 15 16 16 16 4 4 7 7 6 6 10 10 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 11 11 10 10 14 14 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 9 18 19 6 17 6 17 12 15 16 12 15 16 7 11 7 11 11 11 10 13 4 11 3 8 2 11 2 11 3 7 3 7 1 18 19 1 18 19 1 18 19 6 13 6 13 2 8 2 8 67.5084 -173.9432 -57.5271 153.9565 -67.9588 16.1296 154.2144 -87.0074 153.4959 39.2688 43.0524 -76.4443 169.3286 170.2087 -12.0793 34.652 -147.636 -13.1834 -149.9433 4.7818 -173.8483 173.8808 -3.3447 -178.3348 2.7347 179.7155 -0.746 -0.3172 179.2213 -179.748 -0.7668 0.2846 179.2658 -104.2348 142.4961 19.4615 13.568 -99.7011 137.2643 130.4508 17.1816 -105.8529 5.1628 -176.0043 -177.0675 1.7654 -1.578 178.9202 179.884 0.3822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 25515 LenC2= 4506 LenP2D= 15816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.08D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00399 0.00827 0.00956 0.01133 0.01162 0.01256 0.01328 0.01614 0.01939 0.03415 0.04326 0.04484 0.04953 0.05263 0.05919 0.06062 0.06382 0.09164 0.11457 0.13276 0.15316 0.15737 0.16001 0.21588 0.22167 0.23394 0.24663 0.24797 0.24891 0.25088 0.26390 0.27016 0.28386 0.29848 0.31257 0.32091 0.32551 0.32614 0.33163 0.33848 0.34042 0.34295 0.35852 0.39163 0.39868 0.40645 0.42409 0.42488 0.45969 0.49909 0.53031 0.57701 0.64244 0.83625 0.92162 1.02263 RFO step: Lambda=-3.16431944D-06. 1 2 3 0.00185077 0.00000548 0.00000000 0.00000984 0.00000880 0.00000880 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71894 1.93746 2.37874 2.37139 2.66419 2.80284 2.63271 2.54992 1.92539 2.56947 2.52439 2.66478 2.67484 2.73814 1.93911 2.94119 2.08957 2.09349 2.73959 2.78484 2.08775 2.10231 1.87194 2.13125 1.84204 2.30856 1.98168 2.14607 2.15535 1.82362 2.02248 2.26799 2.02499 1.99020 1.96295 1.90460 1.87128 1.89139 1.92206 1.91118 2.21485 1.82920 2.23912 1.94818 2.25473 2.08027 1.96864 1.86280 1.97609 1.85829 1.90470 1.88742 2.15043 2.22060 1.91215 2.16101 2.07783 2.04435 1.23568 -3.01275 -0.93815 -3.10310 0.05205 -0.01067 -3.13871 -2.63966 1.54409 -0.52439 0.56597 -1.53347 2.68124 -3.14012 0.00748 -0.05482 3.09278 0.00886 3.13682 -0.00365 -3.14032 -3.13586 -0.00167 -3.13816 0.00449 -3.13815 0.00320 -0.00229 3.13906 3.13673 -0.00586 0.00078 3.14137 -1.30830 2.93745 0.90409 0.79874 -1.23869 3.01114 2.88891 0.85148 -1.18188 -0.00262 3.13461 -3.13809 -0.00087 -0.00527 3.13657 3.14156 0.00022 0.00040 0.00036 -0.00036 -0.00021 -0.00021 -0.00001 -0.00022 0.00026 0.00008 -0.00011 0.00000 -0.00005 -0.00005 0.00000 0.00006 0.00001 0.00013 0.00003 0.00007 0.00010 0.00002 0.00000 0.00087 -0.00004 0.00000 0.00003 0.00004 0.00002 -0.00006 -0.00010 0.00005 0.00000 0.00002 -0.00002 0.00017 0.00012 -0.00023 -0.00016 0.00009 0.00000 -0.00004 0.00008 -0.00004 -0.00003 0.00006 -0.00003 0.00005 -0.00003 0.00005 -0.00014 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00007 -0.00008 0.00001 -0.00002 -0.00018 -0.00016 -0.00004 0.00005 -0.00010 -0.00001 -0.00009 -0.00009 -0.00003 -0.00002 -0.00002 0.00005 0.00004 0.00004 -0.00002 -0.00003 0.00011 0.00003 -0.00009 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00025 -0.00015 -0.00011 -0.00009 0.00001 0.00005 -0.00013 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00007 0.00004 -0.00002 -0.00003 -0.00005 -0.00001 -0.00010 0.00009 0.00002 -0.00004 0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00006 0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00011 0.00009 -0.00002 -0.00006 0.00003 -0.00007 -0.00015 -0.00007 -0.00001 0.00000 0.00004 -0.00003 0.00009 0.00002 -0.00007 0.00001 -0.00006 0.00001 -0.00006 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00096 -0.00100 -0.00100 -0.00095 -0.00336 -0.00066 -0.00306 0.00080 0.00072 0.00074 0.00042 0.00034 0.00036 -0.00012 0.00042 0.00021 0.00076 0.00059 0.00300 -0.00029 0.00011 0.00039 -0.00028 0.00016 0.00018 -0.00022 -0.00023 -0.00001 -0.00003 0.00010 0.00008 -0.00011 -0.00013 -0.00010 -0.00007 -0.00003 -0.00001 0.00002 0.00006 -0.00003 0.00000 0.00004 -0.00009 -0.00045 0.00046 0.00011 -0.00030 -0.00028 0.00012 0.00014 0.00080 0.00025 -0.00024 0.00003 -0.00043 -0.00030 -0.00028 0.00031 0.00012 0.00015 0.00018 0.00000 0.00008 -0.00023 0.00001 -0.00046 0.00018 0.00010 0.00017 0.00002 0.00000 -0.00019 0.00190 0.00018 0.00049 -0.00097 -0.00046 0.00019 0.00008 0.00029 -0.00011 -0.00004 0.00000 0.00004 -0.00067 0.00075 -0.00018 -0.00080 0.00140 -0.00048 0.00002 -0.00006 0.00004 -0.00031 0.00046 -0.00014 -0.00077 0.00006 -0.00012 -0.00053 0.00107 0.00026 0.00006 -0.00016 0.00010 -0.00015 0.00001 0.00015 -0.00012 -0.00114 -0.00086 0.00134 0.01675 -0.00425 0.01115 -0.00341 -0.00247 -0.00220 0.00382 0.00475 0.00502 0.00484 0.00268 -0.00151 -0.00367 0.00385 -0.01165 -0.00196 -0.00345 -0.00152 0.00114 -0.00042 -0.00040 0.00046 -0.00021 0.00033 -0.00034 0.00001 0.00000 0.00015 0.00013 -0.00335 -0.00268 -0.00324 -0.00339 -0.00271 -0.00327 -0.00364 -0.00297 -0.00352 -0.00052 0.00080 -0.00272 -0.00140 0.00166 0.00237 0.00008 0.00079 0.00073 0.00029 -0.00027 0.00000 -0.00049 -0.00031 -0.00038 0.00039 0.00014 0.00011 0.00019 -0.00004 0.00003 -0.00018 0.00003 -0.00040 0.00022 0.00009 0.00017 0.00006 0.00002 -0.00017 0.00202 0.00027 0.00045 -0.00103 -0.00040 0.00018 -0.00002 0.00020 -0.00012 -0.00005 0.00004 0.00001 -0.00058 0.00077 -0.00025 -0.00079 0.00134 -0.00048 -0.00003 -0.00002 0.00006 -0.00029 0.00046 -0.00016 -0.00073 0.00004 -0.00007 -0.00057 0.00105 0.00025 0.00004 -0.00015 0.00011 -0.00009 -0.00007 0.00015 -0.00108 -0.00215 -0.00186 0.00040 0.01340 -0.00491 0.00809 -0.00261 -0.00176 -0.00147 0.00424 0.00509 0.00538 0.00471 0.00311 -0.00130 -0.00291 0.00443 -0.00864 -0.00225 -0.00334 -0.00113 0.00085 -0.00025 -0.00022 0.00025 -0.00044 0.00032 -0.00037 0.00011 0.00008 0.00004 0.00000 -0.00345 -0.00276 -0.00327 -0.00339 -0.00270 -0.00321 -0.00367 -0.00297 -0.00348 -0.00062 0.00035 -0.00226 -0.00129 0.00136 0.00208 0.00020 0.00093 2.71967 1.93775 2.37847 2.37139 2.66370 2.80253 2.63233 2.55031 1.92553 2.56958 2.52458 2.66474 2.67488 2.73796 1.93914 2.94079 2.08978 2.09358 2.73976 2.78490 2.08777 2.10213 1.87395 2.13152 1.84250 2.30753 1.98128 2.14625 2.15533 1.82382 2.02236 2.26795 2.02502 1.99021 1.96238 1.90536 1.87103 1.89060 1.92340 1.91071 2.21482 1.82918 2.23918 1.94789 2.25519 2.08011 1.96791 1.86285 1.97602 1.85772 1.90575 1.88767 2.15047 2.22045 1.91227 2.16092 2.07776 2.04450 1.23460 -3.01490 -0.94001 -3.10269 0.06545 -0.01558 -3.13062 -2.64227 1.54233 -0.52585 0.57020 -1.52838 2.68662 -3.13541 0.01058 -0.05612 3.08987 0.01329 3.12817 -0.00590 3.13953 -3.13699 -0.00081 -3.13841 0.00428 -3.13791 0.00276 -0.00197 3.13870 3.13685 -0.00579 0.00082 3.14137 -1.31175 2.93469 0.90083 0.79535 -1.24139 3.00793 2.88524 0.84850 -1.18536 -0.00323 3.13496 -3.14034 -0.00215 -0.00391 3.13865 -3.14142 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000869 0.000132 0.008936 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081908e-06 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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 12 21 13 14 5 9 10 6 17 11 10 14 13 14 20 12 15 16 11 13 18 19 1.4388 1.0253 1.2588 1.2549 1.4098 1.4832 1.3932 1.3494 1.0189 1.3597 1.3358 1.4101 1.4155 1.449 1.0261 1.5564 1.1058 1.1078 1.4497 1.4737 1.1048 1.1125 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 12 5 5 9 4 4 6 5 10 13 13 14 4 4 4 12 12 15 4 4 7 6 6 10 1 1 1 9 9 18 2 2 8 3 3 7 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 21 9 10 10 6 17 17 11 14 14 20 20 12 15 16 15 16 16 7 11 11 10 13 13 9 18 19 18 19 19 8 11 11 7 8 8 107.2541 122.1116 105.5412 132.2708 113.5422 122.9608 123.4922 104.4856 115.8793 129.9463 116.0231 114.0299 112.469 109.1253 107.2164 108.3686 110.1261 109.5027 126.9016 104.8054 128.2919 111.6224 129.1863 119.1907 112.7948 106.7306 113.2218 106.4721 109.131 108.1414 123.2103 127.2313 109.5584 123.8165 119.0509 117.1326 -DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 21 21 21 9 9 10 10 5 5 5 10 10 10 5 5 9 9 4 17 5 5 14 14 10 10 14 14 20 20 13 13 20 20 4 4 4 15 15 15 16 16 16 4 4 7 7 6 6 10 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 12 12 12 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 11 11 10 10 14 14 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 9 18 19 6 17 6 17 12 15 16 12 15 16 7 11 7 11 11 11 10 13 4 11 3 8 2 11 2 11 3 7 3 7 1 18 19 1 18 19 1 18 19 6 13 6 13 2 8 2 70.7992 -172.6179 -53.7521 -177.7943 2.9824 -0.6116 -179.8348 -151.2416 88.4696 -30.0451 32.4274 -87.8614 153.6239 -179.9159 0.4283 -3.1411 177.2031 0.5078 179.7264 -0.2089 180.073 -179.6716 -0.0956 -179.8033 0.2573 -179.803 0.1836 -0.1314 179.8552 179.7216 -0.336 0.0448 179.9872 -74.9602 168.3034 51.8007 45.7645 -70.9719 172.5255 165.5224 48.7859 -67.7167 -0.15 179.5997 -179.7993 -0.0496 -0.3019 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-0.08823 0.20443 0.00688 -0.01116 0.30238 0.20569 0.01516 0.02666 -0.07764 -0.00750 0.02613 -0.05551 0.30097 0.06541 -0.03346 0.13970 -0.12654 0.06223 -0.10447 -0.03112 -0.04058 0.02168 -0.10433 0.07418 -0.10002 0.05935 0.02501 -0.15250 -0.06833 0.02003 -0.23527 -0.07040 -0.09114 0.35695 0.14425 0.13178 0.45919 0.07779 0.10156 -0.55546 0.13029 1.11810 -0.92573 -0.02094 0.23493 -1.18823 0.36434 -0.05299 0.13081 -1.06550 -1.67865 0.17151 -0.20903 -0.29125 0.10903 -0.17721 -0.34811 0.06846 0.08706 0.00185 0.01069 0.01151 -0.04616 -0.02467 0.02925 0.00392 -0.00349 0.00329 -0.00871 0.00542 0.03146 -0.06096 0.00586 0.00440 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85955 0.94340 0.89024 1.11437 1.00970 1.33877 0.34050 0.27328 0.53182 1.13245 0.85920 0.97535 0.83722 1.18134 1.19278 1.03423 0.30409 0.30923 0.34865 1.13245 0.85922 0.97709 0.82027 1.26114 1.11883 1.03220 0.36843 0.23523 0.34826 1.15947 0.83067 0.84798 0.76918 0.97773 0.84364 1.16061 0.10246 0.04025 0.39006 1.15948 0.83081 0.86452 0.73519 0.98640 0.86991 1.14271 0.16059 0.12735 0.38658 1.15996 0.83002 0.91328 0.78275 0.83103 1.16289 0.85542 -0.05554 0.23895 0.21899 1.15962 0.83045 0.87135 0.74179 0.97163 1.04980 0.94413 0.10362 0.11916 0.28489 1.15927 0.83103 0.83381 0.74205 0.99624 0.96224 1.13140 0.26067 0.06729 0.46189 1.17437 0.81416 0.74256 0.64319 0.77809 0.93271 0.91625 0.09581 0.20080 0.11145 1.17437 0.81408 0.77663 0.28569 0.83803 0.93235 0.79566 0.01574 0.05264 0.16056 1.17426 0.81400 0.76464 0.43068 0.91854 0.84313 0.85852 -0.01814 0.10055 0.23164 1.17438 0.81430 0.74893 0.58497 0.97708 0.74972 0.87605 0.23703 0.05039 0.09510 1.17444 0.81407 0.79323 0.16189 0.89778 0.85306 0.78152 0.12701 0.04966 0.14921 1.17447 0.81429 0.79399 0.20163 0.85580 0.86266 0.78828 0.20458 0.09467 0.16238 0.49447 0.22313 0.50864 0.27422 0.48133 0.16334 0.51242 0.25625 0.51464 0.27211 0.47807 0.15926 0.47193 0.14746 -4.9918 -3.6320 2.4899 6.6565 -76.3855 -101.2447 -77.7542 14.9388 -6.9842 -1.0461 8.7426 -16.1166 7.3740 14.9388 -6.9842 -1.0461 7.8548 -18.9126 13.6595 -24.0293 -18.9957 25.0271 9.7503 -9.4203 26.1322 -0.6832 -1869.0967 -1263.5984 -271.1333 257.7794 -29.9247 132.2764 116.6871 21.5745 114.9491 -641.6672 -362.1365 -222.4911 45.1283 -21.1247 54.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09589999999992 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827340 0.000000 4.226972 4.682333 0.000000 3.143346 4.702417 4.772871 0.000000 4.545614 4.350555 5.720780 1.409826 0.000000 5.317265 3.094835 5.439600 2.308263 1.349359 0.000000 2.662505 4.262816 2.352209 2.441381 3.536713 3.614955 0.000000 5.091498 2.353688 2.332400 4.025435 4.425804 3.684880 2.439596 0.000000 2.495549 6.170491 5.494321 1.483201 2.531912 3.702269 3.193610 5.258427 0.000000 3.236454 3.714901 3.504616 1.393172 2.231825 2.324489 1.335848 2.655461 2.630706 0.000000 4.685195 2.449681 4.103845 2.252747 2.141831 1.359707 2.507255 2.360480 3.723797 1.449729 0.000000 1.438800 6.793468 5.053651 2.527216 3.807935 4.789898 3.070408 5.420562 1.556411 3.117587 4.463231 0.000000 5.574843 1.258776 3.683175 3.647995 3.592274 2.559815 3.005693 1.415467 5.074596 2.521384 1.473674 5.596152 0.000000 3.862043 3.727692 1.254886 3.667406 4.506794 4.184807 1.410142 1.448961 4.587173 2.327532 2.852700 4.424978 2.595524 0.000000 2.642254 6.587710 5.797744 2.120672 3.030563 4.166354 3.596408 5.655234 1.105751 3.133143 4.195595 2.174805 5.504377 4.951250 0.000000 3.426140 6.698875 6.469981 2.097580 2.629510 3.937380 4.151530 6.061058 1.107829 3.419033 4.275191 2.199154 5.702070 5.515866 1.807731 0.000000 5.108536 5.186224 6.711049 2.142133 1.018872 2.091935 4.475417 5.437627 2.782222 3.207941 3.124502 4.193767 4.542189 5.509884 3.200848 2.494962 0.000000 2.050830 7.867389 6.043174 3.432423 4.587004 5.696635 4.153626 6.523079 2.148979 4.190337 5.502213 1.104792 6.682901 5.494742 2.533540 2.412180 4.777823 0.000000 2.137764 6.562489 4.926834 2.718645 3.884533 4.727729 3.072396 5.222672 2.189745 3.123073 4.356105 1.112493 5.401066 4.298682 3.089281 2.580250 4.323938 1.795434 0.000000 5.927336 2.558476 2.481321 5.051528 5.411592 4.572349 3.332450 1.026132 6.269229 3.678781 3.302184 6.354648 2.081099 2.088861 6.644416 7.081922 6.415228 7.451207 6.122605 0.000000 1.025260 5.953828 3.237750 2.882800 4.270084 4.805623 1.710057 4.102932 2.756206 2.550386 3.972975 1.999097 4.695311 2.840132 3.003823 3.777269 5.000379 2.894871 2.362054 4.912822 0.000000 0.9941217 0.6225840 0.3883209 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 25515 LenC2= 4506 LenP2D= 15809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -730.959460217267 -730.685184722300 0.274275494967 -730.954536514898 -0.269351792597 -728.799467720530 2.155068794368 -731.046030154366 -2.246562433836 -731.062804114413 -0.016773960047 -731.296041348069 -0.233237233656 -731.317477790690 -0.021436442621 -731.320096650031 -0.002618859341 -731.321735135242 -0.001638485211 -731.322079422019 -0.000344286777 -731.322162212308 -0.000082790288 -731.322169304591 -0.000007092283 -731.322171205970 -0.000001901379 -731.322125840646 0.000045365324 -731.322125539148 0.000000301498 -731.322125964773 -0.000000425626 -731.322125992147 -0.000000027373 -731.322126018416 -0.000000026269 -731.322126020441 -0.000000002025 -731.322126020573 -0.000000000132 -731.322126020570 0.000000000003 -731.322126020593 -0.000000000023 -731.322126021 23 7.286468675614e+02 -3.511510067047e+03 1.150988951742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96394207e+00 -1.42893251e+00 9.79613428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004352310 0.027892382 -0.006501784 0.050406821 -0.061973699 -0.010126842 0.025754104 0.070324179 -0.013577223 0.006016952 0.006850654 -0.023836655 -0.005002796 0.004027876 0.014131038 0.007727122 -0.024876776 -0.004862815 -0.002984896 0.015123089 -0.003238485 -0.014805950 -0.001171657 0.005452327 -0.007005880 0.006875314 0.021096635 0.010097333 -0.030992306 0.010009188 -0.013458590 0.032387384 0.004051540 -0.007783934 -0.001604555 -0.004705161 -0.037303387 0.049528542 0.007806913 -0.024851720 -0.064299214 0.009627871 -0.001910672 -0.010022137 -0.009233227 0.006597036 -0.001468262 0.000754174 0.003042302 0.000170244 -0.004871330 0.004206442 -0.005784018 0.003328812 0.000842224 -0.008715382 0.001031630 -0.006275524 -0.000815432 0.001963262 0.002340702 -0.001456228 0.001700134 0.070324179 0.020876976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.349180056748 -731.349291392249 -0.000111335500 -731.349288246290 0.000003145959 -731.349292343051 -0.000004096760 -731.349286516817 0.000005826234 -731.349285411094 0.000001105723 -731.349286770618 -0.000001359524 -731.349286765254 0.000000005363 -731.349286794831 -0.000000029577 -731.349286795668 -0.000000000837 -731.349286795713 -0.000000000045 -731.349286795721 -0.000000000008 -731.349286795738 -0.000000000017 -731.349286796 13 7.283282935080e+02 -3.514807025262e+03 1.152786772378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 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 -18.767701 -18.753796 -18.738783 -14.171159 -14.151212 -14.118885 -14.060696 -14.029156 -10.048052 -10.044497 -10.039049 -9.996521 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0.894236 0.909205 0.934171 0.963420 0.992972 0.993304 1.022970 1.049755 1.079701 1.095788 1.112357 1.135995 1.194292 1.221020 1.291130 1.318254 1.391406 1.430847 1.443803 1.647786 1.682008 1.697612 22.259440 22.397642 22.450334 22.508025 22.554656 22.615589 31.281652 31.425313 31.428469 31.449425 31.520898 41.522021 41.535016 41.537239 29.117233 29.117296 29.117883 22.045865 22.045363 22.047315 22.044382 22.045286 15.959292 15.957366 15.953924 15.957664 15.950629 15.959988 1.946961 2.326434 2.569914 2.169182 2.474731 2.158407 2.171531 2.033833 1.727896 1.760429 1.875818 1.690346 1.859708 1.798138 1.613654 1.721775 1.289831 1.610829 1.507369 1.614163 1.364600 1.356596 1.398992 2.277312 1.573014 1.978045 2.029493 1.613861 2.021827 1.728347 1.998105 2.143270 2.408189 2.250792 2.046666 2.472763 2.261843 2.230458 2.105897 2.246768 2.121260 2.047270 1.952169 2.352111 1.739552 1.545761 1.523028 2.140568 1.866133 2.018217 1.777407 1.838084 2.250515 1.650014 1.765758 2.309380 1.590966 1.392493 1.681072 1.602882 1.421637 1.856730 1.688340 1.538622 1.614354 2.155594 2.782362 1.394467 2.215962 1.998064 1.971715 2.074332 1.680603 2.454332 1.886804 2.700702 1.748050 2.590084 1.823940 3.037730 2.445951 2.925811 2.916977 2.068889 2.076942 2.039275 2.473896 2.477954 2.514273 2.054690 2.445936 2.467416 2.355454 2.694149 2.413834 2.864876 2.568026 2.672071 2.736570 2.778626 2.735278 2.890740 2.808988 2.640808 2.861307 2.606678 2.782267 2.763787 2.745444 2.745779 2.901739 2.629134 2.723003 2.732041 2.797595 2.851449 3.436908 3.079189 2.886098 3.632103 3.979638 3.984992 4.276707 5.074073 5.100510 5.103835 57.415226 57.399547 57.408400 57.399831 57.379786 57.390546 80.098775 80.059708 80.068405 80.061171 80.070288 105.848870 105.846701 105.843155 7.283282935080D+02 PT1978.600S Sun Nov 5 05:55:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N N C C C C C C H H H H H H H -0.433899 -0.174528 -0.153124 -0.122041 -0.263524 0.062258 -0.076450 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-0.66913 0.14739 -0.04909 -0.13088 -0.63182 -0.26555 -0.05091 0.29606 0.74628 -0.13613 -0.31191 -0.52621 0.04518 0.07764 -0.05722 -0.08394 -0.00975 0.07592 -0.07597 0.36306 -0.05840 -0.32002 0.14053 0.27266 -0.14412 -0.22558 -0.29271 0.43099 0.09769 -0.65032 -0.02066 0.40388 0.02466 -0.08693 -0.41169 0.44449 -0.25878 -0.50376 0.10749 0.39122 0.33762 -0.07149 0.24323 0.18935 -0.69799 -1.91731 0.03748 -1.02643 -0.16649 -0.50098 -0.04349 0.99582 -0.82122 0.62718 -1.37578 -1.47890 3.07742 1.14587 -0.92638 -0.50762 0.40908 0.77332 0.20181 -1.01484 0.77530 0.01725 0.04879 -0.10257 -0.01558 -0.04511 0.01122 -0.02000 -0.01657 -0.03802 -0.00360 0.02919 -0.09087 -0.14793 0.04425 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85950 0.94283 0.90569 1.07691 1.05450 1.31602 0.26325 0.35230 0.53601 1.13255 0.85912 0.97898 0.86127 1.15589 1.15153 1.05817 0.30698 0.34045 0.37082 1.13254 0.85916 0.97881 0.84664 1.28088 1.06397 1.02845 0.40196 0.26739 0.34746 1.15927 0.83091 0.83465 0.72022 1.01048 0.90767 1.12086 0.07877 0.08703 0.33785 1.15926 0.83108 0.84780 0.69008 0.96629 0.93684 1.14984 0.14325 0.19700 0.37041 1.16008 0.82990 0.92060 0.81847 0.81770 1.09933 0.89652 -0.05455 0.21143 0.23100 1.15957 0.83052 0.85961 0.77354 1.00441 0.99926 0.98051 0.19456 0.13918 0.28776 1.15925 0.83104 0.83423 0.73675 0.99544 0.99029 1.11151 0.23824 0.12349 0.41168 1.17437 0.81418 0.74379 0.62976 0.73743 0.92950 0.96311 0.08663 0.13396 0.17035 1.17431 0.81413 0.77686 0.20633 0.83847 0.91751 0.83586 0.00388 0.00680 0.15109 1.17423 0.81400 0.76399 0.43808 0.93269 0.83932 0.86168 -0.04222 0.09631 0.21161 1.17439 0.81431 0.74128 0.61270 0.92785 0.77844 0.88597 0.17686 0.07719 0.12837 1.17449 0.81412 0.79154 0.18168 0.89842 0.83066 0.77641 0.11198 0.07783 0.14821 1.17451 0.81433 0.79294 0.19252 0.85009 0.84222 0.79380 0.21522 0.08680 0.14977 0.50649 0.21482 0.51000 0.28567 0.47936 0.14772 0.51317 0.25970 0.51075 0.29192 0.48164 0.15230 0.44628 0.13408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N N C C C C C C H H H H H H H -0.439323 -0.215761 -0.207248 -0.087722 -0.291854 0.069511 -0.228910 -0.431913 -0.383069 0.274764 -0.089673 -0.317358 0.194668 0.087808 0.278686 0.204325 0.372919 0.227126 0.197325 0.366058 0.419637 0.00000 -2.59509006e+00 -2.11163898e+00 8.99088133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5961 -5.3673 2.2853 8.8056 -74.2070 -101.2354 -80.2656 19.6681 -6.0072 5.4750 11.0290 -15.9994 4.9704 19.6681 -6.0072 5.4750 -34.1716 -42.6323 17.2328 -20.5970 -12.1856 7.5667 -1.8986 -9.5401 25.0537 18.8048 -1841.1691 -1240.9282 -301.3722 282.6698 -22.5806 226.2684 256.7786 30.1027 220.1115 -619.9540 -367.3555 -249.6751 81.2862 -14.4776 41.5642 0 -731.3492868 4.257E-9 1.798E-4 8.1997926,-11.8951699,3.6953773,14.6227301,-4.4662079,4.0705173 C01 [X(C6H7N5O3)] -2.5950901 -2.111639 0.8990881 @ -0.000174083 -0.000033088 -0.000173772 -0.000257760 0.000225988 -0.000106648 -0.000014788 -0.000203610 0.000068668 0.000057912 -0.000441913 -0.000403589 -0.000201891 0.000548328 0.000201825 0.000262355 -0.000149563 -0.000236814 0.000071480 -0.000041979 -0.000031340 -0.000015959 -0.000065446 0.000033674 0.000157671 0.000194492 -0.000005265 -0.000262682 -0.000083877 0.000089800 -0.000049328 -0.000126974 0.000153724 -0.000128617 -0.000213689 -0.000106025 0.000337438 -0.000092237 0.000110168 -0.000066657 0.000219384 -0.000056421 -0.000097687 0.000094936 0.000073812 0.000023189 -0.000071819 0.000091768 -0.000024831 -0.000075426 0.000031086 -0.000050311 -0.000100733 0.000090822 -0.000054640 0.000045210 -0.000037010 0.000051106 0.000035010 -0.000030846 0.000438084 0.000337006 0.000242380 190.09589999999992 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200414 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09589999999992 0 1 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18425.inp" -scrdir="/scratch/" chk=000200414-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 000200414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000559 0.000171 0.055524 0.015819 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.160753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.3427009618 154 364 154 51 51 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 21 21 21 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 0 190.09589999999992 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827340 0.000000 4.226972 4.682333 0.000000 3.143346 4.702417 4.772870 0.000000 4.545614 4.350555 5.720780 1.409827 0.000000 5.317264 3.094834 5.439600 2.308263 1.349359 0.000000 2.662504 4.262816 2.352210 2.441380 3.536714 3.614955 0.000000 5.091497 2.353689 2.332400 4.025435 4.425804 3.684881 2.439596 0.000000 2.495548 6.170491 5.494320 1.483201 2.531912 3.702269 3.193610 5.258426 0.000000 3.236454 3.714901 3.504616 1.393171 2.231825 2.324489 1.335848 2.655461 2.630706 0.000000 4.685195 2.449680 4.103844 2.252747 2.141832 1.359708 2.507255 2.360480 3.723797 1.449729 0.000000 1.438800 6.793468 5.053651 2.527216 3.807935 4.789898 3.070408 5.420561 1.556411 3.117587 4.463231 0.000000 5.574843 1.258776 3.683174 3.647995 3.592274 2.559815 3.005693 1.415466 5.074596 2.521384 1.473673 5.596152 0.000000 3.862043 3.727692 1.254886 3.667406 4.506794 4.184806 1.410142 1.448960 4.587173 2.327532 2.852699 4.424978 2.595523 0.000000 2.642253 6.587710 5.797743 2.120672 3.030563 4.166354 3.596407 5.655233 1.105751 3.133143 4.195596 2.174804 5.504376 4.951249 0.000000 3.426139 6.698875 6.469980 2.097581 2.629510 3.937380 4.151530 6.061058 1.107829 3.419033 4.275191 2.199154 5.702070 5.515867 1.807732 0.000000 5.108536 5.186224 6.711049 2.142133 1.018871 2.091935 4.475417 5.437627 2.782221 3.207941 3.124503 4.193767 4.542190 5.509884 3.200848 2.494962 0.000000 2.050830 7.867389 6.043174 3.432424 4.587004 5.696635 4.153626 6.523079 2.148979 4.190337 5.502213 1.104792 6.682901 5.494743 2.533540 2.412180 4.777822 0.000000 2.137764 6.562489 4.926834 2.718645 3.884533 4.727729 3.072396 5.222672 2.189744 3.123073 4.356105 1.112493 5.401065 4.298682 3.089281 2.580249 4.323938 1.795434 0.000000 5.927336 2.558476 2.481321 5.051528 5.411593 4.572349 3.332450 1.026132 6.269228 3.678780 3.302184 6.354648 2.081099 2.088860 6.644415 7.081921 6.415228 7.451206 6.122604 0.000000 1.025260 5.953829 3.237750 2.882800 4.270084 4.805624 1.710057 4.102933 2.756206 2.550387 3.972976 1.999097 4.695312 2.840133 3.003823 3.777269 5.000380 2.894871 2.362054 4.912822 0.000000 C6H7N5O3 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 0 190.09589999999992 AuxInfo=1/0/N:9,12,11,10,13,14,7,8,6,5,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.2,9.2,13.1,14.1/rA:21OO1O1NNN2N2NCC3C3CC3C3HHHHHHH/rB:;;;s4;s5;;;s4;s4s7;s6s10;s1s9;s2s8s11;s3s7s8;s9;s9;s5;s12;s12;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9941218 0.6225840 0.3883210 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= 25515 LenC2= 4506 LenP2D= 15809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -730.942508531109 -730.483335980120 0.459172550989 -731.083864198925 -0.600528218805 -728.253050901677 2.830813297249 -731.005256970745 -2.752206069068 -731.147047928769 -0.141790958024 -731.307225600559 -0.160177671790 -731.342431265203 -0.035205664644 -731.345834287348 -0.003403022145 -731.348634667893 -0.002800380545 -731.349154994640 -0.000520326747 -731.349213083274 -0.000058088634 -731.349251773686 -0.000038690411 -731.349264709223 -0.000012935538 -731.349266319994 -0.000001610771 -731.349256910004 0.000009409990 -731.349257058153 -0.000000148149 -731.349256964116 0.000000094037 -731.349257092250 -0.000000128134 -731.349257097233 -0.000000004983 -731.349257097545 -0.000000000312 -731.349257097569 -0.000000000024 -731.349257097582 -0.000000000013 -731.349257097586 -0.000000000004 -731.349257098 24 7.283284223658e+02 -3.514807376147e+03 1.152786995722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 4.81D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 2.04D+02 2.70D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.15D+00 1.37D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.37D-03 5.60D-03. 54 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 5.38D-07 9.17D-05. 12 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 5.89D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 1.54D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.244 -10.195 142.762 -1.287 -0.598 53.507 287.080 -37.910 371.702 -6.830 -3.972 83.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.500S Sun Nov 5 05:59:16 2017 -18.76771 -18.75379 -18.73877 -14.17116 -14.15122 -14.11888 -14.06069 -14.02915 -10.04805 -10.04449 -10.03905 -9.99652 -9.99517 -9.97086 -1.09176 -0.98976 -0.97169 -0.93471 -0.91294 -0.89709 -0.85152 -0.81233 -0.74661 -0.68872 -0.64957 -0.62429 -0.58795 -0.56485 -0.55858 -0.51928 -0.50789 -0.48437 -0.46665 -0.46223 -0.43458 -0.42337 -0.39856 -0.38785 -0.37972 -0.37342 -0.37274 -0.34220 -0.33196 -0.31109 -0.30104 -0.25535 -0.24952 -0.24355 -0.23176 -0.22460 -0.21565 -0.13591 -0.07290 -0.03662 -0.02173 0.00836 0.03806 0.05702 0.06451 0.06889 0.08205 0.09330 0.09946 0.11503 0.12990 0.13976 0.15109 0.15848 0.16777 0.18268 0.18751 0.20029 0.21893 0.22562 0.23108 0.24990 0.25907 0.27371 0.28458 0.28760 0.29857 0.30913 0.32007 0.32744 0.33121 0.33768 0.34972 0.37196 0.38417 0.40168 0.40527 0.42586 0.45413 0.45634 0.46311 0.49131 0.50990 0.53483 0.54411 0.54859 0.55750 0.57095 0.58695 0.60080 0.64065 0.66770 0.70000 0.71647 0.72615 0.74339 0.76147 0.77837 0.79193 0.80670 0.82668 0.83823 0.86180 0.87505 0.89427 0.90920 0.93416 0.96344 0.99296 0.99334 1.02303 1.04978 1.07972 1.09582 1.11237 1.13602 1.19429 1.22104 1.29113 1.31824 1.39142 1.43092 1.44380 1.64775 1.68202 1.69763 22.25944 22.39764 22.45034 22.50803 22.55466 22.61559 31.28165 31.42531 31.42847 31.44943 31.52090 41.52203 41.53503 41.53723 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 O O O N N N N N C C C C C C H H H H H H H -0.439373 -0.215763 -0.207190 -0.087864 -0.291830 0.069506 -0.229100 -0.431920 -0.382885 0.275033 -0.089603 -0.317301 0.194666 0.087646 0.278633 0.204301 0.372922 0.227092 0.197318 0.366070 0.419643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N N C C C C C C -0.019730 -0.215763 -0.207190 -0.087864 0.081091 0.069506 -0.229100 -0.065850 0.100049 0.275033 -0.089603 0.107110 0.194666 0.087646 0.00000 1.99294559e+00 -2.82210559e+00 2.57344372e-01 1.45244141e+02 -1.01951184e+01 1.42762244e+02 -1.28680826e+00 -5.97734161e-01 5.35073598e+01 -7.9993 -7.1082 -0.0003 0.0007 0.0009 4.5120 46.7315 81.5836 121.6930 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 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