Gaussian 09 GINC-KIMIK2030 CBGUSER 000241786 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16772.inp" -scrdir="/scratch/" chk=000241786.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 000241786 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 5 6 7 15 17 5 7 10 11 8 9 9 14 15 18 12 19 13 20 13 21 22 16 23 24 17 25 26 1.3955 1.395 1.2136 1.3543 1.3597 1.4001 1.4848 1.4081 1.4046 1.4682 1.3459 1.4723 1.4051 1.4143 1.0907 1.3915 1.095 1.3916 1.0876 1.4073 1.089 1.0917 1.3956 1.0922 1.0996 1.4052 1.0886 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 5 5 7 1 1 4 1 1 8 2 2 4 6 6 14 6 6 7 4 4 12 5 5 13 10 10 13 11 11 12 8 8 16 3 3 8 14 14 17 3 3 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 7 10 10 4 11 11 8 9 9 4 9 9 14 15 15 7 18 18 12 19 19 13 20 20 13 21 21 12 22 22 16 23 23 8 24 24 17 25 25 16 26 26 117.8423 118.3094 120.3192 117.9015 121.7793 122.5647 114.3942 123.0409 108.6832 123.0598 128.2565 123.1687 123.3015 113.5298 120.8177 120.674 118.5082 122.6772 122.1239 115.1947 120.2068 118.4848 121.3084 117.5713 120.2901 122.1385 120.4327 120.0445 119.5228 120.8467 119.6309 119.5223 119.1546 120.3921 120.4527 122.4914 116.6749 120.8337 118.8804 120.682 120.4376 122.6543 115.9251 121.4205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 5 5 17 17 15 15 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 1 1 9 9 1 1 8 8 2 2 4 4 6 6 15 15 6 6 14 14 4 4 19 19 5 5 20 20 10 10 21 21 8 8 23 23 14 14 25 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 5 5 6 6 15 15 17 17 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 11 8 9 8 24 16 26 1 11 1 11 2 9 2 9 12 19 12 19 13 20 13 20 14 15 14 15 7 18 7 18 6 18 6 18 16 23 16 23 3 24 3 24 13 21 13 21 12 22 12 22 11 22 11 22 17 25 17 25 3 26 3 26 -0.5214 179.6122 -179.6288 0.1245 0.1698 -179.7475 0.1001 -179.9586 0.148 -179.9972 -179.8869 -0.0322 -179.4729 0.5559 0.5634 -179.4078 0.0019 179.9999 179.9665 -0.0356 179.8975 0.0146 0.0319 -179.851 -148.8329 31.1314 31.4304 -148.6053 0.6513 -178.5662 -179.6463 1.1362 179.0733 -1.6591 -0.9556 178.3121 -179.5767 0.69 0.4583 -179.275 179.5838 -0.5023 -0.4511 179.4629 0.0271 -179.9893 -179.9708 0.0128 -0.0015 -179.9924 179.8791 -0.1118 -0.0275 179.9634 179.9888 -0.0202 -0.2092 179.8992 179.5239 -0.3677 -0.0782 179.9837 179.8136 -0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6516 LenP2D= 22088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.57D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.01186 0.01673 0.01720 0.01832 0.01929 0.01974 0.01997 0.02019 0.02047 0.02053 0.02060 0.02075 0.02092 0.02104 0.02105 0.02123 0.02146 0.02202 0.02257 0.02417 0.03321 0.04394 0.12973 0.15348 0.15999 0.16000 0.16001 0.16003 0.16009 0.16031 0.16039 0.19827 0.22003 0.22005 0.22827 0.23199 0.23707 0.23907 0.24669 0.24837 0.25033 0.25586 0.26515 0.32790 0.33798 0.33883 0.33962 0.34243 0.34600 0.34625 0.34773 0.34939 0.34995 0.35081 0.37633 0.39982 0.40364 0.41498 0.42958 0.43559 0.44326 0.44479 0.45108 0.45533 0.46116 0.46302 0.48927 0.51483 0.53219 0.54216 0.79044 RFO step: Lambda=-2.62805007D-09. 1 2 0.00091488 0.00000044 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66596 2.65153 2.41108 2.57574 2.58158 2.68081 2.81367 2.68205 2.66612 2.79125 2.60579 2.77007 2.68638 2.69344 2.06427 2.65509 2.06921 2.65970 2.06687 2.68809 2.06862 2.06944 2.66022 2.06803 2.06600 2.67457 2.06743 2.07045 2.08351 2.05056 2.09652 2.06430 2.12236 2.12293 2.02869 2.13155 1.95354 2.11666 2.21296 2.14215 2.14206 1.99897 2.12419 2.10983 2.04916 2.14771 2.09813 2.03728 2.10295 2.04918 2.13106 2.06798 2.08744 2.12776 2.09475 2.09789 2.09054 2.10483 2.08485 2.09351 2.08231 2.10819 2.09261 2.16160 2.02641 2.09518 2.07525 2.10974 2.09817 2.14747 2.02293 2.11277 -0.00830 3.13796 -3.13268 0.00096 -0.00154 3.13840 0.00244 3.13959 0.00562 -3.14091 -3.13847 -0.00181 -3.14061 0.00377 0.00356 -3.13524 0.00085 -3.14079 3.13991 -0.00173 3.13866 -0.00248 0.00176 -3.13939 -2.97110 0.17345 0.17898 -2.95966 0.00917 -3.12023 3.14155 0.01215 3.13320 -0.02018 -0.01118 3.11862 -3.13232 0.02268 0.00641 -3.12177 3.13588 -0.00399 -0.00287 3.14044 0.00011 3.14135 -3.14144 -0.00020 -0.00074 3.14120 3.14040 -0.00084 -0.00017 3.14107 -3.14141 -0.00017 -0.00566 -3.13948 3.12263 -0.01118 0.00116 -3.13577 3.13503 -0.00190 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00010 0.00007 0.00002 -0.00005 0.00004 -0.00003 -0.00007 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00132 -0.00133 -0.00150 -0.00150 -0.00014 -0.00028 0.00005 -0.00009 0.00007 0.00021 0.00010 0.00024 -0.00002 -0.00011 -0.00001 -0.00011 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00007 0.00000 0.00016 0.00009 -0.00008 -0.00001 -0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00006 0.00005 0.00006 -0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00004 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00008 -0.00005 -0.00007 0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00010 0.00002 -0.00008 -0.00003 0.00005 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00010 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00004 0.00011 0.00009 -0.00007 -0.00001 -0.00006 -0.00004 0.00002 -0.00003 0.00003 0.00007 0.00003 0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00138 -0.00141 -0.00155 -0.00157 -0.00013 -0.00031 0.00005 -0.00013 0.00002 0.00019 0.00006 0.00023 -0.00001 -0.00021 0.00001 -0.00019 -0.00006 0.00010 -0.00009 0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00006 -0.00002 0.00025 0.00018 -0.00006 -0.00001 0.00001 0.00006 2.66596 2.65155 2.41109 2.57574 2.58158 2.68080 2.81366 2.68206 2.66612 2.79126 2.60578 2.77006 2.68638 2.69344 2.06427 2.65508 2.06921 2.65969 2.06687 2.68809 2.06862 2.06944 2.66022 2.06803 2.06599 2.67457 2.06744 2.07045 2.08349 2.05056 2.09652 2.06430 2.12236 2.12294 2.02868 2.13156 1.95352 2.11667 2.21297 2.14214 2.14207 1.99897 2.12419 2.10982 2.04917 2.14771 2.09808 2.03733 2.10295 2.04916 2.13107 2.06798 2.08744 2.12776 2.09476 2.09789 2.09054 2.10483 2.08485 2.09351 2.08230 2.10819 2.09262 2.16160 2.02640 2.09519 2.07525 2.10974 2.09816 2.14747 2.02293 2.11277 -0.00833 3.13787 -3.13272 0.00108 -0.00145 3.13833 0.00243 3.13954 0.00558 -3.14089 -3.13850 -0.00178 -3.14054 0.00380 0.00361 -3.13522 0.00083 -3.14081 3.13990 -0.00174 3.13871 -0.00246 0.00175 -3.13942 -2.97248 0.17204 0.17743 -2.96123 0.00904 -3.12055 -3.14159 0.01201 3.13322 -0.01999 -0.01112 3.11885 -3.13234 0.02247 0.00642 -3.12196 3.13582 -0.00389 -0.00296 3.14051 0.00010 3.14135 -3.14144 -0.00020 -0.00076 3.14120 3.14040 -0.00083 -0.00014 3.14109 -3.14139 -0.00016 -0.00561 -3.13949 3.12289 -0.01100 0.00110 -3.13578 3.13504 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004003 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.666382e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 5 6 7 15 17 5 7 10 11 8 9 9 14 15 18 12 19 13 20 13 21 22 16 23 24 17 25 26 1.4108 1.4031 1.2759 1.363 1.3661 1.4186 1.4889 1.4193 1.4108 1.4771 1.3789 1.4659 1.4216 1.4253 1.0924 1.405 1.095 1.4075 1.0937 1.4225 1.0947 1.0951 1.4077 1.0944 1.0933 1.4153 1.094 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 5 5 7 1 1 4 1 1 8 2 2 4 6 6 14 6 6 7 4 4 12 5 5 13 10 10 13 11 11 12 8 8 16 3 3 8 14 14 17 3 3 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 7 10 10 4 11 11 8 9 9 4 9 9 14 15 15 7 18 18 12 19 19 13 20 20 13 21 21 12 22 22 16 23 23 8 24 24 17 25 25 16 26 26 119.3762 117.4887 120.1215 118.2759 121.6024 121.6351 116.2353 122.129 111.9294 121.2758 126.793 122.7359 122.7313 114.5326 121.7074 120.8841 117.4083 123.0548 120.2139 116.7278 120.49 117.4093 122.1007 118.4868 119.6016 121.9116 120.0206 120.2003 119.7791 120.5976 119.4533 119.9491 119.3076 120.7904 119.8976 123.8504 116.1047 120.0449 118.903 120.8793 120.2162 123.0409 115.9056 121.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 5 5 17 17 15 15 7 7 10 10 5 5 10 10 5 5 7 7 1 1 4 4 1 1 9 9 1 1 8 8 2 2 4 4 6 6 15 15 6 6 14 14 4 4 19 19 5 5 20 20 10 10 21 21 8 8 23 23 14 14 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 5 5 6 6 15 15 17 17 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 11 8 9 8 24 16 26 1 11 1 11 2 9 2 9 12 19 12 19 13 20 13 20 14 15 14 15 7 18 7 18 6 18 6 18 16 23 16 23 3 24 3 24 13 21 13 21 12 22 12 22 11 22 11 22 17 25 17 25 3 26 3 -0.4754 179.7917 -179.4891 0.0552 -0.0882 179.817 0.1401 179.8854 0.3219 -179.961 -179.8209 -0.1038 -179.9438 0.2162 0.2038 -179.6362 0.0486 -179.9539 179.9036 -0.0989 179.8322 -0.1424 0.1007 -179.8738 -170.2317 9.9377 10.2546 -169.576 0.5252 -178.7763 -180.0026 0.6959 179.5194 -1.1564 -0.6406 178.6836 -179.4689 1.2997 0.3673 -178.8641 179.673 -0.2287 -0.1647 179.9337 0.0064 179.9858 -179.9911 -0.0116 -0.0423 179.9777 179.9316 -0.0484 -0.0098 179.9701 -179.9894 -0.0095 -0.3246 -179.8789 178.9138 -0.6406 0.0664 -179.6661 179.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.116101 0.000000 4.051700 7.256663 0.000000 2.451670 2.376769 6.359474 0.000000 1.395455 3.619654 5.427450 1.400069 0.000000 1.395019 3.580422 3.760479 2.801106 2.389922 0.000000 2.902657 1.213553 6.206139 1.484811 2.502743 2.473591 0.000000 2.326804 4.895054 2.427359 4.253920 3.636628 1.468234 3.876107 0.000000 2.409555 2.366898 4.911355 2.473394 2.782971 1.345892 1.472266 2.532638 0.000000 3.708798 2.896004 7.697873 1.408071 2.405806 4.207358 2.527742 5.653889 3.795461 0.000000 2.353582 4.835747 6.054379 2.465291 1.404625 3.635323 3.814143 4.670401 4.183079 2.825628 0.000000 4.156806 4.283680 8.158632 2.427027 2.763547 5.010471 3.798410 6.365680 4.896528 1.391491 2.434174 0.000000 3.628116 5.078767 7.434228 2.812740 2.391440 4.779153 4.297217 5.952258 5.048314 2.429070 1.391603 1.407262 0.000000 3.588136 5.347748 2.813964 5.214290 4.810187 2.498795 4.531064 1.405137 3.086403 6.612907 5.921630 7.457796 7.159695 0.000000 2.725030 6.032101 1.354286 5.014695 4.092938 2.504918 4.936320 1.414293 3.732348 6.346834 4.799984 6.827379 6.163726 2.423144 0.000000 4.690089 6.723357 2.425953 6.542433 6.007487 3.768113 5.912133 2.415116 4.457432 7.946022 6.997545 8.720198 8.302760 1.395598 2.760172 0.000000 4.839093 7.535847 1.359708 6.995786 6.228655 4.226614 6.597574 2.758828 5.182129 8.385001 7.017380 8.991949 8.385634 2.411767 2.330114 1.405197 0.000000 3.405664 2.603158 5.143270 3.451184 3.873255 2.135909 2.173531 2.844287 1.090664 4.678716 5.273444 5.872834 6.115748 2.929535 4.145826 4.238388 5.161502 0.000000 4.600220 2.605924 8.493987 2.156945 3.394653 4.860780 2.728798 6.328997 4.170220 1.095011 3.920566 2.172293 3.429951 7.155870 7.150155 8.527621 9.086673 4.873584 0.000000 2.551179 5.768165 5.650594 3.441412 2.167208 3.943958 4.669910 4.681284 4.769450 3.912965 1.087571 3.431976 2.174764 5.972638 4.519591 6.884766 6.711422 5.839097 5.007800 0.000000 5.245375 4.968869 9.239265 3.414782 3.852544 6.079910 4.679059 7.449146 5.883565 2.153987 3.413472 1.089035 2.162586 8.523355 7.909873 9.798336 10.080947 6.814207 2.505766 4.326487 0.000000 4.503279 6.151698 8.092105 3.904366 3.387915 5.744698 5.388914 6.822285 6.108108 3.412349 2.151891 2.164787 1.091710 8.062444 6.884439 9.138935 9.115251 7.183624 4.326441 2.510066 2.481860 0.000000 3.969261 4.852073 3.906124 5.129033 4.993837 2.728600 4.221904 2.172578 2.852508 6.477958 6.220141 7.457818 7.344749 1.092183 3.421227 2.164629 3.409219 2.435378 6.880804 6.431161 8.482813 8.309462 0.000000 2.454057 6.127380 2.092870 4.762805 3.677819 2.745462 4.974120 2.191654 4.008972 5.984943 4.143096 6.285709 5.494584 3.429598 1.099550 3.859314 3.311244 4.625871 6.872956 3.749855 7.343053 6.124910 4.346638 0.000000 5.666023 7.302649 3.402691 7.369445 6.939676 4.658601 6.609953 3.409759 5.165510 8.762037 7.975467 9.604424 9.253974 2.164070 3.848280 1.088598 2.170140 4.770177 9.270101 7.897929 10.670200 10.111717 2.504640 4.947070 0.000000 5.890089 8.614053 2.087720 8.085790 7.284153 5.322981 7.690864 3.855722 6.267836 9.470810 8.008577 10.046289 9.388800 3.419095 3.302972 2.188034 1.097625 6.196962 10.182084 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0.50841 0.22548 0.50983 0.21139 0.51306 0.21652 0.51760 0.24176 0.51665 0.24295 0.51569 0.22551 0.51160 0.21831 0.51539 0.24400 0.51472 0.23657 0.4986 1.6573 -0.6938 1.8646 -81.6747 -104.8796 -99.5265 -17.6039 -11.9139 -0.4163 13.6855 -9.5194 -4.1662 -17.6039 -11.9139 -0.4163 -6.7063 26.1772 13.8431 0.3430 -4.5748 -22.9154 6.2938 -8.7715 16.6280 -0.5738 -4162.0795 -1115.3218 -308.2152 -194.1730 -133.3937 -205.7094 -192.1417 47.7723 -175.9549 -1040.5055 -927.9296 -233.7406 -56.4264 -47.1384 -48.0438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182854 0.000000 4.100411 7.400944 0.000000 2.470259 2.428870 6.452444 0.000000 1.410764 3.694337 5.501106 1.418622 0.000000 1.403129 3.663900 3.797069 2.843193 2.429211 0.000000 2.907078 1.275891 6.291063 1.488929 2.519797 2.501037 0.000000 2.387156 4.960557 2.460410 4.311368 3.709867 1.477067 3.898434 0.000000 2.424693 2.408145 5.002316 2.485579 2.811507 1.378923 1.465860 2.553996 0.000000 3.744564 2.925767 7.808953 1.419279 2.436068 4.261122 2.538896 5.725349 3.812665 0.000000 2.395929 4.900812 6.148711 2.476256 1.410849 3.688431 3.829812 4.775859 4.219856 2.841823 0.000000 4.214272 4.328726 8.286451 2.451933 2.804457 5.082839 3.824493 6.469592 4.935014 1.405011 2.458146 0.000000 3.685603 5.142266 7.551090 2.836829 2.421900 4.849634 4.325511 6.068078 5.094472 2.448944 1.407452 1.422474 0.000000 3.716486 5.342437 2.841912 5.286238 4.940397 2.531754 4.521609 1.421573 3.058885 6.697511 6.108820 7.602323 7.346543 0.000000 2.742547 6.177202 1.363021 5.096490 4.145803 2.524779 5.016595 1.425306 3.818505 6.446811 4.866004 6.938283 6.256695 2.432649 0.000000 4.820357 6.740643 2.444960 6.627292 6.143683 3.808605 5.923778 2.441664 4.460844 8.045157 7.196038 8.879502 8.503672 1.407728 2.767031 0.000000 4.932079 7.617957 1.366114 7.084719 6.335640 4.263873 6.646055 2.787659 5.231484 8.490616 7.170646 9.138182 8.550163 2.431211 2.333031 1.415321 0.000000 3.413624 2.648909 5.218942 3.472971 3.903731 2.147255 2.186857 2.823440 1.092365 4.705765 5.311786 5.918266 6.166183 2.789224 4.221364 4.151390 5.163733 0.000000 4.619354 2.591961 8.590299 2.155029 3.416224 4.893284 2.719740 6.369286 4.159890 1.094979 3.936331 2.192746 3.456083 7.183799 7.239695 8.571863 9.156655 4.874479 0.000000 2.593891 5.841855 5.735453 3.457277 2.170538 3.994987 4.690100 4.797771 4.813342 3.935320 1.093739 3.460784 2.191953 6.195980 4.566810 7.121850 6.884730 5.882251 5.029565 0.000000 5.308694 5.006242 9.375948 3.444536 3.899094 6.156747 4.708898 7.556805 5.923522 2.172481 3.445079 1.094667 2.183679 8.667862 8.029972 9.959258 10.232605 6.861454 2.537605 4.363455 0.000000 4.560784 6.218478 8.205080 3.931924 3.416170 5.814373 5.420608 6.942832 6.156813 3.439359 2.167010 2.185873 1.095102 8.268273 6.970229 9.361106 9.290729 7.236203 4.364434 2.524216 2.512858 0.000000 4.130549 4.784021 3.936097 5.208750 5.157133 2.776300 4.184714 2.193446 2.778420 6.568477 6.449344 7.624205 7.569745 1.094354 3.438284 2.171426 3.426517 2.159869 6.897239 6.705043 8.646417 8.560678 0.000000 2.387332 6.319578 2.089129 4.841655 3.678497 2.749704 5.081174 2.187950 4.119091 6.086377 4.125729 6.373853 5.528739 3.431976 1.093278 3.859897 3.306943 4.748321 6.985427 3.664916 7.446145 6.137509 4.358966 0.000000 5.819902 7.286367 3.423268 7.460471 7.098786 4.708084 6.609433 3.442215 5.154060 8.866676 8.208819 9.782268 9.487333 2.181624 3.860400 1.094039 2.181417 4.645578 9.307720 8.180659 10.848414 10.374498 2.514746 4.952853 0.000000 5.981606 8.692864 2.091537 8.173886 7.390437 5.358323 7.737668 3.882732 6.315929 9.576501 8.164650 10.194781 9.557113 3.434164 3.307098 2.191648 1.095636 6.198795 10.251299 7.804954 11.289382 10.255914 4.346946 4.174211 2.531083 0.000000 1.1299523 0.2675132 0.2166865 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6490 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.62D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.871365117425 -742.331756378425 0.539608739000 -742.856864749718 -0.525108371294 -743.086325131235 -0.229460381516 -743.099502245447 -0.013177114212 -743.110350882404 -0.010848636957 -743.110840481893 -0.000489599489 -743.111056178379 -0.000215696486 -743.111105753949 -0.000049575570 -743.111119370389 -0.000013616439 -743.111122710394 -0.000003340006 -743.111139204597 -0.000016494203 -743.111139198707 0.000000005890 -743.111139388808 -0.000000190101 -743.111139459677 -0.000000070869 -743.111139493261 -0.000000033584 -743.111139494085 -0.000000000824 -743.111139494160 -0.000000000074 -743.111139494165 -0.000000000005 -743.111139494 19 7.402800936874e+02 -3.858524796214e+03 1.311488760593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96175220e-01 6.52044689e-01 -2.72945054e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000682790 -0.002016092 0.000164317 -0.035925133 -0.074971812 -0.020720488 0.003731504 0.007567612 0.006869838 -0.000279740 -0.004653463 -0.001434920 0.002960260 0.013725540 0.004684201 0.018031986 0.024698029 0.006145543 0.033641342 0.066252347 0.017890051 -0.005746028 -0.004974741 -0.000231104 -0.012089806 -0.023834134 -0.007198920 -0.004965925 -0.009027106 -0.002468739 0.001371480 0.000034807 -0.000255123 -0.010663264 -0.001391688 -0.000058582 -0.006900657 0.011130301 0.003402213 -0.001488852 -0.007155521 -0.004044154 -0.001613357 0.003857007 0.003249704 0.008610402 -0.002498629 -0.003456863 0.005668797 0.003027962 0.002309260 0.004063607 0.000580425 0.000499762 0.001312434 -0.000647897 -0.000198835 0.002801679 0.002548757 0.000637934 -0.003978933 -0.000099087 0.000081789 -0.001149454 0.002174018 0.000652092 -0.001003469 -0.000846382 -0.001594972 0.002421814 -0.002058827 -0.002252368 0.003075073 -0.001077659 -0.002144380 -0.001202973 -0.000343768 -0.000527257 0.074971812 0.014361213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.120702739417 -743.120738792326 -0.000036052909 -743.120738987213 -0.000000194887 -743.120739021590 -0.000000034377 -743.120739141064 -0.000000119475 -743.120739146449 -0.000000005385 -743.120739146733 -0.000000000284 -743.120739146809 -0.000000000076 -743.120739146813 -0.000000000003 -743.120739147 9 7.395504001427e+02 -3.834371250467e+03 1.299831860649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85936 0.94541 0.90563 1.02781 1.17910 1.23901 0.20970 0.35474 0.43715 1.13254 0.85915 0.97511 0.86834 1.28866 1.07104 1.00183 0.42231 0.27182 0.35336 1.15982 0.83028 0.89524 0.74819 0.94542 1.06516 0.89753 -0.08923 0.27028 0.27060 1.17431 0.81383 0.75179 0.45511 0.92798 0.88544 0.81336 -0.09254 -0.11003 0.18939 1.17443 0.81374 0.77306 0.34895 0.73559 0.95634 0.84465 0.05299 -0.03750 0.16010 1.17448 0.81370 0.77702 0.36428 0.88259 0.83157 0.80167 -0.09324 -0.00907 0.18359 1.17452 0.81386 0.78271 0.30931 0.91604 0.85321 0.73924 0.05145 0.06461 0.16106 1.17432 0.81388 0.75369 0.44590 0.89522 0.89464 0.82871 -0.13515 -0.08578 0.10424 1.17429 0.81398 0.74449 0.56416 0.92160 0.91115 0.81347 0.09680 0.12853 0.24983 1.17439 0.81401 0.75562 0.56545 0.91448 0.93081 0.76263 0.08530 0.14878 0.20151 1.17434 0.81407 0.75044 0.54491 0.92566 0.90791 0.79810 0.04103 0.16939 0.22808 1.17440 0.81414 0.75382 0.54101 0.94593 0.88664 0.77598 0.15745 -0.00716 0.20386 1.17444 0.81413 0.75863 0.53863 0.91709 0.91204 0.76650 0.00898 0.09780 0.21788 1.17440 0.81401 0.75654 0.55123 0.92470 0.88789 0.79377 -0.00128 0.18498 0.20268 1.17441 0.81400 0.76334 0.55890 0.89584 0.88815 0.79712 0.14937 0.19647 0.20699 1.17439 0.81410 0.75606 0.51927 0.92935 0.88230 0.80244 0.04858 0.07624 0.19062 1.17445 0.81416 0.77085 0.50961 0.94133 0.85497 0.77632 0.13793 0.16375 0.19307 0.50910 0.24172 0.50876 0.20914 0.51045 0.22582 0.51461 0.24662 0.51452 0.24652 0.51565 0.24139 0.51369 0.20802 0.51271 0.24909 0.51527 0.23527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C H H H H H H H H H -0.290215 -0.244171 0.006715 0.191372 0.177645 0.273414 0.133984 0.310343 -0.418313 -0.352972 -0.353934 -0.246084 -0.206113 -0.288916 -0.444604 -0.193352 -0.336449 0.249181 0.282094 0.263728 0.238769 0.238964 0.242957 0.278292 0.238199 0.249464 0.00000 2.68719692e-01 5.98105019e-01 6.78813992e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6830 1.5202 0.1725 1.6755 -79.6735 -105.4593 -101.2274 -20.2741 -11.1864 -0.6218 15.7799 -10.0059 -5.7740 -20.2741 -11.1864 -0.6218 -2.8937 14.9296 26.3566 0.3828 -16.3101 -6.5961 6.0048 -4.4024 23.4983 1.6694 -4237.2897 -1140.2778 -313.7349 -248.2677 -87.4006 -219.2379 -222.7585 79.5063 -212.0860 -1081.2276 -960.1147 -238.2637 -50.7332 -58.1770 -49.4410 0 -743.1207391 7.618E-9 4.948E-6 11.7319934,-7.4391593,-4.292834,-15.0732743,-8.316823,-0.4623064 C01 [X(C14H9N1O2)] 0.2687197 0.598105 0.0678814 @ 0.000013128 0.000009995 -0.000003234 -0.000002566 0.000000895 -0.000003329 -0.000004236 -0.000002103 0.000004801 0.000006216 0.000001453 -0.000002945 -0.000014445 -0.000005187 -0.000003691 -0.000011238 -0.000007622 0.000010703 0.000005847 0.000002891 0.000000865 0.000010541 -0.000003197 0.000001168 -0.000004817 -0.000007640 -0.000002298 -0.000007140 0.000003081 0.000000618 0.000002608 0.000003592 0.000000845 0.000003090 -0.000002831 -0.000004699 0.000002053 -0.000000675 0.000001136 -0.000003710 0.000003817 -0.000003460 -0.000001699 0.000006995 -0.000009530 0.000000565 0.000002249 0.000002691 0.000001796 -0.000008360 0.000009356 0.000008339 0.000006078 -0.000003353 0.000001024 0.000000000 -0.000003455 -0.000000398 -0.000000631 0.000000253 -0.000000331 0.000000393 -0.000002922 -0.000000430 -0.000000144 -0.000001120 -0.000003751 -0.000003236 0.000003529 -0.000000280 -0.000001859 0.000006464 0.000000740 0.000000504 0.000000980 -0.000000908 0.000001544 0.000000626 214.1552999999999 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000241786 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28302.inp" -scrdir="/scratch/" chk=000241786-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 000241786 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000032 0.110800 0.033789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.752647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.8682613800 188 444 188 58 58 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182854 0.000000 4.100411 7.400943 0.000000 2.470260 2.428870 6.452444 0.000000 1.410764 3.694336 5.501106 1.418622 0.000000 1.403129 3.663900 3.797069 2.843194 2.429211 0.000000 2.907078 1.275891 6.291062 1.488929 2.519797 2.501036 0.000000 2.387156 4.960557 2.460409 4.311369 3.709867 1.477067 3.898434 0.000000 2.424694 2.408144 5.002316 2.485580 2.811507 1.378923 1.465860 2.553997 0.000000 3.744564 2.925767 7.808952 1.419278 2.436068 4.261121 2.538896 5.725349 3.812665 0.000000 2.395929 4.900811 6.148711 2.476256 1.410849 3.688431 3.829812 4.775859 4.219856 2.841823 0.000000 4.214273 4.328726 8.286451 2.451933 2.804457 5.082840 3.824493 6.469593 4.935015 1.405011 2.458146 0.000000 3.685603 5.142267 7.551089 2.836829 2.421901 4.849634 4.325511 6.068078 5.094472 2.448944 1.407452 1.422475 0.000000 3.716487 5.342436 2.841912 5.286239 4.940397 2.531755 4.521609 1.421573 3.058886 6.697510 6.108820 7.602323 7.346543 0.000000 2.742547 6.177202 1.363021 5.096490 4.145803 2.524779 5.016594 1.425306 3.818505 6.446811 4.866004 6.938283 6.256695 2.432649 0.000000 4.820357 6.740643 2.444959 6.627292 6.143682 3.808605 5.923777 2.441663 4.460844 8.045157 7.196038 8.879502 8.503671 1.407728 2.767031 0.000000 4.932079 7.617957 1.366115 7.084720 6.335640 4.263873 6.646055 2.787659 5.231484 8.490616 7.170647 9.138182 8.550163 2.431211 2.333032 1.415321 0.000000 3.413624 2.648909 5.218941 3.472971 3.903731 2.147255 2.186857 2.823440 1.092364 4.705764 5.311785 5.918266 6.166183 2.789224 4.221363 4.151390 5.163732 0.000000 4.619354 2.591961 8.590298 2.155028 3.416224 4.893284 2.719740 6.369286 4.159889 1.094978 3.936330 2.192746 3.456083 7.183799 7.239694 8.571863 9.156655 4.874479 0.000000 2.593891 5.841855 5.735453 3.457277 2.170538 3.994986 4.690100 4.797771 4.813343 3.935320 1.093739 3.460784 2.191952 6.195980 4.566810 7.121850 6.884731 5.882250 5.029564 0.000000 5.308695 5.006243 9.375947 3.444535 3.899094 6.156747 4.708899 7.556806 5.923522 2.172481 3.445079 1.094666 2.183679 8.667862 8.029972 9.959257 10.232605 6.861454 2.537605 4.363455 0.000000 4.560783 6.218478 8.205079 3.931923 3.416170 5.814372 5.420608 6.942832 6.156813 3.439359 2.167009 2.185873 1.095102 8.268273 6.970228 9.361105 9.290729 7.236203 4.364434 2.524215 2.512858 0.000000 4.130550 4.784021 3.936096 5.208751 5.157134 2.776301 4.184714 2.193447 2.778420 6.568477 6.449344 7.624206 7.569746 1.094355 3.438284 2.171425 3.426516 2.159870 6.897239 6.705044 8.646417 8.560678 0.000000 2.387331 6.319577 2.089130 4.841655 3.678497 2.749704 5.081173 2.187949 4.119091 6.086376 4.125729 6.373853 5.528739 3.431977 1.093278 3.859897 3.306944 4.748320 6.985426 3.664916 7.446144 6.137508 4.358967 0.000000 5.819902 7.286367 3.423267 7.460472 7.098785 4.708085 6.609432 3.442215 5.154060 8.866676 8.208819 9.782268 9.487333 2.181624 3.860400 1.094040 2.181417 4.645578 9.307720 8.180659 10.848414 10.374498 2.514746 4.952853 0.000000 5.981605 8.692863 2.091537 8.173886 7.390436 5.358323 7.737667 3.882731 6.315929 9.576500 8.164650 10.194781 9.557113 3.434163 3.307098 2.191648 1.095635 6.198795 10.251298 7.804954 11.289381 10.255913 4.346946 4.174211 2.531083 0.000000 C14H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,13,16,14,10,11,17,9,15,8,4,7,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s1;s2s4;s6;s6s7;s4;s5;s10;s11s12;s8;s3s8;s14;s3s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1299523 0.2675132 0.2166865 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= 7260 NPrTT= 38059 LenC2= 6490 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.62D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.880295187520 -742.834198828689 0.046096358831 -742.807070554657 0.027128274032 -742.859424883254 -0.052354328597 -743.094829206795 -0.235404323540 -743.111343256078 -0.016514049283 -743.118454936988 -0.007111680910 -743.120368738186 -0.001913801198 -743.120663523332 -0.000294785146 -743.120739098102 -0.000075574771 -743.120741234391 -0.000002136289 -743.120732334047 0.000008900344 -743.120732036534 0.000000297513 -743.120732492791 -0.000000456257 -743.120732615020 -0.000000122229 -743.120732659856 -0.000000044836 -743.120732663001 -0.000000003145 -743.120732663098 -0.000000000097 -743.120732663115 -0.000000000016 -743.120732663133 -0.000000000018 -743.120732663 20 7.395503814674e+02 -3.834371182541e+03 1.299831807031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.31D-15 1.23D-09 XBig12= 6.85D+02 1.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.31D-15 1.23D-09 XBig12= 1.65D+02 2.00D+00. 78 vectors produced by pass 2 Test12= 9.31D-15 1.23D-09 XBig12= 1.05D+00 9.74D-02. 78 vectors produced by pass 3 Test12= 9.31D-15 1.23D-09 XBig12= 6.85D-04 2.87D-03. 69 vectors produced by pass 4 Test12= 9.31D-15 1.23D-09 XBig12= 1.08D-07 3.68D-05. 17 vectors produced by pass 5 Test12= 9.31D-15 1.23D-09 XBig12= 8.47D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.23D-09 XBig12= 1.57D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.631 -3.104 180.352 1.304 1.421 62.709 496.683 -63.568 474.960 4.399 3.078 94.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1413.200S 2018-01-19T04:21:55.000+01:00 -18.85071 -18.74316 -14.01734 -10.01237 -9.99834 -9.99027 -9.95603 -9.95541 -9.95510 -9.94778 -9.93788 -9.93714 -9.93463 -9.93252 -9.92847 -9.92688 -9.92642 -1.03558 -0.93623 -0.88387 -0.80779 -0.77839 -0.74140 -0.72711 -0.70301 -0.69902 -0.62844 -0.60944 -0.58462 -0.57663 -0.55467 -0.51471 -0.49939 -0.49242 -0.46166 -0.45043 -0.44030 -0.43213 -0.42808 -0.40951 -0.40735 -0.39286 -0.37763 -0.37690 -0.36194 -0.35357 -0.35288 -0.34841 -0.33825 -0.33786 -0.31410 -0.29314 -0.27187 -0.24789 -0.24276 -0.22334 -0.21784 -0.20199 -0.11646 -0.08375 -0.07343 -0.05524 -0.03272 0.02197 0.03598 0.07293 0.07618 0.09134 0.10582 0.11087 0.11828 0.11968 0.12329 0.13199 0.14188 0.15097 0.16447 0.17148 0.17887 0.18802 0.19520 0.21123 0.21616 0.22704 0.23415 0.23614 0.24587 0.25303 0.26409 0.26859 0.27335 0.27784 0.28612 0.29770 0.29983 0.30403 0.32099 0.32270 0.32585 0.33751 0.34161 0.34345 0.34541 0.34869 0.36331 0.36906 0.37373 0.37516 0.37880 0.39004 0.39720 0.40662 0.40885 0.41617 0.42424 0.42951 0.43588 0.46201 0.46767 0.47722 0.49416 0.51291 0.51682 0.52578 0.54965 0.56889 0.58000 0.58900 0.60635 0.61366 0.61519 0.62122 0.64047 0.64431 0.66699 0.68320 0.71332 0.75582 0.76562 0.79763 0.81166 0.82516 0.85040 0.85722 0.88519 0.89658 0.90623 0.92384 0.94216 0.94643 0.95879 0.96474 0.99320 1.01855 1.05200 1.07306 1.10220 1.11713 1.13980 1.14621 1.19212 1.19929 1.24564 1.28923 1.30575 1.31133 1.40989 1.45862 1.47213 1.68105 1.73652 22.23546 22.40213 22.44867 22.48401 22.54087 22.55247 22.55828 22.59449 22.64473 22.65632 22.66939 22.69252 22.73634 22.75763 31.50026 41.50696 41.56284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C H H H H H H H H H -0.290194 -0.244166 0.006703 0.191451 0.177692 0.273313 0.133972 0.310228 -0.418239 -0.353071 -0.353891 -0.246079 -0.206137 -0.288802 -0.444620 -0.193383 -0.336429 0.249176 0.282099 0.263715 0.238770 0.238976 0.242930 0.278312 0.238208 0.249465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.290194 -0.244166 0.006703 0.191451 0.177692 0.273313 0.133972 0.310228 -0.169063 -0.070972 -0.090176 -0.007309 0.032840 -0.045871 -0.166308 0.044825 -0.086963 0.00000 2.83585533e-01 -5.71322908e-01 1.66883092e-01 2.74631149e+02 -3.10414208e+00 1.80352380e+02 1.30385678e+00 1.42056463e+00 6.27093417e+01 -7.8975 -5.7817 -2.8395 -0.0008 -0.0003 0.0006 15.7239 57.8643 104.7615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1079 57.8564 104.7600 120.6141 154.8518 192.3412 258.4145 272.6416 280.9919 336.9136 379.7097 420.4012 452.1096 486.7693 494.7716 519.3023 568.7777 588.7931 612.5677 648.5253 664.9379 681.4279 712.6748 733.8791 759.0448 783.6059 819.6564 828.9367 869.9882 872.2939 886.0370 929.2934 955.0420 973.3847 981.4448 989.7099 1002.6129 1009.0905 1024.4097 1041.7883 1076.0336 1117.6029 1129.8521 1163.5180 1199.5399 1202.4660 1243.2652 1257.1237 1287.9095 1306.4298 1328.0628 1343.3151 1399.7996 1405.5467 1446.6019 1459.3293 1463.1387 1544.6315 1556.3703 1571.7689 1588.3151 1613.6484 1622.5884 3138.7215 3141.1420 3150.4200 3153.3394 3166.1591 3167.4315 3174.7608 3177.1050 3181.9961 4.6385 5.7319 5.6097 5.7684 4.6696 4.6437 7.0523 5.4659 6.3082 6.7788 2.9937 3.6639 4.4186 9.1400 7.4246 3.6424 8.7571 6.0879 7.6999 6.2779 3.0342 7.0027 1.8851 5.7641 2.5608 1.4228 1.8074 5.0953 1.5661 7.6644 1.5382 1.3660 1.5093 1.3694 5.6198 1.4073 1.3332 4.1914 2.3152 2.2938 3.6707 1.6485 1.6932 1.2208 2.4462 1.3405 2.0161 1.5923 2.3258 5.9543 2.3752 1.7153 9.4785 2.2014 2.5766 2.3962 2.4388 5.9743 8.1249 7.3049 5.9400 7.3770 7.3958 1.0881 1.0862 1.0916 1.0902 1.0955 1.0923 1.0997 1.1002 1.0918 0.0006 0.0113 0.0363 0.0494 0.0660 0.1012 0.2775 0.2394 0.2935 0.4534 0.2543 0.3815 0.5321 1.2760 1.0709 0.5787 1.6692 1.2435 1.7023 1.5557 0.7904 1.9158 0.5641 1.8291 0.8693 0.5148 0.7154 2.0628 0.6984 3.4360 0.7115 0.6950 0.8111 0.7645 3.1893 0.8122 0.7896 2.5146 1.4315 1.4668 2.5041 1.2131 1.2735 0.9737 2.0738 1.1419 1.8361 1.4826 2.2730 5.9876 2.4682 1.8236 10.9427 2.5624 3.1769 3.0066 3.0761 8.3982 11.5956 10.6326 8.8290 11.3174 11.4724 6.3159 6.3143 6.3834 6.3870 6.4706 6.4566 6.5304 6.5429 6.5133 3.8510 0.2815 1.7009 4.0736 1.5480 1.1404 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