Gaussian 09 GINC-KIMIK2080 CBGUSER 000035701 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2991.inp" -scrdir="/scratch/" chk=000035701.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035701 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 16 2 3 7 4 8 6 10 5 11 9 13 14 17 18 9 19 12 20 21 12 22 15 23 24 16 25 26 27 28 16 29 30 1.4195 1.4056 1.397 1.4397 1.4174 1.4993 1.3914 1.4194 1.4176 1.3972 1.4053 1.5236 1.0943 1.0991 1.3912 1.0852 1.3976 1.087 1.0886 1.3863 1.0866 1.3976 1.087 1.0861 1.3914 1.0886 1.0954 1.0946 1.095 1.3862 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 5 4 4 9 3 3 3 14 14 17 1 1 9 2 2 12 5 5 7 3 3 12 4 4 15 8 8 10 5 5 16 6 6 6 26 26 27 11 11 16 13 13 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 7 7 4 8 8 6 10 10 5 11 11 9 13 13 14 17 18 17 18 18 9 19 19 12 20 20 7 21 21 12 22 22 15 23 23 10 24 24 16 25 25 26 27 28 27 28 28 16 29 29 15 30 30 120.5921 119.9357 119.4722 119.2031 116.658 124.1389 122.3167 121.0236 116.6596 119.1939 124.15 116.6561 119.94 120.5977 119.4623 112.0848 112.7766 109.0275 111.1694 107.9711 103.3165 120.8651 123.2496 115.8759 122.174 121.1108 116.7153 120.8623 120.6521 118.4852 119.5626 121.2652 119.1719 122.1688 121.1186 116.7127 119.9897 119.8986 120.1117 121.0251 120.5394 118.4355 111.3464 110.1356 111.4713 107.935 107.8312 107.9809 119.9864 119.9099 120.1037 119.5659 120.1716 120.2625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 4 4 1 1 1 10 10 10 1 1 6 6 2 2 11 11 2 2 5 5 4 4 13 13 4 4 9 9 3 3 3 17 17 17 18 18 18 1 1 19 19 2 2 20 20 3 3 22 22 4 4 23 23 5 5 25 25 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 6 6 10 10 10 10 5 5 5 5 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 4 8 4 8 6 10 6 10 9 19 9 19 5 11 5 11 12 20 12 20 14 17 18 14 17 18 12 22 12 22 9 13 9 13 15 23 15 23 7 21 7 21 16 25 16 25 26 27 28 26 27 28 26 27 28 5 21 5 21 10 24 10 24 8 24 8 24 16 29 16 29 15 30 15 30 13 30 13 30 -179.9906 -0.0006 0.0174 -179.9926 179.9861 -0.002 -0.0219 179.9901 -0.0078 -178.8475 -179.9999 1.1603 -0.013 179.9978 179.9978 0.0086 0.0132 -179.9855 -179.9974 0.004 -89.9832 36.3903 150.5355 90.0053 -143.6211 -29.476 -0.0078 179.7892 -179.9965 -0.1994 -0.001 -179.9807 179.9891 0.0094 179.9922 -0.012 0.0027 179.9985 0.0108 179.7623 179.9908 -0.2578 -0.0192 179.9953 -179.999 0.0155 -58.6825 -178.381 61.7821 174.0773 54.3788 -65.4581 61.4162 -58.2823 -178.1192 -0.0065 -179.7632 178.915 -0.8417 -0.0233 -179.9529 179.9754 0.0459 0.0201 179.9495 -179.7812 0.1482 -0.0054 179.9942 179.9986 -0.0018 0.0163 -179.9909 -179.9978 -0.0051 -0.0041 -179.9968 179.9963 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7185 LenP2D= 24424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00502 0.01523 0.01613 0.01778 0.01832 0.01880 0.01952 0.01968 0.02003 0.02026 0.02046 0.02064 0.02109 0.02145 0.02153 0.02179 0.02188 0.02194 0.02201 0.02233 0.02240 0.02302 0.04309 0.05425 0.05562 0.05632 0.09481 0.12889 0.13653 0.15903 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16089 0.16115 0.16208 0.21758 0.21995 0.22099 0.22407 0.22774 0.23487 0.24366 0.24806 0.24851 0.25067 0.27382 0.30379 0.32942 0.33817 0.34201 0.34283 0.34299 0.34562 0.34980 0.34996 0.35161 0.35211 0.35262 0.35268 0.35307 0.35424 0.35594 0.37515 0.39215 0.40005 0.40673 0.41929 0.43068 0.43720 0.44640 0.45181 0.45454 0.45603 0.45968 0.46251 0.47129 0.47395 0.50516 RFO step: Lambda=-3.68844587D-07. 1 2 3 0.00182080 0.00000160 0.00000000 0.00000119 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.73262 2.72737 2.73829 2.77461 2.69912 2.88095 2.65490 2.72483 2.70248 2.72918 2.70144 2.93638 2.09125 2.08986 2.60987 2.06736 2.64445 2.06668 2.07229 2.68575 2.07258 2.64885 2.06746 2.07037 2.64402 2.07237 2.08759 2.08927 2.08729 2.69216 2.07042 2.06996 2.09688 2.07324 2.11306 2.08799 2.06919 2.12601 2.12646 2.07597 2.08044 2.08242 2.14547 2.05529 2.08449 2.09360 2.10509 1.97068 1.93491 1.89849 1.90820 1.89515 1.85218 2.12234 2.07723 2.08361 2.11062 2.09885 2.07371 2.11588 2.06505 2.10225 2.11502 2.08204 2.08613 2.12029 2.09540 2.06750 2.09868 2.09459 2.08991 2.11098 2.07151 2.10069 1.93006 1.93393 1.94471 1.88812 1.87661 1.88830 2.10138 2.09119 2.09061 2.08482 2.10324 2.09512 3.13920 -0.00105 0.00119 -3.13906 3.10920 -0.00509 -0.03606 3.13283 -0.00100 3.13485 -3.13897 -0.00312 0.00105 -3.13959 3.14125 0.00061 0.00441 -3.13853 -3.13581 0.00444 -1.37112 0.77689 2.80711 1.74311 -2.39207 -0.36185 0.00808 -3.13338 -3.10695 0.03478 -0.00349 3.14148 3.13721 -0.00101 -3.14121 0.00083 0.00132 -3.13983 0.00377 -3.13638 -3.14122 0.00181 -0.00001 3.14125 -3.13818 0.00307 -1.03644 -3.12999 1.04969 3.08397 0.99042 -1.11308 1.07042 -1.02312 -3.12662 -0.00150 3.13862 -3.13733 0.00279 -0.00159 3.13728 3.14133 -0.00298 -0.00484 3.13946 3.13662 -0.00226 -0.00061 3.14134 3.14055 -0.00069 0.00075 -3.14130 -3.14050 0.00064 -0.00045 3.14159 3.14079 -0.00036 0.00014 0.00005 -0.00010 -0.00005 -0.00002 0.00000 0.00006 0.00014 -0.00003 -0.00007 0.00002 -0.00004 0.00007 0.00004 0.00010 0.00002 0.00002 0.00002 0.00001 0.00007 0.00001 0.00005 0.00002 0.00003 0.00006 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00011 -0.00032 -0.00009 0.00000 0.00000 0.00013 0.00023 0.00001 -0.00016 0.00005 -0.00015 0.00000 0.00016 0.00039 0.00001 0.00013 0.00000 -0.00004 0.00005 -0.00004 0.00014 -0.00001 0.00001 0.00015 -0.00002 -0.00001 0.00002 0.00000 -0.00008 0.00000 0.00002 0.00008 0.00012 -0.00021 -0.00002 -0.00019 0.00021 0.00013 0.00010 -0.00023 -0.00005 0.00012 -0.00007 0.00002 0.00000 -0.00002 0.00020 0.00019 -0.00001 0.00006 -0.00003 -0.00047 -0.00012 0.00072 -0.00061 0.00011 0.00016 -0.00027 0.00004 0.00044 -0.00049 -0.00014 0.00014 0.00000 0.00006 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0.00008 0.00006 0.00007 0.00004 -0.00001 0.00007 0.00006 0.00002 0.00003 0.00014 0.00009 0.00000 0.00005 0.00005 0.00004 -0.00012 -0.00023 0.00035 0.00009 0.00009 -0.00018 -0.00002 -0.00001 0.00004 0.00008 -0.00020 0.00013 -0.00016 -0.00014 0.00030 0.00007 -0.00015 -0.00008 0.00002 0.00006 0.00009 0.00017 -0.00001 -0.00016 0.00002 -0.00012 0.00010 0.00005 0.00005 -0.00010 0.00002 -0.00008 0.00006 -0.00002 -0.00012 0.00014 0.00000 -0.00009 0.00009 0.00004 -0.00007 0.00003 0.00033 -0.00001 -0.00025 -0.00002 -0.00006 0.00000 -0.00003 -0.00011 0.00014 0.00003 -0.00013 0.00010 0.00026 0.00064 0.00090 0.00127 -0.00011 -0.00058 -0.00076 -0.00123 -0.00042 -0.00074 0.00023 -0.00010 -0.00083 -0.00075 -0.00122 -0.00114 -0.00027 -0.00109 0.00012 -0.00071 -0.00008 -0.00011 -0.00014 0.00040 0.00036 0.00033 0.00014 0.00010 -0.00032 -0.00036 0.00028 0.00001 0.00020 -0.00007 0.00001 -0.00036 0.00009 -0.00028 0.00021 0.00048 0.00048 0.00075 0.00003 0.00001 -0.00024 -0.00026 -0.00066 -0.00085 -0.00067 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2.05535 2.08435 2.09346 2.10537 1.97095 1.93495 1.89841 1.90828 1.89517 1.85181 2.12240 2.07794 2.08283 2.11075 2.09889 2.07354 2.11597 2.06554 2.10167 2.11490 2.08210 2.08619 2.12033 2.09546 2.06740 2.09871 2.09427 2.09020 2.11102 2.07175 2.10041 1.93029 1.93397 1.94479 1.88800 1.87654 1.88814 2.10135 2.09093 2.09091 2.08487 2.10296 2.09536 3.13973 -0.00009 0.00241 -3.13742 3.10885 -0.00583 -0.03711 3.13140 -0.00154 3.13391 -3.13883 -0.00338 -0.00004 -3.14072 3.13972 -0.00096 0.00390 -3.13977 -3.13589 0.00363 -1.37354 0.77480 2.80454 1.74108 -2.39377 -0.36403 0.00814 -3.13347 -3.10726 0.03431 -0.00319 3.14144 3.13753 -0.00102 -3.14114 0.00050 0.00135 -3.14019 0.00416 -3.13566 -3.14049 0.00287 0.00000 3.14129 -3.13852 0.00278 -1.03733 -3.13089 1.04892 3.08278 0.98922 -1.11415 1.06962 -1.02394 -3.12731 -0.00177 3.13802 -3.13720 0.00259 -0.00174 3.13663 -3.14128 -0.00291 -0.00446 3.14035 3.13715 -0.00122 -0.00065 3.14115 3.14089 -0.00049 0.00073 -3.14130 -3.14056 0.00060 -0.00041 -3.14157 3.14097 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000031 0.007578 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.540052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 16 2 3 7 4 8 6 10 5 11 9 13 14 17 18 9 19 12 20 21 12 22 15 23 24 16 25 26 27 28 16 29 30 1.446 1.4433 1.449 1.4683 1.4283 1.5245 1.4049 1.4419 1.4301 1.4442 1.4295 1.5539 1.1066 1.1059 1.3811 1.094 1.3994 1.0936 1.0966 1.4212 1.0968 1.4017 1.0941 1.0956 1.3992 1.0967 1.1047 1.1056 1.1045 1.4246 1.0956 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 5 4 4 9 3 3 3 14 14 17 1 1 9 2 2 12 5 5 7 3 3 12 4 4 15 8 8 10 5 5 16 6 6 6 26 26 27 11 11 16 13 13 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 7 7 4 8 8 6 10 10 5 11 11 9 13 13 14 17 18 17 18 18 9 19 19 12 20 20 7 21 21 12 22 22 15 23 23 10 24 24 16 25 25 26 27 28 27 28 28 16 29 29 15 30 30 120.1421 118.7879 121.0696 119.6331 118.5556 121.8113 121.8373 118.9443 119.2002 119.3138 122.9267 117.7595 119.4325 119.9546 120.6126 112.9116 110.8623 108.7757 109.3319 108.5838 106.1224 121.6011 119.0163 119.3818 120.9293 120.2555 118.8151 121.2312 118.3185 120.4503 121.1817 119.2919 119.5264 121.4835 120.0573 118.4592 120.2453 120.0114 119.7432 120.9504 118.689 120.3606 110.5841 110.8061 111.4238 108.1814 107.5218 108.1918 120.4004 119.8165 119.7831 119.4516 120.5067 120.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 4 4 1 1 1 10 10 10 1 1 6 6 2 2 11 11 2 2 5 5 4 4 13 13 4 4 9 9 3 3 3 17 17 17 18 18 18 1 1 19 19 2 2 20 20 3 3 22 22 4 4 23 23 5 5 25 25 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 6 6 10 10 10 10 5 5 5 5 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 4 8 4 8 6 10 6 10 9 19 9 19 5 11 5 11 12 20 12 20 14 17 18 14 17 18 12 22 12 22 9 13 9 13 15 23 15 23 7 21 7 21 16 25 16 25 26 27 28 26 27 28 26 27 28 5 21 5 21 10 24 10 24 8 24 8 24 16 29 16 29 15 30 15 30 13 30 13 179.8628 -0.0602 0.0683 -179.8547 178.1442 -0.2917 -2.066 179.4981 -0.0573 179.6138 -179.8498 -0.1788 0.0602 -179.8855 179.9806 0.0349 0.2527 -179.8246 -179.6685 0.2541 -78.5593 44.5123 160.8356 99.8728 -137.0556 -20.7324 0.4628 -179.5297 -178.015 1.9925 -0.1997 179.9937 179.7488 -0.0579 -179.9778 0.0476 0.0757 -179.8989 0.216 -179.7014 -179.9787 0.1039 -0.0004 179.9805 -179.8047 0.1761 -59.3838 -179.3352 60.1431 176.6983 56.7469 -63.7748 61.3307 -58.6207 -179.1424 -0.0859 179.8297 -179.7558 0.1598 -0.091 179.7531 -180.0148 -0.1707 -0.2774 179.8781 179.7151 -0.1294 -0.0348 179.9856 179.9401 -0.0395 0.0429 -179.983 -179.9375 0.0365 -0.0258 -180.0 179.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419474 0.000000 1.405555 2.453823 0.000000 2.466179 1.439748 3.759585 0.000000 2.824636 2.465967 4.229916 1.419363 0.000000 2.544919 3.844054 1.499290 5.010872 5.171686 0.000000 1.397037 2.438405 2.420640 2.819473 2.425250 2.894865 0.000000 2.414368 1.417365 2.771295 2.524328 3.793268 4.269340 3.703219 0.000000 2.425141 2.819333 3.701184 2.438502 1.397200 4.285242 1.391200 4.234391 0.000000 2.434609 2.845209 1.391364 4.284384 5.104618 2.460842 3.700997 2.410746 4.859212 0.000000 3.793711 2.524622 4.976037 1.417552 2.414408 6.322912 4.234715 3.030936 3.703481 5.235784 0.000000 2.799727 2.464070 2.400187 3.802214 4.928355 3.745966 4.196433 1.397553 5.070754 1.386273 4.427926 0.000000 4.229694 3.759261 5.634697 2.453607 1.405340 6.533037 3.701001 4.975513 2.420472 6.487771 2.771243 6.211024 0.000000 3.372766 4.615237 2.507372 5.699007 5.771151 1.523595 3.538765 5.043380 4.829498 3.287910 6.997822 4.513631 7.073434 0.000000 4.928707 3.802452 6.211512 2.464220 2.799738 7.471914 5.070987 4.427971 4.196604 6.590318 1.397607 5.824438 2.400193 8.098993 0.000000 5.104648 4.284295 6.487981 2.845126 2.434509 7.562776 4.859216 5.235489 3.700992 7.126653 2.410649 6.590021 1.391444 8.132682 1.386153 0.000000 2.766161 4.150151 2.171601 5.116323 5.021493 1.094345 2.644852 4.823776 3.955418 3.327607 6.489788 4.509630 6.304731 2.173287 7.520242 7.442089 0.000000 3.383300 4.548260 2.128455 5.812383 6.094332 1.099084 3.886384 4.715960 5.268649 2.556579 7.057831 3.921463 7.468848 2.136038 8.268060 8.447606 1.720363 0.000000 2.189061 3.444042 2.702231 3.902437 3.376104 2.565477 1.085238 4.600689 2.104992 4.089836 5.315709 4.862693 4.525199 3.071646 6.104735 5.778579 2.036514 3.566766 0.000000 3.417552 2.186941 3.857045 2.799207 4.203381 5.353933 4.612998 1.087028 4.922388 3.371670 2.758522 2.121485 5.179236 6.091792 4.105345 5.145983 5.900208 5.765496 5.575915 0.000000 3.398497 3.907578 4.556411 3.431041 2.165180 4.874862 2.136584 5.321782 1.088576 5.804837 4.578240 6.120642 2.658951 5.299006 4.828391 4.047404 4.365655 5.870411 2.384123 6.003149 0.000000 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2.137188 3.660551 0.000000 3.469481 2.193222 3.946863 2.769933 4.200726 5.470080 4.680014 1.093638 4.959896 3.429397 2.672242 2.151649 5.167524 6.222078 4.017772 5.105391 5.987540 5.900005 5.630090 0.000000 3.466909 3.967095 4.671852 3.475404 2.188809 5.006951 2.155230 5.394846 1.096610 5.900957 4.645425 6.205708 2.705390 5.223589 4.894982 4.100623 4.553587 6.062529 2.473594 6.040552 0.000000 3.449018 3.946073 2.164351 5.414231 6.237987 2.711514 4.677536 3.433710 5.899922 1.096763 6.316246 2.181558 7.647936 3.591960 7.689139 8.282409 3.618350 2.341710 4.841960 4.324250 6.826111 0.000000 4.224662 2.790801 5.208627 2.193040 3.458604 6.679482 4.968077 2.679882 4.678163 5.106188 1.094053 4.022650 3.915601 7.329374 2.150189 3.433567 6.987900 7.320890 6.050172 1.989260 5.617286 6.113479 0.000000 3.935214 3.451994 3.447327 4.695052 5.948988 4.709868 5.384069 2.166166 6.206430 2.182941 5.047019 1.095592 7.177679 5.530500 6.434605 7.390595 5.489159 4.689090 6.002915 2.474504 7.284597 2.505289 4.463456 0.000000 4.933481 4.689505 6.352228 3.471421 2.179772 7.078074 4.083167 5.972835 2.706057 7.305770 3.918505 7.149733 1.096651 7.354695 3.438799 2.170568 6.762445 8.106592 4.766989 6.209274 2.450865 8.357523 5.012244 8.113582 0.000000 3.738799 4.810522 2.827082 5.965483 6.199718 2.200429 4.158117 5.093162 5.385037 3.333985 7.164845 4.479969 7.528226 1.104704 8.315729 8.481770 3.105784 2.528600 3.836495 6.089941 5.975758 3.303074 7.349132 5.165612 7.928557 0.000000 4.330655 5.674452 3.520583 6.706603 6.623359 2.203922 4.264915 6.229279 5.496320 4.399737 8.051973 5.704009 7.898027 1.105592 9.102401 9.039718 2.514876 2.514798 3.516128 7.296473 5.825937 4.344986 8.401619 6.488119 8.093956 1.790221 0.000000 3.134923 4.384393 2.845747 5.226067 5.070720 2.210957 2.928149 5.150605 4.022846 3.944233 6.557439 4.976543 6.299064 1.104547 7.522789 7.416275 2.568682 3.105876 2.409876 6.161754 4.412783 4.312086 6.998100 5.899688 6.520993 1.781887 1.790212 0.000000 5.965616 4.710256 7.210326 3.458854 3.930491 8.555370 6.204651 5.047013 5.374702 7.383757 2.166190 6.432118 3.429893 9.087099 1.095616 2.186447 8.671666 9.342460 7.275332 4.456697 5.973048 8.439879 2.467855 6.930081 4.343811 9.237098 10.110539 8.534117 0.000000 6.254308 5.432761 7.679265 3.964857 3.456316 8.738895 5.893929 6.323146 4.665394 8.280984 3.442162 7.693572 2.171063 9.121486 2.189041 1.095378 8.605846 9.686951 6.802736 6.114278 4.799689 9.377674 4.330288 8.447323 2.509507 9.498059 10.008516 8.365725 2.517223 0.000000 1.1198581 0.3674730 0.2846788 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7177 LenP2D= 24311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.007973820880 -617.110840257077 -0.102866436197 -617.257633469887 -0.146793212811 -617.254664355492 0.002969114395 -617.264768434569 -0.010104079077 -617.265398125229 -0.000629690660 -617.265404789972 -0.000006664743 -617.265410222317 -0.000005432345 -617.265260710326 0.000149511991 -617.265260750649 -0.000000040323 -617.265260931992 -0.000000181343 -617.265261086030 -0.000000154037 -617.265261099489 -0.000000013460 -617.265261099748 -0.000000000258 -617.265261099838 -0.000000000090 -617.265261099835 0.000000000003 -617.265261100 16 6.149809956310e+02 -3.414450972832e+03 1.191296728606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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. 1.73604265e-01 1.02749057e-01 -1.40560219e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007476079 -0.008564859 -0.000482473 0.004610709 -0.013869196 -0.001143699 0.024699558 -0.002368897 0.006860573 -0.009928199 -0.011363086 -0.001353546 -0.012725815 -0.001706405 -0.000585654 0.008680625 0.000234843 0.008823788 -0.030499733 0.038488311 -0.000226094 -0.005017443 -0.011092351 -0.001047369 0.036426279 0.018477398 0.003405658 0.008822667 0.005297482 0.000143965 -0.002027482 -0.010508273 -0.000947280 -0.016337778 -0.014853268 -0.003227115 -0.017754906 0.003543649 -0.000772423 0.002306145 0.007396088 -0.004837578 0.007504249 -0.022406589 -0.001342948 -0.009343380 0.022508863 0.001227775 -0.004841092 0.006835569 0.001061176 0.004085961 -0.004292216 0.001526888 0.007929319 -0.000039256 0.000864879 -0.006339548 -0.002360706 -0.000425727 -0.004284847 0.004101842 0.000093877 0.006849337 0.001665974 0.001263642 0.004576876 -0.005001854 -0.000113500 0.000741639 -0.006567072 -0.000299155 0.002166437 0.005959229 0.000617159 0.001559832 -0.004748837 -0.003155070 0.005602705 0.005513227 -0.000938614 -0.004655812 0.002562982 -0.004179948 -0.003759367 -0.005151053 -0.000614397 -0.006523016 0.002308459 -0.000196789 0.038488311 0.009860204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.279565797710 -617.279657554772 -0.000091757063 -617.279656397663 0.000001157109 -617.279657924685 -0.000001527021 -617.279608408585 0.000049516099 -617.279608670895 -0.000000262310 -617.279608549562 0.000000121333 -617.279608730136 -0.000000180574 -617.279608733833 -0.000000003697 -617.279608733975 -0.000000000142 -617.279608734024 -0.000000000049 -617.279608734009 0.000000000015 -617.279608734 12 6.139448869002e+02 -3.386086790799e+03 1.177721380072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917516 -9.916691 -9.914824 -9.914358 -9.912529 -9.906473 -9.905997 -9.905088 -9.904965 -9.904691 -9.904067 -9.903790 -9.901646 -9.900621 -9.900274 -9.885594 -0.800416 -0.771252 -0.731519 -0.718602 -0.691211 -0.671492 -0.650895 -0.642585 -0.574442 -0.566300 -0.558765 -0.542925 -0.506950 -0.477611 -0.466990 -0.448550 -0.425327 -0.422230 -0.397728 -0.387845 -0.382222 -0.376836 -0.367769 -0.361330 -0.359247 -0.350416 -0.341041 -0.327702 -0.318422 -0.309816 -0.308194 -0.298591 -0.286899 -0.278185 -0.276062 -0.250398 -0.232593 -0.200872 -0.189971 -0.068805 -0.061487 -0.028097 -0.002480 0.032919 0.082860 0.090399 0.095048 0.106608 0.111517 0.112502 0.130338 0.133558 0.134890 0.140402 0.150264 0.154700 0.157783 0.163843 0.169414 0.186073 0.190413 0.199115 0.211216 0.214002 0.222239 0.224401 0.234992 0.239813 0.249436 0.256867 0.262525 0.271710 0.278472 0.283131 0.292016 0.295744 0.306900 0.315271 0.326416 0.331194 0.333512 0.340714 0.345454 0.357525 0.363517 0.368980 0.371890 0.376320 0.380078 0.382131 0.388324 0.391784 0.397005 0.406075 0.411445 0.419997 0.422324 0.428287 0.438247 0.441674 0.452103 0.458110 0.472994 0.488919 0.507692 0.518085 0.520983 0.543348 0.555544 0.568102 0.577649 0.594494 0.604433 0.611316 0.620508 0.622855 0.652819 0.664751 0.670617 0.692870 0.715847 0.740673 0.790530 0.828169 0.840843 0.851349 0.883461 0.925497 0.931278 0.951443 0.961573 0.968886 0.992892 1.001402 1.015274 1.023344 1.025127 1.038399 1.087385 1.105541 1.116053 1.123371 1.141976 1.156268 1.176716 1.186813 1.214165 1.232792 1.254747 1.264582 1.296225 1.392657 1.403710 1.437696 1.466627 1.511081 22.268090 22.462546 22.508760 22.567209 22.582504 22.593956 22.611292 22.639089 22.660576 22.686071 22.695805 22.725024 22.762516 22.781187 22.786868 22.814829 15.953493 15.953242 15.953294 15.953444 15.954657 15.955361 15.955434 15.954323 15.954342 15.953481 15.955143 15.953697 15.953957 15.954424 15.957366 15.957580 1.469183 1.485450 1.524672 1.475186 1.568795 1.595720 1.652685 1.585164 1.426398 1.510072 1.451773 1.407105 1.439635 1.464736 1.083509 1.180624 1.160597 1.372536 1.240746 1.137393 1.255089 1.277501 1.292203 1.266977 1.166797 1.190485 1.193611 1.158815 1.365580 1.171398 1.201383 1.199297 1.460158 1.052008 1.485259 1.114199 1.163691 1.222536 1.230238 1.410060 1.381310 1.403257 1.494365 1.537132 1.446557 1.320320 1.221953 1.171826 1.092469 1.187723 1.120274 1.224898 1.126072 1.115834 1.175140 1.061521 1.818574 0.922818 1.243456 1.296460 1.206872 1.363129 1.329197 1.213863 1.114157 1.048404 1.090799 1.157819 1.461992 1.365991 1.289399 1.413161 1.283589 1.290722 1.417014 1.344879 1.731681 1.523290 1.573596 1.415006 1.414059 1.731048 1.769126 1.705941 1.689763 1.878936 1.809454 1.588523 1.801291 1.788955 2.237524 1.657173 1.724088 1.665085 2.099446 1.944727 1.988708 1.909433 1.898635 2.050704 2.212618 1.770411 2.177857 2.110432 1.632640 1.992500 1.565654 2.074412 1.902911 1.926526 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17434 0.81375 0.74870 0.50618 0.91598 0.91114 0.77904 -0.15906 -0.14183 0.21583 1.17434 0.81373 0.75002 0.47466 0.90858 0.92056 0.77379 -0.15433 -0.13047 0.21587 1.17441 0.81384 0.75514 0.41519 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0.6112 1.1424 1.4076 -33.2556 -13.3673 3.0749 -13.2597 -2.7811 0.0743 -1.6674 0.0136 1.6498 -0.5918 -3481.7430 -1178.3732 -198.2918 -54.1123 30.2059 -63.1621 26.6322 -9.6542 13.6491 -777.9749 -727.0841 -274.4376 12.7996 4.8087 -6.6283 0 -617.2796087 5.338E-9 6.434E-5 5.6067637,4.1869886,-9.7937523,0.4543996,0.8493173,1.0465365 C01 [X(C16H14)] 0.1663871 0.0932919 -0.0242481 @ 0.000037712 0.000221670 -0.000003277 -0.000164167 -0.000109281 -0.000021990 0.000018543 0.000026874 0.000000064 0.000054358 -0.000160730 -0.000018423 0.000023179 0.000230805 0.000056717 -0.000024422 -0.000012567 -0.000163506 0.000160862 -0.000193242 0.000014678 -0.000001638 0.000050049 -0.000000671 -0.000171478 -0.000059468 -0.000049681 0.000063019 -0.000012135 0.000038022 0.000071657 0.000019999 0.000014260 -0.000003593 -0.000015572 -0.000028307 0.000038420 0.000018871 -0.000011941 -0.000030830 -0.000055459 0.000096207 -0.000055396 0.000038559 0.000007987 -0.000024890 -0.000055794 -0.000009488 -0.000005786 0.000046742 0.000047618 0.000020215 -0.000016442 0.000033206 -0.000042214 0.000062033 0.000012648 -0.000013607 -0.000023776 0.000030597 0.000052623 0.000028761 0.000027266 0.000008749 0.000001689 -0.000022117 -0.000002302 -0.000016494 -0.000006903 -0.000031305 -0.000037276 0.000024734 -0.000022533 0.000005836 0.000000629 0.000021181 -0.000015376 -0.000048046 0.000024028 0.000029981 -0.000014809 0.000004841 -0.000003556 -0.000015557 0.000007593 -0.000034518 0.000001188 -0.000012820 0.000039816 0.000008894 192.17119999999994 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000035701 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20240.inp" -scrdir="/scratch/" chk=000035701-Freq.chk nprocshared=4 mem=3GB #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 000035701 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000075 0.011833 0.003197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.1409098942 188 440 188 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446040 0.000000 1.443262 2.503999 0.000000 2.519204 1.468259 3.842312 0.000000 2.889199 2.511563 4.332421 1.441916 0.000000 2.593947 3.914206 1.524532 5.112955 5.291053 0.000000 1.449041 2.491763 2.518199 2.869833 2.462012 2.996123 0.000000 2.470965 1.428311 2.853525 2.531156 3.830668 4.377156 3.789833 0.000000 2.470712 2.870543 3.785812 2.492289 1.444218 4.376776 1.381082 4.298242 0.000000 2.453444 2.849392 1.404911 4.317514 5.167096 2.527411 3.787656 2.445767 4.924102 0.000000 3.847512 2.546300 5.049241 1.430092 2.458689 6.421146 4.298463 2.998533 3.782389 5.244948 0.000000 2.839652 2.460283 2.461972 3.811620 4.971631 3.847629 4.288483 1.399384 5.134972 1.421238 4.397716 0.000000 4.318681 3.821989 5.761855 2.486194 1.429541 6.682002 3.762469 5.016466 2.496405 6.568260 2.821916 6.261591 0.000000 3.348501 4.632868 2.565770 5.701418 5.736774 1.553863 3.472223 5.166308 4.737516 3.475335 7.014271 4.702939 7.054067 0.000000 4.989169 3.828455 6.294999 2.470576 2.834875 7.582420 5.133368 4.400038 4.279087 6.607876 1.401711 5.799037 2.438721 8.101123 0.000000 5.186560 4.337382 6.602615 2.869514 2.461415 7.701251 4.922976 5.251737 3.779986 7.185701 2.452633 6.612545 1.399156 8.124290 1.424632 0.000000 2.818979 4.218912 2.179564 5.231411 5.171970 1.106644 2.776398 4.907527 4.087563 3.348284 6.601204 4.569550 6.493062 2.185782 7.654437 7.613564 0.000000 3.464715 4.644265 2.152335 5.950831 6.262459 1.105905 4.037731 4.834772 5.415273 2.604272 7.184901 4.017920 7.669470 2.175504 8.413274 8.632232 1.768440 0.000000 2.198734 3.479576 2.738836 3.963807 3.449522 2.608590 1.094000 4.665420 2.141683 4.134704 5.392184 4.924447 4.636698 2.940386 6.195832 5.885367 2.137188 3.660551 0.000000 3.469481 2.193222 3.946863 2.769933 4.200726 5.470080 4.680014 1.093637 4.959895 3.429397 2.672242 2.151649 5.167523 6.222078 4.017773 5.105391 5.987540 5.900005 5.630090 0.000000 3.466910 3.967095 4.671853 3.475404 2.188809 5.006951 2.155230 5.394846 1.096610 5.900957 4.645424 6.205708 2.705389 5.223589 4.894982 4.100622 4.553588 6.062529 2.473595 6.040552 0.000000 3.449017 3.946072 2.164351 5.414230 6.237986 2.711513 4.677536 3.433710 5.899922 1.096762 6.316245 2.181558 7.647935 3.591960 7.689139 8.282408 3.618350 2.341711 4.841960 4.324250 6.826111 0.000000 4.224662 2.790801 5.208628 2.193040 3.458604 6.679482 4.968078 2.679882 4.678163 5.106189 1.094054 4.022651 3.915601 7.329375 2.150189 3.433567 6.987901 7.320891 6.050172 1.989260 5.617287 6.113479 0.000000 3.935214 3.451994 3.447327 4.695052 5.948988 4.709868 5.384069 2.166166 6.206430 2.182941 5.047019 1.095592 7.177679 5.530501 6.434605 7.390595 5.489160 4.689091 6.002915 2.474504 7.284598 2.505289 4.463456 0.000000 4.933482 4.689505 6.352228 3.471421 2.179772 7.078074 4.083167 5.972834 2.706057 7.305770 3.918504 7.149733 1.096651 7.354696 3.438798 2.170567 6.762446 8.106591 4.766989 6.209274 2.450866 8.357522 5.012244 8.113582 0.000000 3.738798 4.810523 2.827081 5.965483 6.199718 2.200428 4.158117 5.093162 5.385037 3.333985 7.164845 4.479969 7.528226 1.104704 8.315730 8.481770 3.105784 2.528600 3.836495 6.089941 5.975758 3.303074 7.349133 5.165612 7.928557 0.000000 4.330655 5.674453 3.520583 6.706603 6.623359 2.203922 4.264915 6.229279 5.496320 4.399736 8.051973 5.704010 7.898027 1.105592 9.102402 9.039717 2.514877 2.514799 3.516129 7.296473 5.825937 4.344986 8.401619 6.488119 8.093957 1.790221 0.000000 3.134922 4.384393 2.845747 5.226067 5.070719 2.210957 2.928148 5.150605 4.022846 3.944233 6.557438 4.976542 6.299063 1.104547 7.522790 7.416275 2.568682 3.105876 2.409876 6.161754 4.412783 4.312086 6.998100 5.899688 6.520993 1.781887 1.790212 0.000000 5.965616 4.710255 7.210326 3.458854 3.930491 8.555371 6.204651 5.047013 5.374702 7.383757 2.166190 6.432118 3.429893 9.087099 1.095616 2.186448 8.671667 9.342460 7.275331 4.456697 5.973048 8.439879 2.467855 6.930081 4.343811 9.237098 10.110539 8.534117 0.000000 6.254309 5.432761 7.679265 3.964858 3.456317 8.738895 5.893929 6.323147 4.665394 8.280985 3.442163 7.693573 2.171063 9.121486 2.189042 1.095379 8.605847 9.686951 6.802736 6.114278 4.799688 9.377674 4.330288 8.447324 2.509507 9.498059 10.008516 8.365725 2.517224 0.000000 C16H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,6,16,15,12,13,10,11,8,9,7,3,5,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s1;s2;s5s7;s3;s4;s8s10;s5;s6;s11;s13s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1198581 0.3674729 0.2846788 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7177 LenP2D= 24311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.047546737048 -617.140667365377 -0.093120628329 -617.273803257019 -0.133135891642 -617.270538289532 0.003264967487 -617.279026898567 -0.008488609035 -617.279613930881 -0.000587032313 -617.279619594059 -0.000005663178 -617.279625541532 -0.000005947473 -617.279588829906 0.000036711627 -617.279588988651 -0.000000158745 -617.279589000802 -0.000000012151 -617.279589151331 -0.000000150529 -617.279589162567 -0.000000011236 -617.279589162724 -0.000000000157 -617.279589162773 -0.000000000049 -617.279589162779 -0.000000000006 -617.279589163 16 6.139450335996e+02 -3.386087129205e+03 1.177721596548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 7.93D+02 1.96D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.21D+02 1.46D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 8.06D-01 7.93D-02. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 2.58D-04 1.00D-03. 58 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 3.14D-08 1.26D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 1.55D-12 8.99D-08. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 1.40D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.701 11.623 187.606 -7.475 5.867 78.426 550.557 36.889 415.995 -24.981 21.910 121.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685.700S Fri May 5 11:35:11 2017 -9.91751 -9.91669 -9.91482 -9.91435 -9.91253 -9.90647 -9.90599 -9.90508 -9.90496 -9.90469 -9.90407 -9.90379 -9.90165 -9.90062 -9.90027 -9.88560 -0.80041 -0.77125 -0.73152 -0.71860 -0.69121 -0.67149 -0.65089 -0.64258 -0.57444 -0.56630 -0.55876 -0.54292 -0.50695 -0.47761 -0.46699 -0.44855 -0.42533 -0.42223 -0.39773 -0.38785 -0.38222 -0.37683 -0.36777 -0.36133 -0.35924 -0.35041 -0.34104 -0.32770 -0.31842 -0.30981 -0.30819 -0.29859 -0.28690 -0.27818 -0.27606 -0.25040 -0.23259 -0.20087 -0.18997 -0.06880 -0.06148 -0.02809 -0.00248 0.03292 0.08286 0.09040 0.09505 0.10662 0.11152 0.11250 0.13034 0.13356 0.13489 0.14040 0.15027 0.15470 0.15779 0.16384 0.16942 0.18607 0.19042 0.19912 0.21122 0.21401 0.22224 0.22442 0.23500 0.23983 0.24944 0.25687 0.26255 0.27172 0.27848 0.28314 0.29203 0.29576 0.30691 0.31528 0.32643 0.33120 0.33352 0.34071 0.34545 0.35752 0.36353 0.36899 0.37189 0.37632 0.38009 0.38213 0.38833 0.39179 0.39703 0.40608 0.41145 0.42001 0.42235 0.42830 0.43825 0.44169 0.45211 0.45812 0.47300 0.48892 0.50770 0.51809 0.52099 0.54334 0.55555 0.56810 0.57765 0.59448 0.60444 0.61131 0.62051 0.62286 0.65282 0.66475 0.67061 0.69286 0.71585 0.74067 0.79053 0.82817 0.84084 0.85135 0.88346 0.92550 0.93127 0.95145 0.96158 0.96889 0.99290 1.00141 1.01527 1.02335 1.02513 1.03840 1.08738 1.10554 1.11606 1.12338 1.14198 1.15628 1.17673 1.18682 1.21417 1.23279 1.25476 1.26458 1.29623 1.39266 1.40371 1.43770 1.46663 1.51109 22.26809 22.46255 22.50876 22.56721 22.58251 22.59396 22.61129 22.63909 22.66058 22.68608 22.69581 22.72503 22.76252 22.78119 22.78687 22.81483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.235955 0.253250 0.373018 0.160818 0.437185 -0.552228 -0.436379 -0.415032 -0.522658 -0.458249 -0.355669 -0.262411 -0.442562 -0.686714 -0.259787 -0.250249 0.210905 0.222766 0.238298 0.224656 0.233012 0.234322 0.221022 0.225030 0.240981 0.225695 0.216655 0.232904 0.226847 0.228618 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 C C C C C C C C C C C C C C C C 0.235955 0.253250 0.373018 0.160818 0.437185 -0.118557 -0.198082 -0.190376 -0.289645 -0.223927 -0.134647 -0.037381 -0.201581 -0.011460 -0.032939 -0.021632 0.00000 1.69785378e-01 -8.75478967e-02 2.24926759e-02 2.74700605e+02 1.16228250e+01 1.87605779e+02 -7.47480803e+00 5.86732011e+00 7.84259313e+01 -11.4332 -0.0005 -0.0002 -0.0001 10.4821 13.8606 56.3643 92.5719 108.7203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3024 92.5500 108.7163 137.8868 197.7146 226.8847 238.6159 243.4967 302.8191 346.9714 407.0924 417.1245 449.1347 487.6200 503.0140 510.3224 522.9303 574.8881 588.5061 627.4814 650.4322 706.9571 729.9326 762.2108 770.1896 788.2367 815.6422 824.3617 846.8614 851.3340 867.2604 887.4451 912.8194 954.5078 970.7546 977.8480 980.0018 991.2927 1029.5318 1039.7921 1060.0180 1069.5535 1102.7513 1139.8027 1170.8719 1177.5122 1188.6188 1233.8328 1236.8593 1245.7972 1253.7966 1273.1078 1310.0170 1318.9709 1389.0083 1390.8976 1398.6007 1404.5348 1422.6681 1450.4823 1454.6899 1472.3608 1484.8024 1497.3325 1507.3965 1530.2270 1582.0084 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1.4712 0.7733 0.7773 0.7874 1.5973 1.2175 1.4409 1.6471 1.1961 1.3012 1.1080 0.8845 1.1083 1.6833 1.4732 1.4458 1.3337 1.5405 1.7374 2.2926 1.4418 4.1140 3.6751 3.6452 2.8588 3.5019 3.2301 1.3315 1.3718 1.6428 3.3305 6.0497 11.0345 8.7229 9.9491 10.5455 5.4253 5.5892 5.9881 6.1443 6.1801 6.2321 6.2354 6.2519 6.2915 6.3386 6.3986 6.4441 6.4760 6.4843 0.3631 0.0377 0.9520 0.0193 0.7077 2.8347 0.4652 0.4799 2.6842 0.9855 4.9122 0.7229 0.1351 3.1849 5.2428 3.2351 0.3886 1.6626 0.9132 3.0238 2.2562 1.6087 2.5301 60.8974 32.7683 6.6166 3.7329 63.9188 13.2006 4.9250 4.3955 9.7971 0.6172 1.7554 2.5000 0.2151 3.2218 0.3276 0.0149 11.2680 14.2477 5.2736 2.7776 3.8210 0.1061 0.1527 0.9712 2.8363 3.9851 5.3535 6.1925 3.1446 1.6472 1.2651 11.1580 0.9010 2.3219 1.0317 7.2615 2.9922 14.8303 12.2296 0.4299 19.6114 2.9786 5.7852 2.2397 9.2110 0.1032 0.4312 40.6633 37.8498 9.7972 55.4700 39.2176 11.1378 1.1531 8.0060 8.9993 30.7555 8.1608 27.2428 35.2524 35.8786 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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