Gaussian 09 GINC-KIMIK2131 CBGUSER 000081220 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6176.inp" -scrdir="/scratch/" chk=000081220.chk nprocshared=8 mem=31GB #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 000081220 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R33 R34 R35 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 11 3 4 5 7 8 6 9 20 10 21 12 22 13 23 10 24 25 15 16 14 26 14 27 28 17 29 18 30 19 31 19 32 33 1.3636 1.3837 1.4468 1.396 1.3961 1.3949 1.3948 1.3948 1.3948 1.0877 1.3949 1.0868 1.3948 1.0871 1.395 1.0874 1.3948 1.0861 1.086 1.3837 1.3837 1.3948 1.0861 1.3949 1.0861 1.086 1.3948 1.0848 1.3949 1.0858 1.3949 1.086 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 4 3 3 4 2 2 7 1 1 2 2 2 9 4 4 10 3 3 12 3 3 13 5 5 10 6 6 9 1 1 15 7 7 14 8 8 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 4 5 5 7 8 8 2 6 6 9 20 20 10 21 21 12 22 22 13 23 23 10 24 24 9 25 25 15 16 16 14 26 26 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 117.606 120.9512 119.2225 119.8262 120.0177 119.9811 120.0011 121.1385 118.7766 120.0848 120.0927 120.9498 118.9575 120.0019 121.0432 118.951 120.0008 121.0633 118.9346 119.994 120.949 119.057 119.9945 120.0161 119.9894 119.9999 120.0048 119.9951 119.1924 119.1891 121.6186 120.007 120.0028 119.9902 120.0023 120.0002 119.9975 119.9949 120.0036 120.0015 119.1956 122.4838 118.3178 119.1837 120.9015 119.9148 120.0002 120.0165 119.9831 120.0102 119.9967 119.9931 119.9918 120.0014 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 11 11 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 1 1 2 2 2 2 20 20 4 4 21 21 3 3 22 22 3 3 23 23 5 5 24 24 1 1 16 16 1 1 15 15 7 7 26 26 8 8 27 27 11 11 29 29 11 11 30 30 15 15 31 31 16 16 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 6 15 16 7 8 7 8 1 6 1 6 9 20 9 20 12 22 12 22 13 23 13 23 10 21 10 21 10 24 10 24 9 25 9 25 14 26 14 26 14 27 14 27 6 25 6 25 17 29 17 29 18 30 18 30 13 28 13 28 12 28 12 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 119.9976 -60.0814 -45.0056 135.0059 -90.0861 89.8118 90.0119 -90.0901 0.0162 -179.9037 179.9176 -0.0023 179.9139 -0.0702 0.0108 -179.9733 179.8979 -0.5106 0.0 179.5915 -179.8993 0.0516 -0.0013 179.9495 -179.93 -0.6566 -0.0082 179.2652 -0.0087 -179.9661 179.9756 0.0183 0.0103 179.8358 -179.2783 0.5473 -0.0023 179.9023 -179.6025 0.3021 0.0049 179.9897 -179.9469 0.0379 -0.0018 -179.8274 179.9556 0.13 179.9994 -0.6215 -0.0123 179.3667 -179.9977 -0.0308 0.0141 179.981 0.0059 179.9813 -179.8987 0.0767 -0.0072 -179.9826 -179.992 0.0326 0.0028 179.8631 -179.4022 0.4581 -0.0063 179.9999 -179.9735 0.0327 0.0048 179.9664 -179.8556 0.1061 -0.003 -179.9647 179.9908 0.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9232 LenP2D= 30485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.01500 0.01613 0.01942 0.01946 0.02143 0.02150 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02172 0.02188 0.02203 0.02236 0.02260 0.02325 0.02334 0.02772 0.13575 0.15869 0.15953 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16021 0.16171 0.21586 0.21967 0.21987 0.22003 0.22024 0.22136 0.22647 0.23446 0.23552 0.24273 0.24598 0.24807 0.25063 0.29403 0.35039 0.35124 0.35170 0.35183 0.35240 0.35263 0.35268 0.35269 0.35274 0.35275 0.35281 0.35304 0.35364 0.35582 0.37616 0.40066 0.42177 0.42314 0.42446 0.42487 0.42589 0.43286 0.46165 0.46408 0.46434 0.46464 0.46486 0.46496 0.46631 0.46859 0.47003 0.47963 0.48283 0.50431 0.52362 RFO could not converge Lambda in 999 iterations. 1 2 0.00001055 0.00000000 0.00000000 0.00000000 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 R33 R34 R35 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 A55 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 D80 2.68131 2.67658 2.83575 2.68375 2.68021 2.68029 2.68001 2.67242 2.66996 2.07024 2.66628 2.06829 2.67110 2.07104 2.67049 2.07043 2.67229 2.06926 2.07007 2.67319 2.67065 2.67142 2.07088 2.67221 2.07095 2.07079 2.67095 2.06746 2.66603 2.06727 2.67188 2.07066 2.67505 2.07027 2.06911 2.11913 2.12062 2.10924 2.05332 2.10015 2.10739 2.07547 2.03347 2.12251 2.12355 2.11969 2.06708 2.09642 2.08482 2.09255 2.10574 2.10473 2.08366 2.09479 2.10364 2.08365 2.09588 2.08923 2.09504 2.09890 2.09570 2.08703 2.10041 2.15720 2.01299 2.11113 2.09696 2.09088 2.09535 2.09819 2.09043 2.09456 2.08738 2.09799 2.09781 2.07622 2.10594 2.10094 2.08346 2.07509 2.12462 2.10823 2.07973 2.09521 2.10293 2.08462 2.09564 2.08437 2.09910 2.09970 2.44025 -0.79154 -0.46698 2.73981 -1.66352 1.49845 1.47534 -1.64588 -0.08809 -3.13944 3.05615 0.00481 -3.13495 0.00376 0.00401 -3.14047 -3.12114 0.02393 0.00045 -3.13766 3.12010 -0.02601 -0.00141 3.13567 -3.05708 0.07109 -0.01033 3.11783 -0.00719 3.13925 3.13734 0.00059 0.00701 3.13783 -3.12105 0.00977 0.00077 -3.13966 3.13886 -0.00157 0.00116 3.14124 -3.13589 0.00420 0.00155 -3.12919 3.13829 0.00755 -3.08065 0.04763 -0.00778 3.12050 3.08438 -0.04991 0.00611 -3.12817 -0.00103 3.14128 3.13940 -0.00149 0.00007 3.14095 -3.14001 0.00088 0.00218 3.13726 -3.12613 0.00895 0.00121 -3.14108 3.13528 -0.00701 0.00496 -3.14156 -3.13006 0.00660 -0.00667 3.13985 3.13562 -0.00104 -0.00038 0.00002 0.00033 0.00011 0.00003 0.00009 0.00014 0.00009 0.00007 0.00006 0.00005 0.00006 0.00002 0.00011 -0.00005 0.00007 0.00011 0.00005 0.00006 0.00017 0.00000 0.00011 0.00005 0.00015 0.00006 0.00006 -0.00001 0.00010 0.00012 0.00007 0.00012 0.00006 0.00011 0.00005 0.00006 -0.00041 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00002 0.00014 -0.00010 -0.00004 0.00007 -0.00011 0.00003 0.00007 -0.00019 0.00012 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00043 0.00036 0.00006 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00023 0.00020 -0.00009 0.00003 0.00006 -0.00006 0.00002 0.00004 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00023 -0.00014 -0.00043 -0.00043 -0.00041 -0.00041 -0.00004 0.00002 -0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00008 -0.00003 -0.00001 -0.00009 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.68130 2.67657 2.83575 2.68375 2.68021 2.68030 2.68001 2.67242 2.66997 2.07024 2.66629 2.06829 2.67111 2.07104 2.67049 2.07043 2.67229 2.06926 2.07007 2.67319 2.67066 2.67142 2.07088 2.67220 2.07095 2.07079 2.67095 2.06746 2.66603 2.06727 2.67188 2.07066 2.67505 2.07027 2.06911 2.11913 2.12062 2.10923 2.05332 2.10015 2.10740 2.07547 2.03348 2.12251 2.12355 2.11969 2.06708 2.09641 2.08483 2.09255 2.10573 2.10473 2.08366 2.09479 2.10364 2.08365 2.09588 2.08923 2.09505 2.09890 2.09570 2.08703 2.10041 2.15720 2.01299 2.11113 2.09695 2.09088 2.09535 2.09819 2.09043 2.09456 2.08739 2.09799 2.09781 2.07622 2.10595 2.10093 2.08346 2.07509 2.12461 2.10823 2.07973 2.09521 2.10293 2.08462 2.09564 2.08437 2.09910 2.09970 2.44025 -0.79153 -0.46697 2.73982 -1.66352 1.49844 1.47533 -1.64589 -0.08809 -3.13944 3.05616 0.00481 -3.13495 0.00376 0.00401 -3.14047 -3.12114 0.02393 0.00045 -3.13766 3.12010 -0.02601 -0.00141 3.13567 -3.05708 0.07108 -0.01033 3.11783 -0.00719 3.13925 3.13733 0.00059 0.00701 3.13783 -3.12105 0.00978 0.00077 -3.13966 3.13886 -0.00157 0.00116 3.14124 -3.13589 0.00420 0.00155 -3.12919 3.13829 0.00755 -3.08065 0.04762 -0.00778 3.12050 3.08438 -0.04990 0.00611 -3.12817 -0.00103 3.14128 3.13940 -0.00149 0.00007 3.14095 -3.14001 0.00088 0.00218 3.13726 -3.12613 0.00895 0.00121 -3.14108 3.13528 -0.00701 0.00496 -3.14156 -3.13006 0.00660 -0.00667 3.13985 3.13562 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000110 0.000046 0.000011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.933868e-11 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 R33 R34 R35 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 11 3 4 5 7 8 6 9 20 10 21 12 22 13 23 10 24 25 15 16 14 26 14 27 28 17 29 18 30 19 31 19 32 33 1.4189 1.4164 1.5006 1.4202 1.4183 1.4184 1.4182 1.4142 1.4129 1.0955 1.4109 1.0945 1.4135 1.0959 1.4132 1.0956 1.4141 1.095 1.0954 1.4146 1.4132 1.4137 1.0959 1.4141 1.0959 1.0958 1.4134 1.0941 1.4108 1.094 1.4139 1.0957 1.4156 1.0955 1.0949 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 A55 4 3 3 4 2 2 7 1 1 2 2 2 9 4 4 10 3 3 12 3 3 13 5 5 10 6 6 9 1 1 15 7 7 14 8 8 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 4 5 5 7 8 8 2 6 6 9 20 20 10 21 21 12 22 22 13 23 23 10 24 24 9 25 25 15 16 16 14 26 26 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 121.4173 121.5026 120.8505 117.6467 120.3296 120.7448 118.9155 116.5094 121.6111 121.6707 121.4491 118.4348 120.1158 119.4516 119.8941 120.6497 120.5919 119.385 120.0228 120.5298 119.3843 120.0854 119.7041 120.0372 120.2582 120.0747 119.5779 120.3444 123.5985 115.3358 120.9587 120.1467 119.7985 120.0548 120.2177 119.7729 120.0093 119.5983 120.2058 120.1958 118.9589 120.6616 120.3751 119.3732 118.894 121.7315 120.7927 119.1596 120.0467 120.4889 119.4398 120.0713 119.4255 120.2698 120.3041 -DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 D79 11 11 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 1 1 2 2 2 2 20 20 4 4 21 21 3 3 22 22 3 3 23 23 5 5 24 24 1 1 16 16 1 1 15 15 7 7 26 26 8 8 27 27 11 11 29 29 11 11 30 30 15 15 31 31 16 16 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 6 15 16 7 8 7 8 1 6 1 6 9 20 9 20 12 22 12 22 13 23 13 23 10 21 10 21 10 24 10 24 9 25 9 25 14 26 14 26 14 27 14 27 6 25 6 25 17 29 17 29 18 30 18 30 13 28 13 28 12 28 12 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 139.8158 -45.3518 -26.7558 156.9798 -95.3124 85.8549 84.5308 -94.3019 -5.0474 -179.8766 175.1046 0.2754 -179.6195 0.2153 0.2296 -179.9356 -178.8282 1.3713 0.0257 -179.7748 178.7683 -1.4905 -0.0806 179.6605 -175.1575 4.0729 -0.5916 178.6388 -0.4119 179.8657 179.7561 0.0337 0.4015 179.7845 -178.8229 0.5601 0.044 -179.8893 179.8432 -0.0901 0.0663 179.9797 -179.6731 0.2404 0.0889 -179.2893 179.8107 0.4325 -176.5081 2.7289 -0.4456 178.7914 176.7219 -2.8594 0.3501 -179.2312 -0.0589 179.9818 179.8741 -0.0851 0.0042 179.9634 -179.9091 0.0502 0.1251 179.7518 -179.1142 0.5125 0.0691 -179.9706 179.6381 -0.4016 0.2841 -179.9984 -179.3394 0.3782 -0.3823 179.9003 179.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.1919999999999 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403535 0.000000 2.846187 1.446782 0.000000 1.363591 1.396017 2.473777 0.000000 3.670282 1.396063 2.452409 2.415892 0.000000 2.374046 2.417967 3.748707 1.394819 2.789578 0.000000 3.490659 2.461288 1.394857 3.330270 3.306187 4.579863 0.000000 3.486545 2.460802 1.394819 3.327661 3.306270 4.576681 2.415943 0.000000 4.153150 2.418104 3.734713 2.789768 1.394821 2.415983 4.562392 4.561258 0.000000 3.651148 2.792108 4.238780 2.415993 2.415845 1.394903 5.083058 5.080589 1.394835 0.000000 1.383663 3.439594 3.854144 2.350002 4.612924 2.943624 4.088249 4.669697 4.941885 4.256138 0.000000 4.508193 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7.252031 7.089109 6.258490 2.767241 6.885668 7.921341 7.756087 2.415985 2.416104 1.394922 1.394792 0.000000 4.564624 2.166570 2.682138 3.408507 1.087715 3.877165 3.369434 3.370923 2.144237 3.394467 5.524232 4.436389 4.437640 4.883879 5.448442 6.818327 6.723294 7.874461 7.833619 0.000000 2.625051 3.409571 4.636126 2.165696 3.876241 1.086841 5.408326 5.399207 3.393691 2.143522 2.844769 6.683119 6.675924 7.233517 3.411498 3.378959 4.313714 4.288010 4.688605 4.963722 0.000000 3.656871 2.698820 2.166197 3.403648 3.379386 4.472853 1.087148 3.408187 4.454393 4.912693 3.955135 2.143519 3.876660 3.393827 3.376188 5.272402 4.409669 5.987040 5.627603 3.520485 5.264791 0.000000 3.643500 2.696146 2.165169 3.394531 3.380309 4.462966 3.407684 1.087392 4.452306 4.906000 4.968330 3.876998 2.145240 3.395119 5.619464 5.883496 6.988406 7.202497 7.680394 3.526086 5.243044 4.317935 0.000000 5.239214 3.402196 4.605038 3.875855 2.154239 3.400140 5.367844 5.366845 1.086087 2.153967 5.999225 6.634588 6.633942 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7.541469 6.645876 2.437939 7.181608 7.295063 7.542114 2.832994 1.410801 2.443271 0.000000 4.234810 6.353136 6.703897 5.177270 7.465662 5.355406 6.820351 7.364698 7.600924 6.647162 2.822240 7.567989 8.062646 8.159562 2.458235 2.453720 1.413898 1.415574 0.000000 4.575908 2.165979 2.728882 3.418926 1.095523 3.916808 3.369462 3.501904 2.179374 3.439154 5.760011 4.471892 4.571295 4.981014 6.036530 6.956088 7.425411 8.184332 8.396882 0.000000 2.716881 3.460226 4.724951 2.177311 3.915598 1.094492 5.559182 5.475709 3.443464 2.182463 2.831128 6.850056 6.782225 7.385095 2.897021 3.855194 3.949154 4.694210 4.739186 5.011062 0.000000 3.825661 2.735258 2.176758 3.521416 3.386132 4.607539 1.095949 3.435577 4.496213 5.008784 4.502975 2.179272 3.917918 3.442856 4.558486 5.593625 5.697164 6.548166 6.602340 3.457165 5.414709 0.000000 3.461203 2.743610 2.176349 3.405653 3.526975 4.521825 3.435293 1.095626 4.616769 5.029576 4.830547 3.919153 2.179386 3.443734 5.888970 5.367490 7.183400 6.764491 7.568610 3.684635 5.260777 4.339541 0.000000 5.325152 3.457154 4.716127 3.909945 2.178102 3.440889 5.450230 5.544071 1.095005 2.181582 6.241569 6.741219 6.816368 7.340731 6.232113 7.517347 7.515195 8.603432 8.610016 2.510680 4.351478 5.244085 5.416866 0.000000 4.638809 3.949071 5.449683 3.431746 3.440388 2.171760 6.285715 6.294350 2.182860 1.095434 5.126749 7.678002 7.684483 8.294568 4.971809 6.295098 6.047985 7.168877 7.067605 4.349173 2.509651 6.017509 6.033666 2.519308 0.000000 5.433038 4.707804 3.449498 5.560084 5.447861 6.843377 2.176787 3.919387 6.746000 7.353284 6.076856 1.095861 3.438676 2.179694 6.382793 6.767926 7.322405 7.656471 7.916880 5.222353 7.598053 2.506431 5.014998 7.443199 8.407358 0.000000 5.184047 4.712096 3.448428 5.487901 5.535162 6.786307 3.917864 2.176252 6.825874 7.367136 6.325977 3.438339 1.095899 2.179611 7.395303 6.584862 8.534128 7.845740 8.743125 5.373555 7.489932 5.013807 2.506579 7.564471 8.418650 4.346468 0.000000 5.977402 5.441522 3.941089 6.314786 6.273870 7.705531 3.443949 3.444524 7.669451 8.294896 6.848683 2.181276 2.181542 1.095815 7.603942 7.206847 8.598851 8.250421 8.901181 5.984734 8.441848 4.349089 4.349583 8.390049 9.390297 2.513806 2.513323 0.000000 2.767075 3.693435 4.457402 2.737687 4.465786 2.801501 4.568874 5.580556 4.508482 3.774931 2.185524 5.745307 6.578717 6.653651 1.094054 3.452885 2.181400 3.926954 3.449221 5.378741 2.738344 4.055644 5.888762 5.441809 4.338421 6.161437 7.499429 7.615120 0.000000 2.568847 4.904635 4.937017 3.928949 6.218204 4.617700 5.548005 4.970616 6.687924 5.999811 2.165193 6.122916 5.605308 6.152380 3.440747 1.093954 3.919699 2.193288 3.455035 7.045543 4.328360 5.898699 4.897757 7.772493 6.696551 6.834556 5.993719 6.881807 4.341798 0.000000 4.656161 6.134618 6.713149 5.073728 6.965572 4.994862 6.638724 7.719952 6.914451 5.998273 3.427073 7.578884 8.542501 8.482814 2.169699 3.921782 1.095747 3.438543 2.179731 7.871677 4.492129 6.091772 8.041694 7.791447 6.299329 7.798272 9.405121 9.307884 2.500567 5.015337 0.000000 4.559775 6.951608 7.059619 5.823397 8.220728 6.217824 7.363319 7.310585 8.518271 7.617473 3.429234 7.883631 7.835015 8.110858 3.928524 2.170234 3.438266 1.095542 2.181335 9.113142 5.622671 7.462114 7.367620 9.586548 8.124696 8.352916 8.271977 8.731882 5.022464 2.524742 4.347532 0.000000 5.329378 7.428492 7.764445 6.254374 8.518149 6.363534 7.808444 8.427315 8.609397 7.617159 3.917167 8.500893 9.073381 9.110722 3.449279 3.445753 2.181444 2.183321 1.094927 9.448568 5.687303 7.544984 8.645712 9.594643 7.963005 8.772938 9.740315 9.801792 4.352504 4.363842 2.514477 2.517014 0.000000 0.4968771 0.2781948 0.2027386 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9141 LenP2D= 29880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.193901649262 -768.291578662422 -0.097677013160 -768.420937642595 -0.129358980173 -768.037977390584 0.382960252011 -768.428612252849 -0.390634862265 -768.473324880514 -0.044712627666 -768.473583286948 -0.000258406434 -768.473615594182 -0.000032307234 -768.473742683161 -0.000127088980 -768.473741578004 0.000001105157 -768.473743836287 -0.000002258283 -768.473743942210 -0.000000105923 -768.473744010266 -0.000000068055 -768.473744015540 -0.000000005275 -768.473744015625 -0.000000000085 -768.473744015727 -0.000000000102 -768.473744015729 -0.000000000002 -768.473744016 17 7.657595236602e+02 -4.368997130059e+03 1.543862407514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16707689e-01 2.01309218e-01 -3.72080290e-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 27 28 29 30 31 32 33 8 6 6 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 -0.008666807 -0.025856680 0.030323629 -0.001353176 0.005007270 -0.000230248 -0.001585821 -0.008501367 0.001166507 -0.003314169 0.025767590 -0.010307777 -0.004358307 0.010111192 -0.002774438 0.009995534 0.011316965 0.002330984 0.002105308 -0.005636199 -0.010181854 -0.006392879 0.000392869 0.010778502 -0.006006921 0.011032234 -0.005930105 0.006054856 0.007491796 0.000986705 -0.004111766 0.003517454 0.000414238 0.000153460 -0.006922396 -0.008570050 -0.006624262 -0.002069783 0.008083904 -0.006917835 -0.011549527 0.000037361 0.001488564 -0.002140958 -0.024293756 0.007724493 -0.004138432 0.018722507 0.000498774 -0.000722854 -0.008479355 0.006900904 -0.003923122 0.005189880 0.013877590 -0.004880936 -0.006358224 -0.004716182 -0.003923426 -0.001003360 0.005389191 -0.003320324 0.002429331 0.004213820 0.003500872 -0.003548860 0.001777289 0.005123638 0.003113020 -0.002664899 0.005356213 -0.002729663 0.003773475 0.005386088 0.000399936 0.000506286 -0.004315955 -0.005183609 -0.003954854 -0.001450452 0.005209493 -0.003547555 -0.005930177 0.000051320 -0.006831008 0.003418246 -0.000109575 -0.003548949 0.001667945 0.005347771 0.000020242 -0.000396553 -0.006434318 0.004479136 -0.001449244 0.004135685 0.005636468 -0.001961989 -0.002585581 0.030323629 0.007784891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.492604905718 -768.492605314127 -0.000000408410 -768.492638395999 -0.000033081872 -768.492638384048 0.000000011951 -768.492638637882 -0.000000253834 -768.492638835031 -0.000000197149 -768.492638856585 -0.000000021554 -768.492638856785 -0.000000000200 -768.492638856872 -0.000000000087 -768.492638856888 -0.000000000016 -768.492638857 10 7.644370445596e+02 -4.298155302697e+03 1.509272464419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V -18.799749 -9.970371 -9.968448 -9.920495 -9.915545 -9.913720 -9.912173 -9.911003 -9.910938 -9.909799 -9.908607 -9.908402 -9.905488 -9.904331 -9.903802 -9.903568 -9.903281 -9.902935 -9.902253 -0.981550 -0.792378 -0.775094 -0.767677 -0.707398 -0.692551 -0.679045 -0.670564 -0.664850 -0.650330 -0.577237 -0.567208 -0.552158 -0.541655 -0.531682 -0.518402 -0.492453 -0.467804 -0.448505 -0.431470 -0.427031 -0.415261 -0.405909 -0.400968 -0.395491 -0.390669 -0.378708 -0.374448 -0.369550 -0.352234 -0.350745 -0.333426 -0.326228 -0.323533 -0.315650 -0.312677 -0.300957 -0.298886 -0.290454 -0.285055 -0.232790 -0.227849 -0.226548 -0.222192 -0.217950 -0.192212 -0.049735 -0.043069 -0.037659 -0.035082 -0.031692 -0.023320 0.062151 0.087331 0.093442 0.098120 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0.51616 0.25885 0.51612 0.25655 0.51322 0.22011 0.51167 0.23113 0.51585 0.25798 0.51578 0.25616 0.51564 0.25557 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 31 32 33 O C C 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 -0.301609 0.119618 0.320691 0.177750 -0.352411 -0.359081 -0.378561 -0.372891 -0.245636 -0.221145 0.371755 -0.222668 -0.222485 -0.241588 -0.364591 -0.391582 -0.209479 -0.194684 -0.255465 0.250043 0.270234 0.238345 0.240664 0.229952 0.230383 0.225230 0.224985 0.227331 0.266665 0.257203 0.226171 0.228056 0.228798 0.00000 1.83914880e-01 2.29795951e-01 -2.73582013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4675 0.5841 -0.6954 1.0214 -101.0084 -101.2544 -104.1989 0.7732 -1.5711 -3.6090 1.1455 0.8995 -2.0450 0.7732 -1.5711 -3.6090 34.2835 25.3299 17.6884 -15.8002 -31.3277 2.0718 -1.5076 -15.9601 -0.6495 -3.2239 -4465.6056 -2203.8621 -594.2622 -76.1972 -43.3892 84.3089 75.0604 11.1887 125.2641 -1015.6776 -794.5679 -503.8293 -6.7867 60.7092 17.7518 0 -768.4926389 6.647E-9 1.529E-4 0.8516524,0.6687723,-1.5204247,0.5748561,-1.1680528,-2.6832208 C01 [X(C18H14O1)] 0.1839149 0.229796 -0.273582 @ -0.000462039 0.000114415 -0.000366789 -0.000040269 0.000270398 -0.000127393 -0.000049086 -0.000161169 -0.000015406 0.000358831 -0.000394703 0.000442087 0.000187949 0.000015326 -0.000292889 -0.000065161 0.000249845 0.000055986 -0.000395006 0.000063097 -0.000073990 0.000194280 -0.000347011 0.000183822 -0.000021264 0.000040351 -0.000049772 0.000016711 0.000006922 0.000018594 0.000192235 0.000236746 0.000579768 0.000007111 0.000027903 -0.000021870 0.000062431 0.000106571 0.000028704 -0.000037329 -0.000061631 -0.000023955 0.000114256 -0.000171037 -0.000371129 -0.000013105 -0.000005584 0.000004513 -0.000041203 0.000055715 -0.000015042 0.000039884 -0.000021613 -0.000078469 0.000018378 -0.000016013 0.000023098 -0.000063353 -0.000070846 0.000009443 0.000067884 -0.000161630 -0.000018354 0.000061660 0.000056724 -0.000082214 0.000038249 0.000050725 0.000040228 -0.000062131 0.000021316 0.000001830 0.000043228 0.000041860 0.000021477 0.000028653 -0.000012961 -0.000062863 -0.000017012 0.000016303 0.000060735 -0.000019560 -0.000054450 0.000002004 -0.000184250 0.000121432 0.000089771 -0.000025165 0.000019257 0.000069376 0.000003343 0.000007913 -0.000063146 0.000004511 -0.000024636 0.000042999 0.000056340 -0.000019534 -0.000011155 232.1919999999999 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000081220 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20508.inp" -scrdir="/scratch/" chk=000081220-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 000081220 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000681 0.000154 0.098773 0.030160 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.877377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.9530868115 218 512 218 65 65 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 33 33 33 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414331 0.000000 2.839858 1.500616 0.000000 1.418889 1.420180 2.548719 0.000000 3.704363 1.418308 2.538949 2.428540 0.000000 2.473187 2.475033 3.853455 1.414184 2.821300 0.000000 3.610746 2.532418 1.418351 3.463348 3.371237 4.730849 0.000000 3.398186 2.537528 1.418200 3.397919 3.451191 4.684286 2.442992 0.000000 4.230562 2.469589 3.843648 2.814954 1.412884 2.447490 4.657617 4.723219 0.000000 3.749671 2.853669 4.354274 2.439839 2.444596 1.410937 5.214210 5.225400 1.414117 0.000000 1.416383 3.635032 4.056223 2.472763 4.839176 3.044085 4.508305 4.696144 5.164285 4.421659 0.000000 4.628803 3.833168 2.459726 4.736438 4.651791 6.067735 1.413488 2.823537 5.996645 6.597969 5.450723 0.000000 4.464822 3.835718 2.458554 4.688355 4.709051 6.031070 2.821974 1.413165 6.046875 6.606187 5.607296 2.443912 0.000000 4.991974 4.345724 2.845274 5.241888 5.204934 6.623977 2.450185 2.451139 6.592057 7.199158 5.943030 1.413656 1.414070 0.000000 2.494931 4.112566 4.706482 2.990500 5.101263 3.196667 4.891333 5.635431 5.231852 4.408075 1.414592 5.931236 6.558727 6.692039 0.000000 2.390933 4.792541 4.985443 3.683282 6.068024 4.240382 5.446683 5.318021 6.433666 5.649401 1.413249 6.151772 6.038510 6.425785 2.460728 0.000000 3.760828 5.521203 6.031628 4.389753 6.496400 4.462965 6.084576 6.914439 6.554106 5.636087 2.436168 6.996595 7.729685 7.770302 1.413404 2.826066 0.000000 3.693810 6.040648 6.249141 4.884995 7.274305 5.256812 6.535007 6.658871 7.541468 6.645876 2.437939 7.181609 7.295064 7.542115 2.832995 1.410801 2.443271 0.000000 4.234810 6.353136 6.703897 5.177270 7.465663 5.355406 6.820351 7.364699 7.600924 6.647163 2.822240 7.567990 8.062646 8.159563 2.458236 2.453721 1.413898 1.415574 0.000000 4.575908 2.165979 2.728882 3.418926 1.095522 3.916809 3.369462 3.501904 2.179375 3.439154 5.760011 4.471892 4.571295 4.981014 6.036530 6.956088 7.425411 8.184332 8.396882 0.000000 2.716880 3.460226 4.724950 2.177310 3.915598 1.094491 5.559182 5.475709 3.443464 2.182463 2.831128 6.850056 6.782226 7.385095 2.897021 3.855194 3.949154 4.694209 4.739185 5.011062 0.000000 3.825660 2.735258 2.176757 3.521416 3.386132 4.607539 1.095948 3.435577 4.496213 5.008784 4.502975 2.179272 3.917918 3.442856 4.558486 5.593625 5.697164 6.548166 6.602340 3.457164 5.414708 0.000000 3.461203 2.743610 2.176349 3.405652 3.526975 4.521825 3.435292 1.095626 4.616769 5.029576 4.830547 3.919153 2.179386 3.443734 5.888970 5.367490 7.183400 6.764491 7.568610 3.684635 5.260776 4.339540 0.000000 5.325152 3.457155 4.716127 3.909945 2.178102 3.440889 5.450230 5.544071 1.095005 2.181582 6.241569 6.741220 6.816369 7.340731 6.232112 7.517348 7.515195 8.603432 8.610017 2.510680 4.351478 5.244086 5.416866 0.000000 4.638810 3.949071 5.449683 3.431746 3.440388 2.171761 6.285716 6.294350 2.182860 1.095434 5.126750 7.678003 7.684484 8.294568 4.971809 6.295098 6.047986 7.168877 7.067605 4.349173 2.509651 6.017509 6.033666 2.519307 0.000000 5.433038 4.707805 3.449498 5.560085 5.447862 6.843377 2.176788 3.919387 6.746001 7.353285 6.076857 1.095862 3.438677 2.179695 6.382793 6.767926 7.322405 7.656471 7.916880 5.222354 7.598053 2.506431 5.014998 7.443200 8.407359 0.000000 5.184047 4.712096 3.448429 5.487901 5.535163 6.786307 3.917864 2.176252 6.825874 7.367136 6.325977 3.438340 1.095899 2.179611 7.395303 6.584861 8.534128 7.845740 8.743125 5.373555 7.489932 5.013807 2.506579 7.564471 8.418651 4.346469 0.000000 5.977402 5.441521 3.941088 6.314786 6.273870 7.705531 3.443949 3.444524 7.669451 8.294895 6.848683 2.181275 2.181542 1.095814 7.603942 7.206846 8.598851 8.250421 8.901181 5.984734 8.441847 4.349088 4.349582 8.390049 9.390297 2.513806 2.513323 0.000000 2.767074 3.693435 4.457402 2.737687 4.465787 2.801501 4.568874 5.580556 4.508482 3.774931 2.185524 5.745308 6.578717 6.653651 1.094054 3.452886 2.181401 3.926954 3.449221 5.378741 2.738344 4.055644 5.888761 5.441809 4.338422 6.161437 7.499429 7.615120 0.000000 2.568846 4.904634 4.937017 3.928948 6.218204 4.617699 5.548005 4.970615 6.687924 5.999811 2.165193 6.122917 5.605308 6.152380 3.440748 1.093954 3.919699 2.193288 3.455036 7.045543 4.328360 5.898699 4.897756 7.772493 6.696551 6.834555 5.993718 6.881806 4.341798 0.000000 4.656160 6.134618 6.713148 5.073727 6.965573 4.994862 6.638724 7.719952 6.914451 5.998273 3.427072 7.578884 8.542501 8.482815 2.169698 3.921782 1.095747 3.438543 2.179732 7.871676 4.492128 6.091771 8.041693 7.791447 6.299329 7.798272 9.405120 9.307883 2.500566 5.015338 0.000000 4.559774 6.951608 7.059619 5.823396 8.220728 6.217824 7.363319 7.310584 8.518271 7.617473 3.429234 7.883630 7.835015 8.110857 3.928524 2.170234 3.438266 1.095542 2.181335 9.113142 5.622670 7.462113 7.367620 9.586548 8.124696 8.352915 8.271976 8.731881 5.022464 2.524743 4.347532 0.000000 5.329378 7.428491 7.764445 6.254374 8.518150 6.363534 7.808444 8.427315 8.609397 7.617159 3.917166 8.500894 9.073381 9.110722 3.449280 3.445753 2.181444 2.183321 1.094927 9.448568 5.687303 7.544984 8.645711 9.594643 7.963006 8.772938 9.740315 9.801791 4.352505 4.363842 2.514477 2.517014 0.000000 C18H14O 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:14,19,12,13,17,18,9,10,7,8,15,16,5,6,3,11,2,4,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s11;s15;s16;s17s18;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968771 0.2781948 0.2027386 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= 10153 NPrTT= 52444 LenC2= 9141 LenP2D= 29880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.236156722567 -768.312149466683 -0.075992744116 -768.421767384890 -0.109617918207 -767.998277659635 0.423489725255 -768.447005257598 -0.448727597963 -768.491281271497 -0.044276013898 -768.492489276438 -0.001208004942 -768.492601556645 -0.000112280207 -768.492604184327 -0.000002627682 -768.492682179633 -0.000077995306 -768.492682429817 -0.000000250184 -768.492682474163 -0.000000044346 -768.492682647758 -0.000000173595 -768.492682658585 -0.000000010827 -768.492682659251 -0.000000000666 -768.492682659341 -0.000000000090 -768.492682659341 -0.000000000001 -768.492682659 17 7.644368132789e+02 -4.298154702986e+03 1.509272120236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185693. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.95D+02 9.76D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.06D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 3.50D-01 5.49D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.15D-04 1.05D-03. 76 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 4.75D-08 2.80D-05. 10 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 5.56D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.45D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.331 3.698 209.302 -5.722 12.465 146.157 375.845 2.233 385.451 -18.189 41.679 305.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2364.800S 2017-06-11T14:01:56.000+02:00 -18.79974 -9.97037 -9.96845 -9.92049 -9.91555 -9.91372 -9.91218 -9.91101 -9.91094 -9.90980 -9.90861 -9.90841 -9.90550 -9.90434 -9.90381 -9.90358 -9.90329 -9.90294 -9.90226 -0.98154 -0.79238 -0.77510 -0.76768 -0.70740 -0.69255 -0.67905 -0.67057 -0.66485 -0.65033 -0.57724 -0.56721 -0.55216 -0.54166 -0.53168 -0.51841 -0.49246 -0.46781 -0.44851 -0.43147 -0.42703 -0.41526 -0.40591 -0.40097 -0.39549 -0.39067 -0.37871 -0.37445 -0.36955 -0.35224 -0.35074 -0.33343 -0.32623 -0.32354 -0.31565 -0.31268 -0.30096 -0.29889 -0.29046 -0.28506 -0.23279 -0.22785 -0.22655 -0.22219 -0.21795 -0.19221 -0.04974 -0.04307 -0.03765 -0.03508 -0.03169 -0.02332 0.06214 0.08733 0.09343 0.09812 0.10203 0.10956 0.11863 0.12960 0.13303 0.13338 0.13628 0.13944 0.14401 0.14615 0.15055 0.15719 0.16058 0.16256 0.19062 0.20210 0.20567 0.21395 0.21659 0.21948 0.22668 0.24293 0.24862 0.25478 0.25952 0.27011 0.27171 0.28355 0.28678 0.28904 0.29243 0.29763 0.30808 0.32112 0.32645 0.33444 0.34037 0.34517 0.35271 0.35762 0.36084 0.36146 0.36574 0.36754 0.37187 0.37669 0.37899 0.38495 0.39253 0.39703 0.40218 0.40741 0.41061 0.41603 0.42456 0.42732 0.43221 0.43583 0.44187 0.44861 0.45029 0.45960 0.46324 0.47096 0.47885 0.49151 0.50388 0.50619 0.53579 0.54861 0.56796 0.58566 0.59411 0.60606 0.61398 0.61682 0.62027 0.62740 0.63082 0.64047 0.65501 0.66662 0.67436 0.67889 0.68067 0.71115 0.72856 0.74334 0.81114 0.81842 0.87454 0.89733 0.90642 0.91668 0.91990 0.92561 0.92987 0.93567 0.95377 0.96056 0.97901 0.99334 1.00821 1.02830 1.05300 1.05507 1.08679 1.11588 1.12575 1.15045 1.16086 1.19237 1.19559 1.20989 1.22407 1.25170 1.27262 1.28853 1.33747 1.35016 1.47701 1.48698 1.50943 1.82924 22.26185 22.29457 22.43141 22.52070 22.52883 22.55460 22.55684 22.57729 22.59964 22.62849 22.65235 22.65535 22.66997 22.67742 22.70071 22.76716 22.77760 22.78628 41.58680 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 31 32 33 O C C 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 -0.301523 0.119854 0.320518 0.177625 -0.352502 -0.359113 -0.378625 -0.372732 -0.245578 -0.221198 0.371624 -0.222607 -0.222544 -0.241588 -0.364689 -0.391410 -0.209404 -0.194702 -0.255493 0.250083 0.270225 0.238392 0.240653 0.229916 0.230418 0.225208 0.225002 0.227317 0.266668 0.257162 0.226145 0.228070 0.228830 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 18 19 O C C C C C C C C C C C C C C C C C C -0.301523 0.119854 0.320518 0.177625 -0.102419 -0.088888 -0.140234 -0.132079 -0.015661 0.009219 0.371624 0.002601 0.002458 -0.014271 -0.098020 -0.134248 0.016741 0.033368 -0.026664 0.00000 -1.85224852e-01 2.69089837e-01 2.33966673e-01 2.18330827e+02 3.69793166e+00 2.09301921e+02 -5.72223437e+00 1.24647446e+01 1.46157200e+02 -46.5737 -10.1959 -5.0850 -0.0005 0.0006 0.0009 2.9265 16.5627 34.0271 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 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|A|A|A|A|A|A|A|A|A -46.5622 16.2290 34.0109 54.0126 80.6361 101.6596 184.8526 200.1410 232.2153 269.7980 324.0731 340.3101 388.1617 398.0603 410.3808 465.9601 485.8698 530.5024 551.3277 575.2673 600.6069 609.8286 615.3290 618.8579 690.7192 702.7475 709.6123 747.2542 751.5775 758.3811 766.6328 772.1712 831.6842 850.6522 855.0121 868.5080 902.2104 917.7917 946.6488 965.9212 972.4303 980.9133 984.3886 985.9163 987.7625 993.2216 995.3080 1019.9449 1031.5716 1043.7957 1077.2529 1078.3180 1105.2027 1159.6336 1168.9807 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