Gaussian 09 GINC-KIMIK2034 CBGUSER 000223306 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19703.inp" -scrdir="/scratch/" chk=000223306.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223306 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 16 16 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 15.9949146 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 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 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 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 9 10 10 4 7 8 5 19 20 6 21 22 7 23 24 10 9 12 11 13 15 14 25 14 16 26 17 27 18 28 18 29 30 1.3577 1.4656 1.1981 1.5021 1.3692 1.4349 1.5513 1.1057 1.1056 1.5523 1.102 1.102 1.5035 1.1053 1.1053 1.4347 1.3999 1.4334 1.4415 1.4181 1.4234 1.3649 1.0902 1.4408 1.425 1.0889 1.3768 1.0939 1.378 1.0887 1.4202 1.0888 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 9 4 4 7 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 3 3 6 3 3 9 1 1 8 1 1 2 9 9 13 8 8 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 10 10 9 12 12 8 11 11 2 7 7 13 15 15 14 25 25 14 16 16 13 26 26 17 27 27 18 28 28 18 29 29 17 30 30 121.9924 111.7404 127.3525 120.9071 104.6525 111.3373 111.343 111.5617 111.5667 106.4879 107.0567 110.787 110.7807 110.7858 110.7804 106.6974 104.2647 111.7427 111.7347 111.3342 111.3268 106.5478 112.2856 123.2249 124.4895 117.0205 124.4937 118.4858 122.7611 115.1428 122.0961 110.8967 114.0941 135.0092 117.6972 122.1713 120.1315 120.8897 118.0242 121.0861 119.7117 118.6337 121.6545 121.1194 120.9135 117.9671 120.018 118.3151 121.6668 120.3504 118.9297 120.72 120.1137 120.7296 119.1566 120.7526 120.4549 118.7925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 9 9 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 3 3 6 6 3 3 12 12 3 3 9 9 1 1 8 8 9 9 15 15 9 9 13 13 8 8 25 25 11 11 16 16 11 11 14 14 11 11 27 27 13 13 28 28 15 15 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 9 9 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 11 2 7 5 19 20 5 19 20 6 10 6 10 9 12 9 12 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 3 10 3 10 3 10 1 2 1 2 1 11 1 11 14 25 14 25 13 15 13 15 14 16 14 16 17 27 17 27 13 26 13 26 12 26 12 26 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -0.0142 179.9864 -179.9922 0.0124 -0.0278 120.6324 -120.697 179.9712 -59.3686 59.302 -0.0018 179.9959 179.9991 -0.0032 -179.9966 0.0033 0.0023 -179.9978 0.0451 120.9434 -120.843 -120.466 0.4324 118.6459 120.5656 -118.5361 -0.3225 -0.0458 -120.4121 120.3075 -120.9449 118.6887 -0.5916 120.8425 0.4762 -118.8042 0.0305 -179.9671 120.6705 -59.3272 -120.5961 59.4063 -0.0038 -179.9977 179.9936 -0.0003 0.0065 -179.9942 -179.9935 0.0059 179.9961 -0.0053 -0.0039 179.9947 179.9962 -0.0061 -0.0033 179.9945 -0.0013 179.9977 -179.9991 -0.0002 -179.9978 0.0024 -0.0001 -179.9999 -0.0005 179.9984 -179.9991 -0.0002 0.0032 -179.9958 -179.9957 0.0053 0.0004 -179.9998 179.9993 -0.0009 0.0001 180.0 179.9999 -0.0002 -0.0004 179.9993 179.9998 -0.0004 0.0001 -179.9996 -179.9997 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 8778 NPrTT= 45564 LenC2= 7967 LenP2D= 26744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.01030 0.01249 0.01405 0.01496 0.01618 0.01665 0.01686 0.01741 0.01763 0.01843 0.01899 0.01966 0.01968 0.02024 0.02052 0.02083 0.02103 0.02155 0.02221 0.02245 0.03113 0.03242 0.04787 0.05094 0.05748 0.05749 0.07399 0.07485 0.08342 0.08434 0.09550 0.11176 0.12698 0.16000 0.16000 0.16000 0.16002 0.16021 0.17216 0.22010 0.22104 0.22445 0.22762 0.24282 0.24594 0.24684 0.25000 0.25047 0.25134 0.27007 0.27328 0.28810 0.29983 0.31433 0.32082 0.33064 0.33090 0.33101 0.33108 0.33462 0.33477 0.34373 0.34753 0.34816 0.34947 0.34957 0.35007 0.36693 0.37879 0.38942 0.39575 0.39667 0.39900 0.41061 0.42053 0.43023 0.45444 0.46983 0.47935 0.49483 0.50692 0.54020 1.00010 RFO step: Lambda=-1.73640415D-05. 1 2 3 0.00143456 0.00000191 0.00000000 0.00000157 0.00000095 0.00000095 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 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 A56 A57 A58 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.62745 2.80003 2.35371 2.86646 2.61555 2.73040 2.96484 2.09279 2.09277 2.96373 2.08471 2.08472 2.86149 2.08995 2.08996 2.73663 2.67877 2.71854 2.71607 2.73380 2.70376 2.62464 2.06958 2.72159 2.70464 2.07066 2.64241 2.06655 2.64347 2.07193 2.70141 2.06970 2.07022 2.13899 1.94034 2.21791 2.12493 1.82817 1.93511 1.93507 1.95596 1.95614 1.85537 1.87075 1.93040 1.93037 1.93200 1.93186 1.86928 1.81242 1.96247 1.96253 1.93835 1.93835 1.85210 1.97310 2.14459 2.16550 2.04604 2.16502 2.07212 2.12209 2.03301 2.12808 2.03146 1.98973 2.26200 2.05857 2.13337 2.09124 2.10962 2.07231 2.10125 2.08844 2.06883 2.12591 2.10953 2.10164 2.07201 2.09724 2.07059 2.11535 2.10887 2.07403 2.10028 2.10094 2.09390 2.08835 2.09925 2.09565 2.08829 -0.00002 -3.14157 -3.14135 0.00019 -0.00062 2.11255 -2.11399 3.14097 -1.02904 1.02761 -0.00012 -3.14158 3.14147 0.00001 -3.14143 0.00005 0.00017 -3.14153 0.00109 2.10878 -2.10641 -2.09826 0.00944 2.07743 2.10048 -2.07501 -0.00702 -0.00114 -2.09807 2.09581 -2.10782 2.07843 -0.01087 2.10542 0.00849 -2.08081 0.00081 -3.14093 2.11400 -1.02774 -2.11245 1.02900 -0.00018 3.14134 3.14156 -0.00010 -0.00016 3.14139 3.14153 -0.00011 -3.14153 0.00003 -0.00005 3.14152 -3.14147 0.00020 0.00017 -3.14135 -0.00008 3.14156 3.14144 -0.00010 3.14158 0.00001 0.00006 -3.14150 0.00013 -3.14155 -3.14143 0.00006 -0.00007 -3.14157 3.14147 -0.00003 0.00008 -3.14157 -3.14146 0.00008 0.00000 -3.14157 3.14157 0.00000 -0.00002 3.14153 -3.14155 -0.00001 -0.00002 -3.14157 3.14155 0.00000 0.00105 -0.00213 -0.00001 -0.00015 0.00007 0.00037 -0.00009 -0.00004 -0.00004 0.00010 -0.00001 -0.00001 -0.00023 -0.00002 -0.00002 0.00045 -0.00077 0.00020 0.00021 -0.00010 0.00011 -0.00023 0.00001 0.00017 0.00019 -0.00003 -0.00020 0.00003 -0.00019 -0.00007 0.00020 -0.00006 -0.00001 0.00053 0.00017 0.00001 -0.00018 -0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00006 0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00015 0.00006 0.00009 -0.00007 0.00020 -0.00013 -0.00021 -0.00004 0.00025 0.00086 -0.00013 -0.00073 -0.00007 0.00012 -0.00005 0.00008 -0.00008 0.00000 -0.00015 0.00006 0.00009 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 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 0.00257 -0.00451 0.00189 0.00031 -0.00062 -0.00004 0.00020 -0.00005 -0.00005 -0.00020 -0.00011 -0.00011 -0.00041 -0.00006 -0.00006 -0.00029 0.00006 -0.00088 -0.00127 0.00116 -0.00030 0.00063 -0.00017 -0.00121 -0.00053 -0.00005 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0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00186 -0.00605 0.00017 -0.00017 0.00017 0.00089 -0.00048 -0.00004 -0.00004 0.00083 0.00006 0.00006 -0.00079 -0.00007 -0.00006 0.00172 -0.00132 0.00056 0.00007 -0.00020 0.00027 -0.00040 0.00019 0.00088 0.00050 -0.00003 -0.00028 0.00017 -0.00012 -0.00014 0.00063 -0.00008 0.00003 0.00163 0.00098 -0.00006 -0.00091 -0.00037 0.00069 0.00071 -0.00032 -0.00033 -0.00032 -0.00024 -0.00020 -0.00021 0.00083 0.00082 -0.00097 0.00061 0.00014 0.00013 -0.00019 -0.00021 -0.00047 -0.00097 0.00044 0.00053 -0.00010 0.00062 -0.00053 -0.00052 -0.00058 0.00109 0.00348 -0.00055 -0.00294 -0.00043 0.00028 0.00015 -0.00002 -0.00021 0.00022 -0.00033 0.00002 0.00031 0.00021 -0.00017 -0.00004 -0.00001 -0.00006 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0.00027 -0.00008 -0.00005 -0.00003 0.00000 0.00005 0.00004 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63188 2.78946 2.35577 2.86661 2.61511 2.73125 2.96456 2.09271 2.09269 2.96435 2.08466 2.08467 2.86028 2.08983 2.08984 2.73807 2.67751 2.71821 2.71486 2.73476 2.70373 2.62487 2.06960 2.72127 2.70461 2.07058 2.64221 2.06663 2.64340 2.07183 2.70131 2.06961 2.07014 2.13887 1.94108 2.21851 2.12360 1.82752 1.93563 1.93560 1.95573 1.95590 1.85547 1.87075 1.93009 1.93004 1.93246 1.93230 1.86903 1.81265 1.96277 1.96282 1.93810 1.93808 1.85181 1.97279 2.14386 2.16654 2.04648 2.16560 2.07110 2.12136 2.03193 2.12990 2.03434 1.99220 2.25664 2.05786 2.13442 2.09091 2.10976 2.07274 2.10069 2.08784 2.06868 2.12666 2.10992 2.10063 2.07264 2.09752 2.07096 2.11470 2.10905 2.07417 2.09996 2.10098 2.09320 2.08900 2.09922 2.09516 2.08880 -0.00003 3.14158 -3.14157 0.00032 -0.00076 2.11201 -2.11373 3.14082 -1.02959 1.02786 -0.00007 -3.14150 3.14152 0.00009 -3.14137 0.00006 0.00022 -3.14154 0.00126 2.10933 -2.10658 -2.09817 0.00989 2.07717 2.10076 -2.07436 -0.00708 -0.00129 -2.09821 2.09564 -2.10785 2.07841 -0.01093 2.10513 0.00820 -2.08113 0.00087 -3.14089 2.11442 -1.02733 -2.11273 1.02870 -0.00035 3.14159 3.14143 0.00017 -0.00024 3.14133 3.14150 -0.00011 -3.14148 0.00008 -0.00005 3.14150 -3.14144 0.00023 0.00017 -3.14135 -0.00008 3.14157 3.14144 -0.00010 3.14157 0.00001 0.00006 -3.14151 0.00014 -3.14155 -3.14142 0.00008 -0.00007 -3.14157 3.14146 -0.00003 0.00008 -3.14157 -3.14145 0.00008 0.00000 -3.14156 3.14157 0.00000 -0.00002 3.14153 -3.14156 -0.00001 -0.00002 -3.14157 3.14155 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002132 0.000223 0.007835 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.843258e-05 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 9 10 10 4 7 8 5 19 20 6 21 22 7 23 24 10 9 12 11 13 15 14 25 14 16 26 17 27 18 28 18 29 30 1.3904 1.4817 1.2455 1.5169 1.3841 1.4449 1.5689 1.1075 1.1074 1.5683 1.1032 1.1032 1.5142 1.106 1.106 1.4482 1.4175 1.4386 1.4373 1.4467 1.4308 1.3889 1.0952 1.4402 1.4312 1.0957 1.3983 1.0936 1.3989 1.0964 1.4295 1.0952 1.0955 -DE/DX = 0.001|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A55 A56 A57 A58 9 4 4 7 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 3 3 6 3 3 9 1 1 8 1 1 2 9 9 13 8 8 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 10 10 9 12 12 8 11 11 2 7 7 13 15 15 14 25 25 14 16 16 13 26 26 17 27 27 18 28 28 18 29 29 17 30 30 122.5552 111.1735 127.0768 121.7497 104.7462 110.8737 110.8713 112.0684 112.0788 106.3047 107.186 110.6039 110.6023 110.6955 110.6872 107.1019 103.8441 112.4412 112.4445 111.0595 111.0592 106.1177 113.0501 122.8757 124.0742 117.2294 124.0468 118.7238 121.587 116.4828 121.9301 116.394 114.0029 129.6031 117.9475 122.2332 119.8194 120.8726 118.7345 120.3929 119.6589 118.5353 121.8058 120.8671 120.4153 118.7175 120.1631 118.6362 121.2007 120.8293 118.8334 120.3373 120.3747 119.9717 119.6536 120.2782 120.0717 119.6501 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0007|-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 = 0.0|-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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 9 9 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 3 3 6 6 3 3 12 12 3 3 9 9 1 1 8 8 9 9 15 15 9 9 13 13 8 8 25 25 11 11 16 16 11 11 14 14 11 11 27 27 13 13 28 28 15 15 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 9 9 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 11 2 7 5 19 20 5 19 20 6 10 6 10 9 12 9 12 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 3 10 3 10 3 10 1 2 1 2 1 11 1 11 14 25 14 25 13 15 13 15 14 16 14 16 17 27 17 27 13 26 13 26 12 26 12 26 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -0.001 180.0015 -179.986 0.0107 -0.0357 121.0399 -121.1225 179.9645 -58.9599 58.8777 -0.0069 -179.999 179.9929 0.0008 -179.9908 0.0031 0.0095 -179.9967 0.0624 120.8243 -120.6886 -120.2213 0.5407 119.0278 120.3488 -118.8893 -0.4022 -0.0653 -120.2106 120.0813 -120.7692 119.0855 -0.6226 120.6318 0.4866 -119.2215 0.0462 -179.9618 121.1231 -58.8849 -121.0346 58.9574 -0.0105 179.9856 179.9983 -0.0056 -0.0093 179.9881 179.9966 -0.006 -179.9965 0.002 -0.0028 179.9958 -179.9929 0.0115 0.0096 -179.986 -0.0045 179.9984 179.9912 -0.0059 179.999 0.0006 0.0035 -179.9949 0.0077 -179.9978 -179.9908 0.0036 -0.0039 -179.9985 179.993 -0.0015 0.0048 -179.9986 -179.9922 0.0044 0.0001 -179.9985 179.9985 -0.0001 -0.0012 179.9962 -179.9978 -0.0004 -0.0013 -179.9987 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199064 0.000000 2.789851 3.628224 0.000000 4.283513 4.812014 1.502084 0.000000 4.796611 4.592237 2.416944 1.551290 0.000000 3.867985 3.157860 2.386758 2.495729 1.552266 0.000000 2.433717 2.434152 1.369171 2.377905 2.412534 1.503542 0.000000 2.420790 4.070757 1.434872 2.632571 3.823970 3.746959 2.439609 0.000000 1.357700 3.461233 2.417401 3.853938 4.782506 4.271088 2.775088 1.399931 0.000000 1.465559 1.198095 2.466909 3.753563 3.808034 2.600381 1.434702 2.892465 2.469741 0.000000 2.363163 4.555757 3.766578 5.110564 6.172081 5.712446 4.214784 2.486451 1.441549 3.746465 0.000000 3.702718 5.497094 2.538275 3.157971 4.626330 4.921571 3.775316 1.433359 2.434829 4.324533 2.849775 0.000000 3.652815 5.845750 4.278308 5.365287 6.662426 6.509604 5.075677 2.845394 2.447363 4.914440 1.418142 2.443660 0.000000 4.158778 6.217834 3.771432 4.521215 5.972248 6.148638 4.873220 2.434383 2.802388 5.125424 2.472321 1.364896 1.440780 0.000000 2.776390 4.722630 4.923814 6.354717 7.259313 6.566756 5.075029 3.791934 2.507812 4.236060 1.423380 4.273051 2.462460 3.777089 0.000000 4.808242 6.999019 5.702810 6.770565 8.086222 7.913430 6.460498 4.270334 3.750293 6.171094 2.445087 3.747881 1.424972 2.502255 2.815586 0.000000 4.152787 6.064891 6.159281 7.533195 8.539071 7.918572 6.420108 4.911791 3.756593 5.612795 2.425343 5.093082 2.824243 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AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321127 0.000000 2.808721 3.669335 0.000000 4.316466 4.832364 1.516867 0.000000 4.834338 4.568830 2.444164 1.568926 0.000000 3.899564 3.104529 2.418635 2.524938 1.568339 0.000000 2.457309 2.438884 1.384091 2.394417 2.426745 1.514233 0.000000 2.450989 4.169575 1.444866 2.651636 3.859793 3.790445 2.471437 0.000000 1.390389 3.602990 2.443639 3.892557 4.837218 4.329897 2.823027 1.417546 0.000000 1.481712 1.245530 2.487755 3.782655 3.834794 2.616724 1.448164 2.930509 2.519095 0.000000 2.404420 4.723176 3.785718 5.139778 6.219429 5.767128 4.258999 2.496063 1.437282 3.798588 0.000000 3.745981 5.605381 2.546492 3.164836 4.652085 4.960710 3.805792 1.438587 2.457450 4.368476 2.869374 0.000000 3.720829 6.028442 4.309342 5.397708 6.716899 6.578835 5.136340 2.865976 2.471350 4.989102 1.446666 2.460839 0.000000 4.222900 6.372701 3.804151 4.552543 6.023687 6.214601 4.930516 2.459489 2.832987 5.194905 2.495798 1.388897 1.440205 0.000000 2.820627 4.917872 4.953774 6.395781 7.319634 6.633696 5.130708 3.811478 2.511278 4.298062 1.430766 4.299953 2.489671 3.802079 0.000000 4.878152 7.196408 5.739933 6.809632 8.147006 7.988481 6.526576 4.297091 3.774671 6.250190 2.473752 3.775190 1.431235 2.509060 2.841886 0.000000 4.218663 6.283884 6.207477 7.590062 8.617302 8.005836 6.496204 4.948109 3.780101 5.696330 2.452111 5.133122 2.853116 4.293149 1.398305 2.452928 0.000000 5.076594 7.306187 6.540066 7.769897 8.983851 8.606467 7.099055 5.145219 4.276760 6.543304 2.840056 4.922004 2.461166 3.785895 2.453630 1.398863 1.429522 0.000000 4.864022 5.532980 2.173581 1.107459 2.234639 3.292576 3.150974 2.985307 4.288846 4.465022 5.410352 3.174434 5.490519 4.512612 6.717752 6.853943 7.835096 7.895063 0.000000 4.864003 5.533649 2.173542 1.107447 2.234760 3.293561 3.151464 2.984772 4.288446 4.465445 5.409686 3.173428 5.489601 4.511566 6.717118 6.852941 7.834312 7.894121 1.772440 0.000000 5.556285 5.188328 3.203317 2.212850 1.103183 2.213501 3.188094 4.561275 5.558293 4.535437 6.918395 5.257150 7.371713 6.624803 8.023038 8.790346 9.309157 9.652236 2.373256 2.962510 0.000000 5.554680 5.187147 3.202342 2.212833 1.103187 2.213398 3.187038 4.560052 5.556740 4.534106 6.916705 5.256138 7.370192 6.623609 8.021130 8.788733 9.307197 9.650408 2.963152 2.373402 1.774772 0.000000 4.293543 3.142778 3.172700 3.294845 2.237646 1.105952 2.172458 4.466804 4.875369 2.939267 6.287075 5.663059 7.171209 6.879278 7.050792 8.556689 8.429937 9.104933 4.202495 3.812770 2.966776 2.380274 0.000000 4.293803 3.143574 3.172154 3.293975 2.237694 1.105959 2.172460 4.466288 4.875238 2.939722 6.286983 5.662316 7.170838 6.878620 7.051021 8.556375 8.430129 9.104870 3.810342 4.202603 2.380495 2.967466 1.767878 0.000000 4.631112 6.252260 2.784125 2.830108 4.397999 5.049014 4.160965 2.187187 3.443578 5.008342 3.964465 1.095172 3.456687 2.160451 5.395099 4.666383 6.204099 5.900260 2.649258 2.648039 4.910294 4.909665 5.778385 5.777456 0.000000 5.318463 7.458169 4.702925 5.222169 6.758550 7.120078 5.915031 3.455901 3.928694 6.269042 3.480823 2.161167 2.188923 1.095747 4.675170 2.732980 4.925053 4.126184 5.051658 5.050496 7.303224 7.302179 7.799098 7.798323 2.497712 0.000000 2.466480 4.213412 5.044404 6.549601 7.260721 6.362413 4.919867 4.146431 2.733465 3.838324 2.177771 4.929654 3.472383 4.670828 1.093570 3.935367 2.176112 3.453512 6.964544 6.964071 7.965459 7.963480 6.690459 6.690955 6.006531 5.622684 0.000000 5.850074 8.170206 6.364238 7.265769 8.696075 8.704629 7.292963 4.929357 4.650556 7.164056 3.465173 4.114805 2.182692 2.731782 3.938306 1.096420 3.450081 2.169864 7.211196 7.210098 9.303648 9.302167 9.305718 9.305255 4.822853 2.496754 5.031779 0.000000 4.872472 6.722073 7.115165 8.542637 9.482914 8.751020 7.261962 5.926463 4.671536 6.309777 3.446247 6.204608 3.948290 5.388370 2.164480 3.439426 1.095240 2.189139 8.820806 8.820049 10.176323 10.174254 9.116884 9.117250 7.282720 6.002145 2.512003 4.348132 0.000000 6.145288 8.343628 7.621267 8.822584 10.063506 9.701955 8.194508 6.214839 5.372273 7.618596 3.935518 5.896461 3.453820 4.672476 3.439969 2.166278 2.189326 1.095513 8.914593 8.913590 10.723833 10.721967 10.194708 10.194658 6.824641 4.828616 4.353741 2.501597 2.513350 0.000000 0.9380396 0.2849138 0.2194374 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= 198 198 198 198 199 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 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= 8778 NPrTT= 45564 LenC2= 7939 LenP2D= 26572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.95D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.067761618863 -766.150431972140 -0.082670353277 -766.178376130841 -0.027944158701 -765.914575158344 0.263800972497 -766.350403954875 -0.435828796531 -766.366215543185 -0.015811588310 -766.369769444194 -0.003553901010 -766.370306930294 -0.000537486100 -766.370345717884 -0.000038787590 -766.370352609520 -0.000006891636 -766.370349963732 0.000002645789 -766.370349822334 0.000000141398 -766.370350308561 -0.000000486227 -766.370350402284 -0.000000093722 -766.370350423981 -0.000000021698 -766.370350427522 -0.000000003541 -766.370350427571 -0.000000000049 -766.370350427579 -0.000000000008 -766.370350427609 -0.000000000030 -766.370350428 19 7.634163071110e+02 -4.215459696048e+03 1.470278700677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57996007e-02 -1.93795513e+00 8.04549810e-03 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 8 8 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 0.001604543 -0.000622727 -0.000016687 -0.041255855 0.071248073 0.000016839 0.008105676 -0.006307160 -0.000026920 -0.000399249 -0.007814077 0.000029570 -0.007678384 -0.003134410 0.000114979 -0.007108794 0.007287312 -0.000019701 -0.011881770 0.005644896 0.000083530 -0.000973583 -0.006682965 0.000027885 0.023043704 -0.003511663 -0.000166269 0.029010473 -0.044423217 -0.000033716 -0.011609491 0.005345709 0.000066261 -0.017409088 -0.001651487 0.000145965 0.003773692 -0.014050787 0.000031407 0.018848335 -0.000389866 -0.000149993 -0.016250668 0.007618488 0.000102732 -0.005552387 -0.011049330 0.000091419 0.012264622 0.003400476 -0.000114685 0.013381694 0.007732800 -0.000142153 0.001491238 -0.001038562 -0.000332128 0.001510215 -0.001033925 0.000315656 -0.000564745 -0.000269975 -0.000617149 -0.000543394 -0.000251974 0.000608499 -0.000305426 0.001636750 -0.000310706 -0.000295097 0.001639375 0.000324548 -0.001085269 -0.003556284 0.000026008 0.001815367 -0.004433866 0.000003427 0.000432634 0.000030278 -0.000002223 0.002404615 -0.004402468 -0.000000989 0.001647745 0.003970369 -0.000031031 0.003578646 -0.000929785 -0.000024376 0.071248073 0.011887493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.380769216750 -766.380819639155 -0.000050422404 -766.380476063596 0.000343575559 -766.380858161257 -0.000382097661 -766.380883107973 -0.000024946715 -766.380883339832 -0.000000231860 -766.380883358304 -0.000000018472 -766.380883359863 -0.000000001559 -766.380883360111 -0.000000000248 -766.380883360150 -0.000000000039 -766.380883360131 0.000000000019 -766.380883360 11 7.625690699690e+02 -4.188445155839e+03 1.457275345965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.819259 -18.755282 -10.026990 -9.985922 -9.942200 -9.934705 -9.931512 -9.930305 -9.928550 -9.923467 -9.919032 -9.918279 -9.918002 -9.916800 -9.915435 -9.913575 -9.910264 -9.910035 -1.007500 -0.944795 -0.810324 -0.797467 -0.758700 -0.713902 -0.704911 -0.682893 -0.668481 -0.651158 -0.590659 -0.578139 -0.575409 -0.548251 -0.530718 -0.504246 -0.488764 -0.471354 -0.447197 -0.439239 -0.422119 -0.409890 -0.406197 -0.390821 -0.388474 -0.379130 -0.374792 -0.370983 -0.361995 -0.355686 -0.338425 -0.331365 -0.324126 -0.321644 -0.317906 -0.315666 -0.310414 -0.293964 -0.293363 -0.261226 -0.244890 -0.230180 -0.221526 -0.195683 -0.097385 -0.077041 -0.041913 -0.018860 0.018247 0.057058 0.070164 0.072603 0.074137 0.092009 0.103971 0.107855 0.119585 0.122567 0.127902 0.131107 0.132433 0.144285 0.149083 0.160236 0.165273 0.177167 0.190813 0.204795 0.208742 0.211452 0.222861 0.227396 0.234656 0.240528 0.242630 0.244814 0.261155 0.262636 0.263007 0.274020 0.276667 0.285234 0.288139 0.293621 0.295403 0.308208 0.320916 0.321270 0.330106 0.340987 0.345132 0.348103 0.353360 0.359273 0.367422 0.370130 0.372423 0.379549 0.380451 0.387940 0.396555 0.397872 0.407244 0.409959 0.419630 0.428107 0.434620 0.445847 0.449733 0.471535 0.489762 0.492053 0.500001 0.503835 0.530427 0.536396 0.537609 0.542107 0.569864 0.576364 0.578886 0.587604 0.594807 0.627285 0.645108 0.665781 0.682360 0.702071 0.741229 0.761770 0.772180 0.778820 0.804032 0.820489 0.860037 0.862764 0.879793 0.912087 0.921471 0.934403 0.946994 0.951248 0.970507 0.980866 0.993169 1.007286 1.014735 1.018901 1.028307 1.066075 1.098605 1.119674 1.130144 1.152000 1.159805 1.187460 1.189333 1.213367 1.228819 1.246759 1.283761 1.306081 1.330516 1.417976 1.469666 1.507049 1.687102 1.744944 22.249097 22.449536 22.490368 22.534544 22.559857 22.567196 22.574495 22.615305 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85926 0.95122 0.90522 1.07122 1.12809 1.21820 0.25367 0.28972 0.45805 1.13254 0.85913 0.97914 0.85304 1.25286 1.08637 1.03360 0.40038 0.22251 0.37266 1.17445 0.81366 0.76046 0.41821 0.92034 0.92176 0.72521 -0.12574 -0.03726 0.20765 1.17426 0.81418 0.72263 0.66041 0.84677 0.90150 0.92772 0.09481 0.16234 0.23216 1.17431 0.81425 0.72253 0.63730 0.87483 0.83995 0.93399 0.13133 0.08004 0.24174 1.17427 0.81420 0.72387 0.65844 0.85970 0.87614 0.93696 0.12958 0.10290 0.24719 1.17434 0.81381 0.75040 0.45075 0.90563 0.90096 0.80150 0.00062 -0.04893 0.23918 1.17424 0.81382 0.74580 0.45880 0.91363 0.91364 0.81836 -0.12373 -0.20640 0.23049 1.17440 0.81362 0.76753 0.38762 0.92695 0.80658 0.80513 -0.00786 0.08589 0.19689 1.17461 0.81377 0.79589 0.25997 0.76272 0.91786 0.76880 0.17174 0.09880 0.17016 1.17429 0.81376 0.74911 0.47133 0.90271 0.92639 0.79689 -0.10046 -0.16281 0.22984 1.17435 0.81398 0.74732 0.58239 0.93483 0.92044 0.76408 0.09390 0.13415 0.25236 1.17436 0.81381 0.75568 0.46034 0.92594 0.91163 0.76613 -0.13582 -0.30485 0.20438 1.17435 0.81398 0.74802 0.57236 0.92813 0.92504 0.76698 0.17827 0.12725 0.25004 1.17437 0.81400 0.75373 0.55248 0.92968 0.94077 0.74252 0.05949 0.17724 0.22818 1.17437 0.81399 0.75213 0.55608 0.91290 0.94201 0.75928 0.07837 0.18554 0.25072 1.17441 0.81413 0.75441 0.53627 0.92587 0.92853 0.75016 0.01974 0.08646 0.24526 1.17442 0.81413 0.75575 0.53722 0.94335 0.91287 0.74504 0.14819 -0.03677 0.24245 0.51074 0.24885 0.51075 0.24887 0.51566 0.25339 0.51566 0.25334 0.51083 0.24248 0.51083 0.24248 0.51633 0.24243 0.51508 0.24553 0.51155 0.20385 0.51566 0.24025 0.51541 0.25002 0.51564 0.25349 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 O O 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 -0.267033 -0.192225 0.221249 -0.536787 -0.450264 -0.523246 0.011746 0.261348 0.043254 0.065699 0.198946 -0.417812 0.428383 -0.484427 -0.372456 -0.425403 -0.235239 -0.236633 0.240411 0.240388 0.230948 0.230995 0.246695 0.246696 0.241243 0.239391 0.284598 0.244089 0.234571 0.230874 0.00000 2.04308131e-01 -2.04262462e+00 7.71154680e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5193 -5.1918 0.0196 5.2178 -84.3989 -107.2069 -106.6978 10.9089 -0.2230 -0.1176 15.0356 -7.7724 -7.2632 10.9089 -0.2230 -0.1176 36.5677 -47.6593 -2.0032 45.4993 -18.4850 -1.0557 -15.4381 6.6411 -0.8536 0.0115 -4339.7179 -1528.7949 -133.0755 35.4676 14.1643 77.8210 2.1624 19.6454 3.4488 -1033.0121 -866.8883 -276.2041 0.2060 5.9703 -10.7548 0 -766.3808834 5.917E-9 5.391E-4 11.1786125,-5.7785729,-5.4000395,8.1105182,-0.1658182,-0.0874626 C01 [X(C16H12O2)] 0.2043081 -2.0426246 0.0077115 @ -0.002875548 0.000531210 0.000022485 -0.000630829 -0.000242974 0.000011174 -0.000712567 -0.000136031 0.000006312 0.000198836 0.000088103 0.000000556 0.000102983 0.000018448 -0.000003259 0.000366386 -0.000036695 0.000002460 -0.000511191 0.000000190 0.000006892 0.000362414 0.000783603 -0.000006716 0.000238450 -0.001760550 0.000008204 0.003242551 0.000810894 -0.000040967 0.000067410 0.000001694 -0.000000829 0.000521747 -0.000079543 -0.000004271 0.000003352 0.000246600 -0.000001653 -0.000402428 -0.000144232 0.000003982 0.000342266 -0.000000229 -0.000003132 0.000372061 0.000041258 -0.000003628 -0.000241954 0.000269303 0.000000086 -0.000063406 -0.000353340 0.000001446 -0.000052675 -0.000009609 0.000047716 -0.000054165 -0.000011317 -0.000048362 -0.000050666 -0.000060649 0.000067309 -0.000050180 -0.000060807 -0.000061995 -0.000020201 0.000006878 -0.000035877 -0.000018720 0.000007037 0.000034009 -0.000035774 0.000010089 0.000000405 -0.000010632 0.000031554 -0.000000287 -0.000016912 0.000022633 -0.000000462 -0.000037729 0.000060882 -0.000000561 -0.000020781 -0.000057817 -0.000000256 -0.000012095 0.000023419 -0.000000778 224.1699999999999 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223306 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16689.inp" -scrdir="/scratch/" chk=000223306-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223306 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 16 16 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 15.9949146 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 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 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| 0.003256 0.000541 0.014486 0.004061 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.679296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.2198644534 204 480 204 62 62 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321127 0.000000 2.808722 3.669334 0.000000 4.316466 4.832364 1.516867 0.000000 4.834338 4.568830 2.444164 1.568926 0.000000 3.899564 3.104529 2.418635 2.524938 1.568339 0.000000 2.457309 2.438884 1.384091 2.394417 2.426745 1.514232 0.000000 2.450989 4.169574 1.444867 2.651636 3.859793 3.790445 2.471437 0.000000 1.390389 3.602990 2.443639 3.892558 4.837218 4.329897 2.823028 1.417546 0.000000 1.481711 1.245530 2.487755 3.782655 3.834794 2.616724 1.448164 2.930508 2.519095 0.000000 2.404420 4.723176 3.785718 5.139778 6.219429 5.767127 4.259000 2.496063 1.437282 3.798588 0.000000 3.745981 5.605381 2.546493 3.164836 4.652085 4.960710 3.805793 1.438588 2.457450 4.368476 2.869374 0.000000 3.720829 6.028442 4.309342 5.397707 6.716899 6.578834 5.136340 2.865977 2.471349 4.989102 1.446666 2.460838 0.000000 4.222900 6.372701 3.804151 4.552544 6.023687 6.214601 4.930517 2.459490 2.832988 5.194905 2.495798 1.388897 1.440205 0.000000 2.820627 4.917871 4.953774 6.395781 7.319633 6.633695 5.130708 3.811477 2.511277 4.298061 1.430766 4.299952 2.489671 3.802079 0.000000 4.878152 7.196408 5.739934 6.809632 8.147006 7.988482 6.526576 4.297092 3.774671 6.250190 2.473753 3.775190 1.431235 2.509060 2.841886 0.000000 4.218662 6.283884 6.207477 7.590061 8.617302 8.005835 6.496204 4.948109 3.780101 5.696330 2.452111 5.133121 2.853116 4.293149 1.398305 2.452928 0.000000 5.076594 7.306186 6.540066 7.769897 8.983851 8.606467 7.099056 5.145219 4.276760 6.543303 2.840056 4.922004 2.461166 3.785894 2.453630 1.398863 1.429523 0.000000 4.864022 5.532980 2.173581 1.107459 2.234639 3.292576 3.150974 2.985306 4.288846 4.465021 5.410352 3.174435 5.490519 4.512612 6.717751 6.853943 7.835096 7.895062 0.000000 4.864003 5.533650 2.173542 1.107448 2.234760 3.293561 3.151464 2.984772 4.288447 4.465445 5.409686 3.173429 5.489601 4.511566 6.717118 6.852941 7.834312 7.894120 1.772441 0.000000 5.556285 5.188329 3.203316 2.212850 1.103183 2.213501 3.188094 4.561275 5.558293 4.535437 6.918395 5.257151 7.371713 6.624803 8.023038 8.790346 9.309156 9.652237 2.373256 2.962510 0.000000 5.554681 5.187148 3.202342 2.212833 1.103187 2.213398 3.187038 4.560053 5.556741 4.534107 6.916705 5.256139 7.370192 6.623609 8.021130 8.788733 9.307197 9.650408 2.963152 2.373403 1.774771 0.000000 4.293543 3.142778 3.172699 3.294845 2.237647 1.105952 2.172457 4.466803 4.875369 2.939267 6.287075 5.663060 7.171209 6.879278 7.050791 8.556689 8.429937 9.104932 4.202495 3.812770 2.966776 2.380275 0.000000 4.293803 3.143575 3.172153 3.293975 2.237694 1.105959 2.172459 4.466288 4.875238 2.939722 6.286983 5.662316 7.170838 6.878620 7.051020 8.556375 8.430129 9.104870 3.810341 4.202602 2.380495 2.967466 1.767878 0.000000 4.631112 6.252260 2.784125 2.830108 4.397998 5.049014 4.160965 2.187187 3.443578 5.008341 3.964465 1.095172 3.456686 2.160452 5.395098 4.666383 6.204098 5.900260 2.649258 2.648039 4.910294 4.909665 5.778385 5.777456 0.000000 5.318463 7.458169 4.702926 5.222169 6.758550 7.120078 5.915032 3.455901 3.928694 6.269042 3.480823 2.161167 2.188922 1.095746 4.675169 2.732979 4.925053 4.126184 5.051658 5.050496 7.303224 7.302179 7.799098 7.798322 2.497712 0.000000 2.466479 4.213411 5.044403 6.549601 7.260721 6.362413 4.919867 4.146431 2.733464 3.838323 2.177771 4.929653 3.472383 4.670828 1.093570 3.935367 2.176111 3.453512 6.964543 6.964070 7.965459 7.963480 6.690459 6.690954 6.006531 5.622683 0.000000 5.850073 8.170206 6.364238 7.265768 8.696075 8.704628 7.292963 4.929358 4.650556 7.164055 3.465173 4.114805 2.182692 2.731781 3.938306 1.096420 3.450081 2.169864 7.211196 7.210097 9.303648 9.302167 9.305717 9.305255 4.822853 2.496754 5.031778 0.000000 4.872472 6.722073 7.115165 8.542637 9.482914 8.751020 7.261962 5.926463 4.671535 6.309777 3.446247 6.204607 3.948290 5.388370 2.164481 3.439426 1.095240 2.189139 8.820806 8.820048 10.176323 10.174255 9.116883 9.117250 7.282719 6.002145 2.512003 4.348132 0.000000 6.145288 8.343628 7.621268 8.822584 10.063506 9.701955 8.194508 6.214839 5.372273 7.618596 3.935519 5.896461 3.453821 4.672476 3.439970 2.166278 2.189327 1.095513 8.914594 8.913590 10.723834 10.721968 10.194708 10.194658 6.824641 4.828616 4.353741 2.501597 2.513350 0.000000 C16H12O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,5,16,15,4,6,14,12,13,11,3,8,7,9,10,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s3;s1s8;s1s2s7;s9;s8;s11;s12s13;s11;s13;s15;s16s17;s4;s4;s5;s5;s6;s6;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9380396 0.2849138 0.2194374 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= 8778 NPrTT= 45564 LenC2= 7939 LenP2D= 26572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.95D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.087484958159 -766.151308259717 -0.063823301559 -766.152308330430 -0.001000070712 -765.918882321868 0.233426008562 -766.367458375470 -0.448576053602 -766.375014983766 -0.007556608296 -766.380165827163 -0.005150843397 -766.380731968678 -0.000566141514 -766.380808086111 -0.000076117433 -766.380818365689 -0.000010279578 -766.380889121160 -0.000070755470 -766.380888253001 0.000000868158 -766.380889481191 -0.000001228190 -766.380889517849 -0.000000036658 -766.380889586211 -0.000000068362 -766.380889597485 -0.000000011274 -766.380889597597 -0.000000000113 -766.380889597604 -0.000000000007 -766.380889597625 -0.000000000021 -766.380889598 19 7.625690734194e+02 -4.188445206772e+03 1.457275379301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 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= 9.47D-15 1.08D-09 XBig12= 9.04D+02 1.84D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.78D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.14D+00 1.17D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 7.09D-04 2.27D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.94D-07 5.31D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.98D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 3.15D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.849 -5.884 197.723 0.010 0.008 78.823 579.581 -45.007 481.882 0.033 0.025 126.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1996.700S Sun Dec 3 15:34:40 2017 -18.81926 -18.75528 -10.02699 -9.98592 -9.94220 -9.93470 -9.93151 -9.93030 -9.92855 -9.92347 -9.91903 -9.91828 -9.91800 -9.91680 -9.91543 -9.91357 -9.91026 -9.91003 -1.00750 -0.94480 -0.81032 -0.79747 -0.75870 -0.71390 -0.70491 -0.68289 -0.66848 -0.65116 -0.59066 -0.57814 -0.57541 -0.54825 -0.53072 -0.50425 -0.48876 -0.47135 -0.44720 -0.43924 -0.42212 -0.40989 -0.40620 -0.39082 -0.38847 -0.37913 -0.37479 -0.37098 -0.36199 -0.35569 -0.33842 -0.33136 -0.32413 -0.32164 -0.31791 -0.31567 -0.31041 -0.29396 -0.29336 -0.26123 -0.24489 -0.23018 -0.22153 -0.19568 -0.09738 -0.07704 -0.04191 -0.01886 0.01825 0.05706 0.07016 0.07261 0.07414 0.09201 0.10397 0.10785 0.11959 0.12257 0.12790 0.13111 0.13243 0.14429 0.14908 0.16024 0.16527 0.17717 0.19081 0.20480 0.20874 0.21145 0.22286 0.22740 0.23465 0.24053 0.24263 0.24482 0.26116 0.26264 0.26301 0.27402 0.27667 0.28523 0.28814 0.29362 0.29540 0.30821 0.32092 0.32127 0.33011 0.34099 0.34513 0.34810 0.35336 0.35927 0.36742 0.37013 0.37243 0.37955 0.38045 0.38794 0.39656 0.39787 0.40724 0.40996 0.41963 0.42811 0.43462 0.44585 0.44973 0.47154 0.48977 0.49206 0.50000 0.50384 0.53043 0.53640 0.53761 0.54211 0.56987 0.57637 0.57889 0.58761 0.59482 0.62729 0.64511 0.66578 0.68236 0.70207 0.74123 0.76177 0.77218 0.77882 0.80403 0.82049 0.86004 0.86276 0.87979 0.91209 0.92147 0.93440 0.94699 0.95124 0.97051 0.98087 0.99317 1.00729 1.01473 1.01890 1.02830 1.06606 1.09859 1.11967 1.13015 1.15200 1.15980 1.18746 1.18933 1.21336 1.22882 1.24676 1.28376 1.30608 1.33052 1.41798 1.46967 1.50705 1.68711 1.74495 22.24910 22.44954 22.49037 22.53454 22.55986 22.56720 22.57450 22.61531 22.63268 22.66913 22.67893 22.69382 22.73829 22.76048 22.77426 22.81680 41.52329 41.55807 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 O O 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 -0.267030 -0.192227 0.221288 -0.536803 -0.450285 -0.523239 0.011752 0.261397 0.043291 0.065693 0.198953 -0.417869 0.428333 -0.484423 -0.372466 -0.425381 -0.235247 -0.236637 0.240412 0.240388 0.230951 0.230998 0.246686 0.246690 0.241249 0.239391 0.284602 0.244087 0.234572 0.230876 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 O O C C C C C C C C C C C C C C C C -0.267030 -0.192227 0.221288 -0.056003 0.011663 -0.029863 0.011752 0.261397 0.043291 0.065693 0.198953 -0.176621 0.428333 -0.245033 -0.087865 -0.181294 -0.000675 -0.005761 0.00000 1.77393994e-01 -2.04515665e+00 3.72551413e-04 2.99848608e+02 -5.88447343e+00 1.97723345e+02 9.62631575e-03 8.36194162e-03 7.88225100e+01 -101.6209 -7.8013 -7.3418 -4.4923 -0.0009 -0.0005 0.0003 55.4406 84.0681 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 -101.5931 55.4352 84.0591 130.3641 152.1538 165.4255 191.6095 253.9597 263.7689 318.4956 319.3977 374.3961 423.7571 444.1732 470.3126 497.9963 539.0391 549.0589 573.4631 574.0443 618.5486 644.6153 675.9666 707.0781 725.5856 745.5285 749.6957 765.3238 787.2136 803.1439 829.1573 857.8133 883.1223 892.4132 901.5194 924.0823 962.5282 979.3602 981.9387 1001.9447 1025.4262 1031.6353 1034.3823 1055.4863 1132.3009 1143.6718 1152.8210 1174.5232 1191.4594 1193.3670 1225.7478 1235.5486 1238.7772 1252.1125 1273.0062 1297.9640 1316.9036 1355.1946 1378.8473 1412.3061 1423.8088 1438.4150 1453.0575 1463.1865 1475.4590 1485.9092 1508.8932 1559.6187 1603.2015 1610.0330 1631.7240 1690.3795 2979.2331 2996.0996 3022.7527 3028.6994 3039.7345 3087.5605 3124.1818 3130.6459 3140.4135 3155.1748 3158.0905 3175.1393 1.5992 4.8972 4.9712 2.9810 4.9947 4.8128 4.5720 5.6475 5.0771 4.3547 6.9410 6.2596 3.1157 6.3810 3.6087 7.2481 7.2874 3.5438 6.6511 3.3162 7.9955 6.7873 4.3910 3.8187 5.7950 7.1201 1.2014 1.2795 8.6960 3.3793 1.4730 5.8397 5.5596 1.6160 1.5184 2.9897 1.3440 1.3971 5.7962 1.3366 2.5213 3.0822 1.7572 4.5249 2.1671 1.1873 1.3384 1.0848 2.3689 1.2064 1.6056 1.9272 1.0709 1.7967 1.7388 1.6502 2.0324 3.0731 3.4357 3.8146 2.9009 5.5304 1.1460 1.0902 3.3322 1.1016 3.6239 7.6310 6.1800 7.9682 7.1510 12.4831 1.0598 1.0600 1.1018 1.0620 1.1026 1.1048 1.0869 1.0868 1.0903 1.0976 1.0956 1.0982 0.0097 0.0089 0.0207 0.0298 0.0681 0.0776 0.0989 0.2146 0.2081 0.2603 0.4172 0.5170 0.3296 0.7417 0.4703 1.0591 1.2476 0.6294 1.2887 0.6439 1.8024 1.6617 1.1821 1.1249 1.7976 2.3316 0.3978 0.4416 3.1751 1.2843 0.5966 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