Gaussian 09 GINC-KIMIK2019 CBGUSER 000232895 EM64L-G09RevD.01 15-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 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15462.inp" -scrdir="/scratch/" chk=000232895.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 000232895 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 16 12 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 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 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 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 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 R36 1 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 8 9 4 5 8 9 11 10 16 7 8 12 9 14 13 18 13 22 15 23 24 17 25 17 21 19 26 27 20 28 20 29 30 31 32 33 1.2141 1.214 1.386 1.4355 1.5005 1.502 1.4221 1.425 1.4351 1.4057 1.5019 1.3937 1.4879 1.3988 1.4265 1.4338 1.3723 1.0952 1.4098 1.0937 1.0909 1.3989 1.0946 1.4012 1.4914 1.3701 1.0971 1.0897 1.3697 1.0894 1.4267 1.0899 1.0893 1.1012 1.0982 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 4 4 5 3 3 9 3 3 10 7 7 8 6 6 9 1 1 3 2 2 4 5 5 13 4 4 13 6 6 15 10 10 11 7 7 17 12 12 17 5 5 19 14 14 15 10 10 20 16 16 20 18 18 19 15 15 15 31 31 32 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 20 20 20 21 21 21 21 21 21 5 8 8 9 11 11 10 16 16 8 12 12 9 14 14 3 6 6 4 7 7 13 18 18 13 22 22 15 23 23 11 24 24 17 25 25 17 21 21 19 26 26 15 27 27 20 28 28 20 29 29 19 30 30 31 32 33 32 33 33 119.669 119.2746 121.0533 122.5752 121.0485 116.374 118.809 123.2745 117.9155 120.7969 120.1668 119.0239 120.4619 119.7261 119.8119 123.2678 119.838 116.8928 121.4657 122.1456 116.3718 119.9027 119.7874 120.3096 120.2315 118.237 121.5312 120.1833 119.4484 120.3657 120.325 118.991 120.6839 120.1931 119.3007 120.5061 119.4466 119.5246 121.028 121.1245 118.8597 120.0124 120.2793 119.5362 120.1842 120.5625 118.4768 120.9608 120.627 120.6732 118.6997 119.9831 121.1559 118.861 111.236 113.0544 111.4455 106.9169 106.8999 106.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 3 3 16 16 3 3 10 10 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 9 9 5 5 18 18 5 5 13 13 4 4 22 22 6 6 23 23 7 7 25 25 12 12 21 21 12 12 12 17 17 17 5 5 26 26 10 10 28 28 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 18 18 18 18 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 9 11 9 11 10 16 10 16 1 6 1 6 2 7 2 7 13 22 13 22 13 18 13 18 19 26 19 26 9 14 9 14 1 3 1 3 15 23 15 23 2 4 2 4 17 25 17 25 11 24 11 24 20 28 20 28 10 24 10 24 17 21 17 21 15 27 15 27 14 27 14 27 31 32 33 31 32 33 20 29 20 29 19 30 19 30 18 30 18 30 178.2019 -1.2157 -2.4265 178.1559 0.3143 -179.3162 -179.0459 1.3236 -162.3502 17.2205 17.0124 -163.4168 168.5311 -12.9324 -12.0258 166.5107 1.1355 -178.6462 -178.3166 1.9016 0.665 -179.5312 -179.6845 0.1192 179.4948 -1.1717 -0.1388 179.1946 1.5861 -178.357 -179.7096 0.3473 162.6292 -16.957 -16.0897 164.3241 0.2886 -179.1289 179.0158 -0.4017 -168.292 13.1823 11.6511 -166.8746 -0.7332 179.1578 179.3233 -0.7857 -0.7613 179.1664 179.436 -0.6363 -0.0215 179.9813 179.7814 -0.2157 -0.127 179.9465 179.6474 -0.279 -0.538 179.7794 178.8741 -0.8085 0.4831 -179.7295 -179.4065 0.3809 0.1528 -179.6332 179.8305 0.0445 61.288 -178.4028 -57.903 -118.3894 1.9198 122.4196 0.059 179.9277 -179.2669 0.6018 -0.0617 179.9997 179.9353 -0.0032 0.0437 179.9837 -179.8275 0.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 11325 NPrTT= 59130 LenC2= 9945 LenP2D= 32704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.58D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00716 0.00892 0.01368 0.01476 0.01554 0.01620 0.01675 0.01700 0.01716 0.01740 0.01822 0.01927 0.01942 0.02026 0.02032 0.02049 0.02067 0.02077 0.02087 0.02096 0.02107 0.02119 0.02162 0.02180 0.02279 0.04201 0.04555 0.07177 0.07307 0.15442 0.15882 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16013 0.16021 0.16088 0.21969 0.22422 0.22444 0.22763 0.23310 0.23946 0.24425 0.24648 0.24697 0.24982 0.25001 0.25031 0.25158 0.26385 0.29230 0.30945 0.31212 0.33380 0.33559 0.33595 0.33780 0.33927 0.33967 0.34242 0.34296 0.34450 0.34728 0.34832 0.34851 0.34886 0.34940 0.35337 0.37225 0.38546 0.39517 0.39832 0.40432 0.41307 0.41501 0.42282 0.44026 0.44804 0.45681 0.46187 0.47446 0.48826 0.49684 0.52321 0.61511 0.74479 0.98086 RFO step: Lambda=-2.44696398D-08. 1 2 0.00059360 0.00000016 0.00000075 0.00000074 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 R36 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 A59 A60 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 2.41073 2.40787 2.68745 2.75418 2.83706 2.83831 2.69957 2.75025 2.71854 2.68667 2.84015 2.67103 2.80254 2.67415 2.70633 2.70797 2.62425 2.06693 2.67683 2.06999 2.07165 2.66072 2.06831 2.68798 2.86599 2.64259 2.05971 2.07126 2.63541 2.07171 2.69920 2.07047 2.06993 2.09023 2.08442 2.08974 2.07773 2.06997 2.13549 2.14597 2.11428 2.02293 2.07077 2.16527 2.04714 2.12579 2.08674 2.07065 2.09690 2.08801 2.09827 2.14937 2.06420 2.06962 2.10599 2.11907 2.05812 2.09312 2.09831 2.09176 2.10308 2.04927 2.13083 2.11753 2.05599 2.10967 2.10739 2.07253 2.10326 2.09806 2.06362 2.12151 2.06516 2.10492 2.11311 2.11353 2.06794 2.10171 2.11087 2.09083 2.08149 2.10878 2.06903 2.10537 2.11492 2.08239 2.08588 2.08368 2.10389 2.09562 1.93850 1.94927 1.93968 1.88318 1.86550 1.88438 3.14075 -0.00050 -0.00119 3.14075 0.00026 -3.14111 -3.14098 0.00083 -3.14066 0.00081 0.00058 -3.14114 -3.14070 0.00076 0.00057 -3.14116 0.00029 -3.14153 -3.14098 0.00038 0.00019 -3.14135 3.14157 0.00003 3.14118 -0.00051 -0.00019 3.14130 -0.00041 3.14112 3.14138 -0.00028 3.14145 -0.00002 -0.00033 3.14138 -0.00007 3.14146 -3.14148 0.00006 3.14152 0.00007 -0.00001 -3.14146 0.00016 -3.14111 -3.14149 0.00042 -0.00040 3.14118 3.14113 -0.00046 0.00011 -3.14157 -3.14143 0.00008 0.00017 -3.14142 -3.14118 0.00042 0.00052 -3.13960 -3.14101 0.00205 0.00030 -3.14130 3.14156 -0.00004 -0.00064 3.14096 3.13948 -0.00210 1.06426 -3.11572 -1.01018 -2.07582 0.02738 2.13292 0.00021 -3.14142 -3.14127 0.00028 -0.00009 3.14156 3.14159 0.00006 -0.00007 3.14146 3.14157 -0.00009 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 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0.00020 0.00023 0.00023 0.00001 -0.00001 -0.00002 -0.00004 -0.00013 -0.00006 -0.00007 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00019 0.00016 0.00024 0.00021 -0.00009 -0.00001 -0.00014 -0.00006 -0.00016 -0.00012 -0.00022 -0.00018 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00003 -0.00004 -0.00020 -0.00021 0.00001 0.00001 -0.00007 -0.00007 0.00005 0.00005 0.00006 0.00006 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00000 0.00003 0.00000 -0.00004 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00006 -0.00003 0.00009 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00008 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 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0.00001 0.00002 0.00004 0.00008 0.00007 0.00009 0.00007 -0.00001 0.00001 -0.00004 -0.00003 -0.00008 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00005 0.00001 -0.00006 0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00038 0.00034 0.00087 0.00082 -0.00037 -0.00041 -0.00087 -0.00091 -0.00074 -0.00065 -0.00024 -0.00015 -0.00058 -0.00054 -0.00054 -0.00050 -0.00003 -0.00003 -0.00007 -0.00007 0.00010 0.00006 0.00014 0.00010 0.00008 0.00019 0.00004 0.00015 0.00019 0.00006 0.00026 0.00013 0.00022 0.00014 0.00016 0.00007 -0.00012 -0.00007 -0.00006 0.00000 0.00003 -0.00001 0.00016 0.00012 -0.00004 -0.00002 -0.00017 -0.00015 0.00021 0.00028 0.00025 0.00033 -0.00012 -0.00007 -0.00017 -0.00011 -0.00025 -0.00032 -0.00025 -0.00033 0.00003 0.00007 -0.00002 0.00001 -0.00005 0.00002 -0.00007 -0.00001 0.00006 -0.00001 0.00002 -0.00005 0.00029 0.00027 0.00028 0.00032 0.00030 0.00032 -0.00016 -0.00017 -0.00027 -0.00028 0.00001 0.00002 -0.00005 -0.00003 0.00013 0.00012 0.00015 0.00013 2.41072 2.40788 2.68741 2.75414 2.83698 2.83829 2.69958 2.75025 2.71850 2.68667 2.84010 2.67102 2.80247 2.67414 2.70632 2.70794 2.62420 2.06693 2.67680 2.06999 2.07164 2.66069 2.06832 2.68797 2.86599 2.64258 2.05972 2.07124 2.63539 2.07170 2.69916 2.07046 2.06991 2.09021 2.08440 2.08971 2.07776 2.06996 2.13546 2.14594 2.11424 2.02301 2.07078 2.16526 2.04715 2.12576 2.08674 2.07069 2.09687 2.08802 2.09829 2.14931 2.06421 2.06967 2.10600 2.11901 2.05817 2.09308 2.09829 2.09181 2.10309 2.04928 2.13081 2.11751 2.05599 2.10968 2.10741 2.07255 2.10322 2.09806 2.06362 2.12150 2.06519 2.10491 2.11309 2.11354 2.06798 2.10166 2.11085 2.09081 2.08153 2.10879 2.06907 2.10533 2.11490 2.08237 2.08591 2.08370 2.10385 2.09563 1.93846 1.94928 1.93966 1.88318 1.86552 1.88439 3.14113 -0.00016 -0.00032 3.14158 -0.00011 -3.14152 3.14133 -0.00008 -3.14140 0.00015 0.00034 -3.14129 -3.14128 0.00022 0.00002 3.14152 0.00026 -3.14156 -3.14105 0.00031 0.00029 -3.14129 -3.14147 0.00013 3.14127 -0.00033 -0.00015 3.14145 -0.00022 3.14118 -3.14155 -0.00015 -3.14151 0.00012 -0.00018 3.14145 -0.00019 3.14139 -3.14154 0.00005 3.14156 0.00006 0.00016 -3.14134 0.00012 -3.14113 3.14152 0.00027 -0.00020 3.14147 3.14138 -0.00014 -0.00002 3.14154 3.14159 -0.00004 -0.00007 3.14144 -3.14143 0.00009 0.00055 -3.13953 -3.14103 0.00207 0.00025 -3.14129 3.14149 -0.00005 -0.00058 3.14095 3.13950 -0.00215 1.06455 -3.11546 -1.00990 -2.07550 0.02768 2.13324 0.00005 -3.14159 -3.14154 0.00000 -0.00008 3.14159 3.14154 0.00003 0.00007 3.14158 -3.14147 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002890 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.108468e-08 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 R36 1 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 8 9 4 5 8 9 11 10 16 7 8 12 9 14 13 18 13 22 15 23 24 17 25 17 21 19 26 27 20 28 20 29 30 31 32 33 1.2757 1.2742 1.4221 1.4574 1.5013 1.502 1.4285 1.4554 1.4386 1.4217 1.5029 1.4134 1.483 1.4151 1.4321 1.433 1.3887 1.0938 1.4165 1.0954 1.0963 1.408 1.0945 1.4224 1.5166 1.3984 1.09 1.0961 1.3946 1.0963 1.4284 1.0956 1.0954 1.1061 1.103 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 5 3 3 9 3 3 10 7 7 8 6 6 9 1 1 3 2 2 4 5 5 13 4 4 13 6 6 15 10 10 11 7 7 17 12 12 17 5 5 19 14 14 15 10 10 20 16 16 20 18 18 19 15 15 15 31 31 32 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 20 20 20 21 21 21 21 21 21 5 8 8 9 11 11 10 16 16 8 12 12 9 14 14 3 6 6 4 7 7 13 18 18 13 22 22 15 23 23 11 24 24 17 25 25 17 21 21 19 26 26 15 27 27 20 28 28 20 29 29 19 30 30 31 32 33 32 33 33 119.0449 118.6007 122.3544 122.9549 121.1396 115.9055 118.6466 124.0609 117.2925 121.7987 119.5616 118.6397 120.1436 119.6344 120.2219 123.15 118.2698 118.5802 120.6643 121.4139 117.9219 119.9268 120.2242 119.849 120.4974 117.4148 122.0878 121.3253 117.7997 120.875 120.7447 118.7474 120.5079 120.2099 118.2365 121.5536 118.325 120.6029 121.0721 121.0966 118.4845 120.4189 120.9438 119.7957 119.2605 120.8245 118.5469 120.6286 121.1759 119.3122 119.5119 119.3863 120.5437 120.07 111.0676 111.6849 111.1355 107.8983 106.8852 107.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 3 3 16 16 3 3 10 10 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 9 9 5 5 18 18 5 5 13 13 4 4 22 22 6 6 23 23 7 7 25 25 12 12 21 21 12 12 12 17 17 17 5 5 26 26 10 10 28 28 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 18 18 18 18 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 9 11 9 11 10 16 10 16 1 6 1 6 2 7 2 7 13 22 13 22 13 18 13 18 19 26 19 26 9 14 9 14 1 3 1 3 15 23 15 23 2 4 2 4 17 25 17 25 11 24 11 24 20 28 20 28 10 24 10 24 17 21 17 21 15 27 15 27 14 27 14 27 31 32 33 31 32 33 20 29 20 29 19 30 19 30 18 30 18 179.9516 -0.0286 -0.0679 179.952 0.0147 -179.9725 180.035 0.0478 -179.9466 0.0461 0.0333 -179.974 -179.9487 0.0435 0.0324 180.0246 0.0166 -179.9967 -179.9649 0.0219 0.0106 -179.9862 -180.0013 0.0019 179.9765 -0.0295 -0.0109 179.9831 -0.0234 179.973 -180.0123 -0.0159 -180.0081 -0.0011 -0.0191 179.9878 -0.0041 179.9924 -179.9933 0.0032 179.9961 0.0039 -0.0003 -179.9925 0.0093 -179.9723 180.0058 0.0242 -0.0232 179.9765 179.9737 -0.0266 0.0061 180.0012 180.0093 0.0043 0.0098 180.0101 -179.9763 0.0239 0.0299 -179.8859 -179.9665 0.1177 0.0173 -179.9833 179.9983 -0.0023 -0.0365 179.964 179.8789 -0.1206 60.9778 -178.5178 -57.8793 -118.9357 1.5687 122.2073 0.0121 -179.9902 -179.9818 0.016 -0.0053 179.9984 179.9998 0.0034 -0.0038 179.9926 -180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298694 0.000000 2.392501 3.621025 0.000000 3.594499 2.373445 1.385963 0.000000 2.933563 4.809644 1.435510 2.439510 0.000000 2.354597 3.614699 2.558495 2.885815 3.871998 0.000000 3.602588 2.368505 2.927355 2.540756 4.354796 1.405684 0.000000 1.214068 4.127791 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5.380226 6.456427 3.821596 4.278682 2.504243 6.393806 6.673236 5.095393 5.776596 1.432996 3.753487 7.598520 2.479379 8.061755 8.853118 2.836644 9.036745 0.000000 4.146446 7.363828 3.827085 4.950384 2.470446 5.963016 6.739438 4.465605 6.346912 2.829799 5.120979 6.834456 4.261857 8.141098 8.227107 1.398401 8.787845 2.437212 0.000000 5.276644 7.474563 4.337153 5.145214 2.880836 6.765772 7.306223 5.327620 6.634455 2.458949 4.910397 7.807359 3.759544 8.720580 9.152878 2.462460 9.539996 1.394596 1.428355 0.000000 5.140583 6.605563 6.400100 6.687140 7.645780 3.854952 4.368046 5.054057 5.851084 8.901213 8.083335 2.548334 9.064881 3.855261 1.516618 7.920313 2.559337 10.146684 9.278475 10.320103 0.000000 5.839155 2.375298 3.450220 2.162393 3.961817 4.888461 4.093357 4.676401 2.616107 3.457588 1.093774 6.279177 2.176822 5.028036 6.940698 5.398715 6.384874 4.653413 6.193257 5.893070 8.456087 0.000000 2.410125 5.801909 4.160609 4.908823 5.174020 2.154507 3.429179 2.667751 4.670425 6.549616 6.326661 1.095394 7.013622 3.913804 2.190643 5.229405 3.441996 7.661420 6.554329 7.672198 2.774865 6.991482 0.000000 6.287497 4.814277 3.965052 3.444187 3.485827 6.281825 5.964411 5.465025 4.646563 2.182421 2.162396 7.676851 1.096268 7.158341 8.650507 4.652417 8.401911 2.687409 4.877857 4.078451 10.114935 2.526315 8.107337 0.000000 5.801532 2.524058 4.999574 4.188060 6.429109 3.433388 2.160093 4.713208 2.698126 7.033475 5.086480 3.913045 6.437662 1.094505 3.462609 7.499363 2.189348 8.466466 8.820688 9.261477 4.746679 4.879320 5.007839 7.221689 0.000000 2.052993 6.481626 2.785874 4.193244 2.180171 4.182538 5.237195 2.714395 5.280330 3.458780 4.957420 4.825709 4.671550 6.557115 6.240177 1.089951 6.974066 3.926578 2.164940 3.450877 7.185789 6.030884 4.430256 5.612630 7.395534 0.000000 6.110712 4.933335 6.308412 5.982592 7.749888 3.922677 3.439054 5.425100 4.683106 8.691005 7.164695 3.431036 8.409288 2.171982 2.179153 8.488058 1.096061 10.088262 9.883473 10.623094 2.762259 7.183478 4.352385 9.325110 2.525454 8.063161 0.000000 6.427205 6.849933 4.684752 4.889416 3.487734 7.266238 7.393326 6.048353 6.344938 2.181020 4.069343 8.528782 2.684239 8.743567 9.733243 3.932857 9.808004 1.096303 3.439597 2.169018 11.073733 4.787127 8.661214 2.424724 9.039629 5.022805 10.831472 0.000000 4.535497 8.343657 4.712059 5.930816 3.457539 6.606295 7.524124 5.107743 7.272879 3.925442 6.193374 7.312405 5.357483 8.899370 8.726618 2.157812 9.423358 3.426110 1.095646 2.186884 9.648843 7.272316 6.879145 5.954550 9.649486 2.486705 10.517128 4.342521 0.000000 6.270394 8.511322 5.432510 6.212723 3.976093 7.848747 8.401280 6.397974 7.708075 3.455157 5.881618 8.861473 4.644784 9.815474 10.219839 3.448813 10.630945 2.167332 2.192686 1.095357 11.358287 6.814737 8.678107 4.776210 10.347681 4.348351 11.715427 2.509787 2.516917 0.000000 5.188150 7.148215 6.651860 7.056423 7.817416 4.212395 4.874304 5.259009 6.331257 9.116640 8.461195 2.876788 9.372344 4.495007 2.174773 7.975517 3.283345 10.308415 9.297827 10.396106 1.106103 8.894702 2.847002 10.434695 5.409289 7.181354 3.519044 11.264574 9.596715 11.408483 0.000000 6.167810 6.925687 7.227980 7.350151 8.538489 4.646354 4.886353 5.963766 6.344154 9.731692 8.701458 3.468897 9.775310 4.070890 2.180152 8.909846 2.665521 11.023858 10.283457 11.276018 1.103029 8.957822 3.845120 10.794290 4.774940 8.220002 2.406439 11.912329 10.695088 12.329593 1.786073 0.000000 5.155498 7.158762 6.635453 7.050308 7.795839 4.200301 4.876910 5.237304 6.334289 9.099340 8.457245 2.857295 9.362835 4.510457 2.175428 7.945560 3.302660 10.287508 9.266148 10.368869 1.105843 8.896801 2.809598 10.426897 5.430896 7.146840 3.549425 11.246321 9.560482 11.379803 1.776768 1.786639 0.000000 0.6850865 0.2002374 0.1551002 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= 226 226 227 227 227 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 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= 11325 NPrTT= 59130 LenC2= 9902 LenP2D= 32440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.226002227377 -880.325511313930 -0.099509086552 -880.418803298278 -0.093291984348 -879.894996660461 0.523806637817 -880.498920088736 -0.603923428276 -880.538788828408 -0.039868739671 -880.539329789115 -0.000540960707 -880.539352931867 -0.000023142752 -880.539364387653 -0.000011455785 -880.539300508026 0.000063879626 -880.539299523895 0.000000984131 -880.539300884659 -0.000001360764 -880.539300870336 0.000000014323 -880.539300908025 -0.000000037689 -880.539300909088 -0.000000001063 -880.539300909222 -0.000000000135 -880.539300909214 0.000000000008 -880.539300909223 -0.000000000009 -880.539300909 18 8.772453879934e+02 -5.036504710500e+03 1.785589321392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26621254e-02 4.80290122e-01 6.27852168e-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 8 6 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 0.009650278 0.077635489 -0.023659472 -0.015645782 -0.079151161 -0.008757254 -0.001556404 0.017498948 -0.000323831 -0.007199728 -0.018274765 0.000837402 -0.002814838 0.012142351 -0.002804641 0.011773077 0.001794780 -0.000675580 0.004656831 -0.007153500 -0.000180311 -0.013606971 -0.070828328 0.021146052 0.014426448 0.072049856 0.008659678 0.014223762 -0.007149033 0.002076447 -0.009474190 -0.011249901 -0.001286887 -0.005041233 0.005974171 -0.000501602 0.011019899 0.001198620 0.000962178 -0.006438844 -0.011278067 0.000138917 0.000081999 0.008364893 0.000042218 -0.022117784 0.005309448 -0.001905898 -0.002778961 -0.008044430 0.000384605 -0.006044646 -0.017429672 0.000344203 0.018776965 0.004075948 0.002308211 0.007543257 0.017459517 -0.000518491 -0.010574394 0.009043232 0.001456261 -0.000960303 0.001016458 -0.000112021 0.001183322 0.000757841 -0.000322445 0.002814475 -0.002095133 0.000590904 0.001586718 -0.000533100 -0.000307647 0.004014456 -0.003972126 0.000316243 -0.004047017 -0.000024763 0.000799491 0.003166592 -0.003344274 0.000688906 -0.000224584 0.003889749 -0.000045541 0.004486196 0.000013011 0.000527190 0.000286360 0.002588573 -0.002503471 -0.002378490 -0.003107724 0.000469524 0.001213535 0.002823092 0.002156664 0.079151161 0.016936551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.555475048902 -880.555487126716 -0.000012077815 -880.555486887532 0.000000239184 -880.555487194844 -0.000000307312 -880.555487212975 -0.000000018131 -880.555487214296 -0.000000001321 -880.555487214315 -0.000000000018 -880.555487214345 -0.000000000030 -880.555487214311 0.000000000034 -880.555487214 9 8.761491367421e+02 -4.998544471464e+03 1.767301451693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V -18.762571 -18.761882 -10.001696 -9.997315 -9.943147 -9.938991 -9.938625 -9.937500 -9.934643 -9.934516 -9.931343 -9.927230 -9.924638 -9.923390 -9.920571 -9.919606 -9.919503 -9.919393 -9.917410 -9.907581 -9.905327 -0.956831 -0.954338 -0.813825 -0.803623 -0.768633 -0.738048 -0.718127 -0.702411 -0.693182 -0.672669 -0.647886 -0.618733 -0.593344 -0.575466 -0.559454 -0.552744 -0.521309 -0.503987 -0.482782 -0.465105 -0.456500 -0.437908 -0.426354 -0.422383 -0.405416 -0.401149 -0.398188 -0.393246 -0.386300 -0.385094 -0.375819 -0.369467 -0.366173 -0.359475 -0.354294 -0.349575 -0.346029 -0.327898 -0.321035 -0.317531 -0.311396 -0.307238 -0.297889 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85915 0.97304 0.87801 1.35006 1.05494 0.96102 0.43754 0.21825 0.36329 1.13255 0.85914 0.97669 0.86819 1.34064 1.06198 0.95700 0.42189 0.22177 0.35316 1.17434 0.81366 0.74478 0.53643 0.90805 0.91063 0.77658 -0.07914 -0.14345 0.23012 1.17436 0.81369 0.75092 0.51720 0.91160 0.92486 0.76231 -0.07526 -0.27448 0.22923 1.17436 0.81373 0.75020 0.49450 0.90238 0.92583 0.76663 -0.15190 -0.08689 0.21364 1.17435 0.81367 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-3.86407790e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0404 1.0932 -0.0098 1.0939 -84.1064 -123.8639 -125.0158 -7.7153 -0.3134 0.1349 26.8889 -12.8685 -14.0204 -7.7153 -0.3134 0.1349 -5.6056 20.3853 -22.5591 29.6645 18.5915 -5.2813 -4.9089 -3.0318 -7.8224 -0.6452 -5792.3549 -2065.1639 -144.4510 17.6745 17.4611 -17.9662 5.1768 33.4571 2.5559 -1295.7267 -1287.7237 -369.9703 0.5497 10.3714 3.1260 0 -880.5554872 4.659E-9 1.203E-5 19.9912672,-9.5674098,-10.4238574,-5.7361075,-0.2330185,0.1003143 C01 [X(C19H12O2)] 0.0158768 0.4300795 -0.0038641 @ 0.000017218 -0.000015505 0.000000484 -0.000012414 0.000005328 -0.000006388 -0.000002247 0.000015013 -0.000025156 -0.000012898 -0.000008003 0.000005295 -0.000005186 0.000003896 0.000003847 0.000007487 0.000024650 -0.000010151 -0.000003156 -0.000032736 -0.000002121 0.000002143 -0.000037467 0.000017359 0.000002653 0.000048606 0.000002077 0.000010594 -0.000004802 0.000004777 0.000031926 0.000012905 0.000006678 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AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232895 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16150.inp" -scrdir="/scratch/" chk=000232895-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 000232895 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 16 12 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 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 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 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 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| 0.000093 0.000020 0.070858 0.013776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.166746e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.5384000472 234 552 234 71 71 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506715 0.000000 2.444578 3.714721 0.000000 3.695887 2.414861 1.422137 0.000000 2.983327 4.896501 1.457448 2.481772 0.000000 2.387975 3.681568 2.582945 2.901951 3.938159 0.000000 3.687294 2.406827 2.972345 2.557619 4.429387 1.421725 0.000000 1.275705 4.232423 1.501307 2.514064 2.592296 1.502942 2.555781 0.000000 4.232529 1.274189 2.569486 1.501967 3.886755 2.517604 1.483039 2.958420 0.000000 4.431723 5.063449 2.505197 2.845803 1.455368 5.085439 5.262919 3.902898 4.344611 0.000000 4.920670 2.782354 2.482821 1.428549 2.868919 4.328231 3.832955 3.840262 2.484243 2.452108 0.000000 2.787068 4.855192 3.866504 4.315135 5.098610 1.413447 2.449893 2.508595 3.809354 6.360322 5.741678 0.000000 5.207806 4.170976 2.868805 2.445973 2.499748 5.218625 5.000567 4.368804 3.777782 1.432127 1.388691 6.603856 0.000000 4.840204 2.862660 4.387446 3.860581 5.844447 2.452229 1.415101 3.843792 2.512893 6.641440 4.996511 2.818779 6.261500 0.000000 4.203575 5.115017 5.049644 5.210262 6.377549 2.467022 2.851434 3.825523 4.334473 7.552387 6.590789 1.416518 7.616750 2.462793 0.000000 2.823243 6.226156 2.557787 3.827974 1.438590 4.566334 5.387917 3.067549 5.124438 2.471372 4.305188 5.451136 3.788727 6.778049 6.836560 0.000000 5.039982 4.269590 5.238645 5.004758 6.671971 2.826617 2.447456 4.329085 3.805047 7.652345 6.255314 2.437584 7.447915 1.407995 1.422419 7.392170 0.000000 5.380226 6.456427 3.821596 4.278682 2.504242 6.393805 6.673236 5.095392 5.776596 1.432996 3.753486 7.598520 2.479379 8.061755 8.853117 2.836644 9.036745 0.000000 4.146446 7.363828 3.827085 4.950384 2.470446 5.963016 6.739438 4.465604 6.346911 2.829799 5.120978 6.834456 4.261856 8.141098 8.227106 1.398400 8.787845 2.437212 0.000000 5.276645 7.474562 4.337153 5.145214 2.880835 6.765772 7.306223 5.327620 6.634455 2.458949 4.910397 7.807359 3.759544 8.720580 9.152878 2.462460 9.539996 1.394596 1.428355 0.000000 5.140583 6.605563 6.400100 6.687140 7.645781 3.854952 4.368046 5.054057 5.851085 8.901214 8.083335 2.548334 9.064881 3.855262 1.516619 7.920313 2.559337 10.146684 9.278475 10.320104 0.000000 5.839155 2.375299 3.450219 2.162393 3.961816 4.888461 4.093357 4.676401 2.616106 3.457588 1.093774 6.279177 2.176822 5.028036 6.940698 5.398714 6.384875 4.653413 6.193256 5.893070 8.456087 0.000000 2.410125 5.801909 4.160609 4.908823 5.174020 2.154506 3.429178 2.667750 4.670425 6.549616 6.326660 1.095393 7.013621 3.913804 2.190643 5.229405 3.441996 7.661419 6.554328 7.672197 2.774865 6.991481 0.000000 6.287497 4.814277 3.965051 3.444187 3.485826 6.281825 5.964411 5.465025 4.646562 2.182421 2.162396 7.676852 1.096268 7.158341 8.650506 4.652417 8.401911 2.687409 4.877856 4.078450 10.114935 2.526315 8.107337 0.000000 5.801532 2.524058 4.999573 4.188059 6.429109 3.433388 2.160092 4.713208 2.698126 7.033475 5.086480 3.913045 6.437661 1.094505 3.462609 7.499362 2.189349 8.466466 8.820687 9.261477 4.746680 4.879320 5.007839 7.221688 0.000000 2.052993 6.481626 2.785874 4.193244 2.180171 4.182538 5.237195 2.714395 5.280329 3.458780 4.957420 4.825709 4.671549 6.557115 6.240177 1.089951 6.974066 3.926577 2.164940 3.450877 7.185789 6.030883 4.430256 5.612629 7.395534 0.000000 6.110713 4.933335 6.308412 5.982592 7.749888 3.922678 3.439054 5.425100 4.683106 8.691006 7.164695 3.431037 8.409289 2.171982 2.179153 8.488059 1.096061 10.088262 9.883473 10.623094 2.762260 7.183478 4.352385 9.325110 2.525454 8.063161 0.000000 6.427205 6.849934 4.684752 4.889417 3.487733 7.266238 7.393326 6.048353 6.344938 2.181020 4.069343 8.528782 2.684239 8.743568 9.733243 3.932857 9.808005 1.096303 3.439597 2.169018 11.073733 4.787128 8.661215 2.424725 9.039629 5.022805 10.831473 0.000000 4.535498 8.343657 4.712060 5.930817 3.457539 6.606296 7.524125 5.107744 7.272880 3.925443 6.193374 7.312405 5.357483 8.899371 8.726619 2.157812 9.423359 3.426109 1.095647 2.186884 9.648843 7.272316 6.879145 5.954550 9.649486 2.486705 10.517129 4.342521 0.000000 6.270395 8.511321 5.432510 6.212724 3.976092 7.848746 8.401280 6.397974 7.708075 3.455156 5.881618 8.861473 4.644784 9.815474 10.219839 3.448813 10.630945 2.167332 2.192686 1.095357 11.358287 6.814736 8.678107 4.776210 10.347681 4.348351 11.715428 2.509786 2.516917 0.000000 5.188149 7.148215 6.651859 7.056422 7.817416 4.212394 4.874303 5.259008 6.331257 9.116640 8.461194 2.876787 9.372344 4.495007 2.174773 7.975516 3.283345 10.308414 9.297826 10.396105 1.106102 8.894701 2.847002 10.434694 5.409289 7.181353 3.519044 11.264574 9.596715 11.408483 0.000000 6.167810 6.925687 7.227980 7.350151 8.538489 4.646355 4.886353 5.963766 6.344154 9.731693 8.701458 3.468897 9.775310 4.070891 2.180153 8.909846 2.665521 11.023857 10.283457 11.276018 1.103028 8.957822 3.845120 10.794290 4.774941 8.220002 2.406440 11.912330 10.695088 12.329593 1.786073 0.000000 5.155498 7.158762 6.635453 7.050308 7.795839 4.200301 4.876909 5.237304 6.334289 9.099340 8.457245 2.857294 9.362835 4.510457 2.175428 7.945560 3.302660 10.287508 9.266148 10.368868 1.105842 8.896800 2.809598 10.426897 5.430896 7.146839 3.549426 11.246321 9.560482 11.379803 1.776768 1.786639 0.000000 C19H12O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,18,16,17,13,14,11,12,15,10,5,7,4,6,3,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:33O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;;s6;s1s3s6;s2s4s7;s5;s4;s6;s10s11;s7;s12;s5;s14s15;s10;s16;s18s19;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6850865 0.2002374 0.1551002 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= 11325 NPrTT= 59130 LenC2= 9902 LenP2D= 32440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -880.252118271602 -880.338147811417 -0.086029539815 -880.418540368672 -0.080392557255 -879.961318065604 0.457222303068 -880.524554501623 -0.563236436019 -880.554023502440 -0.029469000817 -880.555358982400 -0.001335479960 -880.555393081627 -0.000034099227 -880.555415246749 -0.000022165122 -880.555422227685 -0.000006980936 -880.555468098523 -0.000045870838 -880.555467955183 0.000000143340 -880.555468292176 -0.000000336993 -880.555468376155 -0.000000083980 -880.555468441753 -0.000000065597 -880.555468444720 -0.000000002968 -880.555468444890 -0.000000000169 -880.555468444902 -0.000000000013 -880.555468444917 -0.000000000015 -880.555468444955 -0.000000000037 -880.555468445 20 8.761492733237e+02 -4.998544762382e+03 1.767301620567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.16D-14 1.00D-09 XBig12= 1.17D+03 1.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 5.35D+02 3.55D+00. 99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.01D+00 1.01D-01. 99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.73D-03 3.72D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.38D-07 4.11D-05. 20 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.30D-11 4.94D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.58D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.669 -8.757 248.687 -0.043 -0.016 82.506 689.153 -40.401 713.590 -0.053 -0.053 128.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2793.700S 2017-12-15T05:11:13.000+01:00 -18.76257 -18.76188 -10.00169 -9.99731 -9.94314 -9.93899 -9.93862 -9.93750 -9.93464 -9.93451 -9.93134 -9.92723 -9.92463 -9.92339 -9.92057 -9.91961 -9.91950 -9.91939 -9.91741 -9.90758 -9.90533 -0.95683 -0.95434 -0.81382 -0.80362 -0.76863 -0.73805 -0.71813 -0.70241 -0.69318 -0.67267 -0.64788 -0.61873 -0.59334 -0.57547 -0.55945 -0.55274 -0.52131 -0.50399 -0.48278 -0.46510 -0.45650 -0.43791 -0.42635 -0.42238 -0.40542 -0.40115 -0.39819 -0.39325 -0.38630 -0.38509 -0.37582 -0.36947 -0.36617 -0.35947 -0.35429 -0.34957 -0.34603 -0.32790 -0.32103 -0.31753 -0.31140 -0.30724 -0.29789 -0.26838 -0.24667 -0.23782 -0.23768 -0.21829 -0.21360 -0.20919 -0.14231 -0.09172 -0.07526 -0.05321 -0.03427 -0.00541 0.00721 0.05042 0.08808 0.09020 0.09739 0.10211 0.10292 0.11889 0.12462 0.13007 0.13567 0.14202 0.14389 0.14645 0.15433 0.16767 0.16995 0.17086 0.17815 0.18201 0.19535 0.20215 0.21513 0.22494 0.22766 0.22828 0.23313 0.24006 0.24435 0.24465 0.24777 0.26166 0.26496 0.26999 0.28240 0.28258 0.29319 0.29922 0.30205 0.30707 0.30849 0.32004 0.33302 0.33342 0.34305 0.34575 0.34886 0.35359 0.35558 0.36037 0.36062 0.36135 0.37533 0.37716 0.37935 0.38233 0.38731 0.39072 0.39250 0.40121 0.40254 0.40877 0.40965 0.42153 0.42660 0.45588 0.46166 0.46286 0.48261 0.48329 0.49336 0.49617 0.50141 0.51319 0.52295 0.52333 0.52418 0.54990 0.57180 0.57219 0.59101 0.59346 0.61057 0.61297 0.61690 0.63386 0.64274 0.65022 0.67996 0.69568 0.71774 0.73013 0.76267 0.76485 0.77146 0.79504 0.82651 0.82871 0.86034 0.87204 0.87753 0.89585 0.90952 0.92487 0.94294 0.94998 0.96994 0.97816 0.99467 0.99786 1.00940 1.02502 1.03535 1.04676 1.05382 1.07941 1.08211 1.10721 1.12488 1.14261 1.17517 1.18463 1.19823 1.20693 1.23193 1.24404 1.25606 1.27611 1.28840 1.32453 1.37594 1.42639 1.44619 1.49440 1.66790 1.75687 22.22886 22.41927 22.46553 22.50697 22.56350 22.56441 22.58287 22.59865 22.62609 22.63271 22.67117 22.68152 22.70100 22.71471 22.72352 22.76084 22.76256 22.78989 22.79225 41.53372 41.56770 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 O C 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 -0.227817 -0.192999 0.128027 0.265594 0.197506 0.253325 0.317777 -0.164224 -0.254806 0.423305 -0.433229 -0.505718 -0.472166 -0.377643 0.459590 -0.361958 -0.427975 -0.433414 -0.247931 -0.240534 -0.806928 0.294392 0.293040 0.247748 0.288610 0.316274 0.243820 0.245449 0.233008 0.233668 0.240080 0.226673 0.239453 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 20 21 O O C C C C C C C C C C C C C C C C C C C -0.227817 -0.192999 0.128027 0.265594 0.197506 0.253325 0.317777 -0.164224 -0.254806 0.423305 -0.138837 -0.212678 -0.224418 -0.089033 0.459590 -0.045684 -0.184155 -0.187965 -0.014923 -0.006865 -0.100722 0.00000 7.77288603e-03 -4.30313720e-01 2.18617630e-03 3.70668528e+02 -8.75718541e+00 2.48687462e+02 -4.29355044e-02 -1.59284501e-02 8.25064094e+01 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