Gaussian 09 GINC-KIMIK2032 CBGUSER 000244087 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23912.inp" -scrdir="/scratch/" chk=000244087.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 000244087 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 6 9 8 20 12 21 10 18 19 7 8 10 11 12 13 15 13 14 22 14 23 24 16 17 18 25 19 26 27 28 29 30 31 32 33 34 1.3882 1.3956 1.3797 1.4553 1.3676 1.4525 1.2141 1.3578 1.3578 1.4045 1.4092 1.4809 1.4059 1.4182 1.3443 1.4781 1.4749 1.3899 1.0963 1.409 1.091 1.0865 1.4026 1.4025 1.4049 1.0889 1.4045 1.0924 1.0973 1.0973 1.0959 1.0918 1.0959 1.0935 1.0985 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 12 18 1 1 7 6 6 10 2 2 6 1 1 13 4 4 7 7 7 14 3 3 8 9 9 10 11 11 12 9 9 16 15 15 18 15 15 19 5 5 16 5 5 17 2 2 2 29 29 30 3 3 3 32 32 33 1 2 3 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 20 20 20 21 21 21 21 21 21 9 20 21 19 7 8 8 10 11 11 6 12 12 13 15 15 7 13 13 14 22 22 8 14 14 10 23 23 12 24 24 16 17 17 18 25 25 19 26 26 16 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.4985 114.3192 117.9661 118.1188 122.9577 114.9952 122.0452 120.0542 118.6186 121.3272 117.6828 124.3165 117.7332 123.4459 108.3023 128.2505 123.2478 123.0844 113.6678 120.9888 118.34 120.6712 114.0613 125.1899 120.7417 122.3491 122.2789 115.3693 119.8566 119.5736 120.5674 120.2749 120.299 119.4259 118.3232 121.179 120.4971 118.4555 120.5022 121.0401 122.897 116.0363 121.0667 122.7779 116.0923 121.1298 109.9113 110.2225 101.5778 111.8317 111.3421 111.4989 110.3574 101.3887 110.2901 111.2205 112.1986 110.8858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 20 20 8 8 8 21 21 12 12 12 19 19 18 18 1 1 8 8 1 1 7 7 6 6 11 11 6 6 10 10 2 2 6 6 1 1 15 15 1 1 13 13 4 4 7 7 7 7 22 22 3 3 8 8 9 9 17 17 9 9 16 16 15 15 25 25 15 15 26 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 6 6 9 9 8 8 20 20 20 12 12 21 21 21 18 18 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 8 13 15 6 12 29 30 31 8 14 32 33 34 16 27 17 28 10 11 10 11 2 12 2 12 4 13 4 13 14 22 14 22 3 14 3 14 10 23 10 23 16 17 16 17 9 23 9 23 12 24 12 24 11 24 11 24 18 25 18 25 19 26 19 26 5 27 5 27 5 28 5 28 -1.6722 177.8364 1.161 -178.4707 123.208 -62.8817 63.5458 -60.1608 -178.464 -179.4747 1.4917 -63.0503 179.0084 61.4794 -0.1364 179.8284 0.1734 -179.8231 0.6821 -179.3039 -178.7925 1.2216 -6.6257 179.0554 172.8879 -1.431 -179.2269 0.7756 0.7586 -179.2389 -0.1484 179.7696 179.8658 -0.2162 7.6059 -173.313 -178.4866 0.5945 0.3524 -179.0247 179.9072 0.5301 -148.7594 31.3939 31.6319 -148.2148 178.7124 -1.8705 -1.29 178.1271 -0.6549 179.9096 179.429 -0.0065 179.3965 -1.1737 0.4232 179.853 -179.383 0.9149 0.4651 -179.2371 179.4165 -1.1245 -0.4315 179.0275 -0.1826 179.8543 179.5216 -0.4415 0.1105 -179.8932 -179.3455 0.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10039 LenP2D= 32416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00299 0.00998 0.01171 0.01344 0.01664 0.01725 0.01752 0.01911 0.01938 0.01964 0.01975 0.01990 0.02022 0.02042 0.02050 0.02071 0.02079 0.02081 0.02105 0.02110 0.02138 0.02174 0.02258 0.02330 0.02492 0.04283 0.09946 0.10074 0.10628 0.10692 0.15166 0.15840 0.15904 0.15991 0.16000 0.16000 0.16002 0.16008 0.16014 0.16029 0.16080 0.16141 0.16860 0.21719 0.22039 0.22485 0.22834 0.23829 0.24181 0.24501 0.24678 0.24933 0.24977 0.25002 0.25146 0.25618 0.27110 0.29814 0.32716 0.33366 0.33851 0.33976 0.33980 0.34089 0.34112 0.34201 0.34363 0.34418 0.34524 0.34579 0.34727 0.34946 0.35198 0.35574 0.36292 0.38563 0.39116 0.40648 0.41265 0.42219 0.43526 0.44153 0.44351 0.44471 0.45410 0.45834 0.46229 0.46965 0.48306 0.51192 0.52450 0.52741 0.54487 0.56223 0.82334 RFO step: Lambda=-1.17658328D-08. 1 2 0.00072423 0.00000051 0.00000045 0.00000001 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 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 2.65391 2.64839 2.63989 2.79975 2.64375 2.77554 2.41283 2.58581 2.58384 2.68511 2.68117 2.80735 2.67280 2.69580 2.60263 2.79556 2.77247 2.65006 2.06791 2.68905 2.06390 2.06638 2.68472 2.68546 2.66414 2.06716 2.66700 2.06500 2.07035 2.07035 2.08228 2.09092 2.07890 2.09083 2.07759 2.09000 2.08423 2.05064 2.05795 2.03400 2.12188 2.02308 2.13822 2.09653 2.06464 2.12202 2.05833 2.16881 2.05279 2.12142 1.94277 2.21898 2.14269 2.13961 2.00089 2.10810 2.05214 2.12295 2.01662 2.16389 2.10258 2.14130 2.09993 2.04194 2.09988 2.08630 2.09693 2.12630 2.10431 2.05257 2.07920 2.12152 2.08245 2.07765 2.09616 2.10938 2.16117 2.01938 2.10264 2.16179 2.01874 2.10266 1.93422 1.92335 1.82656 1.92689 1.93145 1.91918 1.94214 1.82992 1.93731 1.91644 1.91956 1.91664 -0.01552 3.12758 0.00986 -3.12677 2.21564 -1.01478 1.09781 -1.04027 -3.10284 -3.07904 0.04838 -1.10941 3.10304 1.03455 -0.00067 3.13915 0.00065 3.14089 0.00765 -3.13256 -3.13555 0.00742 -0.07977 -3.13852 3.06335 0.00460 -3.13828 0.00530 0.00189 -3.13772 -0.00669 3.13756 3.13630 -0.00263 0.05741 -3.07054 3.11043 -0.01752 0.00377 -3.13102 3.13956 0.00476 -3.03877 0.10481 0.10813 -3.03147 3.13254 -0.01564 -0.01104 3.12397 -0.00610 -3.13435 3.13273 0.00448 -3.10816 0.02001 0.01858 -3.13643 -3.13693 0.01202 0.00273 -3.13150 3.13694 -0.00133 -0.00274 -3.14102 -0.00106 -3.14079 3.13334 -0.00639 0.00109 -3.13909 3.13934 -0.00084 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 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-0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00029 -0.00027 0.00026 0.00012 0.00079 0.00082 0.00114 0.00115 0.00114 -0.00032 -0.00031 0.00013 0.00013 0.00017 0.00025 -0.00009 -0.00007 -0.00005 0.00009 0.00004 0.00007 0.00002 0.00010 0.00006 0.00012 0.00007 0.00010 0.00013 0.00015 0.00018 -0.00006 -0.00003 -0.00011 -0.00008 -0.00015 -0.00017 -0.00013 -0.00014 -0.00002 -0.00010 0.00014 0.00006 -0.00043 -0.00044 -0.00058 -0.00059 -0.00014 -0.00006 -0.00017 -0.00009 0.00000 0.00002 -0.00003 -0.00001 0.00009 0.00007 0.00011 0.00008 0.00006 -0.00002 0.00007 -0.00001 0.00010 0.00007 0.00009 0.00006 -0.00025 0.00010 -0.00017 0.00018 -0.00009 -0.00011 -0.00006 -0.00008 2.65391 2.64828 2.63985 2.79976 2.64375 2.77552 2.41285 2.58580 2.58384 2.68512 2.68118 2.80737 2.67278 2.69584 2.60264 2.79559 2.77243 2.65007 2.06791 2.68901 2.06389 2.06637 2.68469 2.68545 2.66415 2.06716 2.66699 2.06500 2.07035 2.07035 2.08226 2.09089 2.07890 2.09081 2.07760 2.08999 2.08428 2.05075 2.05800 2.03402 2.12183 2.02307 2.13828 2.09651 2.06462 2.12205 2.05825 2.16897 2.05272 2.12145 1.94280 2.21892 2.14263 2.13963 2.00093 2.10807 2.05214 2.12297 2.01664 2.16386 2.10260 2.14125 2.09994 2.04197 2.09992 2.08627 2.09693 2.12628 2.10432 2.05259 2.07919 2.12155 2.08242 2.07764 2.09616 2.10938 2.16116 2.01937 2.10265 2.16177 2.01874 2.10267 1.93422 1.92338 1.82653 1.92687 1.93147 1.91918 1.94214 1.82994 1.93731 1.91643 1.91958 1.91661 -0.01581 3.12731 0.01011 -3.12665 2.21643 -1.01396 1.09895 -1.03912 -3.10170 -3.07936 0.04807 -1.10928 3.10318 1.03472 -0.00042 3.13906 0.00058 3.14084 0.00775 -3.13252 -3.13547 0.00744 -0.07967 -3.13846 3.06347 0.00468 -3.13818 0.00543 0.00204 -3.13754 -0.00675 3.13753 3.13619 -0.00272 0.05725 -3.07071 3.11030 -0.01766 0.00375 -3.13112 3.13970 0.00483 -3.03920 0.10437 0.10755 -3.03206 3.13240 -0.01570 -0.01120 3.12388 -0.00610 -3.13433 3.13270 0.00447 -3.10807 0.02008 0.01869 -3.13635 -3.13687 0.01200 0.00280 -3.13151 3.13704 -0.00126 -0.00265 -3.14096 -0.00130 -3.14069 3.13317 -0.00621 0.00099 -3.13920 3.13927 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.004539 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515030e-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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 6 9 8 20 12 21 10 18 19 7 8 10 11 12 13 15 13 14 22 14 23 24 16 17 18 25 19 26 27 28 29 30 31 32 33 34 1.4044 1.4015 1.397 1.4816 1.399 1.4688 1.2768 1.3684 1.3673 1.4209 1.4188 1.4856 1.4144 1.4266 1.3773 1.4793 1.4671 1.4024 1.0943 1.423 1.0922 1.0935 1.4207 1.4211 1.4098 1.0939 1.4113 1.0927 1.0956 1.0956 1.1019 1.1065 1.1001 1.1064 1.0994 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 12 18 1 1 7 6 6 10 2 2 6 1 1 13 4 4 7 7 7 14 3 3 8 9 9 10 11 11 12 9 9 16 15 15 18 15 15 19 5 5 16 5 5 17 2 2 2 29 29 30 3 3 3 32 32 33 1 2 3 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 20 20 20 21 21 21 21 21 21 9 20 21 19 7 8 8 10 11 11 6 12 12 13 15 15 7 13 13 14 22 22 8 14 14 10 23 23 12 24 24 16 17 17 18 25 25 19 26 26 16 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.4176 117.4931 117.9118 116.5394 121.5747 115.9141 122.5111 120.1222 118.295 121.5828 117.9339 124.2636 117.6162 121.5486 111.3126 127.1381 122.7671 122.5904 114.6425 120.785 117.579 121.6358 115.544 123.982 120.469 122.6876 120.3169 116.9945 120.3143 119.5361 120.1452 121.8282 120.5681 117.6036 119.1293 121.5539 119.3154 119.0404 120.101 120.8583 123.8259 115.7017 120.4724 123.8613 115.6654 120.4733 110.8228 110.1996 104.6541 110.4028 110.6641 109.9607 111.2762 104.8468 110.9994 109.8041 109.9826 109.8154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 20 20 8 8 8 21 21 12 12 12 19 19 18 18 1 1 8 8 1 1 7 7 6 6 11 11 6 6 10 10 2 2 6 6 1 1 15 15 1 1 13 13 4 4 7 7 7 7 22 22 3 3 8 8 9 9 17 17 9 9 16 16 15 15 25 25 15 15 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 6 6 9 9 8 8 20 20 20 12 12 21 21 21 18 18 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 8 13 15 6 12 29 30 31 8 14 32 33 34 16 27 17 28 10 11 10 11 2 12 2 12 4 13 4 13 14 22 14 22 3 14 3 14 10 23 10 23 16 17 16 17 9 23 9 23 12 24 12 24 11 24 11 24 18 25 18 25 19 26 19 26 5 27 5 27 5 28 5 -0.8894 179.1971 0.5649 -179.1505 126.9471 -58.1426 62.9001 -59.6034 -177.7796 -176.4157 2.7717 -63.5647 177.7911 59.2753 -0.0383 179.86 0.0374 179.9596 0.4386 -179.4826 -179.6537 0.4252 -4.5702 -179.8238 175.5172 0.2636 -179.8102 0.3034 0.1083 -179.7781 -0.3831 179.769 179.697 -0.1509 3.2893 -175.929 178.2144 -1.0038 0.2162 -179.3945 179.8836 0.2729 -174.1088 6.0051 6.1954 -173.6906 179.4811 -0.8961 -0.6323 178.9905 -0.3493 -179.5851 179.4923 0.2565 -178.0847 1.1465 1.0648 -179.7041 -179.733 0.6888 0.1563 -179.4219 179.7337 -0.0763 -0.157 -179.9671 -0.0605 -179.9541 179.5273 -0.3664 0.0622 -179.8565 179.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640856 0.000000 4.695423 2.760376 0.000000 4.117660 5.996100 6.432375 0.000000 4.910803 6.705133 9.333488 7.576584 0.000000 1.388215 2.386589 3.626916 3.619316 6.291474 0.000000 2.453795 3.689251 4.179298 2.374588 7.057498 1.404487 0.000000 2.359239 1.379715 2.337392 4.830192 7.103284 1.409152 2.461404 0.000000 1.395552 4.032627 5.958224 3.577208 4.287432 2.379860 2.797500 3.637264 0.000000 2.903762 4.880763 5.659305 1.214111 6.646970 2.499794 1.480903 3.808587 2.470637 0.000000 3.712288 4.199375 3.707204 2.883520 8.447694 2.416737 1.405884 2.825951 4.201985 2.516849 0.000000 3.656525 2.474132 1.367619 5.071248 8.494579 2.420156 2.815254 1.418240 4.798855 4.296066 2.422177 0.000000 2.413007 4.918921 6.359657 2.367324 5.225180 2.779697 2.474239 4.185316 1.344285 1.474863 3.791174 5.062364 0.000000 4.180965 3.743184 2.465110 4.271063 9.085033 2.794510 2.433174 2.457588 5.023374 3.794046 1.389865 1.409027 4.904765 0.000000 2.329776 4.688014 7.007834 4.902686 2.809372 3.632336 4.259543 4.678767 1.478090 3.884061 5.658119 5.982595 2.540105 6.389240 0.000000 3.584609 5.997908 8.255716 5.346823 2.426821 4.801450 5.213364 5.929413 2.498444 4.531325 6.609826 7.186642 3.083679 7.474164 1.402556 0.000000 2.714372 4.414685 7.009329 6.021644 2.425129 4.070894 5.001060 4.790589 2.498735 4.925180 6.333168 6.179599 3.723197 6.836269 1.402543 2.422229 0.000000 4.688685 6.858903 9.310568 6.731240 1.357830 6.001467 6.546870 7.007175 3.773062 5.919786 7.948944 8.334567 4.462173 8.742769 2.410498 1.404864 2.758211 0.000000 4.088647 5.585194 8.269903 7.258941 1.357843 5.457865 6.385929 6.112562 3.773998 6.215347 7.729512 7.518169 4.909484 8.225549 2.411825 2.760867 1.404490 2.329235 0.000000 3.690399 1.455301 2.879971 7.010667 7.347163 3.473450 4.704994 2.382288 5.053420 5.924541 5.063804 3.071675 5.972317 4.408660 5.580629 6.771094 5.277648 7.538016 6.286388 0.000000 6.023619 4.210743 1.452535 7.127353 10.752372 4.835901 5.088246 3.680597 7.212086 6.544857 4.252796 2.417311 7.447943 2.863981 8.351829 9.572483 8.419953 10.679693 9.701262 4.215115 0.000000 4.600997 5.294406 4.620809 2.584862 9.137377 3.403724 2.154471 3.922117 4.850172 2.712919 1.096321 3.422349 4.159217 2.165224 6.328203 7.145640 7.132372 8.524539 8.514034 6.141703 4.929268 0.000000 3.409339 5.976887 7.438755 2.605455 5.188310 3.870354 3.452466 5.275863 2.136328 2.178157 4.673489 6.128517 1.091013 5.878307 2.852013 2.926757 4.139581 4.244468 5.124817 7.019158 8.496687 4.860213 0.000000 5.267405 4.638201 2.755818 4.937688 10.171087 3.880969 3.412542 3.443707 6.085690 4.660968 2.145410 2.173230 5.879816 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|34 H 1S|2S 1.13230 0.85931 0.94995 0.90096 1.00219 1.19469 1.25441 0.16228 0.34825 0.44697 1.13229 0.85941 0.94245 0.90132 1.30872 0.99093 1.14695 0.43651 0.17688 0.36003 1.13226 0.85940 0.94147 0.89226 0.98954 1.16155 1.30555 0.14912 0.35816 0.47572 1.13242 0.85925 0.97049 0.84013 1.33040 1.09007 0.99109 0.43621 0.20207 0.35105 1.15977 0.83035 0.89353 0.72743 1.12559 0.96057 0.83742 0.22377 0.04144 0.18759 1.17433 0.81367 0.76855 0.34203 0.76757 0.96301 0.84274 0.05360 -0.01591 0.20719 1.17424 0.81381 0.74870 0.43971 0.93286 0.90000 0.82272 -0.07933 -0.23412 0.24897 1.17426 0.81387 0.75788 0.31964 0.92591 0.79665 0.86831 0.09057 -0.02136 0.21700 1.17444 0.81368 0.77847 0.33016 0.83257 0.89964 0.80870 -0.10685 -0.04486 0.21191 1.17444 0.81383 0.78488 0.26746 0.93255 0.88612 0.72679 0.04778 0.07702 0.16774 1.17434 0.81398 0.74890 0.58656 0.91594 0.96250 0.74927 0.09222 0.16237 0.21142 1.17438 0.81386 0.77458 0.30694 0.86619 0.86962 0.82622 -0.07222 -0.02294 0.20693 1.17427 0.81396 0.74420 0.56014 0.93385 0.92738 0.80280 0.18382 0.07339 0.25756 1.17426 0.81405 0.74373 0.54080 0.95164 0.90053 0.80873 0.15091 -0.00277 0.27975 1.17433 0.81384 0.75954 0.41531 0.90522 0.90590 0.81048 -0.11077 -0.10707 0.11369 1.17434 0.81397 0.75273 0.55234 0.91277 0.91504 0.80498 -0.01247 0.20105 0.21130 1.17435 0.81396 0.75368 0.55891 0.94510 0.88883 0.79459 0.09731 0.06127 0.21191 1.17442 0.81415 0.76706 0.50113 0.94791 0.85176 0.78762 0.18292 0.12841 0.19570 1.17442 0.81415 0.76770 0.50209 0.88148 0.91876 0.78681 0.13742 0.17204 0.19308 1.17434 0.81426 0.75060 0.68488 0.97896 0.85491 0.81443 0.18610 0.14823 0.11997 1.17433 0.81425 0.75210 0.68569 0.68628 0.98403 0.97852 0.05847 0.21902 0.18233 0.50880 0.21508 0.50796 0.22385 0.51744 0.23128 0.51557 0.23574 0.50960 0.21774 0.51532 0.24058 0.51520 0.23990 0.51166 0.23038 0.51865 0.26211 0.51631 0.25127 0.51622 0.25407 0.51339 0.23913 0.51563 0.24992 -5.2189 -2.4965 1.3927 5.9505 -101.8830 -131.8758 -120.6338 13.4936 -0.4759 -0.2891 16.2479 -13.7449 -2.5029 13.4936 -0.4759 -0.2891 -279.9599 -107.2986 -10.7960 2.5499 45.2001 15.1587 3.6652 -6.1237 3.5633 20.4503 -6794.9636 -2485.2492 -242.6552 451.5142 138.9384 11.5071 29.1579 31.1267 29.4555 -1488.9236 -1225.9829 -407.4860 52.1677 -27.0376 -9.0098 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 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.688977 0.000000 4.782866 2.819224 0.000000 4.179842 6.099841 6.532859 0.000000 5.018521 6.868784 9.544197 7.681325 0.000000 1.404386 2.412787 3.683574 3.694946 6.415445 0.000000 2.465966 3.735741 4.241596 2.427020 7.161241 1.420902 0.000000 2.393100 1.396970 2.390288 4.912311 7.250517 1.418815 2.489789 0.000000 1.401469 4.088246 6.058759 3.660178 4.344273 2.422780 2.836827 3.686951 0.000000 2.903152 4.927677 5.726245 1.276815 6.715277 2.518846 1.485584 3.838814 2.496353 0.000000 3.735341 4.247497 3.755369 2.920336 8.563107 2.434069 1.414386 2.854331 4.249852 2.531474 0.000000 3.693716 2.496107 1.399014 5.145485 8.645794 2.434041 2.844541 1.426557 4.855578 4.329932 2.450699 0.000000 2.425028 4.980573 6.443039 2.408463 5.297013 2.812333 2.485350 4.228189 1.377254 1.467127 3.807636 5.104562 0.000000 4.209652 3.778092 2.491493 4.321039 9.219039 2.806052 2.448964 2.473586 5.075223 3.817260 1.402352 1.422983 4.931999 0.000000 2.379003 4.788396 7.147009 4.964763 2.864989 3.698470 4.305923 4.762946 1.479346 3.899754 5.714620 6.068542 2.558407 6.459967 0.000000 3.713944 6.203843 8.496027 5.353947 2.451056 4.937177 5.288829 6.105777 2.534482 4.529884 6.696113 7.356449 3.064556 7.601985 1.420694 0.000000 2.715900 4.432078 7.095558 6.173238 2.451887 4.113145 5.074750 4.822873 2.519171 5.007483 6.418048 6.231856 3.817802 6.907640 1.421085 2.430802 0.000000 4.812601 7.065204 9.555062 6.757115 1.368351 6.134543 6.627763 7.182044 3.811508 5.934134 8.041253 8.505576 4.470003 8.874228 2.440463 1.409801 2.765564 0.000000 4.126220 5.647017 8.391404 7.396835 1.367311 5.523153 6.466637 6.178494 3.802538 6.291776 7.822342 7.598286 4.995133 8.314296 2.440989 2.764570 1.411314 2.326772 0.000000 3.830785 1.481562 2.952833 7.187819 7.589786 3.580099 4.823168 2.461193 5.194963 6.048887 5.167563 3.130413 6.116947 4.483778 5.767692 7.154505 5.258903 7.909600 6.328318 0.000000 6.109124 4.284975 1.468751 7.200050 10.964584 4.889406 5.138257 3.738296 7.308608 6.597600 4.285823 2.457280 7.517420 2.884937 8.486732 9.799897 8.519795 10.915392 9.834630 4.315876 0.000000 4.611869 5.340510 4.668222 2.588333 9.227819 3.415377 2.151998 3.948276 4.884401 2.715197 1.094292 3.453496 4.157117 2.184926 6.363117 7.187316 7.217349 8.575030 8.600294 6.242972 4.960859 0.000000 3.413593 6.035494 7.525525 2.652630 5.214474 3.904425 3.473658 5.319849 2.146681 2.190872 4.702332 6.176296 1.092169 5.915775 2.831596 2.795851 4.230266 4.166366 5.197370 7.158579 8.570282 4.873977 0.000000 5.303100 4.675340 2.762493 4.984858 10.311709 3.899516 3.434737 3.463652 6.144809 4.691717 2.161985 2.187100 5.912523 1.093479 7.544303 8.663352 7.999060 9.950947 9.404709 5.220586 2.557828 2.515464 6.849754 0.000000 4.147826 6.785503 8.841891 4.810791 3.420343 5.178140 5.234015 6.474676 2.792277 4.211178 6.591410 7.606442 2.795997 7.649601 2.200338 1.093894 3.439977 2.166632 3.857037 7.783527 10.062389 6.923696 2.166897 8.666128 0.000000 2.350413 3.467997 6.218064 6.308168 3.431042 3.633050 4.809900 4.063700 2.741206 5.064599 6.046337 5.488160 4.114968 6.330407 2.184310 3.429650 1.092749 3.857872 2.183567 4.263756 7.666000 6.952219 4.755039 7.404323 4.361856 0.000000 5.814309 8.139694 10.583717 7.302743 2.091173 7.092894 7.463024 8.200343 4.709581 6.619916 8.865918 9.494280 5.160290 9.781046 3.440182 2.180460 3.860706 1.095584 3.303054 8.982952 11.923070 9.313762 4.654680 10.843533 2.501012 4.952666 0.000000 4.775377 5.824444 8.635105 8.340838 2.089846 6.126053 7.205172 6.572810 4.696646 7.187908 8.507558 7.996285 5.961816 8.854992 3.440910 3.859697 2.181832 3.302986 1.095583 6.350171 10.096705 9.355551 6.243384 9.930943 4.951507 2.527422 4.173011 0.000000 4.647739 2.137721 2.291374 7.591226 8.665779 4.111988 5.188164 2.788316 6.031244 6.543293 5.238030 2.932644 6.820157 4.293737 6.739873 8.133337 6.304711 8.949139 7.404563 1.101894 3.479554 6.277057 7.892441 4.831805 8.704284 5.307015 10.020286 7.423870 0.000000 3.790123 2.133393 3.497737 7.010843 7.417230 3.613939 4.774008 2.757604 5.042607 5.896608 5.180059 3.457052 5.927215 4.638880 5.598039 6.912932 5.182038 7.674264 6.234143 1.106465 4.793573 6.207658 6.928792 5.397086 7.499712 4.304019 8.712082 6.324019 1.813426 0.000000 4.305577 2.056677 3.843854 8.008740 7.395811 4.338343 5.676553 3.329739 5.623957 6.814630 6.140079 4.115498 6.699704 5.497082 5.945763 7.318781 5.185060 7.900476 6.073448 1.100105 5.168561 7.227928 7.698506 6.243139 8.068236 4.132925 8.984369 5.910886 1.811061 1.807086 0.000000 6.429896 4.840817 2.135588 7.124897 11.346719 5.153839 5.224926 4.136864 7.556410 6.634193 4.235742 2.798699 7.650450 2.884970 8.794440 10.056474 8.931498 11.218889 10.268392 4.753384 1.106418 4.777897 8.674758 2.347163 10.243777 8.135796 12.195912 10.588700 3.942757 4.997683 5.702298 0.000000 6.826618 4.685831 2.047795 8.253953 11.522660 5.711017 6.117216 4.436017 8.099949 7.593095 5.351508 3.327021 8.427960 3.955477 9.184874 10.540278 9.072439 11.584345 10.327755 4.472304 1.099415 6.056354 9.498395 3.651993 10.881583 8.145359 12.620692 10.483495 3.480969 5.044331 5.171757 1.804751 0.000000 6.342163 4.752352 2.131823 7.037203 11.232775 5.073715 5.143968 4.077161 7.455320 6.541607 4.178206 2.764135 7.546579 2.858730 8.687894 9.964271 8.805537 11.120148 10.142096 5.065504 1.105981 4.726408 8.562987 2.367528 10.168526 7.995528 12.105471 10.451999 4.328630 5.619070 5.884091 1.812099 1.804519 0.000000 0.5608097 0.1806009 0.1378947 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9987 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.583006924786 -971.049741784093 0.533265140693 -971.609041930370 -0.559300146277 -971.841339917009 -0.232297986639 -971.850939050125 -0.009599133116 -971.859772112626 -0.008833062500 -971.860730863440 -0.000958750815 -971.860866332788 -0.000135469348 -971.860906309945 -0.000039977157 -971.860929397320 -0.000023087375 -971.860939655981 -0.000010258660 -971.860909848610 0.000029807371 -971.860909922831 -0.000000074221 -971.860910259383 -0.000000336552 -971.860910379660 -0.000000120277 -971.860910412951 -0.000000033291 -971.860910414493 -0.000000001542 -971.860910414801 -0.000000000308 -971.860910414830 -0.000000000029 -971.860910414855 -0.000000000025 -971.860910415 20 9.683306832878e+02 -5.429078848468e+03 1.908705786662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05325634e+00 -9.82185975e-01 5.47935380e-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 34 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000633886 0.002634038 -0.001749057 0.001830386 0.002540412 -0.006019495 -0.005756755 -0.011108638 -0.002108022 -0.016354493 0.084520560 -0.001764578 0.012076387 -0.005971837 0.000127041 -0.008628477 -0.008677804 -0.001732447 0.001495525 0.006380414 0.000623324 0.001799084 0.013384692 -0.006046968 0.014502456 -0.030560125 0.001522702 0.016634239 -0.074414982 0.002278070 -0.000873274 0.011015453 -0.000500177 0.013424813 0.000683742 0.003079933 -0.006216409 0.026897131 0.000111091 -0.005892543 0.000905177 0.000446786 -0.009741833 0.013334694 0.000483391 0.008084487 0.004084902 0.001656119 -0.002647483 -0.011036872 -0.004513606 0.004078521 0.003432557 0.002206303 -0.000438784 -0.004053891 -0.001934192 0.001429985 -0.014684268 -0.006237695 0.001336359 -0.014046699 -0.000748400 0.001932127 -0.000745272 -0.000092135 0.003512279 -0.001893126 -0.000499007 -0.004805389 0.000884385 0.000076472 -0.000227617 0.002968979 0.002064861 -0.000196734 -0.000170624 -0.000040183 -0.000903663 -0.000552792 -0.000216429 -0.000199695 0.001158630 0.000401097 -0.003094414 -0.002614246 0.003337814 0.002534985 0.000964851 0.008856879 -0.001057749 -0.006453751 0.006640058 -0.005242131 0.004609260 0.004830473 -0.008097008 0.002429004 0.000066304 -0.004931066 0.004156042 -0.004606327 0.084520560 0.013205888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.875222540031 -971.875237521699 -0.000014981669 -971.875237235932 0.000000285767 -971.875237636084 -0.000000400151 -971.875237648142 -0.000000012058 -971.875237652696 -0.000000004554 -971.875237652849 -0.000000000153 -971.875237652892 -0.000000000044 -971.875237652879 0.000000000014 -971.875237653 9 9.673562640969e+02 -5.387685559226e+03 1.888575425920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 -18.845532 -18.819454 -18.795249 -18.738369 -14.008919 -10.006578 -9.995206 -9.992379 -9.985995 -9.983028 -9.971791 -9.954128 -9.948251 -9.947040 -9.945727 -9.932283 -9.930987 -9.929086 -9.926580 -9.924730 -9.924469 -1.033721 -0.997563 -0.966758 -0.931289 -0.874115 -0.804242 -0.776382 -0.733723 -0.715519 -0.707815 -0.701852 -0.667709 -0.638621 -0.625578 -0.598696 -0.577196 -0.569465 -0.543977 -0.516282 -0.502601 -0.489084 -0.473884 -0.467189 -0.448900 -0.439454 -0.437857 -0.432886 -0.426294 -0.413711 -0.408310 -0.405016 -0.395759 -0.390860 -0.387418 -0.376932 -0.369499 -0.355214 -0.353002 -0.350894 -0.346544 -0.335054 -0.316560 -0.316109 -0.306639 -0.295372 -0.279736 -0.253807 -0.251881 -0.236715 -0.218588 -0.211324 -0.205268 -0.197661 -0.113982 -0.072091 -0.059626 -0.050487 -0.026254 0.000647 0.028386 0.038302 0.059872 0.072713 0.080722 0.083938 0.093357 0.107146 0.111576 0.120449 0.125815 0.136805 0.140751 0.144371 0.148386 0.150078 0.155578 0.160026 0.165114 0.174004 0.179096 0.182575 0.195507 0.200876 0.204510 0.208426 0.220336 0.227096 0.237615 0.245010 0.247267 0.248469 0.257268 0.260136 0.267800 0.269775 0.275847 0.279666 0.286632 0.289421 0.299952 0.305369 0.308406 0.314716 0.318198 0.320777 0.333927 0.336830 0.342247 0.350047 0.353811 0.363789 0.370387 0.372879 0.377951 0.388378 0.394172 0.396189 0.399842 0.408409 0.415849 0.423280 0.429968 0.434301 0.437285 0.443224 0.461277 0.475459 0.479000 0.486707 0.491706 0.529751 0.544018 0.550202 0.559235 0.565137 0.584477 0.586501 0.601570 0.617236 0.622091 0.632404 0.643563 0.657438 0.673248 0.694457 0.720909 0.733724 0.736949 0.770044 0.778852 0.790881 0.803810 0.816647 0.829109 0.839864 0.852786 0.871769 0.880748 0.894341 0.898820 0.919642 0.929568 0.941253 0.961305 0.976322 0.987954 0.999925 1.019419 1.027379 1.044620 1.052130 1.058624 1.076232 1.081663 1.101384 1.116008 1.127133 1.151879 1.156738 1.172328 1.185218 1.193834 1.209148 1.245174 1.287415 1.307381 1.343855 1.406981 1.429994 1.495250 1.684397 1.727270 1.754550 1.798487 22.229876 22.405244 22.479267 22.493998 22.505459 22.513927 22.517339 22.556369 22.576048 22.642530 22.655296 22.661847 22.705400 22.709098 22.739304 22.774359 31.499168 41.509117 41.543015 41.546362 41.570207 29.114740 29.116352 29.117224 29.117627 22.046723 15.954915 15.953663 15.955772 15.955508 15.954568 15.958207 15.953977 15.958509 15.955148 15.955325 15.953580 15.951672 15.954001 15.953520 15.951959 15.953999 2.536258 2.507095 2.594009 2.594246 1.821316 1.642439 1.744932 1.751781 1.813769 1.673853 1.709314 1.657998 1.682937 1.672943 1.666620 1.657498 1.652164 1.738361 1.792344 1.371378 1.470091 1.566114 1.448909 1.614825 1.294283 1.516817 1.367639 1.333671 1.365212 1.471175 1.341511 1.230453 1.320839 1.416408 1.519845 1.074701 2.379981 1.341803 1.532926 1.463153 1.557483 1.962945 2.104137 1.536780 1.963809 1.573781 1.895214 1.284246 1.615312 1.876880 1.888964 1.917403 2.362578 1.767460 1.717806 1.469118 1.682732 1.876250 2.182090 1.923314 2.042931 2.282822 1.230309 1.645683 1.599370 1.518728 1.449497 1.542971 1.802619 1.677212 1.597266 1.271706 1.732675 1.304545 1.207949 1.843032 1.754260 1.263686 1.549914 1.297725 1.460271 1.578412 1.228145 1.514828 1.692629 1.573498 1.884996 1.347826 1.879689 1.443849 1.672991 1.694125 1.262684 1.648137 1.048013 1.197735 1.747845 1.601792 1.697633 2.140188 1.671922 1.505088 1.749453 1.743374 1.540333 1.727564 1.549798 2.006778 1.828418 2.237217 1.765814 1.861563 1.865981 1.903039 1.673605 1.919421 2.042317 2.000895 2.073131 1.935773 1.997526 2.245123 1.775699 2.130932 2.333653 2.208843 2.285646 1.522061 1.665932 2.131429 2.515347 2.630368 2.485445 1.724015 2.697973 2.689954 2.855242 2.690863 2.597166 2.068970 2.519625 2.142333 2.091427 2.268166 2.728702 2.583101 2.641412 2.222211 2.550948 2.308436 2.640826 2.513862 2.607159 2.432326 2.746251 2.513681 2.561763 2.718106 2.635879 2.910764 2.810763 2.832707 2.805488 2.852149 2.780473 2.864008 2.876712 2.621495 2.887792 2.683286 2.810332 2.776114 2.779364 2.737914 2.864202 2.905020 2.803913 2.850558 2.848806 2.813845 2.953571 2.869654 2.871434 3.130767 2.819996 2.979002 3.099391 2.864211 2.937095 3.523550 5.214299 5.399667 5.398340 5.452079 57.410732 57.407740 57.406901 57.392109 57.405336 57.395316 57.405662 57.406922 57.407574 57.400931 57.397792 57.397830 57.387348 57.400295 57.386996 57.384925 80.069990 105.843611 105.841760 105.841271 105.842856 9.673562640969D+02 PT3662.500S 2018-01-19T20:53:22.000+01:00 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 34 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.251298 -0.255507 -0.265034 -0.203177 0.012535 0.083226 0.232437 0.057281 0.302146 0.121393 -0.417500 0.256437 -0.471356 -0.361637 0.319518 -0.326059 -0.299921 -0.351070 -0.347943 -0.526678 -0.535013 0.276125 0.268184 0.251285 0.248693 0.272663 0.244103 0.244895 0.257967 0.219234 0.232416 0.229718 0.247481 0.234456 0.00000 -10.00658 -9.99521 -9.99238 -9.98600 -9.98303 -9.97179 -9.95413 -9.94825 -9.94704 -9.94573 -9.93228 -9.93099 -9.92909 -9.92658 -9.92473 -9.92447 -1.03372 -0.99756 -0.96676 -0.93129 -0.87411 -0.80424 -0.77638 -0.73372 -0.71552 -0.70781 -0.70185 -0.66771 -0.63862 -0.62558 -0.59870 -0.57720 -0.56946 -0.54398 -0.51628 -0.50260 -0.48908 -0.47388 -0.46719 -0.44890 -0.43945 -0.43786 -0.43289 -0.42629 -0.41371 -0.40831 -0.40502 -0.39576 -0.39086 -0.38742 -0.37693 -0.36950 -0.35521 -0.35300 -0.35089 -0.34654 -0.33505 -0.31656 -0.31611 -0.30664 -0.29537 -0.27974 -0.25381 -0.25188 -0.23671 -0.21859 -0.21132 -0.20527 -0.19766 -0.11398 -0.07209 -0.05963 -0.05049 -0.02625 0.00065 0.02839 0.03830 0.05987 0.07271 0.08072 0.08394 0.09336 0.10715 0.11158 0.12045 0.12582 0.13681 0.14075 0.14437 0.14839 0.15008 0.15558 0.16003 0.16511 0.17400 0.17910 0.18257 0.19551 0.20088 0.20451 0.20843 0.22034 0.22710 0.23761 0.24501 0.24727 0.24847 0.25727 0.26014 0.26780 0.26978 0.27585 0.27967 0.28663 0.28942 0.29995 0.30537 0.30841 0.31472 0.31820 0.32078 0.33393 0.33683 0.34225 0.35005 0.35381 0.36379 0.37039 0.37288 0.37795 0.38838 0.39417 0.39619 0.39984 0.40841 0.41585 0.42328 0.42997 0.43430 0.43728 0.44322 0.46128 0.47546 0.47900 0.48671 0.49171 0.52975 0.54402 0.55020 0.55923 0.56514 0.58448 0.58650 0.60157 0.61724 0.62209 0.63240 0.64356 0.65744 0.67325 0.69446 0.72091 0.73372 0.73695 0.77004 0.77885 0.79088 0.80381 0.81665 0.82911 0.83986 0.85279 0.87177 0.88075 0.89434 0.89882 0.91964 0.92957 0.94125 0.96131 0.97632 0.98795 0.99993 1.01942 1.02738 1.04462 1.05213 1.05862 1.07623 1.08166 1.10138 1.11601 1.12713 1.15188 1.15674 1.17233 1.18522 1.19383 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|34 H 1S|2S 1.13229 0.85935 0.94668 0.90331 0.99274 1.20172 1.25241 0.17344 0.35881 0.44919 1.13232 0.85942 0.94253 0.90549 1.29351 0.96695 1.16935 0.43825 0.17083 0.39051 1.13232 0.85937 0.94328 0.90426 0.97421 1.15238 1.30559 0.15736 0.36627 0.47816 1.13254 0.85916 0.97447 0.86818 1.32725 1.04636 0.98884 0.45487 0.22870 0.36742 1.15983 0.83029 0.89723 0.74504 1.12402 0.97056 0.80838 0.20855 -0.02536 0.27694 1.17438 0.81370 0.76682 0.37045 0.75308 0.95349 0.84334 0.04165 -0.01856 0.20969 1.17428 0.81383 0.74877 0.45413 0.93015 0.89077 0.81633 -0.08365 -0.23863 0.24825 1.17430 0.81391 0.75748 0.34172 0.91831 0.78757 0.86457 0.06712 -0.01791 0.21421 1.17448 0.81369 0.77766 0.35291 0.82826 0.88662 0.80265 -0.08977 -0.03387 0.20473 1.17452 0.81384 0.78161 0.30982 0.92280 0.86802 0.71820 0.04228 0.05924 0.18253 1.17436 0.81399 0.74964 0.59205 0.90906 0.96215 0.74617 0.09433 0.16587 0.21180 1.17443 0.81389 0.77185 0.34207 0.85176 0.86090 0.82373 -0.08052 -0.02366 0.21154 1.17430 0.81396 0.74474 0.56956 0.93330 0.91829 0.79271 0.15174 0.06800 0.26193 1.17430 0.81406 0.74388 0.55485 0.94778 0.89284 0.80121 0.14730 -0.00065 0.27986 1.17437 0.81388 0.75823 0.43583 0.90323 0.92800 0.77296 -0.14685 -0.19077 0.21551 1.17435 0.81399 0.75126 0.56471 0.91439 0.94509 0.76244 -0.02678 0.17179 0.23422 1.17437 0.81398 0.75313 0.56547 0.95413 0.91644 0.74658 0.09588 0.05585 0.22461 1.17443 0.81412 0.76676 0.50973 0.95731 0.87381 0.74953 0.18027 0.10944 0.22091 1.17443 0.81414 0.76787 0.50761 0.88154 0.95065 0.74719 0.12535 0.15385 0.22280 1.17438 0.81431 0.74897 0.69248 0.96766 0.82289 0.83454 0.18959 0.13619 0.13605 1.17435 0.81429 0.74917 0.69110 0.68964 0.97401 0.96958 0.06381 0.22196 0.18583 0.50843 0.21035 0.50880 0.24028 0.51423 0.23789 0.51463 0.25579 0.50853 0.20947 0.51574 0.23952 0.51590 0.23922 0.50931 0.23267 0.51244 0.26998 0.51381 0.25110 0.51145 0.26171 0.51245 0.23814 0.51092 0.25581 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 34 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.269925 -0.269154 -0.273195 -0.247778 0.004522 0.091957 0.245767 0.078733 0.282647 0.127145 -0.419409 0.254006 -0.428508 -0.355427 0.335629 -0.305468 -0.300451 -0.356294 -0.345424 -0.517056 -0.533746 0.281210 0.250922 0.247881 0.229587 0.282003 0.244736 0.244875 0.258024 0.217574 0.235096 0.226840 0.249406 0.233276 0.00000 -2.08407183e+00 -1.18157840e+00 4.67372484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2972 -3.0033 1.1879 6.2041 -100.2947 -130.5866 -123.7626 14.5002 -0.7053 -3.9915 17.9199 -12.3720 -5.5479 14.5002 -0.7053 -3.9915 -294.8997 -128.0596 -18.5909 7.3319 52.5382 0.1148 -6.0431 -5.6437 0.1449 10.2105 -6981.6569 -2573.4377 -181.1449 480.3106 112.3625 -17.7780 -36.3718 43.4630 -2.0239 -1512.6598 -1312.1669 -427.9604 11.0625 -9.4958 -17.9480 0 -971.8752377 6.554E-9 1.22E-5 13.3230151,-9.1982712,-4.1247439,10.7805466,-0.524345,-2.9675482 C01 [X(C16H13N1O4)] -2.0840718 -1.1815784 0.4673725 @ 0.000036855 0.000033756 0.000011501 -0.000003911 0.000008846 -0.000015695 0.000006085 0.000020465 -0.000004149 -0.000005545 -0.000005376 -0.000000584 -0.000007938 0.000009941 0.000012508 -0.000023184 -0.000011398 -0.000002998 -0.000014600 0.000007994 0.000002394 0.000028787 -0.000014641 0.000003778 -0.000056247 -0.000032501 -0.000010027 0.000016722 0.000005590 0.000000877 0.000007879 0.000002582 -0.000001841 -0.000021949 0.000004899 -0.000004217 0.000015117 0.000007852 -0.000000052 0.000000164 -0.000020213 -0.000001510 0.000032545 -0.000002785 0.000000489 -0.000026790 0.000001677 0.000008415 -0.000003436 0.000006581 0.000003901 0.000013399 -0.000006421 -0.000022708 0.000003516 -0.000003828 -0.000000749 0.000002018 -0.000002494 0.000021093 0.000002911 -0.000000186 0.000006068 -0.000000776 0.000000216 -0.000001311 -0.000000484 0.000000189 -0.000000612 0.000000239 0.000001194 -0.000001306 0.000000266 0.000003289 0.000000190 -0.000000135 -0.000000283 -0.000000886 -0.000000714 0.000000046 0.000006673 0.000001565 0.000001293 0.000003077 0.000002216 -0.000003380 -0.000003359 -0.000003523 0.000000244 -0.000004173 0.000001254 -0.000002102 0.000001436 0.000000508 -0.000003769 -0.000003102 -0.000003449 -0.000001650 -0.000001933 0.000000634 -0.000005626 -0.000001187 270.17549999999983 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244087 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000244087-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 000244087 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000036 0.038377 0.009729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.8786702623 236 556 236 74 74 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 34 34 34 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 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.688978 0.000000 4.782866 2.819224 0.000000 4.179842 6.099842 6.532858 0.000000 5.018521 6.868784 9.544197 7.681325 0.000000 1.404387 2.412788 3.683573 3.694946 6.415445 0.000000 2.465966 3.735740 4.241595 2.427021 7.161241 1.420901 0.000000 2.393101 1.396970 2.390287 4.912311 7.250518 1.418815 2.489788 0.000000 1.401468 4.088246 6.058758 3.660178 4.344273 2.422780 2.836827 3.686951 0.000000 2.903151 4.927677 5.726244 1.276815 6.715278 2.518845 1.485584 3.838813 2.496354 0.000000 3.735342 4.247497 3.755369 2.920336 8.563107 2.434069 1.414385 2.854331 4.249852 2.531473 0.000000 3.693716 2.496107 1.399014 5.145485 8.645794 2.434041 2.844540 1.426556 4.855577 4.329931 2.450699 0.000000 2.425027 4.980572 6.443038 2.408463 5.297013 2.812333 2.485349 4.228189 1.377254 1.467127 3.807636 5.104561 0.000000 4.209652 3.778092 2.491493 4.321039 9.219039 2.806052 2.448963 2.473585 5.075223 3.817259 1.402352 1.422983 4.931998 0.000000 2.379002 4.788396 7.147008 4.964763 2.864990 3.698469 4.305922 4.762946 1.479346 3.899754 5.714620 6.068541 2.558407 6.459967 0.000000 3.713944 6.203843 8.496027 5.353947 2.451057 4.937177 5.288830 6.105778 2.534482 4.529884 6.696113 7.356449 3.064557 7.601985 1.420695 0.000000 2.715900 4.432079 7.095559 6.173238 2.451887 4.113146 5.074750 4.822874 2.519172 5.007484 6.418048 6.231856 3.817803 6.907641 1.421085 2.430802 0.000000 4.812601 7.065204 9.555062 6.757115 1.368352 6.134544 6.627763 7.182045 3.811508 5.934135 8.041253 8.505576 4.470003 8.874228 2.440464 1.409802 2.765564 0.000000 4.126220 5.647017 8.391403 7.396835 1.367311 5.523153 6.466637 6.178494 3.802537 6.291775 7.822342 7.598285 4.995133 8.314295 2.440989 2.764570 1.411313 2.326772 0.000000 3.830785 1.481562 2.952832 7.187819 7.589787 3.580099 4.823167 2.461193 5.194962 6.048887 5.167563 3.130412 6.116947 4.483778 5.767692 7.154505 5.258904 7.909601 6.328318 0.000000 6.109124 4.284975 1.468751 7.200050 10.964584 4.889405 5.138256 3.738296 7.308607 6.597600 4.285823 2.457280 7.517419 2.884937 8.486731 9.799897 8.519795 10.915392 9.834630 4.315876 0.000000 4.611869 5.340511 4.668222 2.588332 9.227819 3.415376 2.151997 3.948276 4.884400 2.715196 1.094292 3.453496 4.157117 2.184926 6.363116 7.187316 7.217350 8.575030 8.600294 6.242972 4.960859 0.000000 3.413593 6.035494 7.525525 2.652631 5.214474 3.904425 3.473658 5.319849 2.146681 2.190873 4.702332 6.176295 1.092169 5.915775 2.831596 2.795851 4.230266 4.166366 5.197369 7.158579 8.570282 4.873977 0.000000 5.303100 4.675340 2.762493 4.984858 10.311708 3.899516 3.434736 3.463651 6.144809 4.691716 2.161985 2.187099 5.912522 1.093479 7.544302 8.663352 7.999060 9.950947 9.404708 5.220585 2.557828 2.515464 6.849754 0.000000 4.147826 6.785503 8.841890 4.810791 3.420343 5.178140 5.234015 6.474676 2.792277 4.211179 6.591410 7.606441 2.795997 7.649600 2.200338 1.093893 3.439977 2.166632 3.857036 7.783527 10.062389 6.923696 2.166896 8.666128 0.000000 2.350413 3.467997 6.218064 6.308168 3.431042 3.633050 4.809900 4.063701 2.741206 5.064599 6.046337 5.488160 4.114967 6.330407 2.184310 3.429650 1.092749 3.857872 2.183566 4.263757 7.666000 6.952219 4.755038 7.404322 4.361856 0.000000 5.814308 8.139693 10.583716 7.302742 2.091174 7.092894 7.463023 8.200344 4.709581 6.619916 8.865917 9.494279 5.160289 9.781045 3.440182 2.180459 3.860706 1.095584 3.303054 8.982952 11.923070 9.313761 4.654679 10.843532 2.501012 4.952666 0.000000 4.775377 5.824444 8.635105 8.340837 2.089846 6.126053 7.205172 6.572810 4.696646 7.187908 8.507558 7.996285 5.961815 8.854992 3.440910 3.859697 2.181832 3.302987 1.095584 6.350171 10.096705 9.355551 6.243383 9.930942 4.951507 2.527422 4.173011 0.000000 4.647740 2.137721 2.291374 7.591227 8.665779 4.111988 5.188164 2.788316 6.031243 6.543293 5.238030 2.932645 6.820157 4.293737 6.739873 8.133338 6.304711 8.949140 7.404562 1.101894 3.479554 6.277058 7.892442 4.831806 8.704284 5.307015 10.020286 7.423870 0.000000 3.790123 2.133393 3.497736 7.010843 7.417230 3.613939 4.774007 2.757604 5.042606 5.896607 5.180059 3.457051 5.927214 4.638880 5.598038 6.912932 5.182038 7.674264 6.234142 1.106465 4.793573 6.207657 6.928791 5.397085 7.499711 4.304018 8.712081 6.324019 1.813426 0.000000 4.305578 2.056677 3.843854 8.008740 7.395812 4.338343 5.676552 3.329739 5.623956 6.814629 6.140079 4.115498 6.699703 5.497081 5.945762 7.318781 5.185060 7.900477 6.073448 1.100105 5.168561 7.227928 7.698505 6.243139 8.068236 4.132925 8.984369 5.910886 1.811060 1.807085 0.000000 6.429896 4.840817 2.135588 7.124898 11.346719 5.153839 5.224926 4.136863 7.556409 6.634193 4.235742 2.798699 7.650449 2.884970 8.794439 10.056474 8.931498 11.218889 10.268392 4.753383 1.106418 4.777898 8.674758 2.347163 10.243776 8.135796 12.195912 10.588700 3.942757 4.997683 5.702297 0.000000 6.826619 4.685832 2.047796 8.253953 11.522661 5.711017 6.117216 4.436017 8.099949 7.593095 5.351509 3.327022 8.427960 3.955478 9.184874 10.540278 9.072440 11.584346 10.327755 4.472304 1.099416 6.056355 9.498396 3.651993 10.881583 8.145359 12.620692 10.483496 3.480969 5.044331 5.171757 1.804751 0.000000 6.342164 4.752352 2.131824 7.037203 11.232775 5.073715 5.143968 4.077161 7.455319 6.541607 4.178206 2.764136 7.546579 2.858730 8.687894 9.964271 8.805538 11.120148 10.142095 5.065504 1.105981 4.726408 8.562987 2.367527 10.168526 7.995529 12.105470 10.451999 4.328631 5.619070 5.884091 1.812099 1.804519 0.000000 C16H13NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,14,16,17,18,19,13,15,7,10,12,9,6,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:34OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s1;s4s7;s7;s3s8;s9s10;s11s12;s9;s15;s15;s5s16;s5s17;s2;s3;s11;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5608098 0.1806009 0.1378947 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= 11628 NPrTT= 60511 LenC2= 9987 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -971.597344806786 -970.965280732595 0.632064074191 -971.606102504954 -0.640821772359 -971.852714790455 -0.246612285500 -971.863168423196 -0.010453632742 -971.873621719115 -0.010453295919 -971.874555151180 -0.000933432064 -971.874917668890 -0.000362517711 -971.875098963056 -0.000181294166 -971.875179301728 -0.000080338672 -971.875207867819 -0.000028566090 -971.875211475392 -0.000003607573 -971.875203674240 0.000007801152 -971.875203671077 0.000000003163 -971.875204052962 -0.000000381885 -971.875204153637 -0.000000100675 -971.875204177233 -0.000000023596 -971.875204179797 -0.000000002565 -971.875204179864 -0.000000000067 -971.875204179909 -0.000000000045 -971.875204180 20 9.673563837263e+02 -5.387685887607e+03 1.888575629439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728697. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 8.32D+02 1.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.89D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.78D+00 9.21D-02. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.15D-03 4.83D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.70D-07 7.91D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.90D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.75D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.252 -8.474 238.439 2.654 4.843 86.208 529.160 -31.082 597.006 5.188 25.282 134.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.800S 2018-01-19T21:04:59.000+01:00 -18.84554 -18.81945 -18.79525 -18.73837 -14.00892 -10.00658 -9.99520 -9.99237 -9.98599 -9.98302 -9.97179 -9.95413 -9.94825 -9.94704 -9.94572 -9.93228 -9.93098 -9.92908 -9.92658 -9.92473 -9.92446 -1.03372 -0.99756 -0.96676 -0.93129 -0.87411 -0.80424 -0.77638 -0.73372 -0.71552 -0.70781 -0.70185 -0.66771 -0.63862 -0.62558 -0.59870 -0.57720 -0.56946 -0.54398 -0.51628 -0.50260 -0.48908 -0.47388 -0.46719 -0.44890 -0.43945 -0.43786 -0.43289 -0.42629 -0.41371 -0.40831 -0.40502 -0.39576 -0.39086 -0.38742 -0.37693 -0.36950 -0.35521 -0.35300 -0.35089 -0.34654 -0.33505 -0.31656 -0.31611 -0.30664 -0.29537 -0.27974 -0.25381 -0.25188 -0.23672 -0.21859 -0.21132 -0.20527 -0.19766 -0.11398 -0.07209 -0.05963 -0.05048 -0.02625 0.00065 0.02839 0.03830 0.05988 0.07271 0.08073 0.08394 0.09337 0.10715 0.11158 0.12045 0.12582 0.13681 0.14075 0.14437 0.14838 0.15008 0.15558 0.16003 0.16511 0.17401 0.17909 0.18258 0.19551 0.20088 0.20452 0.20843 0.22034 0.22710 0.23764 0.24502 0.24727 0.24847 0.25727 0.26015 0.26781 0.26978 0.27585 0.27967 0.28664 0.28943 0.29995 0.30537 0.30841 0.31472 0.31820 0.32078 0.33394 0.33684 0.34225 0.35005 0.35381 0.36379 0.37039 0.37288 0.37797 0.38838 0.39417 0.39621 0.39985 0.40841 0.41587 0.42328 0.42997 0.43431 0.43729 0.44322 0.46128 0.47546 0.47900 0.48670 0.49171 0.52975 0.54401 0.55020 0.55923 0.56513 0.58448 0.58650 0.60157 0.61723 0.62209 0.63242 0.64358 0.65745 0.67324 0.69446 0.72090 0.73372 0.73694 0.77004 0.77885 0.79088 0.80380 0.81664 0.82911 0.83986 0.85279 0.87177 0.88075 0.89434 0.89882 0.91965 0.92957 0.94126 0.96132 0.97633 0.98796 0.99991 1.01942 1.02739 1.04462 1.05214 1.05864 1.07625 1.08166 1.10139 1.11599 1.12714 1.15188 1.15675 1.17234 1.18522 1.19383 1.20916 1.24517 1.28741 1.30739 1.34386 1.40698 1.42999 1.49524 1.68441 1.72728 1.75454 1.79848 22.22988 22.40525 22.47927 22.49400 22.50546 22.51393 22.51734 22.55637 22.57605 22.64253 22.65530 22.66185 22.70540 22.70910 22.73930 22.77437 31.49917 41.50911 41.54301 41.54636 41.57021 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 34 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.269983 -0.269114 -0.273197 -0.247803 0.004541 0.092269 0.245569 0.078637 0.282695 0.127208 -0.419498 0.254068 -0.428526 -0.355485 0.335650 -0.305464 -0.300472 -0.356346 -0.345434 -0.517108 -0.533734 0.281223 0.250911 0.247896 0.229602 0.282027 0.244746 0.244873 0.258041 0.217589 0.235097 0.226837 0.249403 0.233281 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 O O N C C C C C C C C C C C C C C C C -0.269983 -0.269114 -0.273197 -0.247803 0.004541 0.092269 0.245569 0.078637 0.282695 0.127208 -0.138275 0.254068 -0.177615 -0.107589 0.335650 -0.075862 -0.018445 -0.111600 -0.100561 0.193619 0.175787 0.00000 -2.14203364e+00 -1.08352953e+00 4.42292211e-01 3.11252302e+02 -8.47407455e+00 2.38438970e+02 2.65388373e+00 4.84260102e+00 8.62075422e+01 -4.1586 -0.0006 0.0002 0.0003 3.9450 7.6135 30.5286 39.7051 61.4228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5011 39.6786 61.4204 77.0301 80.3739 94.2551 125.0117 138.2375 158.6256 185.9383 197.4343 210.5335 232.1967 256.0744 276.5857 303.9673 309.6705 340.1015 366.3809 374.4704 390.5210 467.9591 474.8041 488.0846 548.1979 564.4960 583.2686 612.8943 644.1851 647.2086 661.4618 687.7873 703.7270 722.1259 744.0540 771.1983 815.0259 822.4025 837.7051 869.1289 890.9830 892.9343 911.6247 960.5877 966.1508 970.7197 990.1133 993.2476 1012.9227 1062.1014 1066.9559 1092.0403 1109.0527 1111.4907 1132.5436 1149.5316 1158.3820 1191.9867 1202.0928 1224.6070 1250.9866 1262.1810 1280.3726 1297.5603 1325.2854 1344.2800 1390.4618 1404.2195 1406.8616 1430.4050 1442.0436 1456.2071 1464.6789 1468.7148 1471.0766 1478.6601 1488.6756 1540.4681 1552.8768 1563.2489 1587.1917 1607.2976 1621.3228 2971.8067 2981.9901 3066.0234 3089.9184 3132.0079 3132.4879 3136.8271 3140.2800 3155.1539 3165.6742 3173.8939 3182.6428 3186.5107 3.6689 4.5773 2.5850 4.1189 4.3075 3.9649 4.3298 2.5066 2.0849 3.7807 5.5498 4.4657 1.3043 6.4934 5.1065 6.7346 4.4743 5.0495 2.4972 5.3738 6.5771 5.4739 6.0744 9.0423 5.1120 6.3830 5.9855 7.1014 4.7631 4.7016 6.9658 5.7115 2.9257 7.4078 3.1776 5.5281 6.8568 1.4795 1.5259 1.6884 5.9249 1.3360 6.9511 7.0633 1.3331 1.4267 1.4348 8.3647 4.6020 3.0926 2.9808 1.6458 1.2321 1.2555 1.8153 1.3905 1.6836 1.8703 2.8683 1.2796 1.9854 3.1819 2.9694 5.7170 2.4768 2.1505 6.5863 2.1762 2.7319 1.3005 1.3264 1.0770 2.0008 1.0515 1.1369 1.0558 2.7673 7.8180 8.6868 7.9719 5.8375 8.0353 7.7452 1.0323 1.0329 1.1047 1.1000 1.1040 1.1008 1.0879 1.0913 1.0874 1.0964 1.0963 1.0958 1.0916 0.0020 0.0042 0.0057 0.0144 0.0164 0.0208 0.0399 0.0282 0.0309 0.0770 0.1275 0.1166 0.0414 0.2509 0.2302 0.3666 0.2528 0.3441 0.1975 0.4440 0.5910 0.7063 0.8068 1.2692 0.9051 1.1984 1.1997 1.5717 1.1646 1.1603 1.7957 1.5919 0.8537 2.2760 1.0365 1.9371 2.6836 0.5896 0.6309 0.7514 2.7712 0.6276 3.4036 3.8400 0.7332 0.7921 0.8287 4.8620 2.7820 2.0554 1.9993 1.1564 0.8929 0.9138 1.3719 1.0826 1.3310 1.5657 2.4420 1.1306 1.8306 2.9866 2.8681 5.6712 2.5631 2.2896 7.5026 2.5282 3.1858 1.5677 1.6251 1.3456 2.5290 1.3364 1.4495 1.3600 3.6133 10.9308 12.3419 11.4781 8.6644 12.2305 11.9955 5.3713 5.4115 6.1183 6.1879 6.3809 6.3644 6.3068 6.3405 6.3780 6.4737 6.5066 6.5395 6.5304 0.4578 0.9513 3.8289 1.6482 0.7864 3.0368 8.4101 6.0221 1.1811 6.4753 0.4746 6.3882 0.7687 0.2212 4.1749 2.3445 1.6870 1.5416 0.0453 3.5243 1.1642 15.9411 13.1128 0.8672 6.2065 3.8694 1.2745 15.2016 7.8658 8.9262 0.7892 0.3310 7.6754 15.8522 0.8298 3.8242 5.8602 61.3715 49.7838 21.3405 8.9354 0.4659 6.1926 3.0996 1.1472 0.3799 1.4040 32.3001 59.9288 136.3736 91.1082 6.9989 7.1614 0.1669 29.8539 8.0825 31.2922 55.0884 40.8743 6.8092 35.1752 145.5535 16.2131 30.2641 150.5922 255.4131 33.2418 91.7311 11.9579 0.8020 12.4935 12.7337 14.5129 15.2949 66.1690 19.6381 28.5852 14.3416 213.4284 22.9877 72.5094 153.8113 134.7914 71.0309 69.5002 37.4012 32.9401 12.1360 19.4005 19.3717 16.7394 1.7075 12.9034 11.7719 2.7956 3.7845 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.24 0.01 0.02 -0.22 -0.01 -0.03 0.24 0.01 0.03 -0.21 0.03 0.02 0.05 -0.01 0.00 0.08 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.03 -0.06 0.44 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