Gaussian 09 GINC-KIMIK2072 CBGUSER 000084120 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10004.inp" -scrdir="/scratch/" chk=000084120.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084120 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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 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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 8 16 20 18 5 6 11 7 9 8 10 13 14 12 21 17 22 23 24 25 15 18 15 26 16 27 28 17 29 19 30 31 32 33 34 35 1.7819 1.7817 1.3599 1.4272 1.2408 1.4178 1.418 1.4687 1.4089 1.4121 1.4089 1.4122 1.4063 1.4063 1.3976 1.0878 1.3975 1.0876 1.0966 1.0955 1.0966 1.3865 1.4546 1.3909 1.0883 1.3909 1.0888 1.0851 1.3865 1.0848 1.5188 1.0933 1.0931 1.0948 1.0954 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 7 16 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 12 6 6 17 4 4 4 23 23 24 9 9 15 7 7 15 8 8 16 12 12 13 2 2 14 10 10 16 3 3 12 18 18 18 30 30 31 2 2 2 33 33 34 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 8 20 6 11 11 7 9 9 8 10 10 5 13 13 6 14 14 12 21 21 17 22 22 23 24 25 24 25 25 15 18 18 15 26 26 16 27 27 13 28 28 14 17 17 16 29 29 12 19 19 30 31 32 31 32 32 33 34 35 34 35 35 101.8117 117.1076 125.0924 117.4151 117.4117 121.0204 121.9779 116.9802 121.0198 121.9711 116.9876 122.424 116.7601 120.7955 122.4249 116.7687 120.7863 121.9828 119.799 118.1997 121.9761 121.1416 116.8671 112.0287 110.7327 112.013 108.9219 103.8748 109.0068 119.9874 120.0509 119.9607 120.7341 120.7991 118.4668 120.7432 120.4851 118.7717 119.5083 122.7547 117.7367 120.2302 120.2661 119.5034 119.992 116.1274 123.8797 122.047 117.8066 120.1464 110.3136 110.3185 109.2026 111.2032 107.8528 107.8645 111.5256 111.5429 107.1834 112.237 106.9992 107.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 20 20 16 16 16 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 9 9 18 18 9 9 15 15 7 7 26 26 8 8 27 27 2 2 14 14 3 3 3 12 12 12 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 7 7 8 8 16 16 20 20 20 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 5 13 6 14 14 17 33 34 35 7 9 7 9 8 10 8 10 23 24 25 23 24 25 1 13 1 13 12 21 12 21 1 14 1 14 17 22 17 22 15 26 15 26 16 27 16 27 15 18 15 18 16 29 16 29 13 28 13 28 3 19 3 19 12 28 12 28 2 17 2 17 10 29 10 29 30 31 32 30 31 32 18.5508 -163.082 -18.5487 163.0752 -179.7948 0.0079 63.29 -63.0855 -179.9065 -21.0179 157.245 162.3463 -19.3908 21.02 -157.2397 -162.3441 19.3962 -149.9355 88.2487 -33.6652 33.1651 -88.6507 149.4353 -2.0636 179.6337 179.5898 1.2871 -179.4067 -1.0013 -1.0771 177.3283 2.0619 -179.6258 -179.5947 -1.2824 179.3731 0.8411 1.0467 -177.4853 -179.1415 0.8863 -0.746 179.2818 179.1767 -0.8782 0.7722 -179.2826 0.2985 179.9191 -178.1314 1.4892 -0.2728 -179.9273 178.3187 -1.3358 0.2998 -179.9213 -179.3212 0.4577 0.3282 -179.6308 179.949 -0.01 -0.0782 -179.8681 179.8947 0.1048 179.8506 0.0465 -0.0955 -179.8996 179.9022 -0.4714 -0.2937 179.3327 -118.4439 118.3042 -0.0785 61.5168 -61.7351 179.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10103 LenP2D= 32237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00518 0.00709 0.00860 0.01325 0.01364 0.01453 0.01715 0.01723 0.01773 0.01868 0.01921 0.01926 0.02018 0.02028 0.02063 0.02088 0.02098 0.02127 0.02161 0.02186 0.02203 0.02211 0.02230 0.02236 0.02263 0.03445 0.06958 0.07100 0.07339 0.07525 0.10105 0.10697 0.14369 0.15922 0.15980 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16075 0.16086 0.16189 0.16273 0.16355 0.20866 0.22361 0.22463 0.23055 0.23384 0.23795 0.23885 0.24176 0.24585 0.24600 0.24997 0.25009 0.25063 0.25724 0.26863 0.29639 0.30500 0.30941 0.34047 0.34130 0.34186 0.34205 0.34214 0.34258 0.34303 0.34470 0.34514 0.34952 0.35006 0.35106 0.35221 0.35392 0.35702 0.35860 0.37801 0.38715 0.39577 0.41007 0.41138 0.41354 0.41772 0.43343 0.44133 0.45348 0.45489 0.46116 0.46893 0.47068 0.47746 0.48867 0.55210 0.86573 RFO step: Lambda=-5.45890172D-08. 1 2 0.00019979 0.00000004 0.00000017 0.00000017 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 R37 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 A61 A62 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 3.45345 3.46977 2.65421 2.76690 2.39692 2.68596 2.70274 2.77985 2.70029 2.67365 2.69158 2.67741 2.66269 2.64896 2.68286 2.06682 2.67242 2.06636 2.08319 2.09881 2.08287 2.67943 2.83681 2.66559 2.06933 2.67931 2.06700 2.06726 2.67003 2.06652 2.88364 2.08983 2.08981 2.07945 2.09320 2.09336 2.07831 1.71617 2.04488 2.11283 2.06422 2.06385 2.10741 2.12005 2.05560 2.11207 2.12286 2.04826 2.09648 2.07256 2.11118 2.09000 2.06797 2.12387 2.12263 2.12155 2.03900 2.12450 2.09098 2.06767 1.90425 1.97852 1.90720 1.89660 1.88544 1.88966 2.08616 2.05748 2.13948 2.10332 2.07915 2.10055 2.09354 2.11422 2.07531 2.08676 2.11162 2.08481 2.00999 2.18572 2.08747 2.08795 2.07659 2.11852 2.10639 2.10131 2.07549 1.93856 1.93914 1.90171 1.87535 1.90418 1.90432 1.94290 1.94336 1.83530 1.91254 1.91429 1.91402 0.56897 -2.65442 -0.55869 2.63773 -3.13525 0.00458 1.07092 -1.06886 -3.14052 -0.60783 2.55100 2.84746 -0.27690 0.61771 -2.52377 -2.83751 0.30419 -2.75402 1.41317 -0.69608 0.69236 -1.42364 2.75030 -0.07926 -3.13722 3.04572 -0.01224 3.10395 -0.03909 -0.02090 3.11924 0.06176 -3.13647 -3.07993 0.00502 -3.11381 0.03666 0.02789 -3.10483 -3.02459 0.09762 0.03449 -3.12648 3.05357 -0.07160 -0.03208 3.12594 0.03183 -3.12214 -3.10837 0.02084 -0.03336 3.12456 3.09947 -0.02579 -0.00931 3.13103 -3.13791 0.00242 0.01605 -3.12511 -3.13833 0.00370 -0.02331 3.11952 3.13790 -0.00246 -3.11677 0.02649 0.00877 -3.13116 -3.13421 -0.00935 0.00554 3.13040 -2.09734 2.09932 0.00072 1.04381 -1.04271 -3.14131 0.00001 0.00001 -0.00004 -0.00007 0.00005 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00007 -0.00002 0.00010 0.00006 -0.00002 0.00007 -0.00002 -0.00005 0.00008 -0.00006 -0.00002 0.00010 -0.00010 0.00001 0.00008 -0.00008 0.00000 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00042 -0.00034 0.00042 0.00042 -0.00003 -0.00002 0.00002 0.00006 0.00004 0.00043 0.00030 -0.00008 -0.00021 -0.00043 -0.00047 0.00009 0.00006 0.00015 0.00016 0.00016 -0.00037 -0.00035 -0.00036 0.00006 -0.00002 0.00018 0.00010 0.00004 -0.00004 -0.00008 -0.00016 -0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00005 0.00001 0.00002 -0.00013 -0.00011 -0.00005 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00009 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00006 0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00010 -0.00021 0.00005 0.00004 0.00006 0.00000 0.00004 -0.00007 -0.00001 -0.00005 0.00000 0.00002 0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00001 0.00000 0.00009 -0.00011 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00009 -0.00006 0.00004 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00005 -0.00002 -0.00005 0.00012 -0.00006 -0.00001 -0.00003 0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00005 -0.00001 -0.00004 -0.00005 0.00009 0.00003 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-0.00005 0.00008 -0.00001 0.00011 -0.00039 -0.00027 0.00012 0.00024 0.00021 0.00010 -0.00017 -0.00028 0.00011 0.00002 0.00029 0.00020 -0.00012 0.00003 -0.00024 -0.00009 0.00000 -0.00005 0.00009 0.00004 0.00007 0.00011 -0.00002 0.00003 -0.00012 -0.00007 -0.00024 -0.00019 0.00005 0.00004 0.00016 0.00014 0.00008 -0.00006 0.00010 -0.00005 -0.00017 -0.00001 -0.00007 -0.00021 -0.00005 -0.00011 3.45347 3.46975 2.65413 2.76671 2.39698 2.68600 2.70277 2.77987 2.70033 2.67360 2.69158 2.67736 2.66269 2.64897 2.68294 2.06683 2.67242 2.06637 2.08321 2.09881 2.08288 2.67942 2.83681 2.66559 2.06935 2.67936 2.06701 2.06728 2.67004 2.06653 2.88361 2.08983 2.08982 2.07945 2.09326 2.09343 2.07829 1.71625 2.04494 2.11283 2.06430 2.06380 2.10749 2.12000 2.05557 2.11215 2.12277 2.04827 2.09658 2.07255 2.11113 2.09013 2.06793 2.12380 2.12269 2.12156 2.03894 2.12456 2.09091 2.06768 1.90422 1.97856 1.90719 1.89654 1.88557 1.88961 2.08614 2.05744 2.13954 2.10341 2.07912 2.10049 2.09361 2.11418 2.07529 2.08670 2.11157 2.08492 2.01001 2.18575 2.08743 2.08792 2.07676 2.11838 2.10637 2.10132 2.07549 1.93852 1.93905 1.90171 1.87529 1.90428 1.90441 1.94298 1.94342 1.83546 1.91224 1.91430 1.91404 0.56842 -2.65447 -0.55820 2.63786 -3.13508 0.00477 1.07061 -1.06888 -3.14069 -0.60764 2.55096 2.84754 -0.27704 0.61748 -2.52397 -2.83762 0.30412 -2.75403 1.41323 -0.69596 0.69224 -1.42368 2.75031 -0.07898 -3.13745 3.04621 -0.01226 3.10407 -0.03916 -0.02100 3.11895 0.06157 -3.13628 -3.08016 0.00517 -3.11386 0.03673 0.02787 -3.10472 -3.02498 0.09735 0.03461 -3.12624 3.05378 -0.07150 -0.03225 3.12566 0.03194 -3.12212 -3.10808 0.02104 -0.03348 3.12460 3.09923 -0.02588 -0.00931 3.13098 -3.13782 0.00246 0.01612 -3.12499 -3.13835 0.00372 -0.02343 3.11945 3.13766 -0.00264 -3.11671 0.02652 0.00893 -3.13102 -3.13413 -0.00942 0.00565 3.13035 -2.09751 2.09931 0.00066 1.04360 -1.04277 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.000762 0.000200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.271056e-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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 8 16 20 18 5 6 11 7 9 8 10 13 14 12 21 17 22 23 24 25 15 18 15 26 16 27 28 17 29 19 30 31 32 33 34 35 1.8275 1.8361 1.4045 1.4642 1.2684 1.4214 1.4302 1.471 1.4289 1.4148 1.4243 1.4168 1.409 1.4018 1.4197 1.0937 1.4142 1.0935 1.1024 1.1106 1.1022 1.4179 1.5012 1.4106 1.095 1.4178 1.0938 1.0939 1.4129 1.0936 1.526 1.1059 1.1059 1.1004 1.1077 1.1078 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 7 16 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 12 6 6 17 4 4 4 23 23 24 9 9 15 7 7 15 8 8 16 12 12 13 2 2 14 10 10 16 3 3 12 18 18 18 30 30 31 2 2 2 33 33 34 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 8 20 6 11 11 7 9 9 8 10 10 5 13 13 6 14 14 12 21 21 17 22 22 23 24 25 24 25 25 15 18 18 15 26 26 16 27 27 13 28 28 14 17 17 16 29 29 12 19 19 30 31 32 31 32 32 33 34 35 34 35 35 98.3295 117.1627 121.0563 118.2709 118.2497 120.7458 121.47 117.7771 121.0127 121.6309 117.3564 120.1197 118.7491 120.9616 119.7483 118.4858 121.6887 121.6178 121.5559 116.8262 121.7246 119.8045 118.4689 109.1058 113.3609 109.2745 108.6672 108.028 108.2697 119.5279 117.8848 122.5832 120.5114 119.1267 120.3525 119.9509 121.1361 118.9065 119.5623 120.9866 119.451 115.164 125.2326 119.6033 119.631 118.9799 121.3823 120.6874 120.396 118.9166 111.0713 111.1043 108.9601 107.4499 109.1013 109.1094 111.3198 111.3464 105.155 109.5806 109.681 109.6652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 20 20 16 16 16 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 9 9 18 18 9 9 15 15 7 7 26 26 8 8 27 27 2 2 14 14 3 3 3 12 12 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 7 7 8 8 16 16 20 20 20 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 5 13 6 14 14 17 33 34 35 7 9 7 9 8 10 8 10 23 24 25 23 24 25 1 13 1 13 12 21 12 21 1 14 1 14 17 22 17 22 15 26 15 26 16 27 16 27 15 18 15 18 16 29 16 29 13 28 13 28 3 19 3 19 12 28 12 28 2 17 2 17 10 29 10 29 30 31 32 30 31 32.5996 -152.087 -32.0108 151.1308 -179.6366 0.2622 61.3591 -61.2414 -179.9387 -34.8263 146.1613 163.1472 -15.8652 35.3924 -144.6015 -162.5774 17.4287 -157.7935 80.9687 -39.8822 39.6694 -81.5685 157.5807 -4.5414 -179.7495 174.5066 -0.7015 177.8435 -2.2398 -1.1972 178.7195 3.5387 -179.7065 -176.4671 0.2876 -178.4082 2.1002 1.5977 -177.8939 -173.2964 5.5932 1.9762 -179.1343 174.9564 -4.1027 -1.838 179.1029 1.8239 -178.8855 -178.0965 1.194 -1.9116 179.0243 177.5866 -1.4776 -0.5334 179.3946 -179.7892 0.1388 0.9194 -179.0554 -179.8133 0.2119 -1.3357 178.7352 179.7884 -0.1407 -178.5775 1.5175 0.5025 -179.4025 -179.577 -0.5359 0.3177 179.3587 -120.1688 120.2821 0.0414 59.8061 -59.743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100047 0.000000 6.779810 10.576982 0.000000 3.108783 5.616341 5.137905 0.000000 2.802174 6.530784 4.229165 1.417774 0.000000 2.802036 4.198411 6.485738 1.417987 2.516406 0.000000 1.781891 6.402709 5.011798 2.460441 1.408874 2.990727 0.000000 1.781720 3.672991 7.189804 2.460623 2.990811 1.408880 2.765756 0.000000 4.081808 7.855871 2.817282 2.474819 1.412120 3.772191 2.405038 4.385456 0.000000 4.081828 3.655661 7.392845 2.475025 3.772194 1.412237 4.385464 2.405238 4.862168 0.000000 4.534395 6.430692 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1.17707 1.30152 0.15358 0.34130 0.45676 1.13248 0.85921 0.97255 0.85862 1.33963 1.08192 0.96531 0.44693 0.21307 0.35680 1.15902 0.83121 0.80305 0.74103 0.94670 0.96949 1.19834 0.04789 0.13524 0.42017 1.17432 0.81393 0.75989 0.28915 0.87750 0.89596 0.82261 -0.13886 -0.22120 0.17483 1.17429 0.81400 0.75825 0.28754 0.83562 0.92476 0.84560 -0.03827 -0.34013 0.17007 1.17432 0.81385 0.74133 0.68012 0.87755 0.91892 0.82252 0.07845 0.03897 0.26074 1.17429 0.81390 0.73708 0.67961 0.90281 0.88378 0.83978 0.09962 -0.02972 0.26407 1.17427 0.81392 0.74494 0.57983 0.90459 0.96448 0.78080 0.09988 0.22067 0.23965 1.17430 0.81401 0.74568 0.54965 0.91362 0.93518 0.79516 0.01866 0.16369 0.25815 1.17420 0.81434 0.73249 0.72238 0.97231 0.79127 0.94632 0.23899 0.09567 0.21597 1.17427 0.81381 0.75615 0.40444 0.91686 0.93338 0.80451 -0.09374 -0.30456 0.21220 1.17432 0.81402 0.74892 0.53582 0.91065 0.94634 0.78322 -0.00699 0.18142 0.22675 1.17425 0.81406 0.74281 0.55346 0.89934 0.94656 0.81610 0.07132 0.20798 0.23077 1.17431 0.81395 0.75069 0.55750 0.93673 0.93829 0.77041 0.11635 0.07442 0.24214 1.17434 0.81401 0.77700 0.23938 0.79869 0.95362 0.83312 -0.06041 -0.09623 0.17822 1.17425 0.81406 0.74507 0.52528 0.93095 0.92260 0.81601 0.10411 0.10708 0.28095 1.17457 0.81377 0.79356 0.31174 0.93565 0.87164 0.68404 0.07097 0.07280 0.17277 1.17416 0.81423 0.72779 0.70897 0.89676 0.93302 0.92468 0.20164 0.22073 0.19912 1.17428 0.81430 0.74870 0.67930 0.85082 0.85140 0.96531 0.15770 0.14163 0.17786 0.51332 0.19063 0.52020 0.23296 0.51388 0.23572 0.51560 0.24634 0.51319 0.22774 0.51771 0.23506 0.51266 0.21981 0.52077 0.22255 0.51946 0.22603 0.51041 0.25459 0.51058 0.25466 0.50874 0.22824 0.51669 0.26005 0.51677 0.26024 0.51616 0.23196 -2.9716 -0.4978 -0.0359 3.0132 -111.8056 -118.9837 -127.4118 26.3614 -3.6257 2.4561 7.5948 0.4167 -8.0115 26.3614 -3.6257 2.4561 -136.5238 -30.1758 12.3321 -19.0748 21.7807 26.5592 7.8871 -17.2264 -3.3356 13.6377 -7869.2815 -1412.3349 -291.0590 682.3258 -152.1137 71.1686 28.7136 -1.7671 22.9067 -1842.8256 -1537.6147 -303.4885 8.2985 -14.3608 -8.5138 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 0 270.24169999999987 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.160491 0.000000 6.854197 10.466902 0.000000 3.095492 5.688371 5.114429 0.000000 2.828838 6.517927 4.231911 1.421351 0.000000 2.827606 4.258897 6.402211 1.430227 2.482581 0.000000 1.827484 6.377099 5.063345 2.477641 1.428929 2.981497 0.000000 1.836123 3.680899 7.170558 2.484633 2.990628 1.424325 2.771866 0.000000 4.127606 7.799535 2.817341 2.474201 1.414837 3.716278 2.434741 4.373882 0.000000 4.128942 3.766706 7.212439 2.485637 3.712195 1.416823 4.360836 2.427086 4.749583 0.000000 4.518227 6.540480 4.928194 1.471033 2.482903 2.490204 3.787703 3.790701 2.878854 2.895821 0.000000 4.648215 8.795109 2.409535 3.778498 2.474554 4.912276 2.825708 5.302932 1.419710 6.034387 4.286960 0.000000 2.793221 7.533254 4.853616 3.768440 2.469588 4.362073 1.409033 4.058643 2.813564 5.711331 4.937790 2.444106 0.000000 2.791310 2.382547 8.484394 3.774300 4.362322 2.468050 4.044653 1.401768 5.717895 2.812515 4.943567 6.615472 5.209781 0.000000 4.115400 8.672582 3.701853 4.281818 2.860655 5.169859 2.448117 5.171711 2.451573 6.437139 5.145704 1.417895 1.410571 6.396441 0.000000 4.120161 1.404549 9.111023 4.288316 5.167319 2.858149 5.157747 2.441251 6.440360 2.443779 5.152480 7.491546 6.394617 1.417829 7.467318 0.000000 4.649377 2.501762 8.542564 3.785444 4.904805 2.472752 5.284909 2.815863 6.031596 1.414186 4.298075 7.240482 6.605765 2.446585 7.484454 1.412917 0.000000 6.147580 10.147479 1.268395 4.974559 3.822131 6.193904 4.325833 6.727799 2.502525 7.186004 5.147025 1.501174 3.840417 8.037547 2.560558 8.827621 8.450389 0.000000 7.045739 11.296895 2.428168 6.347319 5.080818 7.500624 5.269498 7.861350 3.890775 8.560956 6.637843 2.607174 4.416454 9.132446 3.005910 10.026246 9.769386 1.525954 0.000000 6.505957 1.464178 11.303056 6.565775 7.541704 5.160539 7.589580 4.887992 8.745841 4.305042 7.180598 9.833857 8.792300 3.721201 9.849720 2.448315 2.891909 11.110637 12.329726 0.000000 5.020557 8.205233 2.423736 2.743901 2.194905 4.052202 3.444141 4.982198 1.093715 4.832897 2.569425 2.147850 3.906040 6.292666 3.421208 6.820956 6.193613 2.638916 4.158201 9.008708 0.000000 5.004038 4.654580 6.973005 2.723995 4.014086 2.177879 4.942161 3.425925 4.794471 1.093471 2.559954 6.158272 6.254558 3.905377 6.782951 3.424796 2.160985 7.138937 8.586138 4.946748 4.626956 0.000000 4.878131 6.246922 5.969810 2.107305 3.367772 2.635542 4.517448 3.932778 3.943915 2.685179 1.102377 5.339580 5.771598 4.905170 6.119255 4.919676 3.965462 6.218951 7.704164 6.765187 3.654129 2.258480 0.000000 5.241601 6.818041 4.710599 2.166363 2.980980 2.991630 4.355905 4.363093 3.060775 3.076334 1.110641 4.440852 5.405196 5.416233 5.450293 5.459500 4.451950 5.103883 6.619980 7.321860 2.479630 2.464455 1.797918 0.000000 4.881223 7.519849 4.368840 2.109318 2.634598 3.376753 3.938850 4.523613 2.664267 3.962196 1.102207 3.949975 4.904069 5.778086 4.914292 6.127762 5.352371 4.651575 6.124603 8.217876 2.246126 3.646946 1.783862 1.793296 0.000000 2.896474 7.690349 5.831475 4.640577 3.453638 5.019406 2.164838 4.423171 3.908473 6.373903 5.902635 3.440759 1.095040 5.390323 2.179423 6.685297 7.106285 4.735238 5.062085 9.030802 5.000990 7.035332 6.662363 6.413506 5.906143 0.000000 2.924023 2.563073 9.173423 4.661410 5.043226 3.462477 4.437775 2.178757 6.404008 3.906199 5.919194 7.142589 5.421850 1.093807 6.716351 2.169317 3.431040 8.605246 9.579117 4.023621 7.091179 4.998843 5.913431 6.433445 6.682678 5.379931 0.000000 4.958114 9.588436 4.067223 5.375585 3.954505 6.235997 3.433532 6.148730 3.450958 7.504903 6.213578 2.191869 2.168836 7.314900 1.093949 8.432833 8.515945 2.808631 2.651794 10.797623 4.328604 7.860375 7.195685 6.485453 5.924738 2.501800 7.538193 0.000000 5.742454 2.800841 9.234200 4.650686 5.835439 3.450185 6.323072 3.909150 6.865681 2.166643 4.912084 8.118778 7.639864 3.448210 8.455682 2.191211 1.093554 9.248804 10.605381 2.598790 6.901305 2.465383 4.460583 4.915667 5.986909 8.169708 4.347072 9.492803 0.000000 7.029915 11.160226 3.158724 6.608464 5.290827 7.617770 5.303447 7.856897 4.231554 8.673237 7.065429 2.906385 4.321290 9.040315 2.976861 9.955211 9.789870 2.182882 1.105892 12.211929 4.625567 8.774007 8.151120 6.997984 6.700225 4.835463 9.415532 2.439343 10.634855 0.000000 6.979062 11.556778 3.159693 6.601639 5.290503 7.765247 5.296926 8.010243 4.240508 8.930454 6.968507 2.906449 4.321009 9.299278 2.973780 10.295206 10.129250 2.183288 1.105880 12.665645 4.647471 9.032074 7.987282 7.115444 6.372601 4.835037 9.672265 2.430981 11.022997 1.783100 0.000000 8.074208 12.199087 2.525821 7.126334 5.946200 8.330818 6.276385 8.800036 4.653605 9.310380 7.238977 3.514739 5.495083 10.081984 4.086722 10.908466 10.558079 2.151872 1.100397 13.173887 4.701050 9.231855 8.299199 7.122021 6.666862 6.161921 10.578226 3.743673 11.340242 1.797309 1.797389 0.000000 6.817815 2.133087 11.036304 6.568649 7.522900 5.214916 7.679931 5.121444 8.618445 4.229197 7.107816 9.707791 8.853383 4.087703 9.808440 2.771426 2.879829 10.905098 12.130548 1.107672 8.807595 4.731414 6.772960 7.081115 8.187383 9.160592 4.515478 10.752071 2.392972 11.976339 12.557484 12.926582 0.000000 6.777372 2.133482 11.416150 6.555329 7.674021 5.206803 7.848203 5.113523 8.873078 4.229805 6.995809 10.051105 9.133723 4.091239 10.163478 2.771034 2.875227 11.305363 12.594943 1.107757 9.054484 4.745354 6.425834 7.181194 8.009757 9.443523 4.524735 11.158159 2.390280 12.571184 12.911896 13.411827 1.810110 0.000000 7.202474 2.048248 12.297182 7.562413 8.477089 6.140998 8.407186 5.711960 9.710179 5.371530 8.240634 10.744721 9.553691 4.430633 10.668668 3.326796 3.964624 12.051312 13.223581 1.099792 10.025149 6.043331 7.827784 8.404285 9.265256 9.695319 4.492957 11.578392 3.692478 13.059147 13.536200 14.094430 1.804723 1.804618 0.000000 0.7990178 0.1461025 0.1304214 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= 225 225 225 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10090 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.37923935989 -1219.65898276014 0.720256599750 -1220.12612040752 -0.467137647384 -1220.54347761061 -0.417357203090 -1220.76149426205 -0.218016651437 -1220.76663323881 -0.005138976759 -1220.77762299363 -0.010989754820 -1220.77847212505 -0.000849131426 -1220.77856895184 -0.000096826790 -1220.77858640583 -0.000017453986 -1220.77858800945 -0.000001603624 -1220.77856779325 0.000020216200 -1220.77857306612 -0.000005272868 -1220.77857211730 0.000000948823 -1220.77857323531 -0.000001118014 -1220.77857324222 -0.000000006904 -1220.77857324257 -0.000000000349 -1220.77857324270 -0.000000000133 -1220.77857324272 -0.000000000018 -1220.77857324273 -0.000000000015 -1220.77857324 20 1.216794652393e+03 -6.025890365007e+03 2.006585584999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16912246e+00 -1.95832429e-01 -1.41345610e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 1 1 -0.002273499 0.023891952 -0.010199193 -0.017631301 0.033475284 0.001033737 -0.000402858 -0.044922296 -0.000008214 0.007244074 -0.009530900 -0.014115577 -0.004519226 -0.007495391 0.004642777 0.005039262 -0.001834651 0.003543633 0.007085525 0.009305265 0.003155618 -0.018154909 -0.002619829 0.004394552 -0.014722099 -0.013108463 -0.001808540 0.007630640 -0.004867994 -0.000186544 0.000651968 -0.001654895 -0.001074592 0.000729126 -0.000383523 -0.001241729 -0.006761288 0.004791119 -0.000308126 0.010263838 0.014878264 -0.001735882 -0.000176064 0.020457017 -0.001267253 0.001948769 -0.014385449 -0.000217920 0.012225369 -0.022075632 -0.002045955 0.020686955 0.013714166 0.003627695 0.001125373 -0.001555192 0.000401063 -0.018831807 0.000326638 0.003609742 0.003138323 -0.003382928 0.000583629 0.004223780 -0.003123235 -0.000410337 -0.007643061 0.002308306 0.001017425 0.001742256 -0.008236330 0.004693066 0.006653272 0.004099573 0.001199668 -0.004545489 0.004435477 -0.000229711 -0.000521490 0.004239348 0.000440886 0.005995274 0.000736370 0.000846358 -0.005395534 -0.000582156 0.001002297 0.000243543 0.008854220 0.003355089 0.001421745 0.008848014 -0.003210495 0.001509987 -0.004320685 0.000297726 0.002926271 -0.007838170 0.004093406 0.001468416 -0.008413450 -0.003958346 -0.002375142 0.005970158 0.000080048 0.044922296 0.009299723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.79655227536 -1220.79657518580 -0.000022910443 -1220.79657386146 0.000001324334 -1220.79657621064 -0.000002349177 -1220.79671802777 -0.000141817124 -1220.79672102486 -0.000002997091 -1220.79672031515 0.000000709705 -1220.79672116138 -0.000000846231 -1220.79672119454 -0.000000033154 -1220.79672119511 -0.000000000572 -1220.79672119519 -0.000000000078 -1220.79672119523 -0.000000000049 -1220.79672119526 -0.000000000026 -1220.79672120 13 1.215680722057e+03 -5.993656409133e+03 1.991258903580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 -88.106308 -18.795845 -18.749047 -14.043528 -9.987474 -9.968469 -9.964291 -9.957626 -9.954629 -9.951037 -9.947170 -9.936519 -9.921308 -9.920311 -9.917341 -9.916772 -9.913996 -9.913141 -9.911893 -9.897741 -7.707807 -5.730807 -5.726136 -5.716987 -0.971435 -0.942920 -0.893406 -0.794565 -0.789203 -0.742991 -0.706328 -0.698752 -0.685242 -0.670260 -0.658840 -0.641165 -0.619320 -0.577255 -0.558009 -0.553001 -0.531889 -0.510001 -0.482732 -0.464753 -0.457946 -0.438885 -0.430501 -0.426537 -0.416219 -0.408439 -0.402750 -0.399594 -0.395476 -0.391785 -0.377882 -0.373668 -0.364596 -0.360340 -0.357967 -0.356457 -0.345540 -0.339779 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2.509107 2.181048 1.907671 2.316353 1.860593 1.925278 2.269668 2.714352 3.186089 2.882473 2.659721 2.499408 2.571788 2.226347 2.509898 2.192283 2.097247 2.129883 2.567772 2.373208 2.512733 2.529851 2.701748 2.413405 2.576159 2.565411 2.566794 2.820607 2.665149 2.851004 2.922604 2.739419 2.676001 2.869351 2.875474 3.012278 2.800561 2.937689 2.836270 2.818048 2.622492 2.561069 2.641181 2.877270 2.976643 2.784876 2.700714 2.933158 2.936332 3.052664 2.805569 2.692195 2.915275 2.940425 2.857046 2.850994 2.684981 2.770772 2.815596 2.964936 2.975300 4.213443 5.119864 5.377703 13.847971 13.870149 13.873880 29.822637 57.409358 57.410861 57.413299 57.390737 57.408046 57.393299 57.406334 57.408367 57.406198 57.389092 57.392767 57.395533 57.399412 57.399437 57.384037 57.384912 80.069911 105.844847 105.841393 495.353416 1.215680722057D+03 PT3791.700S 2017-06-14T22:01:36.000+02:00 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 35 S 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 H H 0.275421 -0.237983 -0.226521 -0.252134 0.551877 0.568277 -0.406765 -0.365222 -0.523025 -0.368081 -0.703930 0.382683 -0.314461 -0.456629 -0.374786 0.388268 -0.420354 0.098498 -0.801095 -0.561309 0.296048 0.246839 0.250401 0.238061 0.259076 0.247231 0.267537 0.256678 0.254504 0.234997 0.234761 0.263015 0.223259 0.222987 0.251876 0.00000 -9.96847 -9.96429 -9.95763 -9.95463 -9.95104 -9.94717 -9.93652 -9.92131 -9.92031 -9.91734 -9.91677 -9.91400 -9.91314 -9.91189 -9.89774 -7.70781 -5.73081 -5.72614 -5.71699 -0.97144 -0.94292 -0.89341 -0.79456 -0.78920 -0.74299 -0.70633 -0.69875 -0.68524 -0.67026 -0.65884 -0.64117 -0.61932 -0.57726 -0.55801 -0.55300 -0.53189 -0.51000 -0.48273 -0.46475 -0.45795 -0.43889 -0.43050 -0.42654 -0.41622 -0.40844 -0.40275 -0.39959 -0.39548 -0.39178 -0.37788 -0.37367 -0.36460 -0.36034 -0.35797 -0.35646 -0.34554 -0.33978 -0.32642 -0.32041 -0.31714 -0.30189 -0.29469 -0.28470 -0.27092 -0.26146 -0.23833 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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|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 -88.10631 -18.79585 -18.74905 -14.04353 -9.98747 -9.96847 -9.96429 -9.95763 -9.95463 -9.95104 -9.94717 -9.93652 -9.92131 -9.92031 -9.91734 -9.91677 -9.91400 -9.91314 -9.91189 -9.89774 -7.70781 -5.73081 -5.72614 -5.71699 -0.97144 -0.94292 -0.89341 -0.79456 -0.78920 -0.74299 -0.70633 -0.69875 -0.68524 -0.67026 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0.01080 -0.11571 0.04678 0.01277 -0.00544 -0.01748 0.00782 -0.00795 -0.01074 -0.00132 -0.05767 0.00422 -0.05710 -0.02660 0.00514 0.00033 -0.00856 -0.00631 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22732 0.97832 1.00669 1.08176 0.88202 1.78902 1.79975 1.80656 0.21193 0.21052 0.20980 0.58452 0.71943 0.80141 0.27864 0.60767 0.82267 1.13233 0.85936 0.94548 0.90177 0.98480 1.15658 1.28746 0.18387 0.35917 0.45440 1.13254 0.85916 0.97582 0.86903 1.32588 1.05889 0.97833 0.45076 0.21894 0.36678 1.15908 0.83115 0.80670 0.75291 0.94122 0.96973 1.18599 0.05946 0.12184 0.41566 1.17436 0.81393 0.75991 0.32461 0.87274 0.88988 0.81727 -0.11689 -0.18827 0.15789 1.17433 0.81401 0.75749 0.32323 0.82980 0.91865 0.83893 -0.02066 -0.27739 0.14853 1.17440 0.81387 0.74104 0.67167 0.85923 0.90586 0.81575 0.09921 0.04643 0.23138 1.17438 0.81389 0.73768 0.66872 0.89157 0.86579 0.83055 0.10932 -0.01832 0.23319 1.17431 0.81392 0.74572 0.58865 0.89694 0.96006 0.77542 0.09048 0.20331 0.23629 1.17433 0.81405 0.74628 0.55213 0.90265 0.93059 0.79616 0.00496 0.15874 0.24552 1.17423 0.81435 0.73281 0.72921 0.96747 0.78542 0.94065 0.24391 0.09519 0.21117 1.17436 0.81388 0.75203 0.47056 0.89529 0.91670 0.79392 -0.07910 -0.28561 0.21214 1.17436 0.81405 0.75063 0.54208 0.89938 0.94349 0.77936 -0.02082 0.18150 0.22363 1.17430 0.81405 0.74621 0.56322 0.89432 0.94176 0.80470 0.06770 0.20261 0.22638 1.17436 0.81401 0.74967 0.57545 0.92094 0.92255 0.77315 0.12462 0.07682 0.24344 1.17445 0.81405 0.77429 0.30828 0.77811 0.93534 0.82239 -0.04376 -0.08261 0.17957 1.17430 0.81412 0.74373 0.54297 0.91623 0.90739 0.81664 0.10569 0.08815 0.27438 1.17466 0.81381 0.79258 0.34889 0.91386 0.85941 0.67551 0.07258 0.06040 0.17441 1.17419 0.81426 0.72589 0.72005 0.89376 0.92626 0.91793 0.19610 0.21969 0.20146 1.17435 0.81432 0.74826 0.68727 0.82587 0.86476 0.94451 0.14425 0.15456 0.17783 0.50973 0.19455 0.51697 0.23502 0.51147 0.23949 0.51007 0.26275 0.51092 0.23255 0.51387 0.23930 0.50943 0.21944 0.51662 0.23724 0.51519 0.24169 0.50479 0.25775 0.50496 0.25786 0.50596 0.23485 0.51171 0.26762 0.51176 0.26796 0.51284 0.24110 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 35 S 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 H H 0.240922 -0.265225 -0.236140 -0.243735 0.494571 0.493065 -0.358853 -0.306779 -0.485099 -0.325414 -0.694413 0.335832 -0.287660 -0.435237 -0.375013 0.339900 -0.383590 0.113892 -0.789603 -0.535977 0.295717 0.248014 0.249041 0.227180 0.256538 0.246833 0.271136 0.246145 0.243118 0.237457 0.237181 0.259190 0.220673 0.220275 0.246058 0.00000 -9.86832647e-01 -1.75191004e-01 1.89194518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5083 -0.4453 0.4809 2.5925 -108.1702 -119.0780 -128.0518 25.5476 -4.6527 2.8972 10.2632 -0.6447 -9.6185 25.5476 -4.6527 2.8972 -118.2830 -25.1293 40.1718 -18.0008 27.1095 50.2287 6.5822 -16.3335 3.8684 17.5602 -7572.2196 -1438.6637 -450.7147 644.6233 -211.4525 93.0026 61.5760 -22.3004 57.8553 -1818.4506 -1526.4488 -331.9394 23.7779 -23.9562 -0.6271 0 -1220.7967212 4.631E-9 2.464E-5 7.6304205,-0.4793199,-7.1511006,18.9940273,-3.4591661,2.154002 C01 [X(C16H15N1O2S1)] -0.9868326 -0.175191 0.1891945 @ -0.000012952 0.000013043 0.000015850 -0.000010107 -0.000072314 -0.000000966 -0.000000304 -0.000053458 -0.000001996 0.000018056 -0.000033222 -0.000009326 0.000028908 -0.000002480 0.000006141 -0.000035611 -0.000000585 0.000020606 0.000008569 0.000027427 -0.000025185 0.000006126 0.000004400 -0.000026538 -0.000059368 -0.000002672 -0.000017433 0.000004805 0.000037756 -0.000009431 -0.000006146 -0.000008361 -0.000013876 0.000033028 0.000031282 0.000007880 0.000004641 -0.000042888 0.000000356 0.000020257 -0.000004848 -0.000003762 -0.000012150 0.000023248 0.000001876 -0.000066202 0.000007053 0.000031157 0.000030700 -0.000033140 -0.000011413 0.000010482 0.000055732 -0.000004188 0.000014292 -0.000016948 0.000010881 0.000043106 0.000137592 -0.000019206 0.000004582 -0.000000245 0.000010857 0.000008950 -0.000001782 0.000005230 -0.000013744 -0.000001166 0.000009914 0.000001588 -0.000007052 -0.000003411 0.000008749 0.000001216 0.000011305 -0.000001050 0.000006776 0.000004607 0.000001034 0.000003551 0.000006427 0.000012452 -0.000007419 -0.000001783 -0.000022331 0.000014433 0.000006711 -0.000008185 0.000008282 -0.000010471 -0.000011811 0.000007261 -0.000004074 -0.000002019 -0.000005947 -0.000003306 0.000001039 -0.000036917 0.000006977 0.000001541 -0.000035805 0.000003198 -0.000000925 -0.000011804 0.000006393 270.24169999999987 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000084120 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1124.inp" -scrdir="/scratch/" chk=000084120-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 000084120 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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 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| 0.000168 0.000035 0.018992 0.005073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.9200164391 238 552 238 75 75 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 35 35 35 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 0 270.24169999999987 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.160492 0.000000 6.854197 10.466902 0.000000 3.095493 5.688371 5.114429 0.000000 2.828837 6.517927 4.231911 1.421351 0.000000 2.827606 4.258897 6.402211 1.430228 2.482581 0.000000 1.827484 6.377100 5.063344 2.477642 1.428929 2.981498 0.000000 1.836123 3.680899 7.170558 2.484633 2.990628 1.424324 2.771866 0.000000 4.127606 7.799535 2.817341 2.474201 1.414837 3.716277 2.434740 4.373881 0.000000 4.128943 3.766706 7.212438 2.485637 3.712195 1.416823 4.360837 2.427085 4.749582 0.000000 4.518227 6.540480 4.928194 1.471033 2.482903 2.490205 3.787704 3.790700 2.878854 2.895821 0.000000 4.648215 8.795109 2.409535 3.778498 2.474554 4.912276 2.825708 5.302932 1.419710 6.034387 4.286960 0.000000 2.793221 7.533254 4.853617 3.768440 2.469588 4.362072 1.409032 4.058643 2.813565 5.711330 4.937791 2.444107 0.000000 2.791311 2.382547 8.484394 3.774301 4.362322 2.468050 4.044654 1.401768 5.717895 2.812516 4.943568 6.615473 5.209781 0.000000 4.115400 8.672582 3.701853 4.281819 2.860655 5.169859 2.448117 5.171712 2.451573 6.437139 5.145704 1.417896 1.410572 6.396442 0.000000 4.120162 1.404549 9.111023 4.288316 5.167319 2.858149 5.157748 2.441252 6.440359 2.443779 5.152480 7.491547 6.394617 1.417829 7.467319 0.000000 4.649377 2.501763 8.542563 3.785443 4.904804 2.472751 5.284910 2.815863 6.031595 1.414186 4.298075 7.240482 6.605765 2.446586 7.484454 1.412917 0.000000 6.147580 10.147479 1.268395 4.974559 3.822132 6.193905 4.325832 6.727799 2.502525 7.186004 5.147026 1.501174 3.840417 8.037547 2.560558 8.827621 8.450388 0.000000 7.045738 11.296895 2.428168 6.347319 5.080817 7.500624 5.269498 7.861350 3.890775 8.560956 6.637843 2.607173 4.416454 9.132447 3.005910 10.026246 9.769385 1.525954 0.000000 6.505957 1.464178 11.303055 6.565775 7.541704 5.160539 7.589581 4.887992 8.745840 4.305042 7.180598 9.833857 8.792300 3.721201 9.849721 2.448315 2.891910 11.110637 12.329726 0.000000 5.020557 8.205233 2.423735 2.743901 2.194905 4.052202 3.444141 4.982198 1.093715 4.832897 2.569425 2.147850 3.906041 6.292667 3.421208 6.820956 6.193613 2.638916 4.158201 9.008708 0.000000 5.004039 4.654581 6.973005 2.723995 4.014086 2.177880 4.942161 3.425925 4.794470 1.093471 2.559953 6.158271 6.254558 3.905378 6.782951 3.424796 2.160985 7.138936 8.586137 4.946749 4.626956 0.000000 4.878131 6.246922 5.969809 2.107305 3.367773 2.635543 4.517448 3.932778 3.943915 2.685179 1.102377 5.339581 5.771598 4.905171 6.119256 4.919676 3.965462 6.218951 7.704164 6.765187 3.654129 2.258479 0.000000 5.241601 6.818042 4.710599 2.166363 2.980981 2.991630 4.355906 4.363093 3.060775 3.076334 1.110642 4.440852 5.405196 5.416234 5.450294 5.459500 4.451950 5.103882 6.619980 7.321861 2.479630 2.464454 1.797919 0.000000 4.881223 7.519850 4.368839 2.109317 2.634598 3.376754 3.938850 4.523613 2.664267 3.962196 1.102208 3.949975 4.904069 5.778087 4.914292 6.127762 5.352371 4.651574 6.124602 8.217876 2.246126 3.646946 1.783863 1.793296 0.000000 2.896474 7.690349 5.831475 4.640577 3.453638 5.019406 2.164838 4.423171 3.908473 6.373903 5.902635 3.440759 1.095040 5.390323 2.179422 6.685297 7.106285 4.735237 5.062084 9.030802 5.000989 7.035331 6.662363 6.413506 5.906143 0.000000 2.924023 2.563073 9.173423 4.661410 5.043226 3.462477 4.437775 2.178757 6.404008 3.906199 5.919195 7.142590 5.421850 1.093806 6.716352 2.169317 3.431041 8.605246 9.579117 4.023621 7.091179 4.998844 5.913431 6.433445 6.682678 5.379932 0.000000 4.958113 9.588436 4.067223 5.375585 3.954505 6.235997 3.433532 6.148730 3.450958 7.504902 6.213578 2.191869 2.168836 7.314900 1.093948 8.432833 8.515944 2.808632 2.651794 10.797622 4.328603 7.860374 7.195685 6.485453 5.924737 2.501799 7.538193 0.000000 5.742454 2.800842 9.234199 4.650686 5.835439 3.450185 6.323072 3.909149 6.865680 2.166643 4.912083 8.118778 7.639864 3.448210 8.455682 2.191210 1.093554 9.248804 10.605381 2.598790 6.901305 2.465384 4.460583 4.915666 5.986909 8.169708 4.347072 9.492803 0.000000 7.029915 11.160226 3.158724 6.608465 5.290827 7.617770 5.303446 7.856897 4.231555 8.673236 7.065430 2.906385 4.321290 9.040316 2.976860 9.955211 9.789870 2.182882 1.105892 12.211929 4.625567 8.774007 8.151121 6.997984 6.700224 4.835462 9.415532 2.439343 10.634855 0.000000 6.979062 11.556779 3.159694 6.601639 5.290504 7.765247 5.296927 8.010244 4.240509 8.930454 6.968508 2.906449 4.321010 9.299279 2.973780 10.295207 10.129250 2.183289 1.105880 12.665646 4.647471 9.032074 7.987283 7.115445 6.372602 4.835037 9.672265 2.430982 11.022997 1.783099 0.000000 8.074208 12.199088 2.525822 7.126334 5.946200 8.330818 6.276385 8.800036 4.653605 9.310379 7.238978 3.514739 5.495084 10.081985 4.086722 10.908467 10.558079 2.151873 1.100397 13.173887 4.701050 9.231854 8.299200 7.122021 6.666862 6.161920 10.578226 3.743673 11.340242 1.797308 1.797389 0.000000 6.817816 2.133087 11.036304 6.568649 7.522900 5.214916 7.679931 5.121444 8.618444 4.229197 7.107816 9.707791 8.853383 4.087703 9.808440 2.771426 2.879829 10.905098 12.130548 1.107672 8.807596 4.731415 6.772960 7.081115 8.187383 9.160592 4.515478 10.752071 2.392972 11.976339 12.557484 12.926582 0.000000 6.777373 2.133482 11.416150 6.555329 7.674021 5.206803 7.848203 5.113522 8.873077 4.229805 6.995808 10.051105 9.133723 4.091239 10.163478 2.771034 2.875227 11.305362 12.594943 1.107757 9.054484 4.745354 6.425834 7.181194 8.009757 9.443523 4.524735 11.158159 2.390281 12.571184 12.911896 13.411827 1.810109 0.000000 7.202475 2.048248 12.297182 7.562414 8.477089 6.140998 8.407187 5.711960 9.710179 5.371531 8.240634 10.744721 9.553690 4.430633 10.668669 3.326796 3.964625 12.051312 13.223581 1.099793 10.025150 6.043332 7.827784 8.404286 9.265257 9.695320 4.492956 11.578392 3.692479 13.059147 13.536201 14.094431 1.804723 1.804617 0.000000 C16H15NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:19,11,20,15,17,10,13,9,14,18,12,16,6,5,7,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s7;s8;s12s13;s2s14;s10s16;s3s12;s18;s2;s9;s10;s11;s11;s11;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7990177 0.1461025 0.1304214 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= 11935 NPrTT= 60495 LenC2= 10090 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.43952660162 -1219.74882083950 0.690705762117 -1219.75768692977 -0.008866090271 -1220.60610532057 -0.848418390798 -1220.76768606164 -0.161580741070 -1220.77825020803 -0.010564146389 -1220.79453706758 -0.016286859556 -1220.79621783298 -0.001680765393 -1220.79657340648 -0.000355573502 -1220.79659772953 -0.000024323057 -1220.79660595630 -0.000008226766 -1220.79671361361 -0.000107657313 -1220.79671345205 0.000000161561 -1220.79671387742 -0.000000425369 -1220.79671405639 -0.000000178971 -1220.79671410872 -0.000000052330 -1220.79671411161 -0.000000002886 -1220.79671411163 -0.000000000023 -1220.79671411168 -0.000000000049 -1220.79671411170 -0.000000000016 -1220.79671411 20 1.215680773517e+03 -5.993656330157e+03 1.991258826089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295859. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 9.33D+02 1.63D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.46D+02 1.72D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D+00 1.32D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.74D-04 1.72D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.09D-08 2.54D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.35D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.56D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.29D-15 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.246 -0.650 205.273 -2.800 -0.929 105.484 631.845 38.078 489.695 -10.537 -9.670 176.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2809.900S 2017-06-14T22:13:26.000+02:00 -88.10631 -18.79584 -18.74905 -14.04352 -9.98747 -9.96847 -9.96429 -9.95763 -9.95463 -9.95104 -9.94717 -9.93652 -9.92131 -9.92031 -9.91734 -9.91677 -9.91400 -9.91314 -9.91189 -9.89774 -7.70781 -5.73081 -5.72614 -5.71699 -0.97143 -0.94292 -0.89340 -0.79456 -0.78920 -0.74299 -0.70633 -0.69875 -0.68524 -0.67026 -0.65884 -0.64117 -0.61932 -0.57725 -0.55801 -0.55300 -0.53189 -0.51000 -0.48273 -0.46475 -0.45795 -0.43889 -0.43050 -0.42654 -0.41622 -0.40844 -0.40275 -0.39959 -0.39547 -0.39179 -0.37788 -0.37367 -0.36460 -0.36034 -0.35797 -0.35646 -0.34554 -0.33978 -0.32642 -0.32041 -0.31714 -0.30189 -0.29469 -0.28470 -0.27092 -0.26146 -0.23833 -0.21992 -0.20074 -0.19880 -0.16407 -0.09294 -0.04827 -0.04448 -0.02781 -0.00469 0.00518 0.02296 0.04378 0.07525 0.08451 0.08827 0.09349 0.09542 0.10161 0.10843 0.11203 0.13075 0.13292 0.13824 0.14264 0.14889 0.15456 0.16432 0.16608 0.17207 0.17322 0.17829 0.18503 0.18881 0.19772 0.21429 0.21498 0.22207 0.22770 0.23213 0.24925 0.25131 0.26447 0.26657 0.27667 0.28092 0.28354 0.28548 0.29079 0.29133 0.29829 0.30946 0.31565 0.32223 0.32415 0.33187 0.33534 0.34213 0.34846 0.35192 0.36093 0.37386 0.38056 0.38191 0.38750 0.39370 0.39523 0.39796 0.40677 0.41174 0.42242 0.42933 0.43127 0.43614 0.43962 0.44757 0.45642 0.46394 0.46715 0.47778 0.49128 0.50133 0.51075 0.52654 0.53169 0.55788 0.56966 0.59060 0.59433 0.60430 0.62089 0.62363 0.64183 0.65177 0.65641 0.68793 0.69262 0.70543 0.72922 0.74683 0.76207 0.76346 0.78272 0.79585 0.81179 0.82627 0.85049 0.85935 0.86797 0.87409 0.89015 0.91531 0.94151 0.95640 0.96069 0.98447 0.99687 1.00219 1.01763 1.02753 1.03990 1.05765 1.06018 1.07084 1.07973 1.08550 1.10969 1.11232 1.12433 1.14053 1.14620 1.16706 1.17666 1.19657 1.23228 1.28287 1.31591 1.33415 1.36239 1.45128 1.45459 1.56463 1.66224 1.78722 5.11951 5.15681 5.25917 7.50616 22.26597 22.32024 22.50684 22.50838 22.53936 22.54722 22.57338 22.58218 22.59861 22.62435 22.65524 22.68297 22.70870 22.72222 22.78050 22.78644 31.55614 41.54378 41.55519 191.77583 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 35 S 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 H H 0.241011 -0.265230 -0.236151 -0.243735 0.494535 0.493001 -0.358886 -0.306726 -0.485044 -0.325400 -0.694306 0.335716 -0.287561 -0.435288 -0.375011 0.339910 -0.383629 0.113951 -0.789615 -0.535984 0.295657 0.248006 0.249017 0.227145 0.256508 0.246808 0.271152 0.246157 0.243153 0.237466 0.237177 0.259187 0.220678 0.220278 0.246052 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 S O O N C C C C C C C C C C C C C C C C 0.241011 -0.265230 -0.236151 -0.243735 0.494535 0.493001 -0.358886 -0.306726 -0.189387 -0.077393 0.038364 0.335716 -0.040753 -0.164137 -0.128853 0.339910 -0.140477 0.113951 -0.055784 0.151025 0.00000 -9.85665506e-01 1.94122792e-01 -1.76812508e-01 3.70246089e+02 -6.49538454e-01 2.05273193e+02 -2.80032252e+00 -9.29123861e-01 1.05483799e+02 -3.8460 -0.0023 -0.0017 -0.0009 4.4089 6.8727 29.1390 54.5780 73.1269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1230 54.5756 73.1239 89.1875 96.2978 122.4607 144.3114 150.1691 171.0133 195.8685 206.6870 235.8894 247.6861 258.8905 282.4229 299.7848 327.5636 345.7725 360.5862 392.4769 428.5656 442.5116 444.1991 476.7362 502.5552 506.3918 526.9559 555.8701 568.9569 591.1752 627.7181 650.4703 666.3326 677.0333 714.0741 732.0213 748.7171 792.7353 816.4579 832.1899 871.9565 895.1603 908.9309 915.9243 944.6431 970.5806 1001.1234 1021.0104 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