Gaussian 09 GINC-KIMIK2071 CBGUSER 000294887 EM64L-G09RevD.01 17-Apr-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 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30524.inp" -scrdir="/scratch/" chk=000294887.chk nprocshared=4 mem=3GB #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 000294887 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 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 10 31 10 11 7 11 28 6 8 9 18 7 19 20 10 21 22 23 24 25 26 27 12 13 14 15 29 16 30 17 32 17 33 34 1.3784 0.9944 1.2045 1.2194 1.4722 1.4017 1.0179 1.547 1.5299 1.533 1.1231 1.5383 1.1085 1.1111 1.5347 1.1358 1.0945 1.103 1.0954 1.0947 1.0942 1.0963 1.4967 1.4017 1.4008 1.3975 1.0916 1.3977 1.0903 1.399 1.0893 1.3991 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 11 6 6 6 8 8 9 5 5 5 7 7 19 4 4 4 6 6 10 5 5 5 22 22 23 5 5 5 25 25 26 1 1 2 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 31 11 28 28 8 9 18 9 18 18 7 19 20 19 20 20 6 10 21 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 7 7 4 12 12 13 14 14 15 29 29 16 30 30 17 32 32 17 33 33 16 34 34 112.6446 120.6868 116.5711 122.2735 112.3763 112.0842 105.9391 110.8621 107.8557 107.3831 115.2635 109.2577 107.9832 109.8895 108.3097 105.6846 113.9089 108.4309 108.8013 108.0758 109.9911 107.4252 111.946 111.9713 111.2463 107.4555 107.3974 106.5324 111.9653 111.8828 110.7968 107.6935 106.787 107.459 119.9034 111.0943 128.9872 120.835 124.6085 114.5563 118.3856 121.1264 120.4621 119.6331 119.9073 120.4559 119.5931 120.3569 120.0456 120.0503 119.8836 120.0648 120.0969 119.8833 120.0194 120.1585 119.922 119.9187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 31 31 11 11 11 28 28 28 7 7 28 28 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 4 4 6 6 21 21 3 3 4 4 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 13 13 32 32 14 14 33 33 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 6 10 21 6 10 21 3 12 3 12 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 10 21 4 10 21 4 10 21 1 2 1 2 1 2 13 14 13 14 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -1.6177 179.6749 113.102 -126.5342 -9.9892 -59.2199 61.1439 177.6889 1.4028 -178.4214 173.278 -6.5462 -45.6539 -169.9423 75.5713 79.983 -44.3054 -158.7917 -163.1974 72.5142 -41.9722 -53.6966 67.053 -173.8638 -179.9959 -59.2464 59.8369 62.7028 -176.5476 -57.4643 -71.2329 49.7748 169.669 55.2285 176.2362 -63.8696 172.8187 -66.1736 53.7206 -71.5434 167.8937 50.8969 52.4134 -68.1495 174.8537 167.4084 46.8455 -70.1513 -43.7086 137.733 80.2188 -98.3395 -161.1376 20.304 -51.1532 127.0055 128.6634 -53.1779 179.0936 -0.2159 0.9222 -178.3872 -178.7958 0.4386 -0.6752 178.5592 -0.5155 179.8961 178.7901 -0.7983 0.0219 179.7874 -179.2149 0.5506 -0.1319 -179.823 179.4557 -0.2353 0.3806 -179.9283 -179.3846 0.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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= 9316 NPrTT= 47379 LenC2= 8463 LenP2D= 27742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00265 0.00316 0.00343 0.00396 0.00469 0.00647 0.01197 0.01652 0.01723 0.01973 0.02083 0.02095 0.02098 0.02105 0.02107 0.02110 0.02121 0.02142 0.03362 0.03539 0.03876 0.04622 0.04770 0.04823 0.04967 0.05013 0.05371 0.05453 0.05627 0.05636 0.05758 0.06670 0.09095 0.12574 0.14728 0.15553 0.15834 0.15981 0.15998 0.15999 0.16000 0.16000 0.16006 0.16009 0.16029 0.16101 0.16225 0.17537 0.18283 0.18539 0.19969 0.22001 0.22006 0.22331 0.23156 0.23357 0.24167 0.24932 0.26406 0.26989 0.27133 0.28356 0.29275 0.29516 0.30187 0.30808 0.31343 0.32505 0.32575 0.32828 0.33384 0.34104 0.34144 0.34241 0.34311 0.34385 0.34633 0.34782 0.34846 0.34895 0.34922 0.35426 0.39572 0.41698 0.41723 0.43812 0.44695 0.45684 0.45921 0.46029 0.47676 0.48533 0.49527 0.82302 0.99971 RFO step: Lambda=-5.94963842D-08. 1 2 3 0.00135726 0.00000189 0.00000000 0.00000142 0.00000107 0.00000107 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.66152 1.88041 2.35675 2.40918 2.76909 2.61824 1.92850 2.94083 2.92576 2.92497 2.10123 2.96052 2.09574 2.09384 2.89175 2.08728 2.09115 2.08959 2.08933 2.08422 2.09039 2.09039 2.84707 2.67971 2.68348 2.66463 2.06888 2.66854 2.07338 2.67453 2.07005 2.67256 2.07025 2.07053 1.90575 2.13365 2.04473 2.09650 1.95789 1.99318 1.82144 1.93324 1.87826 1.87063 2.03680 1.91513 1.88106 1.89118 1.86275 1.86967 2.00455 1.93936 1.86477 1.87818 1.89919 1.87350 1.94895 1.93778 1.92562 1.89498 1.88181 1.87210 1.94183 1.94828 1.91992 1.89496 1.87440 1.88192 2.12769 1.95933 2.19470 2.12542 2.12761 2.02993 2.05107 2.14945 2.08230 2.10133 2.06184 2.11997 2.09854 2.10919 2.07459 2.09618 2.09241 2.09459 2.09690 2.09132 2.09492 2.09092 2.09710 2.09512 -0.01493 -3.10150 1.97761 -2.16870 -0.13023 -1.30215 0.83474 2.87320 -0.16652 2.99692 3.11722 -0.00253 -0.99043 3.13375 1.10349 1.22762 -0.93139 -2.96165 -3.01875 1.10543 -0.92484 -0.86510 1.25245 -2.95760 -3.11491 -0.99736 1.07578 1.12866 -3.03698 -0.96384 -1.26331 0.85658 2.94498 0.96740 3.08729 -1.10749 3.01170 -1.15159 0.93681 -1.33597 2.77768 0.75286 0.83527 -1.33427 2.92410 2.84355 0.67401 -1.35081 -0.38901 2.81013 1.81941 -1.26462 -2.42213 0.77702 -0.35936 2.75281 2.76036 -0.41066 3.13462 0.00328 0.02128 -3.11005 -3.12821 -0.03193 -0.01655 3.07974 -0.00928 3.13580 3.12171 -0.01640 -0.00016 3.13044 -3.09734 0.03326 -0.00762 -3.13819 3.13048 -0.00008 0.01232 -3.14029 -3.11826 0.01232 -0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00021 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00007 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-0.00006 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00003 0.00007 0.00011 -0.00002 0.00004 0.00002 0.00008 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00004 -0.00006 -0.00007 0.00003 -0.00005 -0.00003 -0.00003 0.00004 -0.00003 0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00008 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00017 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 0.00012 -0.00012 0.00001 0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00009 -0.00018 -0.00002 0.00003 0.00021 -0.00014 0.00014 0.00003 -0.00010 -0.00003 0.00003 -0.00009 0.00006 -0.00002 0.00006 0.00002 -0.00003 -0.00009 -0.00016 0.00004 0.00010 0.00007 -0.00004 -0.00001 -0.00003 0.00020 -0.00015 0.00010 0.00015 -0.00026 0.00015 -0.00020 0.00006 -0.00004 0.00002 0.00002 -0.00003 -0.00017 0.00019 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00017 -0.00020 0.00063 0.00072 0.00058 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0.00004 -0.00002 -0.00009 -0.00002 -0.00023 0.00006 0.00021 0.00015 -0.00020 0.00017 -0.00003 -0.00018 0.00010 -0.00002 -0.00005 0.00002 0.00003 0.00004 0.00000 -0.00006 -0.00004 0.00005 -0.00003 0.00007 -0.00004 -0.00007 0.00000 0.00001 0.00007 -0.00009 0.00002 0.00023 -0.00026 0.00023 -0.00032 0.00009 -0.00006 0.00006 0.00000 -0.00005 -0.00027 0.00031 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00004 -0.00001 -0.00003 -0.00016 -0.00004 0.00093 0.00116 0.00097 0.00334 0.00357 0.00339 0.00057 0.00084 -0.00194 -0.00168 -0.00003 -0.00012 0.00020 0.00001 -0.00008 0.00024 -0.00008 -0.00017 0.00015 0.00018 0.00022 0.00021 0.00021 0.00025 0.00024 0.00030 0.00034 0.00033 -0.00054 -0.00057 -0.00053 -0.00050 -0.00053 -0.00049 -0.00055 -0.00057 -0.00054 0.00119 0.00104 0.00106 0.00105 0.00090 0.00092 0.00100 0.00085 0.00087 -0.00018 -0.00006 0.00008 0.00020 0.00008 0.00020 -0.00129 -0.00123 -0.00156 -0.00149 -0.00004 0.00003 -0.00010 -0.00003 -0.00003 -0.00019 0.00004 -0.00012 0.00011 0.00015 0.00004 0.00008 0.00000 0.00005 0.00018 0.00022 -0.00007 -0.00006 -0.00011 -0.00010 0.00001 0.00000 -0.00003 -0.00004 2.66146 1.88044 2.35671 2.40915 2.76901 2.61835 1.92847 2.94091 2.92572 2.92498 2.10121 2.96031 2.09576 2.09384 2.89185 2.08728 2.09116 2.08959 2.08935 2.08424 2.09040 2.09040 2.84687 2.67971 2.68348 2.66465 2.06889 2.66850 2.07336 2.67451 2.07005 2.67259 2.07025 2.07054 1.90570 2.13366 2.04509 2.09642 1.95793 1.99311 1.82152 1.93328 1.87824 1.87055 2.03679 1.91490 1.88113 1.89139 1.86290 1.86947 2.00472 1.93933 1.86459 1.87828 1.89917 1.87344 1.94897 1.93781 1.92566 1.89498 1.88175 1.87206 1.94188 1.94825 1.92000 1.89492 1.87433 1.88193 2.12770 1.95940 2.19461 2.12544 2.12784 2.02968 2.05130 2.14913 2.08239 2.10127 2.06190 2.11997 2.09849 2.10892 2.07490 2.09617 2.09241 2.09460 2.09689 2.09137 2.09487 2.09096 2.09709 2.09509 -0.01509 -3.10154 1.97853 -2.16754 -0.12926 -1.29881 0.83831 2.87659 -0.16594 2.99775 3.11528 -0.00420 -0.99046 3.13364 1.10369 1.22762 -0.93147 -2.96141 -3.01883 1.10526 -0.92468 -0.86491 1.25267 -2.95738 -3.11470 -0.99711 1.07602 1.12896 -3.03664 -0.96351 -1.26384 0.85602 2.94445 0.96690 3.08676 -1.10799 3.01116 -1.15217 0.93627 -1.33478 2.77872 0.75392 0.83632 -1.33337 2.92502 2.84455 0.67486 -1.34993 -0.38920 2.81007 1.81949 -1.26442 -2.42205 0.77722 -0.36065 2.75158 2.75880 -0.41215 3.13458 0.00332 0.02118 -3.11008 -3.12825 -0.03212 -0.01651 3.07961 -0.00916 3.13595 3.12175 -0.01632 -0.00015 3.13048 -3.09716 0.03348 -0.00769 -3.13824 3.13038 -0.00018 0.01233 -3.14029 -3.11829 0.01228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005660 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.053215e-07 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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 10 31 10 11 7 11 28 6 8 9 18 7 19 20 10 21 22 23 24 25 26 27 12 13 14 15 29 16 30 17 32 17 33 34 1.4084 0.9951 1.2471 1.2749 1.4653 1.3855 1.0205 1.5562 1.5482 1.5478 1.1119 1.5666 1.109 1.108 1.5302 1.1045 1.1066 1.1058 1.1056 1.1029 1.1062 1.1062 1.5066 1.418 1.42 1.4101 1.0948 1.4121 1.0972 1.4153 1.0954 1.4143 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 11 6 6 6 8 8 9 5 5 5 7 7 19 4 4 4 6 6 10 5 5 5 22 22 23 5 5 5 25 25 26 1 1 2 3 3 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 31 11 28 28 8 9 18 9 18 18 7 19 20 19 20 20 6 10 21 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 7 7 4 12 12 13 14 14 15 29 29 16 30 30 17 32 32 17 33 33 16 34 34 109.1916 122.2492 117.1543 120.1204 112.1788 114.2006 104.3606 110.7663 107.6161 107.1795 116.7003 109.7288 107.777 108.3565 106.7275 107.1243 114.8524 111.1172 106.8434 107.6118 108.8156 107.3435 111.6665 111.0267 110.33 108.5744 107.82 107.2635 111.2585 111.6283 110.0036 108.5731 107.3953 107.8263 121.9076 112.2615 125.7469 121.7779 121.9031 116.3067 117.5178 123.1544 119.3067 120.3971 118.1349 121.4653 120.2375 120.8474 118.8653 120.1023 119.886 120.0114 120.1435 119.8236 120.0299 119.8006 120.155 120.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 31 31 11 11 11 28 28 28 7 7 28 28 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 4 4 6 6 21 21 3 3 4 4 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 13 13 32 32 14 14 33 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 6 10 21 6 10 21 3 12 3 12 7 19 20 7 19 20 7 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 10 21 4 10 21 4 10 21 1 2 1 2 1 2 13 14 13 14 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -0.8556 -177.7029 113.3084 -124.2572 -7.4617 -74.6075 47.8269 164.6224 -9.5408 171.7108 178.6037 -0.1447 -56.7474 179.5508 63.2252 70.3372 -53.3645 -169.6901 -172.9618 63.3364 -52.9892 -49.5663 71.7601 -169.4578 -178.471 -57.1446 61.6375 64.6676 -174.006 -55.2239 -72.3822 49.0785 168.7352 55.428 176.8887 -63.4547 172.558 -65.9813 53.6753 -76.5454 159.1492 43.1359 47.8572 -76.4481 167.5385 162.9232 38.6178 -77.3955 -22.2889 161.0088 104.2447 -72.4575 -138.7778 44.5199 -20.5896 157.7242 158.1571 -23.5291 179.6004 0.1882 1.2193 -178.193 -179.2335 -1.8293 -0.9484 176.4558 -0.5314 179.668 178.861 -0.9396 -0.009 179.3609 -177.4644 1.9055 -0.4368 -179.8049 179.3635 -0.0046 0.7057 -179.9254 -178.6629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237442 0.000000 4.688321 4.608324 0.000000 2.690503 3.516911 2.281143 0.000000 4.542827 4.682102 3.821248 3.223315 0.000000 3.073080 3.329269 3.835966 2.523768 1.547044 0.000000 2.403707 2.476291 2.786750 1.472175 2.605981 1.538322 0.000000 5.302741 4.883619 3.345733 3.681034 1.529944 2.556593 2.991196 0.000000 5.034575 5.685644 3.859237 3.242480 1.533024 2.554769 3.315711 2.522184 0.000000 1.378378 1.204498 3.945534 2.439495 3.902780 2.487302 1.534676 4.342870 4.701059 0.000000 3.984281 4.472577 1.219368 1.401662 3.779455 3.558435 2.497627 3.796764 3.562915 3.578497 0.000000 4.792655 5.693561 2.408378 2.438987 4.901071 4.754877 3.821332 5.065102 4.269019 4.735495 1.496748 0.000000 6.063793 6.924471 3.021626 3.556522 5.302521 5.532283 4.840287 5.364558 4.384329 5.953972 2.489929 1.401687 0.000000 4.704245 5.887671 3.518770 3.014901 5.922937 5.483179 4.438855 6.240258 5.335677 4.959092 2.523899 1.400786 2.432644 0.000000 7.045212 8.106167 4.366768 4.736569 6.572864 6.780822 6.108439 6.721443 5.510525 7.112987 3.777778 2.419643 1.397464 2.802887 0.000000 5.921099 7.243815 4.722317 4.346922 7.083133 6.742779 5.797461 7.437791 6.293877 6.307292 3.799938 2.418617 2.801702 1.397746 2.425167 0.000000 6.983688 8.244028 5.063908 5.054465 7.362352 7.306751 6.510789 7.643576 6.366770 7.262982 4.287420 2.791117 2.422427 2.423326 1.399005 1.399105 0.000000 5.179476 5.267950 4.926272 4.253821 1.123108 2.146860 3.505462 2.157737 2.154139 4.592440 4.896299 5.980371 6.327105 6.971862 7.553128 8.101367 8.355823 0.000000 2.854589 3.773746 4.502867 2.738082 2.180226 1.108519 2.180718 3.498231 2.679672 2.793367 3.946995 4.890319 5.679695 5.443010 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0.81427 0.72593 0.69113 0.88639 0.92237 0.91256 0.15480 0.23102 0.21716 1.17462 0.81379 0.81088 0.22832 0.80241 0.88180 0.76854 0.14258 0.13184 0.10416 1.17446 0.81391 0.79143 0.24894 0.91551 0.76696 0.84042 0.08386 0.15965 0.07726 1.17431 0.81387 0.75564 0.42832 0.90131 0.92365 0.80184 -0.07714 -0.20219 0.18687 1.17437 0.81398 0.75429 0.55092 0.91294 0.93481 0.77516 0.06390 0.19326 0.21491 1.17436 0.81401 0.75254 0.54085 0.92769 0.92486 0.77642 0.13618 0.13999 0.22027 1.17439 0.81411 0.75667 0.50990 0.92065 0.92700 0.77327 0.06493 0.07706 0.21101 1.17439 0.81412 0.75650 0.50455 0.91268 0.93327 0.77466 -0.00698 0.13009 0.22746 1.17440 0.81414 0.75764 0.51475 0.93440 0.90959 0.77250 0.15037 -0.01839 0.22064 0.51256 0.29887 0.51245 0.27020 0.51166 0.26106 0.49152 0.21149 0.51601 0.26678 0.50809 0.21472 0.51498 0.27024 0.51778 0.24360 0.51681 0.27289 0.51518 0.26617 0.49100 0.18077 0.51493 0.22643 0.51725 0.22432 0.46947 0.14400 0.51836 0.24558 0.51860 0.24660 0.51829 0.24605 -1.4725 0.5681 -4.4300 4.7027 -95.2969 -91.2462 -109.3453 -3.0390 -4.1313 -5.1709 3.3326 7.3832 -10.7158 -3.0390 -4.1313 -5.1709 -85.1296 51.5968 -0.0281 -7.4220 -9.5590 -30.7137 8.5780 13.9658 -15.1284 -10.6915 -3988.2503 -1477.6446 -545.1202 55.0560 -2.9746 177.7165 -56.0395 3.5586 25.5133 -920.2206 -825.3668 -357.9340 -87.0433 -51.3460 47.0414 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322877 0.000000 4.630057 4.881062 0.000000 2.643357 3.643569 2.324955 0.000000 4.832185 4.455609 3.837690 3.338415 0.000000 3.365552 3.132331 3.858594 2.555625 1.556221 0.000000 2.440947 2.475243 2.849596 1.465338 2.658404 1.566639 0.000000 5.518355 4.619380 3.700093 4.000133 1.548245 2.576428 3.147312 0.000000 5.393020 5.562256 3.577169 3.314575 1.547827 2.606233 3.316820 2.547972 0.000000 1.408413 1.247136 4.053047 2.470746 3.911123 2.499343 1.530246 4.343917 4.754949 0.000000 3.818389 4.644594 1.274883 1.385515 3.915091 3.592958 2.496710 4.245486 3.548843 3.590162 0.000000 4.555840 5.854048 2.434206 2.457581 5.183319 4.866733 3.835399 5.647943 4.504594 4.723039 1.506605 0.000000 5.952347 7.087157 2.871385 3.705264 5.914161 5.907828 4.982861 6.208558 5.005463 6.009008 2.500971 1.418040 0.000000 4.313375 6.075248 3.702674 2.939794 6.006761 5.404437 4.364160 6.678124 5.399035 4.897243 2.574190 1.420035 2.449216 0.000000 6.916422 8.284522 4.271720 4.887196 7.207131 7.164944 6.251814 7.585532 6.192281 7.170490 3.809195 2.454095 1.410059 2.826809 0.000000 5.570519 7.438638 4.869894 4.337847 7.286587 6.759032 5.772869 7.976782 6.518180 6.269846 3.858687 2.455658 2.825394 1.412128 2.448000 0.000000 6.758881 8.441372 5.101530 5.144090 7.812741 7.534495 6.586404 8.374684 6.861598 7.285145 4.342767 2.837433 2.448093 2.449488 1.415298 1.414255 0.000000 5.471785 4.990502 4.947028 4.293672 1.111922 2.125218 3.541553 2.162275 2.156114 4.582209 4.979423 6.189315 6.921158 6.928828 8.170863 8.181081 8.735689 0.000000 3.285255 3.643845 4.462663 2.721674 2.194753 1.109017 2.186003 3.530429 2.811360 2.859179 3.912034 4.942179 6.051639 5.247605 7.184505 6.525513 7.390977 2.471624 0.000000 3.566464 2.699537 4.666425 3.442143 2.168505 1.108011 2.163625 2.819772 3.526106 2.520013 4.508801 5.837309 6.910569 6.324954 8.187063 7.702114 8.535980 2.369687 1.783602 0.000000 3.256469 2.704171 2.368324 2.074893 2.789283 2.188736 1.104540 2.693592 3.510718 2.137608 2.531450 4.011766 4.964942 4.794140 6.317384 6.185354 6.838860 3.767315 3.084281 2.600096 0.000000 5.513068 4.178372 4.363559 4.489967 2.210584 2.772231 3.341505 1.106587 3.522202 4.206265 4.895757 6.368488 7.040439 7.314802 8.435520 8.667986 9.165516 2.550954 3.803545 2.571214 2.835581 0.000000 5.355299 4.575667 2.771328 3.591604 2.201886 2.936714 2.938678 1.105761 2.785329 4.211859 3.539097 4.946851 5.417657 6.082335 6.817316 7.358278 7.676462 3.093444 3.921234 3.349324 2.210505 1.796323 0.000000 6.594465 5.703953 4.368494 4.926555 2.192923 3.526869 4.210459 1.105628 2.810700 5.444685 5.020126 6.329582 6.702452 7.443506 8.045145 8.674696 8.940903 2.468287 4.360760 3.762832 3.749526 1.787675 1.780660 0.000000 5.251951 5.549373 2.612233 2.829609 2.202302 2.978900 3.141335 2.774319 1.102920 4.658998 2.678203 3.597279 3.983976 4.656774 5.223856 5.756450 5.995338 3.087281 3.305059 3.978162 3.173263 3.798468 2.554311 3.125209 0.000000 5.272440 5.813490 4.161306 3.367746 2.209432 2.808254 3.592114 3.521151 1.106188 4.892555 3.796767 4.508018 5.107889 5.158946 6.149597 6.196431 6.631739 2.552094 2.560008 3.778437 4.076634 4.387155 3.798015 3.839262 1.793679 0.000000 6.487434 6.514352 4.285914 4.380414 2.188794 3.544624 4.347921 2.820934 1.106186 5.789676 4.446544 5.320004 5.593371 6.297635 6.726441 7.326182 7.513765 2.446269 3.773387 4.325698 4.402443 3.839698 3.164985 2.632016 1.780329 1.787875 0.000000 2.344329 3.945420 3.235180 1.020519 3.933947 2.977537 2.133927 4.831114 3.816514 2.698904 2.092892 2.607637 3.966432 2.583486 4.941247 3.921761 4.925879 4.750147 2.760325 3.832164 2.976723 5.296464 4.541095 5.744430 3.464002 3.570172 4.899924 0.000000 6.410217 7.217645 2.525861 3.982335 5.662338 5.896370 5.055336 5.734564 4.744798 6.228784 2.656381 2.161847 1.094806 3.430581 2.190543 3.919761 3.449782 6.680801 6.196067 6.873531 4.835047 6.606171 4.879384 6.104723 3.661014 5.056554 5.183312 4.470692 0.000000 3.410671 5.385529 4.045493 2.681474 5.889845 5.028491 3.971507 6.655467 5.510358 4.214207 2.824903 2.195016 3.450562 1.097184 3.923075 2.166526 3.435120 6.752786 4.784724 5.847553 4.570339 7.166636 6.159355 7.522845 4.919068 5.203415 6.508672 2.061506 4.343100 0.000000 0.995068 2.397692 5.517418 3.627578 5.648397 4.131675 3.302828 6.278195 6.321526 1.973624 4.752767 5.437045 6.833567 5.078507 7.743413 6.250694 7.496593 6.207017 4.040481 4.120077 4.022088 6.138835 6.151619 7.368617 6.222332 6.193358 7.406044 3.306772 7.317675 4.105393 0.000000 7.965712 9.230585 4.928420 5.838271 7.899021 8.013272 7.151267 8.176150 6.798545 8.144351 4.674901 3.445049 2.174283 3.922224 1.095423 3.441190 2.180345 8.851138 8.078242 9.044179 7.123934 9.071172 7.378123 8.522473 5.810867 6.817595 7.192101 5.965777 2.527449 5.018371 8.802590 0.000000 5.795866 7.845573 5.829785 5.009105 8.030357 7.362504 6.396374 8.814027 7.323858 6.694491 4.746002 3.446791 3.920810 2.175560 3.441511 1.095530 2.179694 8.871600 7.018625 8.254576 6.914103 9.453047 8.249953 9.558413 6.648036 6.898101 8.171316 4.422427 5.015040 2.486862 6.353174 4.347574 0.000000 7.721065 9.478832 6.172425 6.217315 8.862206 8.593500 7.665465 9.444975 7.856845 8.322361 5.438321 3.933113 3.441160 3.441873 2.182100 2.179941 1.095680 9.761649 8.401842 9.599258 7.932544 10.251463 8.748892 9.982226 7.009466 7.577382 8.463526 5.942562 4.359298 4.336310 8.413803 2.513604 2.511068 0.000000 0.6904391 0.2734182 0.2197060 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= 200 201 201 201 201 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 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= 9316 NPrTT= 47379 LenC2= 8395 LenP2D= 27363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.592880907608 -784.515354962613 0.077525944996 -784.842120096430 -0.326765133817 -784.829762464996 0.012357631434 -784.971965550247 -0.142203085251 -785.014543694984 -0.042578144737 -785.014895505914 -0.000351810930 -785.015075304408 -0.000179798495 -785.015085944162 -0.000010639753 -785.014990361349 0.000095582813 -785.014988569825 0.000001791524 -785.014991019332 -0.000002449508 -785.014991004386 0.000000014946 -785.014991036364 -0.000000031978 -785.014991037566 -0.000000001202 -785.014991037662 -0.000000000096 -785.014991037693 -0.000000000031 -785.014991037674 0.000000000020 -785.014991038 18 7.819324934473e+02 -4.255263055251e+03 1.476658669438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79314499e-01 2.23494933e-01 -1.74289554e+00 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 7 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 1 1 -0.016584959 0.006203205 -0.026636756 0.049440939 0.020099064 0.047248047 0.011357444 -0.032526254 0.063519377 0.000856643 -0.006307722 0.006957358 0.006213289 -0.004807342 -0.006274431 0.009357729 -0.004778191 -0.005764430 0.002362847 0.008962034 0.014820477 -0.002830595 -0.000639496 0.006304709 -0.003351103 -0.004083076 -0.000029374 -0.033348543 -0.022878314 -0.022573314 -0.003708527 0.032946467 -0.059749394 0.010366766 -0.003039815 0.003234435 0.000117993 -0.008236567 0.004002385 0.004892777 0.006875685 -0.003326635 -0.005426487 -0.008763141 0.000993734 -0.003679295 0.009358429 -0.003047413 -0.010951272 0.002060029 -0.003587115 -0.005024479 0.004212109 0.002513948 -0.000693300 0.001441134 0.000434249 -0.001386613 0.001497011 0.002102557 -0.004836349 0.007383437 -0.018931179 0.007561563 0.001803631 0.002906304 -0.001044631 0.000386719 -0.000239381 -0.000170737 -0.007175994 -0.000782636 -0.003682903 0.002550442 0.002811748 0.000189761 0.002361783 -0.007767694 -0.000210272 -0.006632245 0.000115735 -0.003752109 0.002154947 -0.001559337 0.001527020 -0.001761725 0.001146531 0.002861553 0.002635839 0.000176512 0.001706604 -0.002584768 0.003216275 -0.002678283 -0.003212444 -0.000129418 -0.001599239 0.003926285 -0.001024681 -0.003853232 0.000568846 -0.001081193 0.063519377 0.014133862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.031467267851 -785.031519661931 -0.000052394080 -785.031519462448 0.000000199483 -785.031519911977 -0.000000449529 -785.031520053306 -0.000000141329 -785.031520066128 -0.000000012823 -785.031520066704 -0.000000000575 -785.031520066785 -0.000000000081 -785.031520066793 -0.000000000008 -785.031520067 9 7.811617795992e+02 -4.217406938037e+03 1.458227684816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828073 -18.780989 -18.735247 -14.032405 -10.050650 -10.005636 -9.963966 -9.928331 -9.923720 -9.920202 -9.919854 -9.916958 -9.914510 -9.908668 -9.904656 -9.873396 -9.872857 -1.031683 -0.952291 -0.948489 -0.855077 -0.788877 -0.739236 -0.705417 -0.687293 -0.682734 -0.614424 -0.605437 -0.587240 -0.565093 -0.555809 -0.535818 -0.508623 -0.491235 -0.471527 -0.438816 -0.427463 -0.425507 -0.415446 -0.412797 -0.397722 -0.391408 -0.384997 -0.375982 -0.372790 -0.367830 -0.355282 -0.352978 -0.340219 -0.327654 -0.321484 -0.320076 -0.315596 -0.310044 -0.292191 -0.284084 -0.281831 -0.274682 -0.256914 -0.239496 -0.236086 -0.217551 -0.208026 -0.076706 -0.065330 -0.049479 0.005034 0.018053 0.065987 0.090653 0.093290 0.094336 0.098916 0.111216 0.115136 0.117455 0.124429 0.132245 0.135575 0.142218 0.148965 0.156330 0.157367 0.161089 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22.640185 22.648121 22.663242 22.669412 22.677835 22.765108 31.507406 41.441516 41.522956 41.592916 29.116348 29.116830 29.117332 22.044670 15.956578 15.956715 15.957340 15.953742 15.954774 15.955959 15.956042 15.955767 15.954475 15.957389 15.960276 15.956811 15.956928 2.507177 2.835421 2.440566 2.108054 1.505538 1.464892 1.546068 1.615598 1.646608 1.545937 1.338908 1.753293 1.563856 1.476688 1.656641 1.313661 1.301968 1.376046 1.506665 1.396887 2.107718 1.474686 1.396273 1.325304 1.285070 1.194847 1.379456 1.155864 1.466479 1.780684 2.028084 1.420375 1.174263 1.287160 1.301743 1.195310 1.450113 2.175005 1.317496 1.419079 1.265119 2.259791 1.180842 1.365380 2.095397 2.350904 1.679879 2.310413 1.381565 1.913162 1.570122 1.460170 1.088673 1.598465 1.299533 1.354222 1.669292 1.201839 1.620352 1.196915 1.211100 1.210435 1.681322 1.518185 1.151110 1.425614 1.297227 1.440504 1.141522 1.293075 1.528373 1.227736 1.359372 1.151439 1.335681 1.364415 1.471270 1.413774 1.293615 1.668219 1.503718 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PT3401.700S 2018-04-17T02:27:35.000+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 O O O N 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 H H -0.439457 -0.182524 -0.228271 -0.403409 0.010329 -0.456094 -0.136934 -0.765810 -0.729844 0.141063 0.127598 0.293534 -0.388534 -0.407171 -0.228995 -0.220756 -0.230051 0.188571 0.217358 0.227284 0.296993 0.217216 0.277198 0.214782 0.238618 0.210303 0.218653 0.328231 0.258640 0.258434 0.386522 0.236060 0.234801 0.235666 0.00000 -10.00564 -9.96397 -9.92833 -9.92372 -9.92020 -9.91985 -9.91696 -9.91451 -9.90867 -9.90466 -9.87340 -9.87286 -1.03168 -0.95229 -0.94849 -0.85508 -0.78888 -0.73924 -0.70542 -0.68729 -0.68273 -0.61442 -0.60544 -0.58724 -0.56509 -0.55581 -0.53582 -0.50862 -0.49124 -0.47153 -0.43882 -0.42746 -0.42551 -0.41545 -0.41280 -0.39772 -0.39141 -0.38500 -0.37598 -0.37279 -0.36783 -0.35528 -0.35298 -0.34022 -0.32765 -0.32148 -0.32008 -0.31560 -0.31004 -0.29219 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82807 -18.78099 -18.73525 -14.03240 -10.05065 -10.00564 -9.96397 -9.92833 -9.92372 -9.92020 -9.91985 -9.91696 -9.91451 -9.90867 -9.90466 -9.87340 -9.87286 -1.03168 -0.95229 -0.94849 -0.85508 -0.78888 -0.73924 -0.70542 -0.68729 -0.68273 -0.61442 -0.60544 -0.58724 -0.56509 -0.55581 -0.53582 -0.50862 -0.49124 -0.47153 -0.43882 -0.42746 -0.42551 -0.41545 -0.41280 -0.39772 -0.39141 -0.38500 -0.37598 -0.37279 -0.36783 -0.35528 -0.35298 -0.34022 -0.32765 -0.32148 -0.32008 -0.31560 -0.31004 -0.29219 -0.28408 -0.28183 -0.27468 -0.25691 -0.23950 -0.23609 -0.21755 -0.20803 -0.07671 -0.06533 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85940 0.95285 0.88434 1.21252 1.01863 1.21463 0.45071 0.24532 0.47005 1.13255 0.85913 0.97924 0.85032 1.04486 1.27062 1.05785 0.25190 0.42363 0.34441 1.13251 0.85918 0.96913 0.87319 1.30054 1.03098 1.04625 0.44969 0.33470 0.29408 1.15914 0.83113 0.82080 0.72839 0.94674 1.12672 1.04525 0.11155 0.39226 0.24132 1.17436 0.81418 0.72564 0.55323 0.88143 0.83985 0.87639 0.04996 0.05775 0.03563 1.17435 0.81413 0.72669 0.64737 0.89828 0.86330 0.88184 0.17439 0.07780 0.17227 1.17429 0.81405 0.73143 0.61017 0.77713 0.87752 0.96533 -0.03654 0.02754 0.17748 1.17425 0.81434 0.72297 0.70621 0.92285 0.91311 0.87155 0.23531 0.22603 0.14250 1.17425 0.81431 0.72367 0.70414 0.87930 0.91073 0.91574 0.15242 0.20620 0.23055 1.17472 0.81380 0.81260 0.25715 0.81872 0.86263 0.72995 0.11435 0.12016 0.14628 1.17452 0.81398 0.79023 0.24490 0.90161 0.78386 0.80771 0.08292 0.13499 0.09049 1.17436 0.81389 0.75287 0.47565 0.89885 0.88152 0.82305 -0.07751 -0.11801 0.10387 1.17440 0.81400 0.75528 0.56541 0.91454 0.88912 0.80095 0.03425 0.21184 0.20363 1.17439 0.81403 0.75100 0.56310 0.93042 0.88021 0.80012 0.12701 0.12194 0.20266 1.17442 0.81414 0.75607 0.52599 0.93023 0.87342 0.80126 0.07325 0.09942 0.17440 1.17441 0.81414 0.75545 0.52188 0.91039 0.88737 0.80675 -0.02051 0.16866 0.21852 1.17444 0.81416 0.75848 0.52634 0.93760 0.86356 0.79471 0.13516 0.05460 0.16786 0.51663 0.29263 0.51289 0.27984 0.51170 0.25872 0.50234 0.20629 0.51108 0.27565 0.50811 0.24330 0.51085 0.27688 0.51142 0.23508 0.51186 0.28658 0.51119 0.28077 0.49181 0.18191 0.51011 0.21498 0.51646 0.25898 0.47039 0.14148 0.51535 0.25178 0.51565 0.25460 0.51538 0.25174 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 N 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 H H -0.440803 -0.214505 -0.290252 -0.403295 -0.008445 -0.430411 -0.118417 -0.729115 -0.711308 0.149651 0.174785 0.271449 -0.363429 -0.364862 -0.222589 -0.237077 -0.226915 0.190735 0.207270 0.229573 0.291368 0.213265 0.248590 0.212270 0.253500 0.201556 0.208037 0.326286 0.274906 0.224556 0.388133 0.232869 0.229756 0.232871 0.00000 -5.95426926e-01 7.39823280e-01 -1.51819738e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5134 1.8804 -3.8589 4.5516 -95.9571 -92.2363 -106.7384 -2.7499 -4.2277 -4.3285 2.3535 6.0743 -8.4278 -2.7499 -4.2277 -4.3285 -100.8745 66.8863 8.5877 12.5984 -4.9650 -19.1328 7.1267 16.4756 -10.3699 3.4816 -4304.7470 -1511.6877 -502.5422 165.0222 -80.4941 331.3146 -13.8832 -27.1047 39.1874 -991.6495 -870.1906 -369.5256 -90.5760 -26.2184 80.5829 0 -785.0315201 9.556E-9 2.367E-5 1.7497656,4.5160669,-6.2658325,-2.0445032,-3.1431769,-3.2181642 C01 [X(C13H17N1O3)] -0.5954269 0.7398233 -1.5181974 @ -0.000011884 -0.000019715 0.000010023 -0.000045456 -0.000033083 -0.000010972 0.000025531 -0.000015255 -0.000012003 0.000029030 0.000090378 0.000030928 0.000011233 -0.000010790 -0.000013676 0.000000268 0.000073190 0.000061053 -0.000019166 -0.000073360 -0.000018110 0.000005629 0.000018337 -0.000029127 0.000015495 0.000006962 -0.000024978 0.000029704 0.000056129 0.000024742 -0.000074823 0.000018391 0.000029536 0.000065988 0.000007282 -0.000009374 -0.000029731 -0.000022289 0.000001173 -0.000011205 0.000011324 -0.000018129 -0.000007975 -0.000003552 -0.000010165 0.000022514 0.000005867 0.000010490 -0.000005867 -0.000017150 0.000006828 -0.000009219 0.000004688 0.000007064 0.000013819 -0.000006922 -0.000011486 0.000007660 -0.000005122 -0.000021836 -0.000004772 -0.000000573 -0.000004423 0.000004903 -0.000003544 0.000003802 -0.000007727 -0.000013763 -0.000003060 0.000001367 -0.000010557 0.000002210 -0.000002736 -0.000004662 0.000011869 0.000002101 0.000007481 -0.000009565 -0.000005381 -0.000005678 -0.000012269 -0.000007494 -0.000041874 -0.000014306 0.000008424 -0.000008970 -0.000008179 0.000009639 -0.000009186 0.000020706 0.000002901 0.000011865 0.000014912 -0.000002280 -0.000003965 -0.000000086 -0.000007737 -0.000001624 0.000000321 -0.000002752 -0.000000255 -0.000003914 218.1439999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000294887 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31285.inp" -scrdir="/scratch/" chk=000294887-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294887 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 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 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 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| 0.000208 0.000058 0.094652 0.029409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.942967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.9859711720 204 476 204 63 63 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322877 0.000000 4.630058 4.881063 0.000000 2.643357 3.643568 2.324955 0.000000 4.832186 4.455609 3.837690 3.338414 0.000000 3.365552 3.132331 3.858595 2.555624 1.556221 0.000000 2.440946 2.475242 2.849597 1.465338 2.658405 1.566639 0.000000 5.518355 4.619379 3.700093 4.000133 1.548245 2.576428 3.147312 0.000000 5.393020 5.562256 3.577169 3.314575 1.547827 2.606233 3.316821 2.547973 0.000000 1.408413 1.247137 4.053047 2.470745 3.911123 2.499342 1.530245 4.343916 4.754948 0.000000 3.818389 4.644594 1.274884 1.385515 3.915091 3.592959 2.496711 4.245487 3.548843 3.590162 0.000000 4.555840 5.854047 2.434205 2.457581 5.183319 4.866733 3.835400 5.647943 4.504593 4.723038 1.506604 0.000000 5.952347 7.087157 2.871385 3.705264 5.914161 5.907828 4.982861 6.208558 5.005462 6.009007 2.500971 1.418040 0.000000 4.313375 6.075248 3.702674 2.939794 6.006762 5.404437 4.364160 6.678125 5.399035 4.897242 2.574190 1.420036 2.449216 0.000000 6.916421 8.284522 4.271719 4.887196 7.207131 7.164944 6.251814 7.585532 6.192280 7.170489 3.809194 2.454095 1.410060 2.826808 0.000000 5.570519 7.438638 4.869894 4.337847 7.286586 6.759031 5.772868 7.976781 6.518179 6.269845 3.858686 2.455658 2.825394 1.412128 2.448000 0.000000 6.758880 8.441371 5.101530 5.144091 7.812740 7.534494 6.586403 8.374684 6.861597 7.285144 4.342766 2.837433 2.448094 2.449488 1.415298 1.414255 0.000000 5.471784 4.990502 4.947028 4.293671 1.111922 2.125218 3.541553 2.162276 2.156114 4.582208 4.979423 6.189315 6.921157 6.928828 8.170862 8.181080 8.735688 0.000000 3.285255 3.643845 4.462664 2.721674 2.194753 1.109017 2.186003 3.530429 2.811361 2.859179 3.912035 4.942180 6.051639 5.247605 7.184505 6.525512 7.390977 2.471624 0.000000 3.566464 2.699538 4.666425 3.442143 2.168505 1.108011 2.163625 2.819772 3.526106 2.520013 4.508802 5.837308 6.910569 6.324954 8.187063 7.702114 8.535980 2.369687 1.783602 0.000000 3.256469 2.704171 2.368324 2.074892 2.789283 2.188736 1.104539 2.693592 3.510718 2.137607 2.531450 4.011766 4.964941 4.794140 6.317384 6.185353 6.838859 3.767315 3.084281 2.600096 0.000000 5.513069 4.178373 4.363559 4.489967 2.210584 2.772231 3.341505 1.106586 3.522203 4.206265 4.895757 6.368488 7.040438 7.314802 8.435519 8.667986 9.165516 2.550954 3.803546 2.571214 2.835581 0.000000 5.355299 4.575667 2.771328 3.591603 2.201885 2.936714 2.938678 1.105761 2.785329 4.211858 3.539097 4.946850 5.417656 6.082335 6.817315 7.358277 7.676462 3.093444 3.921234 3.349323 2.210505 1.796323 0.000000 6.594465 5.703953 4.368494 4.926554 2.192923 3.526869 4.210459 1.105628 2.810700 5.444684 5.020126 6.329581 6.702451 7.443506 8.045145 8.674695 8.940902 2.468287 4.360760 3.762831 3.749526 1.787675 1.780660 0.000000 5.251951 5.549373 2.612234 2.829609 2.202302 2.978900 3.141335 2.774319 1.102920 4.658997 2.678204 3.597279 3.983976 4.656774 5.223856 5.756449 5.995338 3.087281 3.305060 3.978162 3.173262 3.798468 2.554311 3.125209 0.000000 5.272440 5.813490 4.161306 3.367746 2.209431 2.808254 3.592114 3.521151 1.106187 4.892554 3.796767 4.508017 5.107888 5.158946 6.149597 6.196430 6.631738 2.552093 2.560008 3.778436 4.076633 4.387154 3.798014 3.839262 1.793679 0.000000 6.487434 6.514352 4.285914 4.380414 2.188793 3.544623 4.347920 2.820934 1.106186 5.789675 4.446544 5.320004 5.593371 6.297636 6.726441 7.326181 7.513765 2.446269 3.773387 4.325697 4.402442 3.839698 3.164984 2.632015 1.780328 1.787874 0.000000 2.344329 3.945420 3.235180 1.020519 3.933946 2.977536 2.133927 4.831114 3.816513 2.698904 2.092892 2.607637 3.966432 2.583486 4.941247 3.921761 4.925879 4.750146 2.760324 3.832164 2.976722 5.296463 4.541094 5.744429 3.464001 3.570171 4.899924 0.000000 6.410216 7.217644 2.525861 3.982335 5.662337 5.896370 5.055336 5.734564 4.744797 6.228784 2.656380 2.161846 1.094806 3.430581 2.190543 3.919761 3.449782 6.680801 6.196068 6.873530 4.835046 6.606171 4.879383 6.104722 3.661014 5.056554 5.183312 4.470691 0.000000 3.410671 5.385529 4.045493 2.681474 5.889845 5.028490 3.971506 6.655467 5.510358 4.214207 2.824903 2.195016 3.450562 1.097184 3.923075 2.166526 3.435119 6.752785 4.784724 5.847553 4.570338 7.166636 6.159354 7.522844 4.919068 5.203414 6.508671 2.061506 4.343100 0.000000 0.995068 2.397692 5.517418 3.627578 5.648397 4.131675 3.302827 6.278195 6.321526 1.973624 4.752768 5.437045 6.833567 5.078507 7.743413 6.250694 7.496592 6.207017 4.040481 4.120077 4.022088 6.138835 6.151619 7.368617 6.222332 6.193358 7.406044 3.306772 7.317675 4.105393 0.000000 7.965712 9.230585 4.928420 5.838271 7.899021 8.013272 7.151267 8.176150 6.798545 8.144351 4.674901 3.445049 2.174283 3.922224 1.095423 3.441190 2.180345 8.851138 8.078242 9.044179 7.123933 9.071171 7.378123 8.522473 5.810868 6.817595 7.192101 5.965777 2.527449 5.018371 8.802590 0.000000 5.795866 7.845573 5.829785 5.009106 8.030357 7.362503 6.396374 8.814028 7.323857 6.694491 4.746002 3.446792 3.920810 2.175560 3.441511 1.095531 2.179694 8.871599 7.018625 8.254576 6.914102 9.453047 8.249953 9.558412 6.648037 6.898101 8.171316 4.422427 5.015041 2.486862 6.353174 4.347574 0.000000 7.721065 9.478832 6.172425 6.217316 8.862207 8.593500 7.665465 9.444975 7.856845 8.322361 5.438320 3.933113 3.441161 3.441873 2.182100 2.179941 1.095680 9.761649 8.401843 9.599258 7.932544 10.251463 8.748891 9.982226 7.009466 7.577382 8.463526 5.942562 4.359298 4.336311 8.413804 2.513603 2.511068 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,17,15,16,13,14,6,5,12,7,11,10,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,15.1,17.1/rA:34OO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s2s7;s3s4;s11;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6904391 0.2734182 0.2197060 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= 9316 NPrTT= 47379 LenC2= 8395 LenP2D= 27363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.613072507513 -784.433607105681 0.179465401832 -784.830373399294 -0.396766293614 -784.780811961800 0.049561437494 -784.986909080874 -0.206097119074 -785.030749433127 -0.043840352253 -785.031299727779 -0.000550294652 -785.031579497267 -0.000279769488 -785.031597619307 -0.000018122041 -785.031482240247 0.000115379060 -785.031481822471 0.000000417776 -785.031482624125 -0.000000801654 -785.031482690455 -0.000000066330 -785.031482751580 -0.000000061125 -785.031482753753 -0.000000002173 -785.031482754137 -0.000000000384 -785.031482754186 -0.000000000049 -785.031482754207 -0.000000000021 -785.031482754 18 7.811620447771e+02 -4.217407555264e+03 1.458228056560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 3.27D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.01D+02 2.96D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.34D-01 7.52D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.31D-04 8.51D-04. 67 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.68D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.42D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 5.28D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.738 -3.419 153.726 11.308 19.262 108.850 340.958 -11.094 276.786 34.132 70.491 211.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126.900S 2018-04-17T02:36:47.000+02:00 -18.82807 -18.78098 -18.73524 -14.03240 -10.05065 -10.00563 -9.96397 -9.92832 -9.92371 -9.92019 -9.91984 -9.91695 -9.91450 -9.90867 -9.90466 -9.87340 -9.87285 -1.03168 -0.95229 -0.94849 -0.85507 -0.78887 -0.73924 -0.70541 -0.68729 -0.68273 -0.61442 -0.60544 -0.58723 -0.56509 -0.55581 -0.53582 -0.50862 -0.49123 -0.47152 -0.43881 -0.42746 -0.42550 -0.41544 -0.41279 -0.39772 -0.39140 -0.38500 -0.37598 -0.37279 -0.36783 -0.35528 -0.35298 -0.34021 -0.32765 -0.32148 -0.32007 -0.31560 -0.31004 -0.29219 -0.28408 -0.28183 -0.27468 -0.25691 -0.23950 -0.23608 -0.21755 -0.20802 -0.07670 -0.06533 -0.04948 0.00504 0.01806 0.06599 0.09065 0.09329 0.09433 0.09893 0.11121 0.11513 0.11745 0.12443 0.13225 0.13557 0.14221 0.14896 0.15633 0.15737 0.16109 0.17452 0.18114 0.18448 0.19243 0.19963 0.20367 0.20593 0.21334 0.21695 0.22976 0.23357 0.25325 0.26173 0.26929 0.27102 0.27418 0.28555 0.29082 0.29629 0.30323 0.31299 0.32575 0.32920 0.33677 0.33998 0.34553 0.35483 0.35827 0.36320 0.37385 0.37674 0.38360 0.38814 0.39641 0.39997 0.40465 0.41537 0.42141 0.43939 0.44558 0.45977 0.46547 0.47018 0.47872 0.48086 0.49031 0.50479 0.51583 0.52218 0.56388 0.57482 0.58427 0.60598 0.61454 0.61954 0.62838 0.63710 0.65974 0.67125 0.68584 0.71278 0.73043 0.75859 0.76389 0.78014 0.80401 0.82142 0.82950 0.84499 0.87956 0.89913 0.90488 0.91401 0.93100 0.94812 0.95822 0.97086 0.98673 0.99123 1.02070 1.04653 1.05683 1.08345 1.09536 1.11206 1.13142 1.13454 1.16313 1.17072 1.18642 1.19913 1.24435 1.25102 1.26764 1.30221 1.31117 1.34367 1.37649 1.47482 1.51118 1.60614 1.69173 1.77556 22.28912 22.39271 22.49217 22.52719 22.54436 22.58264 22.60649 22.64019 22.64812 22.66324 22.66943 22.67784 22.76512 31.50741 41.44152 41.52296 41.59292 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 N 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 H H -0.440773 -0.214523 -0.290249 -0.403061 -0.008302 -0.430302 -0.118822 -0.728973 -0.711549 0.149736 0.174699 0.271635 -0.363426 -0.364973 -0.222567 -0.237070 -0.226947 0.190683 0.207266 0.229558 0.291462 0.213219 0.248559 0.212230 0.253541 0.201598 0.208090 0.326252 0.274861 0.224537 0.388128 0.232866 0.229745 0.232875 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 O O O N C C C C C C C C C C C C C -0.052645 -0.214523 -0.290249 -0.076809 0.182380 0.006522 0.172640 -0.054966 -0.048319 0.149736 0.174699 0.271635 -0.088565 -0.140436 0.010298 -0.007325 0.005928 0.00000 7.25897360e-01 7.31871623e-01 1.46453124e+00 2.05738187e+02 -3.41947848e+00 1.53725559e+02 1.13081814e+01 1.92621531e+01 1.08850357e+02 -11.0166 -5.6371 -4.9960 -0.0006 -0.0005 -0.0001 24.9302 31.2634 32.9236 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 24.3563 31.1606 32.8974 44.4172 63.9365 89.9272 106.0754 132.6514 168.1622 199.3678 226.6417 244.1167 261.6709 291.4861 312.5293 335.0398 364.6533 383.6633 402.3327 418.0128 466.2412 511.1463 549.7163 565.6780 590.8685 609.0064 614.6337 659.1189 681.6989 687.8235 704.0089 787.4194 793.9365 811.4369 846.0842 856.8946 877.3008 921.1676 937.1219 951.3283 968.2833 984.6705 989.4852 999.0162 1005.4396 1022.1683 1048.9163 1074.8850 1084.8634 1121.7385 1122.9350 1163.7360 1173.6574 1191.5621 1201.9105 1232.3011 1253.2607 1269.8744 1296.2509 1309.9753 1317.1292 1318.7406 1341.7583 1356.8684 1380.1041 1385.0741 1399.1231 1432.5472 1449.3748 1461.8686 1472.7450 1481.4039 1485.5430 1500.4115 1502.2171 1568.5525 1603.1767 1611.3364 1668.5265 2948.8892 2970.5031 2974.7647 2980.4889 3032.8996 3051.2817 3063.9640 3068.2564 3071.8744 3093.0402 3117.0340 3131.7658 3144.7119 3158.0247 3169.6842 3523.9205 3562.7247 4.1089 4.3646 8.4781 3.2043 5.9096 4.3326 3.2691 4.3156 4.6685 3.1807 3.1408 1.3381 1.1063 4.5909 6.5118 2.7657 2.1874 2.4618 2.8144 4.6004 4.5348 2.9248 3.8042 1.4560 1.4059 2.7116 5.7712 6.0093 3.1956 4.7507 1.5237 3.0988 2.5124 5.5488 2.0263 1.2754 3.9363 1.2137 1.4422 1.5908 1.8499 1.4385 5.1582 2.2957 1.3450 2.6417 2.1840 2.4873 1.6707 1.7466 2.1860 2.8359 1.0604 1.1412 1.9894 1.3027 1.3272 1.8455 1.8890 1.4281 1.5392 1.3869 1.4489 1.3067 1.2181 8.8763 1.2109 2.2140 1.1178 1.0527 1.9173 1.0670 1.0622 1.8832 1.1208 6.2059 6.4872 6.0530 9.2011 1.0796 1.0370 1.0528 1.0457 1.0983 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