Gaussian 09 GINC-KIMIK2064 CBGUSER 000201943 EM64L-G09RevD.01 8-Nov-2017 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 258.16809999999987 1 1 AuxInfo=1/0/N:12,13,10,8,9,16,17,18,19,11,7,15,20,14,5,6,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1,19.1,20.1/rA:42O1O1O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s4;s5s7;s8;s9;s1s5;s14;s15;s15;s16;s17;s6s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27211.inp" -scrdir="/scratch/" chk=000201943.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 000201943 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 16 16 16 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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 R38 R39 R40 R41 R42 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 14 6 6 7 8 9 10 11 14 38 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 18 39 19 40 20 41 20 42 1.2218 1.2158 1.216 1.533 1.5402 1.5428 1.5113 1.4764 1.4032 1.0182 1.4952 1.5468 1.1129 1.1248 1.5172 1.1164 1.1158 1.5163 1.1156 1.1186 1.1197 1.1029 1.1044 1.1188 1.1151 1.1062 1.0996 1.0993 1.1053 1.1006 1.0999 1.495 1.4019 1.4022 1.3972 1.0927 1.3965 1.0914 1.4004 1.0986 1.4013 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 7 8 8 9 11 11 14 2 2 3 4 4 4 11 11 21 4 4 4 12 12 23 4 4 4 13 13 25 4 4 4 27 27 28 5 5 5 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 5 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 14 38 38 3 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 108.754 108.3506 110.5119 108.9008 110.3444 109.9301 120.8404 117.2315 121.9134 126.2511 116.8909 116.8576 114.5395 109.1085 107.6525 110.2279 109.2299 105.6799 113.4542 108.427 108.7149 110.0499 109.5196 106.4244 113.3491 108.4018 108.2108 110.401 109.8454 106.3683 111.3758 111.9228 112.1262 107.6944 105.5 107.8958 111.1111 108.8349 108.7551 111.1496 110.1535 106.705 110.1186 113.4753 113.7585 105.5599 105.6934 107.6342 110.2395 113.3842 113.7414 105.7076 106.0987 107.1071 119.6866 124.8583 115.4306 118.3793 120.6373 120.9473 119.6781 120.4024 119.9136 119.6326 120.8512 119.506 119.0121 121.0087 119.9784 119.0638 121.038 119.898 119.1959 119.1456 121.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 14 14 14 38 38 38 11 11 38 38 2 2 3 3 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 5 5 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 7 30 31 7 30 31 1 15 1 15 18 19 18 19 5 30 31 5 30 31 5 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 6 19 6 19 6 18 6 18 -67.0286 57.0565 171.2868 174.7393 -61.1755 53.0547 54.239 178.3242 -67.4456 178.4576 -58.9632 56.3484 -63.6583 58.921 174.2326 57.0875 179.6667 -65.0217 -64.7605 58.1795 173.1473 177.1008 -59.9592 55.0087 56.101 179.041 -65.9911 42.1527 162.774 -75.8126 162.4727 -76.906 44.5074 -77.3991 43.2222 164.6356 67.3647 -55.3423 -171.227 -114.003 123.29 7.4053 -7.5085 174.2062 173.9242 -4.361 -0.3044 179.9728 179.9082 0.1854 -135.3041 -13.9431 104.1098 101.2087 -137.4303 -19.3774 -14.4864 106.8747 -135.0724 176.1951 -65.7351 57.7714 54.5177 172.5876 -63.906 -62.1441 55.9257 179.4322 173.5719 -68.1468 54.5572 51.7421 170.0234 -67.2726 -65.251 53.0303 175.7342 -50.1865 127.6491 127.998 -54.1664 178.7836 -0.3322 0.955 -178.1608 -178.4962 0.3341 -0.7166 178.1137 -0.3721 179.9559 178.748 -0.924 -0.0966 179.7431 -178.9427 0.8969 179.8402 -0.4442 -0.4844 179.2312 -179.6038 0.6805 0.5547 -179.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11183 LenP2D= 35303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00235 0.00298 0.00400 0.00432 0.00443 0.00564 0.00609 0.00628 0.00851 0.01031 0.01583 0.01677 0.01709 0.01975 0.02082 0.02088 0.02098 0.02103 0.02108 0.02111 0.03448 0.03674 0.03904 0.04511 0.04735 0.04769 0.04912 0.04920 0.05020 0.05154 0.05228 0.05275 0.05521 0.05793 0.05929 0.05940 0.05957 0.06810 0.08667 0.08821 0.09027 0.09161 0.10116 0.12467 0.12474 0.12497 0.12740 0.15125 0.15493 0.15526 0.15755 0.15944 0.15968 0.15989 0.16000 0.16001 0.16005 0.16038 0.16055 0.16110 0.16147 0.16393 0.16657 0.21737 0.21968 0.22041 0.22718 0.23165 0.23903 0.24111 0.24541 0.24888 0.24993 0.25001 0.25254 0.25603 0.27601 0.28516 0.29560 0.29876 0.30601 0.30961 0.31181 0.31387 0.31618 0.31827 0.31947 0.32020 0.32095 0.32167 0.32280 0.32666 0.32951 0.32995 0.33124 0.33184 0.33378 0.33466 0.33690 0.33741 0.33818 0.33839 0.33916 0.34234 0.34496 0.34595 0.34686 0.41392 0.41793 0.44278 0.44673 0.45432 0.45520 0.45686 0.46775 0.53347 0.68433 0.94689 0.97231 RFO step: Lambda=-2.95538024D-08. 1 2 0.00050659 0.00000013 0.00000011 0.00000006 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 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.41406 2.43282 2.43425 2.91736 2.93646 2.94002 2.90316 2.77436 2.62923 1.92697 2.82372 2.94063 2.08648 2.07509 2.89657 2.08803 2.08453 2.89713 2.08763 2.08157 2.07983 2.07741 2.07853 2.08776 2.08257 2.08682 2.08411 2.08208 2.08695 2.08356 2.08214 2.83300 2.68258 2.68609 2.65814 2.06725 2.65979 2.07129 2.66548 2.06545 2.66528 2.06544 1.89554 1.89155 1.92555 1.90231 1.93162 1.91656 2.07904 2.08760 2.11619 2.18094 2.05133 2.05092 2.00380 1.86150 1.85214 1.94675 1.88631 1.90988 2.01338 1.84988 1.84727 1.93567 1.92133 1.89033 2.01035 1.85004 1.84481 1.93878 1.92284 1.89090 1.90479 1.90394 1.90829 1.94342 1.89891 1.90423 1.92117 1.88337 1.89515 1.92404 1.94734 1.89125 1.88004 1.96758 1.97753 1.86522 1.86337 1.90362 1.87624 1.96905 1.97937 1.86704 1.86486 1.90084 2.08264 2.13822 2.06225 2.04487 2.15016 2.08797 2.10482 2.06916 2.10918 2.10180 2.12194 2.05872 2.06683 2.12960 2.08675 2.06842 2.12972 2.08501 2.07563 2.07120 2.13634 -1.09217 1.07361 3.10877 3.12669 -0.99071 1.04445 1.02777 -3.08963 -1.05446 -3.14055 -0.99147 1.01384 -1.08305 1.06603 3.07134 1.02642 -3.10769 -1.10238 -1.06374 1.08748 3.09242 -3.12376 -0.97254 1.03240 1.04076 -3.09120 -1.08626 0.55343 2.68030 -1.52176 2.65182 -1.50450 0.57663 -1.53038 0.59648 2.67762 1.27259 -0.82780 -2.87422 -1.89689 2.28591 0.23948 -0.09581 3.05796 3.07415 -0.05527 -0.00380 -3.13833 3.13977 0.00524 -2.58810 -0.51243 1.58984 1.57517 -2.63235 -0.53008 -0.52502 1.55065 -2.63027 -3.03870 -0.98521 1.18746 1.14157 -3.08813 -0.91546 -0.95017 1.10333 -3.00720 -3.04373 -0.98959 1.18199 1.13610 -3.09294 -0.92136 -0.95934 1.09480 -3.01681 -0.25621 2.86468 2.87279 -0.28950 3.14088 0.00661 0.01921 -3.11506 -3.13708 -0.03736 -0.01668 3.08305 -0.00602 3.13729 3.12808 -0.01180 0.00111 3.13403 -3.10011 0.03282 3.13882 -0.01011 -0.00445 3.12981 -3.13636 0.01255 0.01367 -3.12060 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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-0.00022 -0.00031 -0.00021 -0.00032 -0.00035 -0.00031 -0.00040 -0.00074 -0.00070 -0.00079 0.00002 -0.00011 0.00042 0.00029 -0.00010 -0.00011 0.00003 0.00002 0.00028 0.00022 0.00041 0.00025 0.00018 0.00038 0.00031 0.00024 0.00044 -0.00025 -0.00023 -0.00027 -0.00021 -0.00018 -0.00023 -0.00032 -0.00030 -0.00034 -0.00033 -0.00031 -0.00030 -0.00023 -0.00020 -0.00020 -0.00032 -0.00030 -0.00029 -0.00020 -0.00012 -0.00007 0.00001 0.00011 0.00009 0.00004 0.00002 -0.00015 -0.00023 -0.00007 -0.00015 0.00004 0.00002 0.00006 0.00004 0.00002 0.00002 0.00010 0.00010 -0.00011 -0.00010 -0.00009 -0.00007 0.00008 0.00007 0.00007 0.00006 0.00001 0.00003 0.00003 0.00000 -0.00007 0.00004 0.00000 0.00003 0.00003 0.00001 -0.00014 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00013 0.00003 -0.00017 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00009 -0.00006 0.00005 0.00004 -0.00012 0.00001 -0.00007 -0.00002 0.00000 0.00008 -0.00002 0.00003 0.00007 -0.00014 -0.00002 0.00002 -0.00001 0.00008 0.00004 0.00006 0.00000 0.00001 -0.00003 -0.00009 -0.00009 -0.00003 -0.00012 0.00000 0.00008 0.00017 -0.00002 -0.00009 0.00011 0.00008 -0.00004 -0.00003 -0.00003 -0.00001 0.00008 0.00002 -0.00006 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00008 -0.00001 -0.00001 -0.00010 -0.00003 -0.00003 -0.00024 -0.00017 -0.00017 -0.00027 -0.00022 -0.00020 -0.00026 -0.00021 -0.00019 -0.00029 -0.00024 -0.00022 0.00019 0.00016 0.00017 0.00022 0.00019 0.00020 0.00038 0.00035 0.00036 0.00001 0.00008 0.00002 -0.00008 -0.00001 -0.00007 -0.00012 -0.00004 -0.00011 -0.00045 -0.00037 -0.00049 -0.00045 -0.00037 -0.00049 0.00013 -0.00008 0.00013 -0.00008 -0.00014 -0.00016 0.00013 0.00010 0.00018 0.00009 0.00035 0.00017 0.00007 0.00034 0.00021 0.00012 0.00038 -0.00049 -0.00046 -0.00049 -0.00048 -0.00045 -0.00047 -0.00055 -0.00052 -0.00055 -0.00057 -0.00056 -0.00052 -0.00044 -0.00044 -0.00040 -0.00055 -0.00054 -0.00050 -0.00034 -0.00028 -0.00012 -0.00006 0.00007 0.00004 0.00001 -0.00002 -0.00012 -0.00017 -0.00006 -0.00011 0.00006 0.00003 0.00009 0.00007 0.00003 0.00004 0.00008 0.00009 -0.00011 -0.00009 -0.00009 -0.00006 0.00007 0.00004 0.00006 0.00003 2.41407 2.43286 2.43428 2.91736 2.93639 2.94006 2.90316 2.77440 2.62926 1.92697 2.82358 2.94066 2.08650 2.07509 2.89655 2.08803 2.08457 2.89715 2.08760 2.08160 2.07976 2.07746 2.07854 2.08778 2.08253 2.08682 2.08411 2.08208 2.08695 2.08355 2.08215 2.83297 2.68257 2.68612 2.65812 2.06725 2.65975 2.07129 2.66549 2.06546 2.66529 2.06545 1.89549 1.89157 1.92567 1.90235 1.93145 1.91660 2.07905 2.08762 2.11616 2.18093 2.05133 2.05092 2.00388 1.86143 1.85219 1.94679 1.88619 1.90988 2.01331 1.84986 1.84727 1.93576 1.92131 1.89035 2.01042 1.84990 1.84479 1.93880 1.92284 1.89098 1.90483 1.90400 1.90829 1.94343 1.89889 1.90415 1.92108 1.88334 1.89502 1.92404 1.94742 1.89141 1.88002 1.96749 1.97763 1.86530 1.86333 1.90359 1.87621 1.96904 1.97945 1.86706 1.86480 1.90082 2.08262 2.13822 2.06228 2.04490 2.15015 2.08796 2.10481 2.06916 2.10919 2.10181 2.12189 2.05875 2.06686 2.12959 2.08673 2.06843 2.12975 2.08498 2.07565 2.07121 2.13630 -1.09225 1.07360 3.10876 3.12659 -0.99075 1.04442 1.02754 -3.08980 -1.05464 -3.14082 -0.99169 1.01364 -1.08331 1.06582 3.07115 1.02612 -3.10793 -1.10260 -1.06355 1.08764 3.09259 -3.12354 -0.97235 1.03260 1.04115 -3.09085 -1.08590 0.55344 2.68038 -1.52174 2.65173 -1.50451 0.57656 -1.53050 0.59644 2.67750 1.27214 -0.82817 -2.87471 -1.89734 2.28553 0.23899 -0.09567 3.05789 3.07428 -0.05535 -0.00394 -3.13849 3.13990 0.00534 -2.58791 -0.51235 1.59019 1.57534 -2.63228 -0.52975 -0.52480 1.55076 -2.62989 -3.03919 -0.98567 1.18697 1.14109 -3.08857 -0.91594 -0.95072 1.10280 -3.00774 -3.04429 -0.99015 1.18147 1.13566 -3.09338 -0.92176 -0.95989 1.09426 -3.01731 -0.25654 2.86441 2.87268 -0.28956 3.14094 0.00665 0.01922 -3.11508 -3.13720 -0.03753 -0.01674 3.08294 -0.00596 3.13733 3.12817 -0.01173 0.00114 3.13407 -3.10003 0.03291 3.13871 -0.01020 -0.00453 3.12974 -3.13629 0.01260 0.01373 -3.12057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.002001 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306447e-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 R38 R39 R40 R41 R42 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 14 6 6 7 8 9 10 11 14 38 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 18 39 19 40 20 41 20 42 1.2775 1.2874 1.2881 1.5438 1.5539 1.5558 1.5363 1.4681 1.3913 1.0197 1.4942 1.5561 1.1041 1.0981 1.5328 1.1049 1.1031 1.5331 1.1047 1.1015 1.1006 1.0993 1.0999 1.1048 1.102 1.1043 1.1029 1.1018 1.1044 1.1026 1.1018 1.4992 1.4196 1.4214 1.4066 1.0939 1.4075 1.0961 1.4105 1.093 1.4104 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 7 8 8 9 11 11 14 2 2 3 4 4 4 11 11 21 4 4 4 12 12 23 4 4 4 13 13 25 4 4 4 27 27 28 5 5 5 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 5 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 14 38 38 3 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 108.6066 108.3779 110.3258 108.9944 110.6738 109.8109 119.1205 119.6107 121.249 124.9585 117.5325 117.5089 114.8091 106.6559 106.1196 111.5404 108.0774 109.4278 115.358 105.9902 105.8408 110.9059 110.0841 108.3077 115.1847 105.9997 105.7 111.084 110.1708 108.3406 109.1366 109.0878 109.3369 111.3498 108.7998 109.1045 110.0752 107.9092 108.5838 110.2393 111.5742 108.3604 107.7186 112.7338 113.3039 106.8692 106.7631 109.0693 107.5006 112.8182 113.4096 106.9732 106.8489 108.9101 119.3267 122.5112 118.1582 117.1624 123.1954 119.6317 120.5975 118.554 120.8471 120.4242 121.5782 117.9558 118.4205 122.0173 119.5621 118.5116 122.024 119.4625 118.9247 118.6708 122.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 14 14 14 38 38 38 11 11 38 38 2 2 3 3 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 5 5 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 7 30 31 7 30 31 1 15 1 15 18 19 18 19 5 30 31 5 30 31 5 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 6 19 6 19 6 18 6 -62.5769 61.5133 178.1197 179.1462 -56.7636 59.8428 58.8871 -177.0227 -60.4163 -179.9402 -56.8071 58.0888 -62.0541 61.079 175.9748 58.8093 -178.0576 -63.1617 -60.9481 62.308 177.1824 -178.9783 -55.7222 59.1522 59.6314 -177.1126 -62.2382 31.7092 153.5696 -87.1902 151.9379 -86.2017 33.0385 -87.6846 34.1758 153.416 72.914 -47.4292 -164.6808 -108.6839 130.9728 13.7212 -5.4894 175.2084 176.1357 -3.1666 -0.2178 -179.813 179.8956 0.3004 -148.2871 -29.3603 91.0908 90.2505 -150.8227 -30.3716 -30.0812 88.8456 -150.7033 -174.1048 -56.4483 68.0362 65.4069 -176.9366 -52.4521 -54.4407 63.2159 -172.2996 -174.3927 -56.6991 67.7233 65.0939 -177.2125 -52.7902 -54.9663 62.7273 -172.8503 -14.6797 164.1343 164.599 -16.587 179.9589 0.3786 1.1007 -178.4796 -179.7417 -2.1405 -0.9557 176.6455 -0.3449 179.7536 179.2257 -0.6759 0.0635 179.567 -177.623 1.8805 179.8412 -0.5794 -0.2547 179.3247 -179.7003 0.7193 0.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 258.16809999999987 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9.556505 4.154433 3.666655 4.767915 5.576678 2.525234 2.442996 4.048922 3.771430 5.095352 5.841585 6.243047 6.073799 5.274732 4.572019 0.000000 4.030229 10.096605 10.787353 2.884889 5.219912 9.832042 3.443016 4.312701 2.208421 2.754517 4.684915 4.781425 1.102574 4.930591 6.077889 6.170810 7.325509 7.452527 8.440598 8.468170 3.995948 2.879763 4.760787 4.977355 3.122271 2.572335 2.503434 2.575355 3.845653 4.717387 5.564680 5.873800 4.712091 4.648969 1.773759 0.000000 4.073616 9.589243 10.059222 2.976144 4.601757 9.214697 2.840348 4.360460 2.215095 3.583106 4.262585 5.229708 1.101823 4.546247 5.573342 5.834678 6.636020 7.042719 7.725389 7.874883 2.987085 2.159572 4.421421 5.029026 2.536333 3.113174 3.301463 3.824778 4.608526 4.711098 5.025462 6.220182 5.502282 5.088472 1.771730 1.793629 0.000000 3.227995 7.332332 6.704737 4.590804 1.019706 6.365843 3.167474 5.135026 5.661797 5.039214 2.162085 6.620008 5.875914 2.108925 2.666679 4.042320 2.630055 5.029134 3.976114 4.972775 3.401392 3.263598 5.157119 4.666675 5.719324 6.605355 4.651227 6.116208 5.037323 2.908139 2.339876 7.067062 6.909395 7.277387 6.882298 6.087197 5.262204 0.000000 2.500804 4.854569 5.780833 6.052583 4.014343 4.678740 5.206349 7.365418 6.650925 5.556755 4.997513 8.472461 5.899242 2.653188 2.167117 1.093941 3.438114 2.180211 3.929758 3.422645 5.968175 4.351745 7.824498 7.205419 7.257833 7.435797 4.491433 6.243506 5.896168 4.994267 5.973715 9.317225 8.289698 8.940406 6.775280 5.425897 5.324479 4.544685 0.000000 4.080757 5.758568 4.807863 6.496552 2.691878 4.648482 5.114671 7.119846 7.554983 6.674851 4.054585 8.560285 7.545722 2.834671 2.203076 3.459787 1.096080 3.933653 2.151485 3.406308 5.422195 4.973430 7.214485 6.563009 7.691486 8.499537 6.084607 7.739890 6.599149 4.491009 4.260216 8.999379 8.731720 9.263694 8.548597 7.603668 6.842118 2.072954 4.355948 0.000000 4.933731 2.427216 3.973560 8.505066 5.887481 2.696228 7.492208 9.773389 9.066459 8.091226 7.140448 10.956959 8.228469 4.682077 3.457385 2.191679 3.931068 1.092992 3.450500 2.169192 8.106494 6.651509 10.141025 9.547707 9.571099 9.906803 7.034957 8.789879 8.376331 7.234620 7.974422 11.762437 10.806332 11.436194 9.014370 7.815826 7.516157 6.065988 2.547079 5.025831 0.000000 5.860771 3.966128 2.416358 8.785467 5.047670 2.689071 7.389701 9.549830 9.705708 8.856338 6.480998 10.983944 9.435406 4.756654 3.458290 3.928609 2.192531 3.449743 1.092982 2.168016 7.674514 7.034370 9.638451 9.035642 9.860921 10.684191 8.105999 9.867620 8.847573 6.863299 6.754438 11.472593 11.108331 11.647784 10.369091 9.415876 8.615782 4.494348 5.022272 2.501452 4.331969 0.000000 1.0552848 0.1039032 0.0992513 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= 230 230 230 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11073 LenP2D= 34894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -934.591257091328 -934.411025067519 0.180232023809 -934.870911399257 -0.459886331738 -934.880002977788 -0.009091578530 -935.060628913886 -0.180625936099 -935.075941785449 -0.015312871563 -935.083990782065 -0.008048996616 -935.087858456697 -0.003867674632 -935.088551112890 -0.000692656193 -935.088568806162 -0.000017693273 -935.088303614919 0.000265191244 -935.088306015279 -0.000002400360 -935.088304018833 0.000001996445 -935.088306331619 -0.000002312786 -935.088306890766 -0.000000559146 -935.088306917710 -0.000000026945 -935.088306919406 -0.000000001695 -935.088306919530 -0.000000000125 -935.088306919547 -0.000000000016 -935.088306920 19 9.314033479309e+02 -5.258850694078e+03 1.843474557300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. -8.10683729e+00 1.35489674e+00 1.05361443e+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 35 36 37 38 39 40 41 42 8 8 8 7 7 7 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 1 1 1 1 1 1 1 -0.036575020 -0.047242984 -0.030500221 0.032582290 -0.086502065 0.033216720 0.054826607 0.075481576 -0.030762416 -0.001998330 0.004246996 0.005174571 -0.003762289 0.005942310 -0.000977738 -0.073338304 0.009394245 -0.002114169 0.013413096 -0.009897818 0.014004479 -0.003718693 0.016075369 0.004072356 -0.015006318 -0.005667199 0.006825243 0.012129498 -0.017393894 -0.020027641 0.002531391 0.006987849 -0.007496327 -0.012489135 0.000953990 -0.007755271 0.005633844 -0.013750883 0.000462293 0.031036423 0.048972257 0.033132084 -0.012613783 0.000845392 0.000731096 -0.001327260 -0.008674299 0.000599836 -0.000645668 0.007743561 -0.000216579 0.006925657 -0.013262399 0.005044235 0.012496344 0.009887589 -0.004395910 -0.007864435 0.001956147 -0.000637456 -0.005103475 -0.001913985 -0.006312870 -0.009002858 0.013377194 -0.007217622 0.004275057 -0.005998843 -0.004269560 0.000212369 -0.008342948 0.002659826 0.004039695 0.002521354 -0.006868100 0.011121385 0.003601190 0.002053733 -0.009928611 0.009538783 0.005226443 -0.003542705 0.003324395 0.005515746 -0.003914479 0.000629107 0.004908566 0.002953342 -0.000713817 0.008289132 0.003294232 -0.006856867 -0.003410282 0.002953708 0.000782368 0.001983051 0.002325157 -0.000420295 -0.001860446 -0.001339473 -0.000309969 0.001870394 -0.002183717 0.002865055 0.000301176 -0.000702667 0.000894820 -0.002220479 0.000368303 -0.000359096 0.002212548 0.005508946 -0.000614909 -0.000464403 -0.001178906 -0.000325678 0.000102084 -0.001345154 0.001971695 -0.000942153 -0.000060907 0.003530159 -0.001058590 -0.000985159 -0.003275453 0.001122619 0.086502065 0.017479742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.116539605183 -935.116551093846 -0.000011488663 -935.116551034254 0.000000059592 -935.116551142461 -0.000000108206 -935.116551153547 -0.000000011086 -935.116551158088 -0.000000004541 -935.116551158808 -0.000000000720 -935.116551158890 -0.000000000082 -935.116551158918 -0.000000000028 -935.116551159 9 9.306204679327e+02 -5.212766774988e+03 1.821040191769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.880177 -18.879994 -18.865951 -14.290519 -14.273815 -14.167342 -10.135213 -10.106854 -10.103245 -10.101779 -10.095006 -10.082548 -10.068744 -10.047955 -10.041008 -10.039304 -10.036715 -10.032105 -10.029138 -10.028730 -1.190460 -1.081797 -1.070894 -1.036331 -0.982630 -0.913267 -0.864762 -0.862774 -0.842178 -0.832359 -0.803219 -0.796078 -0.759443 -0.736673 -0.733024 -0.686027 -0.677260 -0.674593 -0.645234 -0.623564 -0.620587 -0.610235 -0.606362 -0.579030 -0.569739 -0.561711 -0.552229 -0.548650 -0.539070 -0.535712 -0.524688 -0.516388 -0.510687 -0.509002 -0.506086 -0.499299 -0.497547 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-0.11970 0.14507 -0.44565 1.10044 0.36384 0.07108 -0.77522 0.43252 -0.13399 -1.59235 -0.46064 -0.36057 -1.32488 -0.77361 1.21898 -0.23266 1.02569 0.02857 2.23423 -0.20112 2.44170 -1.26553 0.16979 -0.10216 0.00496 0.12293 -0.05809 -0.00480 0.05381 0.00240 -0.00723 -0.00163 -0.13606 -0.11394 -0.02181 0.00252 0.00552 0.04470 -0.00989 0.09571 -0.06156 -0.00163 0.00236 0.02374 0.01523 0.00101 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13249 0.85922 0.96676 0.87350 1.22061 1.11436 1.04958 0.37379 0.33645 0.36912 1.13278 0.85879 0.99476 0.93203 1.31702 0.92881 1.03384 0.41275 0.20953 0.35888 1.13278 0.85879 0.99446 0.93149 1.22306 1.03409 1.02313 0.36300 0.26766 0.35377 1.15952 0.83077 0.83092 0.79445 0.98855 0.98916 0.99015 0.17073 0.17179 0.16770 1.15914 0.83117 0.82115 0.71489 0.95099 1.02600 1.13635 0.15331 0.20787 0.40217 1.15966 0.83047 0.89537 0.64190 1.00020 0.94617 0.96354 0.17848 0.05211 0.29970 1.17439 0.81404 0.73817 0.64196 0.76981 0.94452 0.89613 0.04183 0.17650 0.14453 1.17439 0.81412 0.73812 0.62913 0.86617 0.77469 0.96571 0.04732 0.08043 0.21694 1.17440 0.81409 0.73891 0.62924 0.89917 0.85611 0.84900 0.12786 0.08184 0.13790 1.17428 0.81421 0.73644 0.73380 0.99998 0.91682 0.76038 0.23527 0.18239 0.07644 1.17427 0.81425 0.72769 0.66817 0.76971 0.93535 0.94253 0.04984 0.16202 0.16116 1.17417 0.81438 0.72094 0.71812 0.85799 0.94580 0.92987 0.11195 0.23202 0.19201 1.17417 0.81438 0.72140 0.71727 0.92138 0.86955 0.94229 0.18889 0.13212 0.21092 1.17454 0.81396 0.79211 0.24939 0.92243 0.81478 0.74962 0.05395 0.09766 0.14491 1.17435 0.81386 0.75310 0.48741 0.88601 0.92789 0.79299 -0.08279 -0.26512 0.21468 1.17439 0.81399 0.75481 0.58255 0.93428 0.93199 0.74030 0.07446 0.11351 0.20751 1.17437 0.81401 0.75014 0.57447 0.91974 0.92996 0.76403 0.05127 0.10148 0.23707 1.17438 0.81402 0.75608 0.58002 0.92328 0.95037 0.74065 0.07767 0.13609 0.19848 1.17438 0.81402 0.75601 0.56812 0.93656 0.93255 0.74538 0.12053 0.11611 0.20005 1.17445 0.81396 0.77385 0.36611 0.78129 0.95208 0.82415 -0.06707 -0.21375 0.19884 0.51294 0.22263 0.51006 0.17413 0.51245 0.22768 0.51541 0.21480 0.51250 0.22954 0.51337 0.22139 0.49894 0.16822 0.50968 0.22403 0.51008 0.23407 0.51014 0.22833 0.51364 0.22411 0.50255 0.22942 0.50849 0.23929 0.50966 0.24606 0.50266 0.23122 0.50814 0.23457 0.51000 0.24665 0.49133 0.17603 0.50791 0.20831 0.51594 0.26456 0.50365 0.19376 0.50373 0.19545 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 36 37 38 39 40 41 42 O O O N N N 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 H H H H H H H -0.295876 -0.179188 -0.182237 -0.093743 -0.403026 0.032410 -0.341882 -0.307023 -0.308520 -0.630011 -0.404987 -0.697259 -0.692363 0.186640 0.297616 -0.327792 -0.316539 -0.351045 -0.363712 0.396093 0.264428 0.315814 0.259870 0.269787 0.257958 0.265239 0.332838 0.266284 0.255851 0.261525 0.262242 0.268031 0.252214 0.244276 0.266124 0.257289 0.243347 0.332641 0.283776 0.219496 0.302591 0.300823 1.00000 -8.37224107e+00 1.41538849e+00 8.73226031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.2801 3.5976 2.2195 21.6959 -47.5307 -99.9881 -112.7157 -0.2091 -6.8093 -1.0188 39.2141 -13.2432 -25.9709 -0.2091 -6.8093 -1.0188 -662.8576 25.0579 8.0806 -7.5137 48.8833 7.1195 4.3196 0.9112 8.1253 13.8725 -10933.8503 -969.8597 -463.7576 311.4560 18.4915 279.7684 44.1740 123.0969 28.1823 -1977.2206 -1881.2987 -243.7183 -57.0005 23.5551 98.7916 0 -935.1165512 5.315E-9 1.163E-5 29.1547383,-9.8460231,-19.3087151,-0.1554325,-5.0625846,-0.7574613 C01 [X(C14H22N3O3)] -7.7607893 1.4903286 0.8729451 @ -0.000006686 0.000006146 -0.000009921 0.000001987 -0.000023131 0.000008706 0.000005834 0.000014421 0.000019633 0.000002193 0.000011550 0.000024726 -0.000011392 0.000005433 0.000004556 -0.000038181 0.000016049 -0.000045046 -0.000005297 -0.000001073 -0.000000216 0.000006022 -0.000005910 -0.000002112 -0.000010876 -0.000012383 0.000011452 0.000008420 0.000009956 0.000005266 -0.000023740 0.000025168 -0.000010367 0.000004093 -0.000002733 0.000002648 0.000001972 -0.000002357 -0.000003461 0.000010226 -0.000018504 0.000027369 -0.000015867 -0.000008749 -0.000013439 0.000009034 -0.000001780 -0.000004347 0.000025745 0.000005562 0.000004668 -0.000017240 0.000011405 0.000001001 -0.000021342 0.000002274 0.000001417 0.000045219 -0.000009874 0.000013137 -0.000005816 -0.000004241 0.000009467 0.000008421 0.000004711 -0.000002465 0.000006045 -0.000004397 0.000002789 0.000007925 0.000006362 -0.000005940 0.000007195 0.000000190 -0.000015774 -0.000003036 -0.000005128 -0.000008855 -0.000015834 0.000013678 -0.000008819 -0.000010184 -0.000006553 -0.000014516 0.000000470 0.000002548 -0.000004769 0.000003995 -0.000009462 -0.000006426 0.000018516 -0.000010767 0.000015099 -0.000000143 -0.000000141 0.000011291 0.000007587 -0.000001644 0.000001990 -0.000006901 -0.000000095 -0.000005140 0.000004740 -0.000001122 -0.000000767 -0.000002485 -0.000000251 0.000001029 0.000002674 -0.000010696 -0.000000655 0.000002732 0.000005574 -0.000001567 -0.000002204 0.000001850 -0.000000436 -0.000000221 -0.000001199 0.000001898 0.000001375 0.000000133 -0.000006873 0.000005026 -0.000000821 0.000003767 258.16809999999987 AuxInfo=1/0/N:12,13,10,8,9,16,17,18,19,11,7,15,20,14,5,6,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1,19.1,20.1/rA:42O1O1O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s4;s5s7;s8;s9;s1s5;s14;s15;s15;s16;s17;s6s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201943 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 1 1 AuxInfo=1/0/N:12,13,10,8,9,16,17,18,19,11,7,15,20,14,5,6,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1,19.1,20.1/rA:42O1O1O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s4;s5s7;s8;s9;s1s5;s14;s15;s15;s16;s17;s6s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28176.inp" -scrdir="/scratch/" chk=000201943-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 000201943 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 16 16 16 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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| 0.000296 0.000076 0.098701 0.026580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.9895630975 244 568 244 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 42 42 42 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 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:12,13,10,8,9,16,17,18,19,11,7,15,20,14,5,6,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1,19.1,20.1/rA:42O1O1O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s4;s5s7;s8;s9;s1s5;s14;s15;s15;s16;s17;s6s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.025114 0.000000 7.387613 2.284104 0.000000 3.755252 10.549272 10.664585 0.000000 2.304079 7.448429 7.111706 3.805933 0.000000 6.531341 1.287394 1.288149 9.954517 6.605046 0.000000 3.038426 9.370015 9.321701 1.543801 2.478966 8.688577 0.000000 4.945706 11.708675 11.605869 1.553907 4.513283 11.008274 2.515709 0.000000 4.684725 11.170751 11.444729 1.555789 4.934431 10.673915 2.513625 2.531564 0.000000 3.261086 10.267441 10.590790 1.536286 4.088117 9.779021 2.528076 2.541736 2.529975 0.000000 2.739082 8.848268 8.571961 2.611670 1.468131 8.046142 1.556113 3.081829 3.945484 3.069623 0.000000 6.057603 12.994228 13.001196 2.608493 5.944741 12.352688 3.926608 1.532798 3.090867 3.082207 4.510440 0.000000 4.406615 10.399107 10.920502 2.607841 5.116836 10.046093 3.059363 3.940219 1.533097 3.071311 4.509954 4.529526 0.000000 1.277464 6.476255 6.501180 4.248745 1.391326 5.792436 3.122275 5.262846 5.246313 4.123823 2.465623 6.564670 5.078711 0.000000 2.436805 5.022750 5.020128 5.711761 2.480302 4.294811 4.503259 6.735308 6.601052 5.573943 3.832083 8.060254 6.249134 1.499160 0.000000 2.855476 4.178904 4.800782 6.426017 3.734752 3.785739 5.375062 7.627415 7.134618 6.089715 4.951349 8.851153 6.507077 2.491121 1.419558 0.000000 3.718272 4.802050 4.174382 6.633842 2.954814 3.785071 5.290662 7.462952 7.592754 6.664907 4.405528 8.868306 7.373481 2.569294 1.421419 2.455781 0.000000 4.257582 2.773118 3.651205 7.811471 4.920711 2.502218 6.704078 8.999318 8.478340 7.494559 6.237065 10.247342 7.779377 3.798287 2.454893 1.406630 2.838526 0.000000 4.882036 3.648409 2.767544 7.985194 4.354688 2.498856 6.637051 8.860111 8.870991 7.972314 5.810672 10.262856 8.523258 3.850163 2.455146 2.836184 1.407501 2.472026 0.000000 5.068573 2.380886 2.381217 8.472908 5.139215 1.494248 7.218858 9.519882 9.235017 8.305125 6.568650 10.859202 8.673506 4.298345 2.800578 2.420069 2.421874 1.410511 1.410406 0.000000 4.000231 9.849936 9.659934 2.139981 3.007817 9.114121 1.104118 2.711605 2.667016 3.459592 2.214095 4.149840 3.325924 3.867809 5.101577 6.038930 5.705585 7.289153 7.014885 7.685227 0.000000 2.466072 8.619965 8.773449 2.128489 2.502759 8.040492 1.098092 3.447276 2.683211 2.713508 2.165122 4.720297 2.623500 2.685295 3.960443 4.620429 4.927661 5.944635 6.189005 6.591131 1.797618 0.000000 5.500569 11.973123 11.746622 2.140439 4.707344 11.219592 2.663436 1.104941 2.715255 3.465428 3.358882 2.186108 4.147400 5.628261 7.032027 7.998980 7.635510 9.327695 9.016829 9.753143 2.387351 3.648288 0.000000 4.725230 11.391192 11.164140 2.137099 4.086622 10.628429 2.671427 1.103085 3.461332 2.749970 2.621760 2.174284 4.728797 4.924430 6.373208 7.368814 6.991904 8.717051 8.399093 9.143947 3.015183 3.669795 1.789808 0.000000 5.333252 11.553670 11.675330 2.142049 5.152395 10.987628 2.708617 2.669678 1.104727 3.457111 4.170642 3.343702 2.188459 5.676446 6.980287 7.625972 7.828091 8.926766 9.102582 9.566591 2.390870 3.038922 2.383192 3.648188 0.000000 5.424792 12.079260 12.418108 2.135721 5.836255 11.617367 3.442779 2.693196 1.101523 2.724727 4.732284 2.650792 2.174480 6.112983 7.507681 7.995130 8.540609 9.359011 9.833163 10.170790 3.648289 3.681499 3.030619 3.698801 1.788740 0.000000 2.324552 9.255729 9.702511 2.163347 3.647042 8.830061 2.556736 3.441527 2.996362 1.100598 3.004693 4.161443 3.022416 3.356345 4.721348 5.090038 5.923715 6.486570 7.163870 7.375944 3.601768 2.324712 4.241078 3.549692 3.929479 3.413396 0.000000 4.137958 11.049922 11.515258 2.161769 5.163311 10.645230 3.432682 2.994633 2.564547 1.099317 4.149097 3.019206 3.037596 5.113644 6.520560 6.895749 7.676763 8.286281 8.951266 9.191946 4.239197 3.535583 3.923647 3.424165 3.603105 2.339607 1.816802 0.000000 3.495506 10.472536 10.671037 2.165413 4.118579 9.920868 2.993879 2.580515 3.439585 1.099908 3.010998 3.034815 4.151605 4.256599 5.705742 6.335180 6.688476 7.724015 8.018175 8.444382 3.932377 3.392807 3.622906 2.378188 4.242455 3.542436 1.789231 1.791588 0.000000 2.573105 9.041866 8.884094 2.682164 2.091296 8.298807 2.198075 3.092022 4.173014 2.599443 1.104793 4.294566 4.763907 2.651160 4.063449 5.063059 4.760955 6.384921 6.146393 6.816467 3.079143 2.704562 3.690045 2.457019 4.620326 4.772036 2.576411 3.680098 2.229437 0.000000 3.801822 9.507263 8.990643 3.142637 2.097896 8.603960 2.212953 3.093940 4.462435 3.830203 1.102046 4.538996 5.255369 3.354063 4.560507 5.805540 4.847780 7.010749 6.235746 7.164851 2.426992 3.050500 3.145746 2.462003 4.474100 5.197033 3.977397 4.861179 3.619975 1.789442 0.000000 6.852082 13.719742 13.584754 3.527023 6.490181 13.010657 4.658854 2.144585 4.095412 4.033211 5.023095 1.104300 5.577302 7.246937 8.727628 9.619032 9.416952 11.000248 10.823340 11.519672 4.770132 5.565817 2.527869 2.442208 4.171977 3.691416 5.104547 4.046982 3.775896 4.807733 4.825232 0.000000 5.899256 12.916710 13.046499 2.883670 6.132673 12.337783 4.294536 2.207339 3.474966 2.764371 4.748314 1.102865 4.716373 6.567382 8.061291 8.750005 8.960831 10.153284 10.337057 10.847894 4.758605 4.958963 3.120081 2.573620 4.014117 2.916858 3.857889 2.501980 2.558792 4.288588 4.933657 1.772745 0.000000 6.628930 13.520999 13.610474 2.978531 6.605640 12.925683 4.353923 2.213509 2.873649 3.588736 5.223144 1.101787 4.288322 7.181021 8.662996 9.379000 9.523006 10.773163 10.900426 11.440301 4.431957 5.035996 2.529796 3.112177 3.011335 2.183432 4.620080 3.294383 3.815431 5.130890 5.303690 1.770662 1.795616 0.000000 5.466138 11.178847 11.775874 3.525624 6.169347 10.884321 4.064547 4.672771 2.142032 4.019092 5.561484 5.045463 1.104368 6.133619 7.240147 7.418266 8.357192 8.634894 9.460373 9.556505 4.154433 3.666655 4.767915 5.576678 2.525235 2.442996 4.048922 3.771430 5.095352 5.841585 6.243047 6.073800 5.274732 4.572019 0.000000 4.030229 10.096604 10.787353 2.884889 5.219912 9.832042 3.443015 4.312701 2.208421 2.754516 4.684915 4.781425 1.102574 4.930590 6.077888 6.170810 7.325508 7.452527 8.440597 8.468169 3.995948 2.879763 4.760788 4.977355 3.122271 2.572335 2.503434 2.575355 3.845653 4.717388 5.564679 5.873800 4.712091 4.648969 1.773759 0.000000 4.073616 9.589243 10.059222 2.976144 4.601757 9.214697 2.840348 4.360460 2.215095 3.583105 4.262584 5.229708 1.101822 4.546246 5.573342 5.834678 6.636020 7.042718 7.725389 7.874882 2.987084 2.159571 4.421421 5.029025 2.536333 3.113174 3.301462 3.824778 4.608526 4.711098 5.025461 6.220182 5.502282 5.088472 1.771730 1.793629 0.000000 3.227994 7.332332 6.704738 4.590804 1.019706 6.365843 3.167474 5.135026 5.661796 5.039214 2.162085 6.620008 5.875913 2.108924 2.666679 4.042320 2.630055 5.029134 3.976115 4.972775 3.401392 3.263598 5.157119 4.666675 5.719324 6.605355 4.651226 6.116208 5.037322 2.908138 2.339875 7.067062 6.909394 7.277387 6.882299 6.087197 5.262203 0.000000 2.500803 4.854569 5.780833 6.052584 4.014343 4.678740 5.206349 7.365419 6.650925 5.556755 4.997514 8.472461 5.899242 2.653189 2.167118 1.093941 3.438114 2.180211 3.929758 3.422645 5.968176 4.351745 7.824499 7.205419 7.257833 7.435797 4.491432 6.243506 5.896168 4.994267 5.973715 9.317226 8.289698 8.940407 6.775281 5.425897 5.324479 4.544685 0.000000 4.080756 5.758569 4.807863 6.496552 2.691878 4.648482 5.114671 7.119846 7.554983 6.674850 4.054585 8.560285 7.545721 2.834672 2.203076 3.459788 1.096080 3.933654 2.151486 3.406308 5.422195 4.973430 7.214484 6.563009 7.691486 8.499537 6.084607 7.739890 6.599149 4.491009 4.260215 8.999379 8.731719 9.263694 8.548597 7.603668 6.842118 2.072953 4.355949 0.000000 4.933731 2.427216 3.973560 8.505066 5.887481 2.696228 7.492208 9.773389 9.066458 8.091226 7.140448 10.956959 8.228469 4.682077 3.457385 2.191679 3.931068 1.092991 3.450500 2.169193 8.106494 6.651509 10.141025 9.547707 9.571099 9.906803 7.034956 8.789879 8.376331 7.234620 7.974421 11.762437 10.806332 11.436194 9.014370 7.815825 7.516157 6.065988 2.547078 5.025831 0.000000 5.860770 3.966128 2.416358 8.785466 5.047669 2.689071 7.389701 9.549830 9.705707 8.856337 6.480998 10.983944 9.435405 4.756654 3.458290 3.928609 2.192530 3.449743 1.092982 2.168016 7.674514 7.034370 9.638451 9.035642 9.860921 10.684190 8.105998 9.867619 8.847573 6.863298 6.754438 11.472592 11.108330 11.647784 10.369091 9.415876 8.615782 4.494348 5.022272 2.501452 4.331969 0.000000 C14H22N3O3(1+) 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 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:12,13,10,8,9,16,17,18,19,11,7,15,20,14,5,6,4,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1,19.1,20.1/rA:42O1O1O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s4;s5s7;s8;s9;s1s5;s14;s15;s15;s16;s17;s6s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0552849 0.1039032 0.0992513 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= 13530 NPrTT= 68382 LenC2= 11073 LenP2D= 34894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -934.592799086778 -934.616316625791 -0.023517539013 -932.349084127266 2.267232498525 -934.845352284539 -2.496268157272 -935.003398465595 -0.158046181057 -934.631492794534 0.371905671061 -935.067154349976 -0.435661555442 -935.100323938113 -0.033169588137 -935.113420605501 -0.013096667387 -935.116617559123 -0.003196953622 -935.116737619612 -0.000120060489 -935.116748000043 -0.000010380431 -935.116641325070 0.000106674973 -935.116561789441 0.000079535630 -935.116651823643 -0.000090034202 -935.116655498612 -0.000003674969 -935.116655921417 -0.000000422805 -935.116656077951 -0.000000156534 -935.116656081598 -0.000000003646 -935.116656088691 -0.000000007094 -935.116656089134 -0.000000000442 -935.116656089172 -0.000000000038 -935.116656089226 -0.000000000055 -935.116656089 23 9.306199918195e+02 -5.212766163518e+03 1.821039952512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.71D+02 1.54D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 6.58D+02 5.87D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 9.82D-01 1.29D-01. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.55D-04 2.53D-03. 68 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.92D-08 3.09D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 7.75D-12 5.13D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.12D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.886 8.781 172.383 -9.250 17.510 117.866 424.292 5.820 399.031 -26.668 84.882 215.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4418.900S Wed Nov 8 11:08:03 2017 -18.88019 -18.88000 -18.86596 -14.29052 -14.27382 -14.16734 -10.13523 -10.10685 -10.10325 -10.10178 -10.09501 -10.08255 -10.06875 -10.04797 -10.04102 -10.03931 -10.03671 -10.03211 -10.02914 -10.02874 -1.19046 -1.08180 -1.07089 -1.03633 -0.98263 -0.91327 -0.86477 -0.86277 -0.84218 -0.83236 -0.80322 -0.79608 -0.75944 -0.73667 -0.73302 -0.68603 -0.67726 -0.67460 -0.64524 -0.62357 -0.62059 -0.61024 -0.60636 -0.57903 -0.56974 -0.56171 -0.55223 -0.54865 -0.53907 -0.53571 -0.52469 -0.51639 -0.51068 -0.50900 -0.50609 -0.49931 -0.49755 -0.49532 -0.49381 -0.48804 -0.47468 -0.47369 -0.47091 -0.46676 -0.45842 -0.45721 -0.43845 -0.42453 -0.36042 -0.35459 -0.35285 -0.34420 -0.33925 -0.33377 -0.31717 -0.22618 -0.17967 -0.15958 -0.12610 -0.10564 -0.08921 -0.08323 -0.08019 -0.07812 -0.06982 -0.06717 -0.06128 -0.04296 -0.03735 -0.02724 -0.01945 -0.01488 -0.00665 -0.00378 -0.00111 0.00963 0.01455 0.01518 0.02014 0.03216 0.03846 0.04528 0.04659 0.04941 0.05222 0.05523 0.06129 0.06351 0.06765 0.07128 0.07970 0.08840 0.09302 0.10309 0.11480 0.11793 0.12213 0.12762 0.13937 0.14597 0.14939 0.15107 0.15444 0.15855 0.16747 0.17890 0.18566 0.18793 0.19989 0.20156 0.20835 0.21574 0.22519 0.22808 0.23337 0.24411 0.24870 0.25382 0.26205 0.26740 0.27046 0.27687 0.28111 0.28970 0.29077 0.29731 0.30340 0.30721 0.31031 0.32038 0.34056 0.34691 0.34904 0.36331 0.37110 0.38678 0.40370 0.40957 0.42912 0.45492 0.46128 0.46488 0.48361 0.50363 0.50534 0.52372 0.54789 0.55524 0.57243 0.59240 0.60050 0.60318 0.60921 0.62752 0.64064 0.66015 0.67167 0.68690 0.71456 0.72331 0.75274 0.76230 0.76502 0.78440 0.79083 0.79468 0.80814 0.82429 0.83192 0.84064 0.85117 0.85610 0.87309 0.89975 0.91060 0.92922 0.93736 0.93788 0.94345 0.95617 0.98420 0.98546 0.99381 1.00425 1.01303 1.02817 1.05837 1.09630 1.10195 1.13861 1.14808 1.15663 1.17455 1.19269 1.21690 1.22992 1.24461 1.29005 1.34692 1.36761 1.43125 1.46965 1.60305 1.66861 22.16119 22.30345 22.37634 22.39541 22.40073 22.43512 22.45326 22.46848 22.47701 22.48367 22.48994 22.54389 22.60165 22.65778 31.26050 31.30932 31.36160 41.36987 41.44701 41.47581 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 36 37 38 39 40 41 42 O O O N N N 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 H H H H H H H -0.295846 -0.179175 -0.182228 -0.093866 -0.403042 0.032410 -0.341807 -0.306861 -0.308457 -0.630088 -0.404868 -0.697473 -0.692504 0.186528 0.297282 -0.327568 -0.316469 -0.351164 -0.363550 0.396072 0.264403 0.315838 0.259831 0.269790 0.257946 0.265234 0.332847 0.266327 0.255884 0.261497 0.262208 0.268078 0.252295 0.244307 0.266146 0.257317 0.243403 0.332623 0.283723 0.219540 0.302634 0.300802 1.00000 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 O O O N N N C C C C C C C C C C C C C C -0.295846 -0.179175 -0.182228 -0.093866 -0.070418 0.032410 0.238434 0.222760 0.214723 0.224970 0.118836 0.067206 0.074363 0.186528 0.297282 -0.043845 -0.096929 -0.048530 -0.062748 0.396072 1.00000 -7.84428686e+00 -9.90289242e-01 -8.36895723e-01 2.77886265e+02 8.78070390e+00 1.72383258e+02 -9.25046505e+00 1.75099125e+01 1.17865793e+02 -8.9683 0.0003 0.0005 0.0006 4.2198 12.0243 21.4602 27.3227 37.2382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2488 27.2670 37.0366 58.3969 62.0745 83.8948 96.4943 106.2504 121.7534 129.0277 184.0757 208.8785 225.0016 235.8050 245.9430 262.4175 272.4021 274.3941 299.6358 322.3323 360.3120 374.8557 380.9047 405.4851 429.5418 443.5707 474.5420 487.8234 499.6829 517.7920 530.6419 550.3205 623.9807 655.8348 669.6390 692.1018 700.1485 752.5542 768.0181 785.7642 792.9978 804.5830 830.6055 843.4241 852.1965 886.4782 902.8964 938.8159 987.2180 1001.3228 1011.3309 1012.9220 1023.5334 1026.4908 1037.7830 1070.7310 1082.8871 1091.6302 1112.2453 1117.2003 1126.6469 1148.4043 1169.7327 1186.5245 1189.9933 1199.9828 1213.8776 1258.1498 1286.1059 1292.6598 1302.3371 1311.8422 1322.1939 1349.7107 1367.1824 1373.6485 1377.4297 1395.3410 1403.2683 1409.8419 1411.9684 1420.9557 1438.9103 1449.8622 1458.7274 1463.7336 1468.2207 1469.6044 1480.3098 1482.5204 1485.5093 1491.6542 1492.1734 1497.5386 1505.0938 1562.3344 1605.3486 1610.3650 3008.9841 3009.6139 3018.3926 3022.3363 3025.5322 3028.6524 3038.5109 3086.4371 3091.2298 3095.5036 3097.5371 3099.9757 3119.5766 3123.0294 3134.6947 3137.5520 3139.4024 3149.9507 3168.0464 3185.6877 3189.1857 3576.0939 4.4522 5.6136 4.5476 4.7301 5.9180 2.5731 3.0807 4.5792 2.5545 3.1394 2.3350 3.4159 2.2158 1.8752 2.8282 1.3100 1.1922 4.3357 4.1863 2.7598 3.0733 2.4452 3.1508 2.7744 2.6177 4.1399 4.1244 7.2235 2.7640 3.3666 1.5256 2.7873 7.0156 5.2298 3.9459 4.0760 4.4570 1.9158 4.8693 4.8967 1.3052 1.2181 3.0107 1.4087 2.1960 1.5737 2.3267 2.9187 1.3779 3.5186 1.6637 1.7590 2.5570 3.0191 2.9166 1.9299 1.5911 3.1024 1.5435 1.6222 1.6533 3.0242 1.7041 1.4710 1.7628 1.7904 4.6380 1.4834 1.6406 1.1402 1.3231 1.2410 1.1474 1.2206 1.2670 6.0764 1.3094 1.2486 8.1366 4.2704 1.2025 1.1888 1.1527 1.2030 1.1014 1.1664 1.1376 1.4382 1.0620 1.0541 1.0557 1.0815 1.1781 1.7230 1.0577 5.8856 7.3939 6.2686 1.0376 1.0377 1.0602 1.0595 1.0366 1.0605 1.0641 1.1049 1.1016 1.1011 1.0979 1.0992 1.1028 1.1031 1.0903 1.1023 1.1044 1.1054 1.0899 1.0947 1.0967 1.0790 0.0012 0.0025 0.0037 0.0095 0.0134 0.0107 0.0169 0.0305 0.0223 0.0308 0.0466 0.0878 0.0661 0.0614 0.1008 0.0531 0.0521 0.1923 0.2214 0.1689 0.2351 0.2024 0.2693 0.2688 0.2846 0.4799 0.5472 1.0128 0.4066 0.5318 0.2531 0.4973 1.6094 1.3253 1.0425 1.1503 1.2873 0.6393 1.6922 1.7813 0.4836 0.4646 1.2238 0.5904 0.9396 0.7286 1.1176 1.5157 0.7912 2.0786 1.0025 1.0633 1.5783 1.8743 1.8507 1.3036 1.0993 2.1782 1.1250 1.1929 1.2364 2.3499 1.3738 1.2202 1.4708 1.5190 4.0266 1.3835 1.5989 1.1225 1.3222 1.2583 1.1819 1.3101 1.3953 6.7553 1.4638 1.4324 9.4400 5.0011 1.4125 1.4142 1.4062 1.4899 1.3809 1.4724 1.4448 1.8301 1.3711 1.3650 1.3726 1.4178 1.5455 2.2766 1.4116 8.4643 11.2270 9.5779 5.5349 5.5380 5.6910 5.7020 5.5906 5.7314 5.7882 6.2014 6.2021 6.2165 6.2066 6.2234 6.3229 6.3388 6.3125 6.3936 6.4131 6.4621 6.4451 6.5457 6.5722 8.1297 0.2624 0.0450 1.7928 2.2380 0.4826 1.9904 4.2435 8.8986 2.2217 9.1222 1.8528 1.0498 2.6289 0.1554 0.8530 0.0631 2.7240 0.6051 13.7468 0.0662 2.7143 2.2781 1.2138 0.9701 0.2289 8.5444 2.3078 12.2428 3.4861 27.7549 70.1925 3.4020 0.7898 8.7938 0.7614 42.5068 16.6333 1.4736 9.4168 74.5981 15.2992 11.0343 4.4132 9.2731 11.0964 39.4119 4.6611 17.6797 2.7743 9.3643 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