Gaussian 09 GINC-KIMIK2079 CBGUSER 000257449 EM64L-G09RevD.01 23-Feb-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 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5402.inp" -scrdir="/scratch/" chk=000257449.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 000257449 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 9 10 12 29 14 30 16 31 6 7 8 9 17 18 10 19 20 11 21 22 23 24 25 26 12 13 14 15 27 16 16 28 1.4434 1.4417 1.369 1.0025 1.3797 0.9976 1.3777 0.9895 1.5008 1.5015 1.5023 1.5357 1.1118 1.1113 1.5373 1.1114 1.1104 1.5061 1.1156 1.1161 1.1038 1.1041 1.1043 1.1038 1.4103 1.4008 1.4104 1.3984 1.0946 1.4068 1.3985 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 14 16 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 5 11 11 21 1 1 1 6 6 23 1 1 1 7 7 25 8 8 12 2 2 11 11 11 15 3 3 12 13 13 16 4 4 14 1 2 3 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 29 30 31 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 13 13 11 14 14 15 27 27 12 16 16 16 28 28 14 15 15 112.3047 110.5794 109.7828 111.5044 109.6766 110.859 110.1159 108.6862 108.2199 112.8803 110.0036 109.9574 107.0545 108.4419 113.003 108.4794 109.7165 109.7492 107.4136 110.2683 108.1587 113.1214 108.5337 110.1475 106.4248 110.6827 102.3457 108.8675 112.2639 111.8226 110.4249 110.6598 108.96 102.4289 111.7033 112.2165 110.4613 119.9316 121.4581 118.6017 117.9979 121.3917 120.6103 121.7309 118.5575 119.7085 116.3073 124.5427 119.1498 119.0253 120.2308 120.7439 114.9129 124.2055 120.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 29 29 30 30 31 31 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 8 8 13 13 8 8 12 12 2 2 11 11 11 11 27 27 3 3 12 12 13 13 28 28 1 1 1 1 1 1 2 2 3 3 4 4 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 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 10 10 10 12 12 14 14 16 16 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 23 24 7 25 26 11 14 12 16 14 15 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 12 13 12 13 12 13 2 14 2 14 15 27 15 27 3 16 3 16 16 28 16 28 4 15 4 15 4 14 4 14 -58.1226 -177.9368 65.1704 58.3851 -64.8056 178.18 -179.9162 0.1627 179.6424 -0.4974 179.697 -0.3383 -59.1722 -178.6117 63.0913 179.0165 59.577 -58.72 59.2942 -62.5709 178.4381 -178.4507 59.6842 -59.3068 -68.9031 172.5601 54.9399 169.5432 51.0064 -66.6139 57.7244 171.3967 -63.8438 176.0432 -70.2844 54.4751 -66.2954 47.3769 172.1364 -58.1594 63.4287 -171.8922 65.6958 -172.7161 -48.037 -176.5009 -54.9128 69.7663 135.0111 -46.0681 -106.6819 72.239 9.4642 -171.615 -1.1621 178.7596 179.8864 -0.1919 -178.8709 1.7724 0.0639 -179.2928 -0.0544 -179.9225 -179.9734 0.1584 0.0961 -179.916 179.4455 -0.5665 0.1149 -179.851 179.9714 0.0055 179.9064 -0.1309 -0.0815 179.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7234 LenP2D= 24056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.15D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00580 0.00680 0.00765 0.01211 0.01492 0.01761 0.01959 0.01962 0.01976 0.01986 0.01988 0.02032 0.02051 0.02092 0.02100 0.02105 0.02124 0.03097 0.04313 0.04801 0.05016 0.05079 0.05457 0.05580 0.06206 0.06268 0.06341 0.08446 0.08723 0.08878 0.09211 0.09951 0.10845 0.11627 0.11849 0.13096 0.13423 0.15079 0.15490 0.16004 0.16005 0.16087 0.16127 0.16547 0.18531 0.21673 0.22039 0.23361 0.23732 0.24554 0.24796 0.25026 0.25042 0.25264 0.27106 0.27612 0.29005 0.31569 0.31807 0.32025 0.32036 0.32368 0.32458 0.32468 0.32558 0.32624 0.33228 0.33239 0.33274 0.33366 0.34293 0.35391 0.38102 0.38274 0.41107 0.41686 0.43893 0.45038 0.45518 0.46829 0.47328 0.47876 0.48562 0.49538 0.49851 0.50968 RFO step: Lambda=-3.45510683D-07. 1 2 3 0.00160173 0.00000114 0.00000000 0.00000087 0.00000069 0.00000069 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 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 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 2.78544 2.78359 2.65099 1.87808 2.66248 1.87270 2.67720 1.86415 2.80882 2.80476 2.80271 2.90281 2.08895 2.11493 2.90572 2.11541 2.09214 2.87899 2.09590 2.10876 2.08355 2.10105 2.10090 2.08384 2.67631 2.67551 2.66886 2.67255 2.06843 2.66087 2.66498 2.07230 1.91230 1.89655 1.90881 1.94730 1.92310 1.96388 1.96349 1.91860 1.90148 1.93947 1.91525 1.90562 1.88303 1.91570 1.94902 1.90315 1.90211 1.90928 1.88404 1.96699 1.87294 1.96123 1.90321 1.90325 1.85170 1.94148 1.83999 1.91263 1.94178 1.91251 1.91424 1.94330 1.91383 1.84067 1.90881 1.94110 1.91516 2.09568 2.12753 2.05951 2.09876 2.07999 2.10443 2.12910 2.04714 2.10691 2.03988 2.14099 2.10231 2.07548 2.10247 2.10523 1.98909 2.19857 2.09552 -1.00542 -3.11222 1.11209 1.00751 -1.10735 3.11491 -3.12302 0.02163 -3.13965 0.00263 3.13659 -0.00719 -1.00735 -3.10662 1.10420 3.06923 0.96995 -1.10241 1.00661 -1.10483 3.09785 -3.06974 1.10201 -0.97850 -1.26027 2.92749 0.89855 2.83819 0.74276 -1.28618 1.01249 3.05829 -1.10509 3.10341 -1.13398 0.98582 -1.11928 0.92653 3.04633 -1.01520 1.10259 -3.06257 1.12429 -3.04110 -0.92308 -3.10270 -0.98491 1.13312 2.66065 -0.51432 -1.54464 1.56357 0.47005 -2.70492 -0.02419 3.11430 -3.13369 0.00480 -3.11308 0.03743 -0.00420 -3.13687 -0.00625 3.13467 3.13841 -0.00385 0.00255 -3.14025 3.13493 -0.00788 -0.00064 -3.14019 -3.14152 0.00211 -3.14073 -0.00144 0.00208 3.14137 -0.00011 -0.00010 0.00010 0.00001 0.00010 -0.00001 0.00006 0.00001 0.00013 0.00012 0.00017 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00005 -0.00003 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -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 -0.00013 -0.00013 -0.00007 -0.00006 -0.00005 -0.00007 -0.00003 -0.00001 0.00014 0.00001 0.00009 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00002 0.00009 -0.00004 0.00000 0.00005 -0.00001 0.00007 0.00001 0.00003 -0.00001 -0.00006 -0.00006 0.00010 -0.00018 -0.00013 -0.00037 -0.00003 -0.00003 -0.00007 0.00000 0.00006 0.00006 -0.00008 -0.00013 -0.00010 0.00015 0.00006 0.00011 -0.00011 -0.00011 0.00002 0.00002 0.00013 0.00007 0.00008 0.00000 0.00011 0.00001 -0.00013 -0.00006 0.00004 0.00013 -0.00001 0.00000 -0.00008 -0.00008 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00009 -0.00008 0.00000 -0.00003 0.00003 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00015 0.00009 0.00011 -0.00003 -0.00014 -0.00011 -0.00006 -0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00015 -0.00012 -0.00014 0.00058 0.00061 0.00059 0.00026 0.00022 0.00022 -0.00034 -0.00038 -0.00038 -0.00119 -0.00107 -0.00109 -0.00054 -0.00042 -0.00044 -0.00001 0.00005 -0.00011 -0.00006 0.00000 -0.00016 0.00005 0.00011 -0.00005 -0.00025 -0.00006 -0.00021 -0.00036 -0.00018 -0.00033 -0.00011 0.00008 -0.00007 0.00028 0.00033 0.00008 0.00014 0.00024 0.00030 0.00010 0.00008 0.00005 0.00002 -0.00010 -0.00003 -0.00004 0.00003 0.00006 0.00001 0.00008 0.00003 0.00000 0.00011 -0.00007 0.00004 -0.00012 -0.00012 -0.00007 -0.00007 0.00006 0.00006 -0.00005 -0.00005 -0.00030 -0.00024 0.00017 0.00005 0.00018 0.00002 0.00006 0.00000 0.00040 0.00059 0.00054 0.00008 -0.00004 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00010 0.00004 0.00002 -0.00006 -0.00005 -0.00011 0.00004 -0.00005 0.00000 -0.00007 -0.00002 -0.00008 -0.00011 -0.00015 -0.00021 -0.00055 -0.00007 -0.00005 -0.00009 0.00022 -0.00034 -0.00006 0.00008 0.00020 0.00010 -0.00013 0.00008 -0.00004 -0.00016 0.00015 0.00007 -0.00005 -0.00013 0.00017 -0.00004 -0.00001 0.00012 0.00010 0.00004 -0.00004 -0.00006 -0.00017 0.00032 -0.00012 0.00022 -0.00030 0.00008 -0.00018 -0.00010 0.00011 -0.00004 0.00001 0.00003 -0.00004 0.00007 0.00006 -0.00013 0.00004 -0.00016 0.00012 -0.00004 -0.00001 0.00005 -0.00017 0.00024 -0.00007 -0.00003 -0.00011 0.00001 -0.00038 -0.00013 0.00003 -0.00010 -0.00022 0.00013 0.00026 -0.00043 -0.00013 -0.00038 -0.00038 -0.00056 0.00017 0.00017 -0.00001 -0.00002 0.00005 -0.00011 -0.00058 -0.00051 -0.00067 -0.00052 -0.00074 -0.00062 0.00032 0.00010 0.00021 0.00069 0.00087 0.00059 0.00086 0.00104 0.00077 0.00111 0.00129 0.00102 0.00019 0.00004 -0.00034 0.00006 -0.00009 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-0.00013 0.00025 -0.00012 0.00012 -0.00002 0.00012 -0.00041 -0.00027 -0.00008 -0.00017 -0.00026 0.00010 0.00027 -0.00046 -0.00015 -0.00053 -0.00050 -0.00070 0.00075 0.00078 0.00058 0.00024 0.00026 0.00012 -0.00092 -0.00089 -0.00104 -0.00171 -0.00181 -0.00172 -0.00022 -0.00032 -0.00023 0.00068 0.00092 0.00048 0.00081 0.00104 0.00061 0.00117 0.00141 0.00097 -0.00006 -0.00003 -0.00055 -0.00030 -0.00027 -0.00079 0.00001 0.00005 -0.00048 0.00249 0.00153 0.00239 0.00143 0.00260 0.00164 -0.00063 -0.00053 0.00029 0.00038 0.00066 0.00044 -0.00028 -0.00050 0.00005 -0.00012 -0.00005 -0.00021 0.00001 -0.00005 0.00023 0.00017 0.00004 -0.00025 0.00021 -0.00007 -0.00015 0.00017 -0.00009 0.00023 2.78500 2.78322 2.65109 1.87807 2.66260 1.87265 2.67723 1.86414 2.80935 2.80536 2.80334 2.90290 2.08888 2.11494 2.90578 2.11542 2.09208 2.87892 2.09590 2.10871 2.08352 2.10118 2.10099 2.08385 2.67633 2.67541 2.66875 2.67265 2.06838 2.66094 2.66492 2.07231 1.91221 1.89638 1.90860 1.94719 1.92236 1.96369 1.96307 1.91848 1.90167 1.93906 1.91519 1.90576 1.88329 1.91572 1.94876 1.90313 1.90222 1.90918 1.88430 1.96695 1.87278 1.96112 1.90339 1.90333 1.85176 1.94168 1.84009 1.91279 1.94176 1.91232 1.91401 1.94365 1.91384 1.84088 1.90851 1.94110 1.91490 2.09556 2.12765 2.05948 2.09880 2.08000 2.10438 2.12916 2.04730 2.10670 2.03992 2.14080 2.10246 2.07548 2.10248 2.10523 1.98896 2.19882 2.09541 -1.00530 -3.11224 1.11221 1.00710 -1.10762 3.11483 -3.12319 0.02137 -3.13955 0.00290 3.13613 -0.00734 -1.00788 -3.10712 1.10349 3.06998 0.97074 -1.10183 1.00685 -1.10456 3.09797 -3.07066 1.10111 -0.97954 -1.26198 2.92569 0.89683 2.83796 0.74244 -1.28641 1.01317 3.05921 -1.10461 3.10421 -1.13293 0.98644 -1.11811 0.92793 3.04730 -1.01526 1.10256 -3.06312 1.12399 -3.04137 -0.92387 -3.10268 -0.98486 1.13264 2.66314 -0.51279 -1.54226 1.56501 0.47265 -2.70327 -0.02482 3.11376 -3.13341 0.00518 -3.11243 0.03787 -0.00448 -3.13737 -0.00620 3.13455 3.13837 -0.00407 0.00256 -3.14030 3.13516 -0.00771 -0.00061 -3.14044 -3.14131 0.00204 -3.14088 -0.00127 0.00199 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000032 0.005460 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.794874e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 9 10 12 29 14 30 16 31 6 7 8 9 17 18 10 19 20 11 21 22 23 24 25 26 12 13 14 15 27 16 16 28 1.474 1.473 1.4028 0.9938 1.4089 0.991 1.4167 0.9865 1.4864 1.4842 1.4831 1.5361 1.1054 1.1192 1.5376 1.1194 1.1071 1.5235 1.1091 1.1159 1.1026 1.1118 1.1117 1.1027 1.4162 1.4158 1.4123 1.4143 1.0946 1.4081 1.4102 1.0966 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 14 16 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 5 11 11 21 1 1 1 6 6 23 1 1 1 7 7 25 8 8 12 2 2 11 11 11 15 3 3 12 13 13 16 4 4 14 1 2 3 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 29 30 31 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 13 13 11 14 14 15 27 27 12 16 16 16 28 28 14 15 15 109.5666 108.6644 109.3669 111.5721 110.1854 112.5223 112.4997 109.9279 108.9467 111.1232 109.7356 109.1841 107.8899 109.7618 111.6707 109.0424 108.9829 109.3935 107.9474 112.7001 107.3114 112.3702 109.0459 109.0482 106.0947 111.2388 105.4235 109.5858 111.2559 109.5786 109.678 111.3427 109.6545 105.4624 109.367 111.2167 109.7304 120.0736 121.8987 118.0012 120.2502 119.1744 120.5751 121.9884 117.2924 120.7172 116.8766 122.6697 120.4538 118.9162 120.4627 120.6211 113.9665 125.9687 120.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 10 10 10 9 9 9 29 29 30 30 31 31 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 8 8 13 13 8 8 12 12 2 2 11 11 11 11 27 27 3 3 12 12 13 13 28 1 1 1 1 1 1 2 2 3 3 4 4 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 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 10 10 10 12 12 14 14 16 16 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 23 24 7 25 26 11 14 12 16 14 15 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 12 13 12 13 12 13 2 14 2 14 15 27 15 27 3 16 3 16 16 28 16 28 4 15 4 15 4 14 4 -57.6061 -178.3171 63.7182 57.7261 -63.4465 178.4712 -178.9359 1.2394 -179.8886 0.151 179.7134 -0.4117 -57.7167 -177.9963 63.2658 175.8538 55.5742 -63.1637 57.6747 -63.3019 177.4938 -175.8831 63.1403 -56.0639 -72.2082 167.733 51.483 162.6161 42.5573 -73.6927 58.0113 175.2272 -63.3172 177.8121 -64.972 56.4836 -64.1298 53.0862 174.5417 -58.1667 63.1737 -175.4724 64.4172 -174.2424 -52.8885 -177.7714 -56.431 64.9229 152.444 -29.4683 -88.5016 89.5862 26.932 -154.9802 -1.3861 178.4361 -179.5475 0.2747 -178.3664 2.1446 -0.2406 -179.7296 -0.3581 179.6033 179.8178 -0.2208 0.1463 -179.9232 179.618 -0.4515 -0.0368 -179.9199 -179.9959 0.1211 -179.9504 -0.0824 0.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.405101 0.000000 8.346800 2.735845 0.000000 8.735070 4.771210 2.771838 0.000000 2.859456 4.046690 5.965861 6.404864 0.000000 2.450979 4.144952 5.904855 6.456037 1.500803 0.000000 2.450674 5.045283 7.264908 7.854616 1.501483 2.454459 0.000000 4.260566 2.806277 4.893546 5.694024 1.502306 2.472847 2.462301 0.000000 1.443356 5.675749 7.287303 7.522315 2.467290 1.535676 2.872109 3.815792 0.000000 1.441707 6.348193 8.401329 8.722533 2.465397 2.869648 1.537314 3.808177 2.396107 0.000000 5.193532 2.382432 3.676077 4.188674 2.468386 3.013665 3.788872 1.506111 4.372858 4.924763 0.000000 6.213478 1.369001 2.370203 3.648037 3.656585 3.855091 4.915777 2.525307 5.314652 6.108926 1.410343 0.000000 5.486018 3.655799 4.176675 3.702851 2.946425 3.518484 4.319720 2.536265 4.549350 5.176308 1.400792 2.417188 0.000000 7.296054 2.423831 1.379746 2.347383 4.815257 4.891126 6.176587 3.826180 6.235915 7.263494 2.450325 1.410416 2.799155 0.000000 6.673309 4.180480 3.729758 2.453632 4.289371 4.621933 5.701212 3.828877 5.584950 6.482760 2.445039 2.811838 1.398404 2.440243 0.000000 7.482303 3.692715 2.466609 1.377715 5.054592 5.199672 6.490432 4.319801 6.339574 7.408549 2.813862 2.429297 2.410233 1.406839 1.398530 0.000000 3.407890 3.816201 5.120542 5.502979 2.128799 1.111754 3.411795 2.695336 2.182282 3.861261 2.629653 3.300112 2.975909 4.104762 3.842640 4.322111 0.000000 2.767669 3.909414 5.936062 6.930557 2.187338 1.111333 2.771830 2.759827 2.181374 3.325965 3.453943 3.990026 4.272543 5.120642 5.339512 5.690750 1.787672 0.000000 2.759241 4.918912 7.381195 8.338131 2.189468 2.769608 1.111366 2.755752 3.320368 2.179739 4.197176 5.092308 5.001652 6.442949 6.362727 6.971026 3.784813 2.624540 0.000000 3.404207 5.376178 7.564872 8.057410 2.131765 3.412559 1.110422 2.683265 3.863281 2.179453 4.007466 5.196868 4.442900 6.440617 5.835798 6.693367 4.240626 3.786438 1.790758 0.000000 4.814648 3.415828 5.444249 6.134961 2.132155 3.424024 2.613494 1.115589 4.595735 4.041348 2.140340 3.151373 2.914222 4.376145 4.202424 4.783339 3.734369 3.740816 2.966902 2.349625 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AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890301 0.000000 8.774076 2.733269 0.000000 8.978098 4.793642 2.746219 0.000000 2.906089 4.265883 6.138667 6.544533 0.000000 2.484491 4.638507 6.344519 6.715584 1.486361 0.000000 2.486515 5.244556 7.400582 7.950132 1.484215 2.436108 0.000000 4.311068 2.888533 4.949201 5.779124 1.483133 2.469366 2.467255 0.000000 1.473990 6.164910 7.732348 7.758870 2.474931 1.536101 2.870181 3.815133 0.000000 1.473014 6.627941 8.610309 8.836647 2.471942 2.866447 1.537641 3.813209 2.407635 0.000000 5.294852 2.444480 3.715066 4.257234 2.502931 3.106915 3.807707 1.523494 4.437306 4.947051 0.000000 6.502724 1.402842 2.403897 3.687385 3.770755 4.168949 4.998302 2.547393 5.603356 6.237817 1.416242 0.000000 5.420485 3.719138 4.207197 3.774723 2.922576 3.433258 4.287835 2.570050 4.411965 5.096670 1.415817 2.427564 0.000000 7.579485 2.427784 1.408922 2.368620 4.923273 5.198637 6.246001 3.849744 6.525243 7.377207 2.456657 1.412299 2.799560 0.000000 6.676866 4.233007 3.749351 2.518492 4.316194 4.637174 5.699319 3.877456 5.539270 6.443796 2.475097 2.830389 1.414253 2.441530 0.000000 7.656868 3.720508 2.471737 1.416715 5.143812 5.395026 6.540040 4.369499 6.500596 7.467028 2.846376 2.448078 2.432624 1.408071 1.410247 0.000000 3.434678 4.324059 5.620310 5.812939 2.120895 1.105425 3.391515 2.678605 2.174480 3.857464 2.731704 3.657342 2.880323 4.472850 3.872529 4.565020 0.000000 2.771378 4.544575 6.509590 7.270847 2.158885 1.119175 2.736933 2.777801 2.177616 3.301926 3.599904 4.403148 4.243139 5.532408 5.414922 5.964887 1.798499 0.000000 2.773417 5.199906 7.600558 8.487501 2.164042 2.744945 1.119427 2.783646 3.309093 2.176527 4.256971 5.241233 5.001104 6.581932 6.399702 7.075369 3.755763 2.569648 0.000000 3.434606 5.400261 7.538799 8.075628 2.121517 3.394149 1.107111 2.682202 3.860496 2.172688 3.987371 5.158997 4.443955 6.390985 5.834580 6.675765 4.222928 3.751571 1.800721 0.000000 4.815625 3.258090 5.350072 6.211589 2.099703 3.394685 2.555834 1.109105 4.571435 3.995065 2.157299 3.044444 3.075941 4.307167 4.340807 4.830476 3.724789 3.698961 2.909356 2.293725 0.000000 4.590468 2.466703 4.916668 6.210001 2.169035 2.705872 2.877529 1.115908 4.163627 4.275812 2.162399 2.656308 3.435527 4.052615 4.614911 4.850772 2.954222 2.546854 2.746475 3.231545 1.778085 0.000000 2.062218 6.697009 8.158630 8.189263 3.440313 2.191639 3.851338 4.648053 1.102569 3.333953 5.160572 6.186534 5.143813 7.030497 6.136186 7.011148 2.562383 2.484949 4.093453 4.892329 5.502922 4.831690 0.000000 2.123096 6.523896 7.813567 7.462746 2.751167 2.177243 3.286871 4.104954 1.111828 2.685480 4.485610 5.746830 4.113956 6.517275 5.136498 6.261257 2.486682 3.098605 4.000455 4.082145 4.781944 4.694026 1.810359 0.000000 2.123057 6.971348 8.703672 8.604986 2.743719 3.279525 2.175799 4.098244 2.683917 1.111747 5.000058 6.380103 4.856655 7.389793 6.123504 7.283233 4.076466 3.991140 3.095935 2.479946 4.211511 4.792466 3.671094 2.480254 0.000000 2.062008 7.415499 9.544029 9.880145 3.437600 3.849165 2.192623 4.646559 3.334701 1.102723 5.900073 7.149798 6.130256 8.346893 7.494312 8.498047 4.890147 4.088160 2.481538 2.558760 4.675339 4.998014 4.112712 3.671688 1.811002 0.000000 4.739464 4.589725 5.300975 4.691825 2.554470 3.152051 3.793038 2.741897 3.812771 4.350077 2.150301 3.407697 1.094566 3.893873 2.186234 3.432609 2.804737 4.138496 4.675514 3.947230 3.167169 3.751232 4.644504 3.331729 3.947555 5.390677 0.000000 7.047415 5.329618 4.649398 2.808255 4.957445 5.229081 6.292835 4.754311 5.884623 6.835677 3.464867 3.926973 2.185224 3.439062 1.096614 2.183300 4.459329 6.116556 7.098673 6.413151 5.177150 5.574658 6.452630 5.294653 6.359770 7.892538 2.529331 0.000000 7.826505 0.993838 2.183102 4.658177 5.233507 5.518660 6.236796 3.872255 7.041412 7.611245 3.257734 1.961641 4.389191 2.427036 4.635270 3.830811 5.102713 5.389845 6.166966 6.384968 4.210704 3.436357 7.506067 7.388435 7.944714 8.404024 5.351134 5.713482 0.000000 9.476755 3.716854 0.990989 2.237972 6.879293 7.045111 8.194440 5.768334 8.360429 9.338541 4.425453 3.234491 4.660477 1.973104 3.910847 2.510140 6.236929 7.285088 8.463713 8.327192 6.170215 5.823960 8.755277 8.350701 9.353312 10.307248 5.744072 4.640439 3.160780 0.000000 9.178599 5.642080 3.730278 0.986467 6.883061 7.040650 8.289450 6.282250 7.931135 9.045005 4.770410 4.436647 4.011586 3.222844 2.617323 2.001966 6.121421 7.704650 8.923357 8.407241 6.706411 6.828928 8.355434 7.505649 8.703141 10.104859 4.770376 2.496289 5.587175 3.200706 0.000000 1.2135138 0.2414945 0.2191717 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7183 LenP2D= 23847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.547309914205 -782.601384100806 -0.054074186601 -782.768164015335 -0.166779914529 -782.782708533118 -0.014544517783 -782.793740936413 -0.011032403295 -782.795047901890 -0.001306965477 -782.795075689081 -0.000027787192 -782.795080733293 -0.000005044212 -782.795081030062 -0.000000296769 -782.795080971793 0.000000058269 -782.795081287799 -0.000000316006 -782.795081340950 -0.000000053151 -782.795081350056 -0.000000009106 -782.795081350331 -0.000000000276 -782.795081350354 -0.000000000022 -782.795081350378 -0.000000000024 -782.795081350 16 7.795786385027e+02 -4.079826858958e+03 1.393174410708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31319689e+00 -6.77049792e-01 -3.33937766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015691452 0.004204934 0.011418124 -0.009412016 0.028094601 0.013089085 -0.023467602 0.003949256 0.009811585 -0.025918104 -0.012977242 0.004624769 0.002973964 0.015534014 0.001351098 -0.006626036 -0.011196692 -0.003648669 -0.002796213 -0.010516843 -0.006996152 0.005708438 -0.001707399 -0.004566736 -0.002233803 0.002460907 0.009525772 0.006418149 0.008081966 -0.003546508 -0.001490772 0.005044786 0.001544359 0.000959298 -0.018448517 -0.007436499 0.008555738 -0.006425373 -0.006454358 0.018515840 -0.005867741 -0.008561946 0.000820159 -0.000878594 -0.000470149 0.010705441 0.009975360 -0.000294958 0.003206479 0.000910073 -0.001404222 0.002177927 0.004107810 -0.000834311 -0.000397113 0.002315302 0.003687682 -0.000351069 -0.000636493 0.001694612 0.003235050 -0.001581780 0.003652446 0.001426478 -0.003016754 0.000484356 -0.006917071 -0.002926844 0.001002038 -0.005546459 -0.003889493 -0.001066660 -0.002257743 -0.001802351 -0.006139519 -0.001427366 0.000317010 -0.007351427 0.000997844 0.001205567 0.000846759 -0.001907883 -0.007565117 -0.002105936 0.006431997 -0.004139707 -0.003605189 0.004459761 0.004377672 0.000097202 -0.001534767 0.002997682 0.001653353 0.028094601 0.007753858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.802992992847 -782.803148901488 -0.000155908641 -782.803145395406 0.000003506082 -782.803150594132 -0.000005198725 -782.803307643812 -0.000157049680 -782.803307772635 -0.000000128823 -782.803307814409 -0.000000041775 -782.803307890895 -0.000000076485 -782.803307897412 -0.000000006517 -782.803307897496 -0.000000000084 -782.803307897557 -0.000000000061 -782.803307897539 0.000000000018 -782.803307898 12 7.791484790472e+02 -4.054108752332e+03 1.380481770224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809625 -18.801568 -18.788759 -18.752706 -13.990671 -9.973365 -9.965747 -9.965068 -9.934378 -9.933494 -9.919809 -9.918059 -9.913707 -9.909654 -9.909235 -9.900993 -0.993498 -0.975554 -0.957739 -0.925657 -0.837552 -0.777891 -0.699716 -0.692490 -0.675389 -0.642553 -0.594286 -0.581522 -0.568969 -0.558180 -0.515175 -0.498612 -0.482958 -0.459922 -0.445609 -0.427149 -0.420084 -0.414853 -0.411317 -0.401906 -0.389297 -0.375683 -0.363637 -0.356329 -0.345687 -0.339070 -0.338357 -0.328579 -0.325391 -0.314081 -0.310529 -0.308175 -0.301580 -0.296057 -0.269749 -0.251096 -0.197777 -0.193061 -0.186862 -0.166388 -0.025626 -0.023137 0.000340 0.041728 0.058378 0.086050 0.086968 0.093377 0.103032 0.108663 0.112712 0.127026 0.128220 0.139861 0.146954 0.151618 0.152261 0.161178 0.163409 0.173810 0.180452 0.182263 0.190191 0.200574 0.206485 0.208891 0.213093 0.218562 0.234160 0.246553 0.252658 0.266650 0.274962 0.279759 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13243 0.85935 0.95006 0.90174 1.09737 1.29329 1.00919 0.33827 0.44203 0.22389 1.13229 0.85946 0.94673 0.90057 1.14348 1.02887 1.28501 0.35345 0.29327 0.50004 1.13225 0.85954 0.93959 0.90332 1.00106 1.16229 1.30304 0.24348 0.42206 0.52075 1.13226 0.85954 0.94007 0.90054 1.09016 1.05826 1.31672 0.37195 0.28192 0.53346 1.15941 0.83088 0.83047 0.75655 0.90221 1.13120 0.97369 0.08164 0.33100 0.11662 1.17432 0.81420 0.73285 0.61638 0.92566 0.91497 0.79955 0.12101 0.16159 0.08344 1.17433 0.81420 0.73384 0.60856 0.82111 0.89297 0.92217 0.04759 0.13928 0.18609 1.17429 0.81415 0.72901 0.67445 0.81878 0.88289 0.94779 0.04299 0.15082 0.22828 1.17441 0.81415 0.74482 0.61164 0.76195 0.89262 0.93080 0.06668 0.13883 0.18667 1.17441 0.81414 0.74385 0.61480 0.93477 0.92261 0.72809 0.15920 0.15389 0.07329 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210.1219999999999 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000257449 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5980.inp" -scrdir="/scratch/" chk=000257449-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 000257449 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000066 0.012183 0.004194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.6751697603 190 444 190 60 60 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 31 31 31 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890302 0.000000 8.774076 2.733269 0.000000 8.978098 4.793642 2.746219 0.000000 2.906090 4.265883 6.138667 6.544533 0.000000 2.484492 4.638507 6.344519 6.715583 1.486362 0.000000 2.486515 5.244557 7.400582 7.950132 1.484215 2.436108 0.000000 4.311068 2.888533 4.949201 5.779123 1.483132 2.469366 2.467255 0.000000 1.473991 6.164911 7.732349 7.758870 2.474932 1.536102 2.870181 3.815133 0.000000 1.473015 6.627940 8.610308 8.836646 2.471942 2.866448 1.537640 3.813208 2.407635 0.000000 5.294852 2.444481 3.715066 4.257234 2.502931 3.106915 3.807707 1.523494 4.437306 4.947051 0.000000 6.502725 1.402843 2.403897 3.687385 3.770755 4.168949 4.998303 2.547393 5.603357 6.237817 1.416242 0.000000 5.420485 3.719139 4.207197 3.774723 2.922576 3.433257 4.287835 2.570051 4.411966 5.096669 1.415818 2.427564 0.000000 7.579485 2.427784 1.408921 2.368620 4.923273 5.198637 6.246001 3.849744 6.525244 7.377207 2.456657 1.412299 2.799560 0.000000 6.676867 4.233007 3.749350 2.518492 4.316194 4.637173 5.699319 3.877457 5.539271 6.443796 2.475096 2.830388 1.414253 2.441530 0.000000 7.656868 3.720508 2.471737 1.416715 5.143811 5.395025 6.540040 4.369498 6.500596 7.467028 2.846376 2.448078 2.432624 1.408072 1.410246 0.000000 3.434678 4.324059 5.620310 5.812939 2.120896 1.105424 3.391515 2.678604 2.174480 3.857463 2.731703 3.657342 2.880323 4.472850 3.872530 4.565020 0.000000 2.771379 4.544575 6.509590 7.270847 2.158886 1.119174 2.736933 2.777801 2.177616 3.301926 3.599904 4.403148 4.243139 5.532408 5.414922 5.964887 1.798499 0.000000 2.773417 5.199906 7.600558 8.487501 2.164042 2.744945 1.119426 2.783646 3.309093 2.176527 4.256970 5.241233 5.001104 6.581932 6.399702 7.075368 3.755763 2.569648 0.000000 3.434606 5.400261 7.538799 8.075628 2.121516 3.394149 1.107112 2.682203 3.860496 2.172687 3.987371 5.158997 4.443955 6.390985 5.834580 6.675764 4.222928 3.751572 1.800721 0.000000 4.815626 3.258090 5.350072 6.211589 2.099702 3.394685 2.555835 1.109105 4.571436 3.995065 2.157299 3.044444 3.075941 4.307167 4.340807 4.830475 3.724789 3.698961 2.909356 2.293726 0.000000 4.590468 2.466703 4.916667 6.210000 2.169035 2.705871 2.877529 1.115908 4.163627 4.275812 2.162399 2.656307 3.435527 4.052615 4.614911 4.850771 2.954221 2.546854 2.746475 3.231546 1.778085 0.000000 2.062218 6.697009 8.158631 8.189263 3.440314 2.191640 3.851338 4.648054 1.102569 3.333953 5.160572 6.186535 5.143813 7.030498 6.136187 7.011148 2.562383 2.484949 4.093453 4.892329 5.502923 4.831690 0.000000 2.123096 6.523896 7.813567 7.462745 2.751168 2.177243 3.286871 4.104954 1.111829 2.685481 4.485610 5.746829 4.113956 6.517275 5.136498 6.261257 2.486682 3.098605 4.000456 4.082145 4.781944 4.694026 1.810359 0.000000 2.123057 6.971347 8.703672 8.604985 2.743718 3.279525 2.175798 4.098243 2.683918 1.111747 5.000057 6.380103 4.856654 7.389793 6.123504 7.283232 4.076465 3.991140 3.095934 2.479945 4.211511 4.792466 3.671094 2.480255 0.000000 2.062008 7.415500 9.544030 9.880145 3.437600 3.849166 2.192623 4.646560 3.334701 1.102723 5.900073 7.149798 6.130256 8.346893 7.494313 8.498047 4.890147 4.088161 2.481538 2.558761 4.675340 4.998015 4.112712 3.671688 1.811002 0.000000 4.739464 4.589726 5.300976 4.691825 2.554470 3.152051 3.793038 2.741897 3.812772 4.350076 2.150301 3.407697 1.094566 3.893873 2.186235 3.432609 2.804737 4.138495 4.675513 3.947230 3.167169 3.751232 4.644504 3.331729 3.947555 5.390677 0.000000 7.047415 5.329618 4.649398 2.808254 4.957445 5.229080 6.292835 4.754311 5.884623 6.835677 3.464867 3.926973 2.185224 3.439063 1.096614 2.183300 4.459328 6.116555 7.098672 6.413151 5.177150 5.574658 6.452630 5.294652 6.359770 7.892538 2.529331 0.000000 7.826506 0.993838 2.183102 4.658177 5.233507 5.518660 6.236796 3.872255 7.041412 7.611245 3.257734 1.961641 4.389191 2.427035 4.635269 3.830811 5.102714 5.389845 6.166966 6.384968 4.210704 3.436357 7.506067 7.388435 7.944713 8.404025 5.351134 5.713482 0.000000 9.476755 3.716854 0.990989 2.237972 6.879293 7.045110 8.194440 5.768334 8.360430 9.338540 4.425453 3.234491 4.660477 1.973104 3.910847 2.510141 6.236929 7.285087 8.463713 8.327192 6.170215 5.823960 8.755277 8.350701 9.353311 10.307248 5.744072 4.640440 3.160780 0.000000 9.178599 5.642080 3.730278 0.986466 6.883061 7.040649 8.289451 6.282250 7.931135 9.045004 4.770410 4.436647 4.011586 3.222845 2.617323 2.001966 6.121421 7.704650 8.923357 8.407242 6.706411 6.828927 8.355434 7.505648 8.703140 10.104859 4.770377 2.496289 5.587176 3.200706 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,6,7,9,10,8,11,16,12,14,5,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,9.3,10.3,11.3/rA:31OOOONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s11;s3s12;s13;s4s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2135136 0.2414945 0.2191717 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= 8001 NPrTT= 40851 LenC2= 7183 LenP2D= 23847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.568543397225 -782.616180912687 -0.047637515463 -782.777101385670 -0.160920472983 -782.792234650118 -0.015133264449 -782.801903161635 -0.009668511517 -782.803196440035 -0.001293278400 -782.803227552826 -0.000031112791 -782.803232449470 -0.000004896644 -782.803302478751 -0.000070029281 -782.803302455431 0.000000023320 -782.803302669697 -0.000000214266 -782.803302703000 -0.000000033303 -782.803302710822 -0.000000007821 -782.803302711177 -0.000000000355 -782.803302711247 -0.000000000070 -782.803302711197 0.000000000050 -782.803302711 16 7.791485082356e+02 -4.054108697657e+03 1.380481716950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.67D+02 8.91D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 8.14D+01 1.97D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 3.07D-01 6.63D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.46D-04 1.45D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.36D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.79D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 9.28D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.272 7.172 140.223 -13.119 5.575 94.268 292.650 13.506 280.512 -31.962 24.448 157.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1654S 2018-02-23T03:53:56.000+01:00 -18.80962 -18.80157 -18.78876 -18.75270 -13.99067 -9.97336 -9.96575 -9.96507 -9.93438 -9.93349 -9.91981 -9.91806 -9.91371 -9.90965 -9.90924 -9.90099 -0.99350 -0.97555 -0.95774 -0.92565 -0.83755 -0.77789 -0.69972 -0.69249 -0.67539 -0.64255 -0.59429 -0.58152 -0.56897 -0.55818 -0.51517 -0.49861 -0.48296 -0.45992 -0.44561 -0.42715 -0.42008 -0.41485 -0.41132 -0.40191 -0.38930 -0.37568 -0.36364 -0.35633 -0.34569 -0.33907 -0.33836 -0.32858 -0.32539 -0.31408 -0.31053 -0.30817 -0.30158 -0.29606 -0.26975 -0.25110 -0.19778 -0.19306 -0.18686 -0.16639 -0.02563 -0.02314 0.00034 0.04173 0.05838 0.08605 0.08697 0.09338 0.10303 0.10866 0.11271 0.12703 0.12822 0.13986 0.14695 0.15162 0.15226 0.16118 0.16341 0.17381 0.18045 0.18226 0.19019 0.20057 0.20648 0.20889 0.21309 0.21856 0.23416 0.24655 0.25265 0.26665 0.27496 0.27975 0.30079 0.30665 0.31846 0.32057 0.32774 0.33855 0.34250 0.34974 0.35964 0.36810 0.37366 0.37773 0.38249 0.38819 0.39443 0.40467 0.40669 0.41679 0.42389 0.43853 0.45878 0.46675 0.47569 0.49612 0.50671 0.51275 0.51900 0.53744 0.55762 0.57043 0.61066 0.61971 0.63097 0.64881 0.67618 0.69659 0.70224 0.72306 0.73150 0.75861 0.77093 0.79628 0.80988 0.84770 0.85531 0.86342 0.88964 0.89650 0.90205 0.90852 0.92530 0.94087 0.95413 0.96266 0.98435 0.99967 1.01756 1.04412 1.06484 1.07376 1.08669 1.10756 1.10894 1.11987 1.12267 1.15108 1.15731 1.18273 1.20155 1.21462 1.23350 1.26729 1.37153 1.43020 1.49367 1.54085 1.67702 1.71486 1.74459 1.76320 22.28160 22.48513 22.55623 22.56329 22.57394 22.59898 22.63974 22.65355 22.67488 22.71045 22.79055 31.54121 41.49569 41.51409 41.52969 41.53109 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.247604 -0.443177 -0.487384 -0.484888 -0.113650 -0.344017 -0.340120 -0.463484 -0.322555 -0.319116 0.369608 -0.022832 -0.353722 0.015399 -0.372741 0.187023 0.228440 0.199441 0.191114 0.209959 0.221226 0.235044 0.213943 0.189097 0.189757 0.212241 0.272466 0.221847 0.387892 0.397656 0.373134 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 O O O O N C C C C C C C C C C C -0.247604 -0.055285 -0.089727 -0.111754 -0.113650 0.083864 0.060952 -0.007214 0.080485 0.082882 0.369608 -0.022832 -0.081255 0.015399 -0.150893 0.187023 0.00000 -1.15924950e+00 -8.33797087e-01 -3.30952833e-01 1.81272317e+02 7.17168195e+00 1.40223406e+02 -1.31188092e+01 5.57451475e+00 9.42676408e+01 -1.8167 0.0003 0.0005 0.0007 9.1282 12.1762 29.6518 56.8607 58.5100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5154 56.7973 58.3733 137.2969 154.6654 161.9410 213.6940 243.3256 245.9988 260.3137 281.5708 285.2241 301.2160 319.5999 335.6237 401.0297 416.9784 449.2700 465.9847 482.4255 489.7737 509.9933 537.6837 579.1701 585.6086 615.4327 682.7248 718.5359 743.0658 767.8488 778.4305 806.5792 843.3839 894.8171 910.1349 935.7907 971.4697 994.8693 1010.2881 1029.7830 1054.0551 1083.8029 1106.0130 1116.2087 1131.0310 1143.6238 1148.1568 1193.4495 1211.0048 1214.8280 1223.3667 1227.0680 1262.3102 1269.6450 1281.3194 1294.7224 1310.2562 1335.5719 1348.2163 1363.2863 1371.3015 1388.4604 1424.7841 1442.7358 1450.0912 1451.7778 1462.1837 1474.0839 1491.7413 1496.9687 1622.5682 1640.9825 2865.0293 2874.4450 2901.2407 2950.8331 2954.7939 2987.7044 3021.9763 3039.6241 3079.0359 3082.7773 3126.2227 3157.6912 3522.2366 3569.1302 3626.3216 4.8146 5.0803 3.5918 4.8682 6.1521 5.3855 4.3885 1.2492 1.9641 4.9672 3.0096 3.3411 3.8369 2.6383 4.5359 1.8995 1.1150 6.1475 3.0197 5.3236 1.1514 6.4625 3.9716 4.0506 3.0525 2.6154 6.8018 5.5085 5.6066 2.0001 2.1942 3.7674 1.6009 2.3517 3.8409 1.3186 2.9162 2.1249 2.5001 2.1434 1.9923 3.6901 2.1630 1.4414 2.2095 1.3677 2.7032 1.0695 2.1831 1.5188 1.3989 1.9921 1.6835 1.4742 1.5840 1.3064 1.8247 1.2594 1.3263 1.4304 1.2633 1.5319 4.7664 1.0835 1.0897 1.0930 1.1044 1.1370 4.0543 3.1140 7.6505 7.2332 1.0701 1.0695 1.0676 1.0667 1.0667 1.0901 1.0897 1.0895 1.0961 1.0974 1.0888 1.0945 1.0650 1.0654 1.0666 0.0025 0.0097 0.0072 0.0541 0.0867 0.0832 0.1181 0.0436 0.0700 0.1983 0.1406 0.1601 0.2051 0.1588 0.3010 0.1800 0.1142 0.7311 0.3863 0.7300 0.1627 0.9903 0.6765 0.8005 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