Gaussian 09 GINC-KIMIK2032 CBGUSER 000211246 EM64L-G09RevD.01 19-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25486.inp" -scrdir="/scratch/" chk=000211246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211246 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 17 17 17 6 24 10 17 10 13 13 28 29 7 8 10 9 18 19 11 12 13 20 21 14 22 15 23 16 25 16 26 27 30 31 32 1.432 0.9928 1.3663 1.4563 1.2074 1.2185 1.3954 1.0033 1.0079 1.5377 1.5189 1.5502 1.5295 1.1109 1.1118 1.4005 1.402 1.5149 1.1134 1.1127 1.3978 1.0922 1.3967 1.0931 1.3983 1.0891 1.3994 1.0892 1.0892 1.0957 1.0955 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 13 13 28 1 1 1 7 7 8 6 6 6 9 9 18 6 6 11 7 7 7 13 13 20 2 2 3 8 8 14 8 8 15 4 4 5 11 11 16 12 12 16 14 14 15 2 2 2 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 24 17 28 29 29 7 8 10 8 10 10 9 18 19 18 19 19 11 12 12 13 20 21 20 21 21 3 6 6 14 22 22 15 23 23 5 9 9 16 25 25 16 26 26 15 27 27 30 31 32 31 32 32 110.886 116.9792 123.2959 119.9402 116.7637 105.0785 110.9581 105.9532 111.7064 113.1297 109.7792 111.8361 108.1154 109.3569 110.7065 110.1742 106.4839 119.6293 120.3153 120.0338 111.1153 110.1465 110.0865 108.2545 111.3647 105.7173 123.5522 111.1425 125.3053 119.8996 119.7002 120.3992 119.8595 120.085 120.0554 119.6816 124.2903 116.0266 120.1003 119.8403 120.0593 120.1335 119.8639 120.0026 119.9706 120.0398 119.9895 102.5376 110.4264 108.4615 111.9439 112.1992 110.9188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 17 17 10 10 10 28 28 29 29 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 1 1 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 12 12 6 6 11 11 7 7 20 20 21 21 8 8 22 22 8 8 23 23 11 11 25 25 12 12 26 26 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 10 10 17 17 17 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 10 3 6 30 31 32 4 9 4 9 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 2 3 2 3 2 3 13 20 21 13 20 21 13 20 21 14 22 14 22 15 23 15 23 4 5 4 5 4 5 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 163.6579 -75.4536 43.6492 -0.4933 179.4964 163.667 44.2387 -77.4972 179.9367 0.3776 -0.224 -179.7831 -59.263 62.8686 178.4227 -179.6581 -57.5265 58.0275 55.8633 177.9949 -66.451 -14.8186 166.8687 102.0731 -76.2396 -131.5955 50.0918 158.1414 -21.8691 43.5392 -136.4714 -81.9818 98.0076 167.3708 -72.6727 43.5199 46.7361 166.6927 -77.1147 -70.7834 49.1731 165.3658 -178.9362 0.6993 -0.6187 179.0168 178.81 -1.2264 0.5041 -179.5323 101.0652 -79.3984 -20.0093 159.5271 -135.8151 43.7213 0.3158 -179.8024 -179.3171 0.5646 -0.0864 179.935 179.95 -0.0287 0.1014 -179.9865 -179.7801 0.132 -0.2163 179.8715 179.7623 -0.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7982 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00138 0.00222 0.00307 0.00407 0.00486 0.01168 0.01560 0.01696 0.01739 0.02003 0.02080 0.02102 0.02108 0.02109 0.02114 0.02116 0.02120 0.02176 0.03550 0.03729 0.04141 0.04744 0.04835 0.05356 0.06357 0.06794 0.08025 0.08668 0.08801 0.10217 0.10540 0.12031 0.12712 0.14711 0.15729 0.15784 0.15984 0.15990 0.15999 0.16001 0.16007 0.16018 0.16197 0.16318 0.17012 0.18046 0.20941 0.21957 0.22004 0.22101 0.22755 0.23650 0.23941 0.24908 0.25993 0.26531 0.28049 0.28815 0.29976 0.30044 0.31154 0.32265 0.32291 0.32407 0.32502 0.33041 0.34202 0.34209 0.34397 0.34598 0.34706 0.34908 0.34913 0.34967 0.38135 0.40190 0.41775 0.42026 0.45340 0.45604 0.45787 0.45944 0.46410 0.46950 0.48492 0.48660 0.52143 0.83803 0.98570 RFO step: Lambda=-3.61548663D-09. 1 2 0.00067982 0.00000028 0.00000014 0.00000002 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 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 2.77107 1.88530 2.60515 2.81184 2.37528 2.39410 2.62113 1.92421 1.92774 2.92489 2.93075 2.93030 2.91193 2.08895 2.08290 2.67375 2.68084 2.89866 2.09640 2.08612 2.67115 2.06695 2.66838 2.06979 2.67059 2.07107 2.67301 2.07096 2.07087 2.07522 2.08305 2.08319 1.87382 2.02628 2.12958 2.06973 2.08361 1.87243 1.93704 1.85457 1.93105 1.97241 1.89530 1.97456 1.86514 1.92140 1.91816 1.90867 1.87290 2.08519 2.11459 2.08282 1.93984 1.91311 1.91865 1.86403 1.95222 1.87379 2.15962 1.98206 2.14141 2.09995 2.07025 2.11285 2.09832 2.09494 2.08990 2.12337 2.14602 2.01359 2.09940 2.08846 2.09532 2.10015 2.08826 2.09477 2.08573 2.09941 2.09805 1.82565 1.91967 1.91671 1.94423 1.94494 1.91116 2.54010 -1.63159 0.42575 -0.03988 3.08680 3.10443 1.01474 -1.08973 -3.10392 0.05930 0.01283 -3.10714 -1.00805 1.10532 3.13383 -3.12332 -1.00995 1.01856 1.03030 -3.13952 -1.11101 -0.07960 3.09901 1.99698 -1.10760 -2.11202 1.06659 2.83653 -0.31979 0.78766 -2.36866 -1.36184 1.76502 -3.06688 -1.01039 1.04533 1.13319 -3.09350 -1.03778 -0.91852 1.13797 -3.08949 -3.11053 0.01344 -0.00527 3.11869 3.10906 -0.03822 0.00444 3.14034 0.66875 -2.49478 -1.41727 1.70239 2.82060 -0.34293 0.00214 3.13920 -3.12139 0.01568 -0.00046 -3.14051 -3.13638 0.00675 0.00186 3.14077 -3.13518 0.00372 -0.00270 3.14158 3.13734 -0.00156 0.00000 0.00000 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-0.00006 -0.00007 0.00000 -0.00001 0.00111 0.00126 0.00115 0.00129 0.00103 0.00118 -0.00001 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 2.77108 1.88531 2.60512 2.81184 2.37529 2.39409 2.62116 1.92421 1.92774 2.92494 2.93077 2.93026 2.91196 2.08896 2.08290 2.67376 2.68084 2.89862 2.09638 2.08612 2.67115 2.06695 2.66839 2.06978 2.67059 2.07107 2.67300 2.07096 2.07087 2.07522 2.08305 2.08319 1.87377 2.02627 2.12961 2.06972 2.08359 1.87241 1.93702 1.85455 1.93100 1.97238 1.89545 1.97452 1.86513 1.92133 1.91819 1.90875 1.87291 2.08517 2.11461 2.08282 1.93982 1.91307 1.91858 1.86408 1.95226 1.87384 2.15961 1.98206 2.14141 2.09994 2.07023 2.11288 2.09832 2.09494 2.08991 2.12337 2.14600 2.01360 2.09940 2.08847 2.09531 2.10014 2.08827 2.09477 2.08573 2.09940 2.09805 1.82565 1.91967 1.91670 1.94425 1.94493 1.91117 2.53984 -1.63194 0.42555 -0.03983 3.08690 3.10403 1.01432 -1.09015 -3.10403 0.05905 0.01286 -3.10725 -1.00812 1.10526 3.13374 -3.12332 -1.00995 1.01853 1.03017 -3.13964 -1.11116 -0.08001 3.09866 1.99650 -1.10802 -2.11248 1.06619 2.83667 -0.31961 0.78786 -2.36842 -1.36165 1.76525 -3.06734 -1.01083 1.04489 1.13275 -3.09392 -1.03820 -0.91904 1.13747 -3.08999 -3.11046 0.01356 -0.00525 3.11876 3.10900 -0.03829 0.00443 3.14033 0.66986 -2.49352 -1.41612 1.70368 2.82164 -0.34175 0.00213 3.13920 -3.12145 0.01562 -0.00048 -3.14053 -3.13639 0.00674 0.00185 3.14076 -3.13520 0.00371 -0.00267 -3.14158 3.13737 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002847 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209101e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 17 17 17 6 24 10 17 10 13 13 28 29 7 8 10 9 18 19 11 12 13 20 21 14 22 15 23 16 25 16 26 27 30 31 32 1.4664 0.9977 1.3786 1.488 1.2569 1.2669 1.387 1.0182 1.0201 1.5478 1.5509 1.5506 1.5409 1.1054 1.1022 1.4149 1.4186 1.5339 1.1094 1.1039 1.4135 1.0938 1.412 1.0953 1.4132 1.096 1.4145 1.0959 1.0959 1.0982 1.1023 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 13 13 28 1 1 1 7 7 8 6 6 6 9 9 18 6 6 11 7 7 7 13 13 20 2 2 3 8 8 14 8 8 15 4 4 5 11 11 16 12 12 16 14 14 15 2 2 2 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 24 17 28 29 29 7 8 10 8 10 10 9 18 19 18 19 19 11 12 12 13 20 21 20 21 21 3 6 6 14 22 22 15 23 23 5 9 9 16 25 25 16 26 26 15 27 27 30 31 32 31 32 32 107.3618 116.097 122.016 118.5867 119.3821 107.2824 110.9841 106.259 110.6409 113.0109 108.5928 113.134 106.8644 110.0879 109.9025 109.359 107.309 119.4726 121.1573 119.3366 111.1446 109.613 109.9308 106.801 111.8541 107.3602 123.7369 113.5636 122.6937 120.3183 118.6165 121.0573 120.225 120.0315 119.7427 121.6599 122.9579 115.37 120.2865 119.66 120.053 120.3296 119.6487 120.0217 119.5034 120.2872 120.2092 104.6022 109.9891 109.8196 111.3961 111.4368 109.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 17 17 10 10 10 28 28 29 29 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 1 1 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 12 12 6 6 11 11 7 7 20 20 21 21 8 8 22 22 8 8 23 23 11 11 25 25 12 12 26 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 10 10 17 17 17 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 10 3 6 30 31 32 4 9 4 9 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 2 3 2 3 2 3 13 20 21 13 20 21 13 20 21 14 22 14 22 15 23 15 23 4 5 4 5 4 5 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 145.5369 -93.4835 24.3934 -2.285 176.8608 177.8707 58.1401 -62.4367 -177.8414 3.3976 0.7352 -178.0259 -57.7569 63.3301 179.555 -178.9529 -57.8659 58.359 59.0318 -179.8812 -63.6562 -4.5605 177.5604 114.4184 -63.4606 -121.0097 61.1113 162.5214 -18.3226 45.1297 -135.7143 -78.0277 101.1283 -175.7195 -57.8913 59.8931 64.9271 -177.2447 -59.4602 -52.6273 65.2009 -177.0147 -178.22 0.7699 -0.302 178.6879 178.136 -2.1899 0.2542 179.9282 38.3163 -142.9406 -81.2034 97.5398 161.6086 -19.6483 0.1226 179.8632 -178.8423 0.8983 -0.0266 -179.938 -179.7016 0.387 0.1068 179.9527 -179.6327 0.2132 -0.1545 -180.0005 179.7565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565629 0.000000 2.706743 2.269007 0.000000 5.199365 4.880173 6.033127 0.000000 4.369739 5.629756 6.133844 2.261866 0.000000 1.432005 2.407884 2.454460 4.748362 4.456103 0.000000 2.358103 2.831553 3.622819 3.343113 3.181602 1.537655 0.000000 2.431847 3.114033 3.321888 5.846287 5.492943 1.518949 2.529674 0.000000 2.840198 3.247199 3.811043 2.420692 2.469288 2.540330 1.529495 3.890310 0.000000 2.382009 1.366348 1.207419 5.167329 5.376462 1.550180 2.576838 2.510751 3.024940 0.000000 2.745980 4.471043 4.230786 6.749918 5.962538 2.524299 3.461097 1.400516 4.776405 3.667835 0.000000 3.729150 3.021983 3.874101 6.272897 6.331941 2.534290 3.239911 1.401995 4.627626 2.982688 2.427460 0.000000 4.119641 4.515289 5.321235 1.218526 1.395438 3.870209 2.510725 5.030206 1.514915 4.496774 5.805104 5.681567 0.000000 4.137823 5.446631 5.352168 7.883959 7.134650 3.810964 4.654176 2.422192 6.063916 4.809651 1.397807 2.799043 7.007450 0.000000 4.844201 4.338608 5.075480 7.478315 7.443377 3.816434 4.490599 2.421991 5.945957 4.310550 2.798353 1.396660 6.903605 2.422471 0.000000 5.008813 5.394097 5.708097 8.207464 7.800364 4.315960 5.076109 2.797198 6.561719 5.070071 2.422688 2.423072 7.490223 1.398260 1.399383 0.000000 4.760490 1.456324 2.710119 5.758864 6.789191 3.770386 4.231344 4.417359 4.364435 2.406914 5.738336 4.146845 5.572849 6.629172 5.314393 6.451260 0.000000 2.604373 3.882906 4.495023 3.611914 2.860247 2.158852 1.110870 2.735618 2.185156 3.516451 3.265054 3.578472 2.674909 4.380153 4.615949 4.951756 5.309955 0.000000 3.332292 2.604845 4.054227 3.319874 3.736711 2.175709 1.111785 2.759517 2.179065 2.874603 3.881567 2.961045 2.856640 4.866693 4.169101 4.985742 3.957551 1.780724 0.000000 3.409600 2.708030 3.516926 2.575745 3.362298 2.901025 2.179925 4.275637 1.113399 2.797338 5.358180 4.791002 2.142733 6.617530 6.166711 6.961897 3.559339 3.098848 2.455363 0.000000 2.391523 3.739088 3.614541 3.221579 2.679899 2.670994 2.178603 4.119391 1.112664 3.134856 4.802915 5.091462 2.181999 6.172650 6.397827 6.858960 4.775753 2.645328 3.091700 1.774502 0.000000 2.355696 4.965239 4.368421 6.752996 5.648788 2.718164 3.599397 2.161041 4.698127 3.959675 1.092198 3.415163 5.688828 2.166063 3.890487 3.414898 6.243016 3.266480 4.280684 5.406249 4.501529 0.000000 4.111977 2.317766 3.734957 5.888991 6.333227 2.741230 3.222595 2.167257 4.434665 2.756403 3.418446 1.093124 5.472746 3.892164 2.162143 3.413923 3.318618 3.815518 2.681115 4.366562 5.041675 4.317548 0.000000 0.992808 3.784538 2.330685 6.052803 5.290527 2.012464 3.238250 2.763500 3.643907 2.444221 2.953380 3.997840 5.003256 4.253341 5.033167 5.137800 4.784261 3.570721 4.120346 4.026939 3.092080 2.547525 4.407025 0.000000 4.754542 6.472340 6.180002 8.674679 7.702413 4.680630 5.498439 3.408654 6.853649 5.736635 2.157568 3.888169 7.737663 1.089128 3.410039 2.160311 7.654645 5.088525 5.806524 7.491873 6.860625 2.492435 4.981290 4.811226 0.000000 5.822675 4.755222 5.750799 8.011135 8.206570 4.689452 5.251730 3.409016 6.668249 4.982103 3.887535 2.156837 7.570692 3.409531 1.089185 2.160764 5.537913 5.447434 4.744413 6.774172 7.219339 4.979656 2.486490 6.003520 4.309804 0.000000 6.065221 6.393475 6.722526 9.194250 8.777416 5.405112 6.127703 3.886356 7.626856 6.122575 3.409592 3.409337 8.505600 2.160131 2.160605 1.089161 7.378784 5.949691 5.984383 8.028630 7.936921 4.314994 4.312143 6.158659 2.489036 2.488427 0.000000 3.854113 5.760955 5.943468 3.178035 1.003281 4.211521 3.175350 5.197956 2.662746 5.276900 5.465910 6.206969 2.119183 6.654641 7.272408 7.470109 6.987635 2.681409 3.952387 3.695188 2.544658 5.001992 6.365371 4.750875 7.123474 8.127945 8.441727 0.000000 5.358480 6.513262 7.125169 2.508720 1.007906 5.421137 4.082928 6.384927 3.400564 6.346314 6.814966 7.162597 2.089749 7.920215 8.218384 8.561405 7.642736 3.682694 4.502169 4.196038 3.654549 6.502921 7.146550 6.283359 8.449271 8.942326 9.498610 1.712650 0.000000 5.498415 2.003588 3.728682 5.519962 6.875319 4.395636 4.521222 5.019829 4.583421 3.237489 6.399914 4.586684 5.564867 7.245110 5.710032 6.952297 1.095750 5.590599 4.025030 3.688580 5.184112 6.957991 3.607475 5.662925 8.304673 5.796454 7.846395 7.220416 7.638389 0.000000 4.790225 2.105822 2.515623 5.859384 6.829399 4.079396 4.574723 4.969935 4.392236 2.605704 6.210082 4.950856 5.635578 7.220949 6.173639 7.206353 1.095463 5.671235 4.515507 3.504285 4.602473 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3.684527 2.109121 5.886276 5.749350 2.004674 3.218268 2.924215 3.558401 2.317993 3.139922 4.206418 5.067357 4.495843 5.294046 5.417933 4.635218 3.609636 4.089193 3.642604 3.182974 2.655937 4.588743 0.000000 4.791226 6.442041 6.084412 8.299217 9.014293 4.737053 5.652514 3.443047 7.007499 5.695369 2.175400 3.919480 8.062668 1.095964 3.437963 2.179362 7.547609 5.285622 5.978210 7.509822 7.007506 2.520222 5.014752 5.044422 0.000000 5.925894 4.842586 6.023114 6.969951 8.662231 4.759544 5.179073 3.444483 6.643152 5.131876 3.918598 2.173913 7.337459 3.437499 1.095907 2.180133 5.689134 5.284134 4.648280 6.829938 7.291482 5.012079 2.497557 6.273225 4.346359 0.000000 6.154234 6.422456 6.828898 8.444252 9.741475 5.486662 6.186215 3.936330 7.706426 6.188470 3.445446 3.444918 8.566848 2.181785 2.182105 1.095859 7.384597 5.974503 6.053056 8.087387 8.052315 4.357772 4.345866 6.457118 2.514756 2.514200 0.000000 4.856445 5.921334 6.111767 3.238310 1.018250 5.044632 3.979776 6.377101 2.637208 5.587967 7.092619 7.143663 2.111460 8.375803 8.417289 8.974036 6.897964 4.070010 4.558956 3.145669 2.316199 6.803077 6.929180 5.448504 9.042478 9.112208 10.011434 0.000000 6.064421 6.456902 7.199890 2.546709 1.020115 5.899987 4.533198 7.063566 3.408482 6.456340 7.915331 7.546791 2.078122 9.074270 8.753258 9.457123 7.423103 4.565668 4.742456 3.894423 3.593585 7.817163 7.176618 6.758115 9.817553 9.286149 10.440671 1.759755 0.000000 5.666321 2.060066 3.807392 5.582046 6.871839 4.511280 4.752118 5.000541 4.985868 3.303683 6.319187 4.575248 5.710111 7.120523 5.631709 6.830946 1.098161 5.794875 4.231992 4.182866 5.789310 6.876097 3.698827 5.588832 8.158121 5.724718 7.702362 7.243734 7.518781 0.000000 4.935430 2.133181 2.692425 5.791176 6.467050 4.177767 4.646823 5.058968 4.528426 2.712703 6.236137 5.135261 5.521061 7.268089 6.349027 7.322003 1.102304 5.738235 4.537385 3.560080 5.052853 6.520356 4.519249 4.636338 8.208331 6.716221 8.290457 6.593052 7.239373 1.817760 0.000000 5.092792 2.131097 2.775143 6.610257 7.609470 4.160323 4.974123 4.486230 5.386593 2.740776 5.574091 4.289352 6.484747 6.340380 5.247701 6.204087 1.102378 5.964513 4.750283 4.651977 5.941393 6.057492 3.772411 4.751147 7.278070 5.516674 7.062986 7.788449 8.409335 1.818260 1.800447 0.000000 0.6093403 0.2880438 0.2531707 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= 195 195 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7961 LenP2D= 26092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.524736960206 -820.458159492812 0.066577467394 -820.776720525112 -0.318561032300 -820.776005688573 0.000714836539 -820.868407050949 -0.092401362376 -820.900795628426 -0.032388577477 -820.901321367200 -0.000525738774 -820.901557775615 -0.000236408415 -820.901575522250 -0.000017746635 -820.901559502798 0.000016019452 -820.901559137596 0.000000365202 -820.901559830725 -0.000000693129 -820.901559875153 -0.000000044428 -820.901559905471 -0.000000030318 -820.901559907921 -0.000000002451 -820.901559907938 -0.000000000017 -820.901559907958 -0.000000000020 -820.901559907941 0.000000000016 -820.901559908 18 8.178881089696e+02 -4.373467181496e+03 1.507586459032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07109302e+00 -1.31216493e-02 3.65719444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004904249 -0.003501327 0.025181297 -0.003619450 0.014844313 -0.005148912 0.010665719 -0.059384905 0.031538127 -0.034451862 0.007917680 -0.061482944 0.006010647 -0.004334429 -0.000156127 -0.002197593 -0.005146256 -0.002287948 0.004089670 0.009141732 -0.009028790 -0.004014382 -0.002520497 -0.003370568 -0.004228986 -0.015835900 0.002161070 -0.008031216 0.056515692 -0.019167764 -0.003005274 -0.000616132 0.010184441 -0.001969554 -0.001446385 -0.009628982 0.017600644 -0.003019179 0.051583120 0.004321154 0.003357082 0.007185224 0.004215990 0.001596941 -0.008349274 0.010517869 0.005269019 -0.001054041 -0.003226944 0.000570535 -0.008092087 0.001882155 -0.004022413 0.000179210 -0.000530035 -0.002057094 0.004634398 -0.000403162 0.006739930 0.001677890 0.001234466 0.006245341 -0.001390468 -0.001401824 -0.000717577 0.000463402 -0.000464943 0.000014797 -0.000672501 -0.000580246 -0.000790689 -0.002798230 0.002117444 0.001602391 0.003688542 0.002056219 0.000617558 -0.004002780 0.004161785 0.002053034 -0.000317666 0.009164421 -0.004861843 0.011310473 -0.008015803 0.006435058 -0.004971555 0.000300898 -0.004908050 -0.004827337 -0.001355054 -0.004575829 0.000310874 0.004061496 -0.005182600 -0.003350093 0.061482944 0.014098955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.915788805477 -820.915926145182 -0.000137339705 -820.915926277926 -0.000000132744 -820.915900275294 0.000026002632 -820.915893691260 0.000006584034 -820.915901092749 -0.000007401489 -820.915901296090 -0.000000203341 -820.915901320974 -0.000000024885 -820.915901321190 -0.000000000216 -820.915901321294 -0.000000000104 -820.915901321294 0.000000000000 -820.915901321292 0.000000000002 -820.915901321 12 8.169941403303e+02 -4.341355919727e+03 1.492286352533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85942 0.93984 0.93864 1.32560 1.08819 1.02941 0.51849 0.31502 0.33472 1.13239 0.85927 0.95060 0.89814 1.24883 1.15284 1.01690 0.46225 0.35936 0.18000 1.13253 0.85915 0.97459 0.86192 1.03046 1.10201 1.24310 0.38290 0.24690 0.41528 1.13252 0.85920 0.97360 0.85219 1.26021 1.07850 1.03938 0.45498 0.33920 0.27432 1.15916 0.83127 0.82791 0.72627 1.00711 1.09493 1.03291 0.25942 0.39655 0.28479 1.17446 0.81373 0.73472 0.61546 0.91621 0.87185 0.72729 0.05931 0.01285 0.00226 1.17428 0.81417 0.72634 0.63887 0.83015 0.88281 0.95594 0.02057 0.13627 0.22351 1.17441 0.81382 0.75122 0.43855 0.86233 0.79239 0.92450 -0.10228 0.14818 -0.17694 1.17423 0.81418 0.72442 0.65800 0.86308 0.89208 0.93305 0.09544 0.15740 0.21862 1.17465 0.81383 0.80312 0.30534 0.71346 0.91083 0.80640 0.18659 0.06186 0.07770 1.17439 0.81403 0.75158 0.56097 0.88720 0.78070 0.94358 0.06091 0.21379 0.21604 1.17437 0.81401 0.75128 0.55399 0.90427 0.78712 0.92668 0.10024 0.19404 0.16384 1.17462 0.81409 0.79294 0.24942 0.84216 0.80260 0.80757 0.09079 0.13223 0.06199 1.17442 0.81414 0.75506 0.52627 0.89587 0.78169 0.92552 0.08832 0.19987 0.05885 1.17441 0.81412 0.75441 0.53048 0.88922 0.78392 0.93138 0.03225 0.21325 0.11637 1.17442 0.81416 0.75567 0.53668 0.90744 0.78565 0.90826 0.15234 0.22676 -0.02070 1.17437 0.81431 0.75286 0.68045 0.98326 0.77983 0.86436 0.19755 0.09830 0.15643 0.51004 0.25232 0.50826 0.22342 0.50873 0.25471 0.51007 0.23853 0.51105 0.21165 0.51374 0.22913 0.47229 0.16163 0.51604 0.25777 0.51611 0.25827 0.51589 0.25556 0.49291 0.19134 0.48821 0.17870 0.51223 0.24608 0.50934 0.24326 0.50937 0.24260 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 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.481666 -0.260568 -0.248843 -0.264103 -0.620330 0.071875 -0.402904 0.373820 -0.530500 0.146214 -0.403199 -0.369844 0.231580 -0.220015 -0.239819 -0.240697 -0.501732 0.237643 0.268321 0.236553 0.251399 0.277296 0.257123 0.366080 0.226187 0.225620 0.228544 0.315749 0.333096 0.241684 0.247403 0.248033 0.00000 -3.31744482e-01 -7.93673762e-01 8.47516978e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8432 -2.0173 0.2154 2.1970 -81.1370 -104.5125 -92.3577 7.6218 -11.8559 10.7687 11.5321 -11.8434 0.3113 7.6218 -11.8559 10.7687 -57.9916 9.2119 -2.8894 9.1000 30.3968 67.7612 17.5136 -20.0017 -11.5605 -23.8031 -3035.6689 -1393.8559 -860.8180 -42.6645 -279.2426 -4.9478 -43.9688 -34.5169 -86.9743 -841.7070 -738.1908 -314.7533 28.0994 -34.0036 30.5629 0 -820.9159013 3.442E-9 6.07E-6 8.5738419,-8.8053081,0.2314662,5.6666242,-8.8145585,8.0062905 C01 [X(C12H15N1O4)] -0.3317445 -0.7936738 0.0847517 @ -0.000003798 0.000000463 0.000007954 0.000004667 0.000003907 0.000013561 -0.000001943 -0.000000520 -0.000001768 -0.000000520 -0.000004295 0.000012364 -0.000000555 0.000002411 0.000007755 0.000005759 -0.000020270 -0.000015425 -0.000013131 0.000004373 0.000003636 0.000004438 0.000008952 0.000002018 -0.000012430 0.000008465 -0.000007771 -0.000013215 0.000007341 -0.000004947 0.000000777 0.000000093 0.000006790 -0.000000724 -0.000003016 0.000001671 0.000017718 0.000001735 -0.000023146 -0.000001233 -0.000004323 0.000002297 0.000004079 -0.000000949 0.000001186 0.000000087 -0.000004082 0.000001782 -0.000001820 -0.000007632 -0.000003158 0.000003082 0.000003629 -0.000002207 0.000010191 0.000000102 0.000001185 0.000001410 0.000002582 -0.000001940 0.000003072 0.000000244 0.000000499 -0.000002251 -0.000003772 -0.000000670 0.000001680 -0.000001311 0.000001069 -0.000004405 -0.000001014 -0.000005254 0.000000265 -0.000003696 0.000002725 0.000003137 -0.000002583 0.000002947 0.000001777 -0.000003484 0.000004415 -0.000005335 0.000004392 -0.000002688 0.000000557 0.000004232 -0.000002496 0.000000448 0.000002998 -0.000000788 -0.000000684 0.000003156 -0.000000826 -0.000001098 0.000001874 -0.000000768 222.1326999999999 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211246 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26309.inp" -scrdir="/scratch/" chk=000211246-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211246 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000039 0.050080 0.013385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.821750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.1595418098 200 468 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 222.1326999999999 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644683 0.000000 2.691431 2.324895 0.000000 5.147732 4.580049 5.956521 0.000000 5.080226 5.658077 6.235682 2.318104 0.000000 1.466386 2.452379 2.467793 4.406788 4.982354 0.000000 2.427854 2.900514 3.652563 2.919053 3.703384 1.547786 0.000000 2.486837 3.118873 3.361616 5.300770 6.221358 1.550887 2.548185 0.000000 2.924623 3.392594 3.890134 2.464205 2.469805 2.577631 1.540930 3.939060 0.000000 2.414137 1.378585 1.256945 4.920620 5.536496 1.550647 2.583903 2.518592 3.094782 0.000000 2.777472 4.440735 4.138684 6.389289 7.059279 2.562501 3.590150 1.414889 4.905654 3.613610 0.000000 3.816502 3.094028 4.089172 5.423348 6.807725 2.587364 3.164182 1.418639 4.612810 3.103921 2.445663 0.000000 4.359837 4.453157 5.351764 1.266903 1.387044 3.928915 2.536250 5.082934 1.533903 4.476429 6.065330 5.524089 0.000000 4.189061 5.430270 5.316424 7.402546 8.274790 3.868584 4.770303 2.453387 6.186779 4.793983 1.413513 2.823536 7.233515 0.000000 4.937492 4.398039 5.277129 6.586183 8.059747 3.883643 4.457217 2.454223 5.955845 4.421807 2.822704 1.412047 6.784879 2.442716 0.000000 5.092992 5.418635 5.803895 7.494283 8.725798 4.390855 5.129337 2.840472 6.637928 5.127319 2.451542 2.451912 7.552414 1.413213 1.414494 0.000000 4.833896 1.487960 2.747071 5.650988 6.664473 3.825867 4.341265 4.423541 4.571822 2.432941 5.659757 4.266230 5.551075 6.560013 5.404560 6.456624 0.000000 2.656855 3.931251 4.503424 3.173330 3.810993 2.147169 1.105425 2.724938 2.180862 3.507104 3.426895 3.426682 2.823189 4.511481 4.509578 4.971029 5.399096 0.000000 3.392619 2.653592 4.083201 2.606261 4.061595 2.186877 1.102222 2.778073 2.171492 2.865489 4.015542 2.860082 2.715093 4.996573 4.125084 5.047328 4.059674 1.778168 0.000000 3.277920 2.832209 3.394602 2.895421 3.007456 2.809663 2.180086 4.247561 1.109368 2.719517 5.345226 4.806012 2.137122 6.635768 6.208597 7.007680 3.759400 3.095896 2.540510 0.000000 2.582684 4.093606 3.972192 3.344418 2.578567 2.828134 2.180106 4.249568 1.103928 3.452459 4.959665 5.186036 2.198220 6.313003 6.490522 6.978727 5.222531 2.514263 3.086142 1.783305 0.000000 2.335759 4.903234 4.149346 6.616936 6.920536 2.729846 3.780196 2.163490 4.867859 3.840008 1.093784 3.429657 6.097243 2.188518 3.916242 3.448537 6.109118 3.537187 4.457684 5.363358 4.676208 0.000000 4.213287 2.481697 4.070137 4.891237 6.492499 2.795349 3.067311 2.183454 4.363866 2.962584 3.440259 1.095284 5.140532 3.918800 2.174413 3.441572 3.587468 3.570188 2.449050 4.396697 5.122332 4.334708 0.000000 0.997660 3.684527 2.109121 5.886276 5.749350 2.004673 3.218268 2.924214 3.558402 2.317993 3.139921 4.206417 5.067356 4.495843 5.294046 5.417933 4.635218 3.609636 4.089193 3.642604 3.182975 2.655937 4.588742 0.000000 4.791227 6.442040 6.084412 8.299217 9.014294 4.737053 5.652514 3.443047 7.007499 5.695369 2.175400 3.919480 8.062668 1.095964 3.437963 2.179362 7.547609 5.285623 5.978210 7.509822 7.007506 2.520222 5.014752 5.044422 0.000000 5.925894 4.842586 6.023114 6.969950 8.662231 4.759544 5.179072 3.444484 6.643152 5.131876 3.918598 2.173914 7.337458 3.437499 1.095908 2.180133 5.689134 5.284135 4.648279 6.829938 7.291481 5.012078 2.497557 6.273225 4.346359 0.000000 6.154234 6.422456 6.828898 8.444253 9.741476 5.486663 6.186215 3.936331 7.706426 6.188471 3.445446 3.444918 8.566848 2.181786 2.182105 1.095859 7.384597 5.974504 6.053056 8.087387 8.052315 4.357772 4.345867 6.457118 2.514756 2.514200 0.000000 4.856445 5.921335 6.111767 3.238311 1.018250 5.044633 3.979777 6.377101 2.637208 5.587967 7.092620 7.143663 2.111461 8.375803 8.417290 8.974036 6.897964 4.070010 4.558957 3.145670 2.316199 6.803078 6.929180 5.448504 9.042478 9.112208 10.011435 0.000000 6.064421 6.456901 7.199889 2.546709 1.020115 5.899987 4.533198 7.063566 3.408481 6.456340 7.915331 7.546790 2.078122 9.074270 8.753258 9.457122 7.423102 4.565667 4.742456 3.894423 3.593585 7.817164 7.176617 6.758115 9.817553 9.286149 10.440671 1.759755 0.000000 5.666321 2.060067 3.807391 5.582046 6.871840 4.511280 4.752118 5.000541 4.985868 3.303683 6.319186 4.575248 5.710112 7.120524 5.631709 6.830946 1.098161 5.794876 4.231992 4.182867 5.789310 6.876097 3.698828 5.588832 8.158121 5.724718 7.702362 7.243735 7.518781 0.000000 4.935430 2.133181 2.692425 5.791177 6.467050 4.177766 4.646824 5.058967 4.528426 2.712703 6.236137 5.135260 5.521062 7.268090 6.349027 7.322003 1.102304 5.738235 4.537385 3.560081 5.052853 6.520356 4.519249 4.636338 8.208331 6.716221 8.290457 6.593053 7.239373 1.817760 0.000000 5.092793 2.131098 2.775144 6.610258 7.609470 4.160323 4.974124 4.486229 5.386594 2.740776 5.574092 4.289352 6.484747 6.340381 5.247701 6.204087 1.102378 5.964514 4.750284 4.651977 5.941393 6.057492 3.772411 4.751148 7.278070 5.516674 7.062986 7.788450 8.409335 1.818260 1.800447 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,16,14,15,11,12,9,7,8,13,10,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32OOO1O1NCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s2s3s6;s8;s8;s4s5s9;s11;s12;s14s15;s2;s7;s7;s9;s9;s11;s12;s1;s14;s15;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6093403 0.2880438 0.2531707 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= 8778 NPrTT= 44953 LenC2= 7961 LenP2D= 26092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.536365501781 -820.341848278731 0.194517223050 -820.774316585567 -0.432468306836 -820.776606203781 -0.002289618214 -820.846577664346 -0.069971460565 -820.914241654903 -0.067663990557 -820.915710490630 -0.001468835727 -820.915948653185 -0.000238162555 -820.915987611769 -0.000038958585 -820.915992875513 -0.000005263744 -820.915923111656 0.000069763857 -820.915922692869 0.000000418786 -820.915923464520 -0.000000771651 -820.915923625778 -0.000000161258 -820.915923654512 -0.000000028733 -820.915923656425 -0.000000001914 -820.915923656605 -0.000000000180 -820.915923656666 -0.000000000060 -820.915923656677 -0.000000000011 -820.915923657 19 8.169940600737e+02 -4.341355806450e+03 1.492286280910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084726. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 2.58D+02 6.98D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.04D+02 2.14D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 3.12D-01 4.53D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.95D-04 1.28D-03. 70 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.73D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.34D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 5.07D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.422 16.522 120.448 9.384 -8.192 144.377 258.742 35.715 191.322 21.346 -16.798 318.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.800S 2017-11-20T00:32:05.000+01:00 -18.82972 -18.78217 -18.76395 -18.72868 -14.02184 -10.04427 -10.00307 -9.98586 -9.96507 -9.91893 -9.90667 -9.90643 -9.90625 -9.90584 -9.90495 -9.90216 -9.90136 -1.03228 -0.95816 -0.94109 -0.93252 -0.82513 -0.77909 -0.73563 -0.69338 -0.67795 -0.67300 -0.63486 -0.57966 -0.54950 -0.54084 -0.52682 -0.51128 -0.49064 -0.48640 -0.47107 -0.44337 -0.43092 -0.42508 -0.42000 -0.40906 -0.39722 -0.39556 -0.38718 -0.37204 -0.36876 -0.35341 -0.35200 -0.33702 -0.32984 -0.32112 -0.31701 -0.30520 -0.30226 -0.29865 -0.28739 -0.27712 -0.25372 -0.23102 -0.22791 -0.22543 -0.22127 -0.19875 -0.06804 -0.03876 -0.03239 -0.01909 0.02275 0.04982 0.05449 0.08391 0.09274 0.09854 0.10233 0.12149 0.12412 0.13267 0.13503 0.13828 0.14348 0.15081 0.15928 0.16089 0.16755 0.17149 0.17546 0.18178 0.18492 0.20694 0.21650 0.22413 0.22767 0.23285 0.23729 0.24689 0.25777 0.26714 0.27615 0.27898 0.28577 0.29181 0.29689 0.30721 0.31860 0.33105 0.33778 0.34912 0.35143 0.35918 0.36703 0.37695 0.38492 0.38992 0.39642 0.40484 0.40494 0.41820 0.42775 0.43171 0.44679 0.46478 0.46976 0.47765 0.48832 0.49180 0.50171 0.51026 0.51872 0.53000 0.54344 0.56068 0.58786 0.59945 0.60999 0.63090 0.63832 0.66213 0.66973 0.68739 0.71477 0.72080 0.74006 0.75487 0.77639 0.80535 0.81234 0.81484 0.83228 0.83515 0.85089 0.87892 0.89915 0.90565 0.91350 0.92309 0.93458 0.93938 0.96239 0.98798 1.00086 1.02379 1.03705 1.04975 1.05826 1.06506 1.09127 1.11152 1.13731 1.14760 1.15397 1.17837 1.21177 1.26236 1.30288 1.32992 1.34329 1.35175 1.43605 1.50653 1.66064 1.68386 1.73796 1.81409 22.30195 22.44558 22.45376 22.49042 22.55729 22.55923 22.59571 22.64586 22.67043 22.68633 22.68975 22.78306 31.44450 41.48806 41.53779 41.55594 41.57950 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 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.481630 -0.260515 -0.248802 -0.264105 -0.620255 0.072024 -0.402979 0.373986 -0.530497 0.146094 -0.403419 -0.369919 0.231537 -0.220062 -0.239818 -0.240647 -0.501802 0.237645 0.268324 0.236569 0.251375 0.277328 0.257145 0.366082 0.226206 0.225610 0.228515 0.315742 0.333095 0.241701 0.247416 0.248059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.115548 -0.260515 -0.248802 -0.264105 0.028582 0.072024 0.102990 0.373986 -0.042554 0.146094 -0.126091 -0.112775 0.231537 0.006143 -0.014208 -0.012132 0.235375 0.00000 3.27746881e-01 6.68996785e-01 4.38732937e-01 1.69422278e+02 1.65216400e+01 1.20447718e+02 9.38446551e+00 -8.19205997e+00 1.44376887e+02 -7.9209 -0.0010 -0.0009 -0.0008 5.4072 9.6082 28.0462 29.9227 40.4535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0180 29.8002 40.4260 56.7046 65.3777 78.4648 96.0148 96.7066 167.4299 183.5739 198.6282 221.9389 255.5327 271.6763 305.3513 340.3340 354.0908 403.5157 419.4410 440.0872 492.8343 501.6687 513.0442 523.1806 548.1991 606.0709 616.1886 640.1053 674.7588 698.2176 710.8225 758.7917 772.3713 782.7687 851.1820 859.7956 882.6818 931.1895 934.6960 949.2598 984.5868 989.8082 1001.1504 1028.9329 1038.5991 1047.5706 1071.3072 1088.4645 1100.1014 1114.1185 1150.6582 1160.4588 1169.1390 1176.4797 1189.6439 1205.7031 1260.1534 1286.8171 1312.5861 1333.9512 1349.1482 1370.0351 1381.0267 1421.6185 1433.0806 1444.3197 1453.7995 1456.3586 1462.5848 1475.8188 1590.9684 1594.7677 1603.6549 1612.1851 1641.2537 2980.9639 3010.9247 3023.6248 3059.4705 3099.6830 3116.6002 3123.8700 3134.0005 3148.3064 3159.0078 3160.0073 3171.3146 3458.1206 3515.8897 3673.4939 5.6486 4.1814 4.2975 5.8259 4.3925 3.1583 1.9896 1.4363 4.3682 3.2082 5.9066 5.5123 4.3973 4.5908 3.5955 3.5520 6.7829 2.6855 2.5389 1.3105 2.4631 2.8238 1.9171 2.4189 2.3443 2.8656 6.3734 3.0903 2.3109 5.8611 1.7599 4.2860 1.7259 1.9463 3.8335 1.2530 4.1839 1.5503 5.6285 2.8110 1.4908 4.2720 1.3391 2.1604 2.0769 3.0329 1.8588 2.6490 2.0220 1.2656 1.4476 2.4413 1.2216 1.8025 1.2459 2.1885 1.4082 1.2528 1.3417 1.7976 1.4947 2.2966 8.5027 1.1992 2.2087 1.0957 1.0508 1.0969 1.0578 2.1543 6.1826 1.4461 7.3952 7.1525 3.5419 1.0632 1.0292 1.0626 1.0959 1.1009 1.1051 1.0847 1.0888 1.0934 1.1054 1.0971 1.0974 1.0647 1.0446 1.1043 0.0026 0.0022 0.0041 0.0110 0.0111 0.0115 0.0108 0.0079 0.0721 0.0637 0.1373 0.1600 0.1692 0.1996 0.1975 0.2424 0.5011 0.2576 0.2632 0.1495 0.3525 0.4187 0.2973 0.3901 0.4151 0.6202 1.4258 0.7460 0.6199 1.6835 0.5239 1.4540 0.6066 0.7026 1.6364 0.5457 1.9206 0.7920 2.8973 1.4924 0.8515 2.4660 0.7908 1.3476 1.3200 1.9610 1.2569 1.8491 1.4418 0.9256 1.1293 1.9370 0.9838 1.4699 1.0389 1.8744 1.3175 1.2223 1.3620 1.8846 1.6030 2.5398 9.5546 1.4280 2.6726 1.3467 1.3085 1.3707 1.3332 2.7645 9.2203 2.1669 11.2053 10.9532 5.6213 5.5667 5.4972 5.7234 6.0437 6.2321 6.3245 6.2367 6.3006 6.3854 6.4995 6.4548 6.5024 7.5014 7.6082 8.7801 12.2020 0.9471 4.3317 3.0075 0.7834 0.9871 0.4331 0.3688 11.3388 1.1377 0.1769 3.5423 6.1916 3.1485 4.2708 55.6746 5.8514 5.5257 4.4969 100.3236 4.6397 18.8451 74.1709 79.6459 81.7926 52.0239 0.4873 11.3257 39.5782 5.2299 67.1453 1.5977 45.0248 4.7599 0.7450 0.1414 7.0009 3.4724 12.2642 15.9729 0.3053 0.7558 1.1942 8.9441 36.9252 14.4332 37.6812 10.4644 49.4925 0.6640 4.0831 166.5051 5.1262 6.3623 7.3831 88.9458 0.9467 38.2518 0.2485 109.6957 31.0680 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