Gaussian 09 GINC-KIMIK2022 CBGUSER 000241997 EM64L-G09RevD.01 18-Jan-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 256.1720999999999 0 1 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9034.inp" -scrdir="/scratch/" chk=000241997.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 000241997 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 15 15 15 16 16 17 18 18 18 19 20 20 20 14 18 14 5 36 8 9 19 7 9 12 10 14 10 11 13 21 15 22 23 16 24 17 25 26 27 28 17 29 30 19 31 32 20 33 34 35 1.3869 1.4547 1.2059 1.39 1.016 1.3311 1.3911 1.3027 1.4354 1.4268 1.4283 1.3735 1.4911 1.4415 1.5074 1.4335 1.0917 1.526 1.1144 1.1097 1.3726 1.0954 1.3712 1.0915 1.0959 1.0967 1.0984 1.4262 1.09 1.0902 1.5156 1.1075 1.1104 1.491 1.1011 1.1 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 5 8 3 7 7 9 6 6 10 4 4 10 4 4 6 7 7 8 8 8 8 15 15 22 6 6 16 9 9 17 1 1 2 11 11 11 26 26 27 12 12 17 13 13 16 1 1 1 19 19 31 5 5 18 19 19 19 33 33 34 1 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 18 36 9 19 9 12 12 10 14 14 10 11 11 6 13 13 8 21 21 15 22 23 22 23 23 16 24 24 17 25 25 2 7 7 26 27 28 27 28 28 17 29 29 16 30 30 19 31 32 31 32 32 18 20 20 33 34 35 34 35 35 117.694 102.3671 119.0408 113.9862 116.9244 124.4215 118.654 120.2525 119.7701 119.977 122.2147 118.0113 119.7723 122.3295 117.8049 119.8653 119.2295 121.4354 119.3333 111.3305 109.9408 109.5447 109.6327 110.6236 105.6119 120.3943 118.8758 120.7248 119.7527 118.1406 122.1066 121.3671 108.7063 129.9207 112.1927 110.955 111.254 107.5277 107.4184 107.2595 120.7681 120.5794 118.6523 120.5619 120.7491 118.6888 108.8513 102.3232 109.9431 111.2733 113.0731 110.823 115.2835 127.0598 117.6376 111.8667 111.0241 111.3933 107.6043 107.8381 106.8855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 18 18 14 14 14 36 9 9 8 8 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 14 14 6 6 10 10 4 4 11 11 4 4 4 10 10 10 4 4 6 6 8 8 8 22 22 22 23 23 23 6 6 24 24 9 9 25 25 12 12 29 29 1 1 31 31 32 32 5 5 5 18 18 18 1 1 1 1 1 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 14 14 18 18 18 5 8 8 9 9 19 19 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 2 7 19 31 32 19 10 11 6 13 18 20 10 14 10 14 4 13 4 13 16 24 16 24 8 21 8 21 1 2 1 2 7 21 7 21 15 22 23 15 22 23 17 25 17 25 26 27 28 26 27 28 26 27 28 17 29 17 29 16 30 16 30 13 30 13 30 5 20 5 20 5 20 33 34 35 33 34 35 -3.1486 177.6565 -95.3521 146.8075 29.0102 178.011 -0.656 179.8324 -0.1259 -179.945 177.9677 -0.394 -0.8047 179.4331 179.1676 -0.5947 0.8465 -179.338 -179.1274 0.6881 179.4435 -1.3724 -0.5848 178.5994 0.0926 179.5922 179.8543 -0.646 -151.5372 29.3591 28.6999 -150.4038 0.6802 -178.8301 -179.8165 0.6732 -112.5749 9.1186 124.7501 67.9012 -170.4053 -54.7739 179.5047 -0.3956 -0.319 179.7807 -61.2551 178.445 59.1138 176.8725 56.5726 -62.7586 60.7974 -59.5025 -178.8336 0.1088 179.9232 -179.0601 0.7542 -0.167 179.9949 179.7293 -0.1088 0.2773 -179.8813 -179.5406 0.3008 143.4473 -38.0284 -104.5316 73.9926 20.9541 -160.5217 -151.3536 88.4227 -30.5749 30.3186 -89.9051 151.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10080 LenP2D= 32182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00048 0.00198 0.00363 0.00413 0.00499 0.01222 0.01573 0.01649 0.01673 0.01691 0.01711 0.01826 0.01903 0.01935 0.01967 0.01996 0.02040 0.02097 0.02104 0.02171 0.02269 0.02306 0.04287 0.05179 0.05524 0.05559 0.05646 0.06223 0.06713 0.06888 0.07287 0.07424 0.09237 0.11501 0.12620 0.13677 0.14649 0.15861 0.15935 0.15986 0.16000 0.16004 0.16007 0.16028 0.16044 0.16071 0.16245 0.16484 0.21323 0.21593 0.22011 0.22260 0.22861 0.23404 0.23801 0.24372 0.24601 0.24979 0.24999 0.25066 0.25888 0.26974 0.27853 0.29844 0.30339 0.31336 0.32015 0.32287 0.32617 0.32644 0.32811 0.33325 0.33446 0.33597 0.33709 0.33859 0.33964 0.34119 0.34305 0.34454 0.34577 0.34648 0.34806 0.34881 0.35166 0.37354 0.38910 0.39091 0.40322 0.41169 0.41712 0.44862 0.45768 0.46480 0.48612 0.48962 0.49877 0.50784 0.57211 0.70034 0.96512 RFO step: Lambda=-2.53500917D-08. 1 2 3 0.00340295 0.00000892 0.00000000 0.00000776 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.66360 2.82914 2.36896 2.77244 1.87423 2.55271 2.62487 2.48833 2.73967 2.75011 2.71096 2.65053 2.83344 2.70738 2.86698 2.70613 2.06375 2.93429 2.08569 2.09144 2.64207 2.06288 2.63678 2.06755 2.08935 2.08790 2.08673 2.70183 2.07052 2.07009 2.86206 2.08604 2.08253 2.84992 2.08503 2.09340 2.08023 2.03836 1.77924 2.06869 1.93952 2.03148 2.18682 2.06486 2.07217 2.12822 2.08280 2.12801 2.05028 2.10439 2.15485 2.03871 2.08962 2.11115 2.08446 2.08758 1.94918 1.89021 1.91929 1.90866 1.90975 1.88557 2.10314 2.07504 2.10501 2.10399 2.04535 2.13385 2.13057 1.93994 2.21259 1.94319 1.93077 1.92613 1.88611 1.88567 1.89031 2.11258 2.08472 2.08589 2.09218 2.09917 2.09183 1.91310 1.81611 1.91673 1.94012 1.93396 1.94033 1.98278 2.21381 2.08640 1.91698 1.92659 1.93776 1.88213 1.91840 1.88085 -0.05260 3.10189 -1.87106 2.33581 0.25751 3.09801 -0.00247 3.10527 -0.00158 3.13802 3.10307 -0.01732 -0.00280 3.14022 -3.13760 0.00542 0.00420 -3.13535 3.13950 -0.00005 3.13526 -0.00930 0.00058 3.13920 -0.00090 -3.14136 3.13930 -0.00116 -3.08976 0.06547 0.05326 -3.07468 0.00378 -3.13895 -3.10293 0.03752 -1.63459 0.46812 2.52493 1.47363 -2.70685 -0.65003 -3.14049 0.00110 -0.00081 3.14079 -1.05511 3.13050 1.03883 3.13619 1.03861 -1.05306 1.07405 -1.02353 -3.11520 -0.00027 3.14117 -3.13884 0.00260 0.00113 -3.14085 -3.14046 0.00075 -0.00060 3.14138 3.14115 -0.00006 2.13988 -1.02123 -2.14524 0.97684 0.02165 -3.13945 -2.49474 1.71535 -0.36933 0.66919 -1.40391 2.79460 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00020 -0.00009 0.00013 -0.00002 0.00000 -0.00004 -0.00006 0.00002 -0.00001 0.00005 -0.00001 0.00010 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00010 -0.00001 0.00002 -0.00006 0.00008 0.00002 -0.00007 0.00005 -0.00012 0.00001 0.00021 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00005 -0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00018 0.00028 -0.00002 -0.00006 0.00006 -0.00007 -0.00003 0.00033 -0.00030 -0.00012 0.00002 0.00019 -0.00038 -0.00008 0.00037 -0.00008 -0.00023 -0.00222 -0.00221 -0.00227 0.00033 -0.00003 -0.00013 -0.00002 0.00012 0.00015 0.00022 -0.00008 -0.00007 -0.00005 -0.00005 0.00007 -0.00007 0.00005 -0.00009 0.00003 -0.00001 0.00005 0.00001 0.00003 0.00006 0.00003 0.00005 0.00075 0.00058 0.00075 0.00059 0.00002 0.00000 0.00012 0.00010 0.00057 0.00051 0.00054 0.00048 0.00041 0.00044 -0.00006 -0.00009 0.00007 0.00004 0.00007 0.00003 0.00005 0.00010 0.00006 0.00008 0.00011 0.00008 0.00009 0.00000 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00084 -0.00090 -0.00065 -0.00070 -0.00074 -0.00080 0.00611 0.00664 0.00605 0.00618 0.00672 0.00613 0.00010 0.00004 0.00000 -0.00007 -0.00001 -0.00005 0.00007 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00011 -0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00005 0.00008 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00006 -0.00001 -0.00005 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00009 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0.00001 0.00002 0.00004 0.00000 0.00000 0.00007 0.00002 0.00001 -0.00003 0.00008 0.00001 -0.00008 0.00009 -0.00006 -0.00002 0.00022 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 0.00012 -0.00014 0.00000 -0.00003 0.00002 -0.00001 0.00006 -0.00004 -0.00006 0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00005 -0.00007 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00006 -0.00005 -0.00027 0.00043 -0.00002 -0.00006 0.00006 -0.00012 -0.00005 0.00036 -0.00031 -0.00025 -0.00002 0.00021 -0.00035 -0.00001 0.00041 0.00021 0.00033 -0.00422 -0.00425 -0.00434 0.00004 -0.00005 -0.00010 -0.00001 -0.00003 0.00024 0.00007 -0.00006 0.00003 -0.00002 0.00007 0.00007 0.00009 0.00003 0.00005 -0.00007 -0.00014 -0.00003 -0.00010 0.00000 0.00003 -0.00009 -0.00006 0.00104 0.00117 0.00113 0.00125 0.00006 0.00003 0.00011 0.00008 -0.00103 -0.00099 -0.00096 -0.00107 -0.00104 -0.00101 -0.00002 -0.00002 -0.00004 -0.00004 0.00008 0.00007 0.00006 0.00005 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00007 0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00105 -0.00088 -0.00072 -0.00056 -0.00088 -0.00072 0.00704 0.00763 0.00700 0.00685 0.00745 0.00682 2.66364 2.82897 2.36887 2.77249 1.87420 2.55266 2.62490 2.48829 2.73969 2.75007 2.71100 2.65050 2.83354 2.70744 2.86698 2.70614 2.06375 2.93428 2.08568 2.09144 2.64205 2.06288 2.63677 2.06755 2.08937 2.08791 2.08675 2.70188 2.07053 2.07009 2.86213 2.08606 2.08254 2.84989 2.08511 2.09341 2.08016 2.03844 1.77918 2.06868 1.93974 2.03150 2.18681 2.06486 2.07216 2.12818 2.08285 2.12803 2.05040 2.10425 2.15486 2.03869 2.08964 2.11113 2.08452 2.08753 1.94912 1.89024 1.91928 1.90870 1.90974 1.88557 2.10313 2.07502 2.10503 2.10398 2.04531 2.13390 2.13062 1.93987 2.21260 1.94319 1.93081 1.92616 1.88610 1.88564 1.89027 2.11259 2.08477 2.08582 2.09218 2.09923 2.09177 1.91283 1.81654 1.91671 1.94006 1.93402 1.94020 1.98273 2.21417 2.08609 1.91674 1.92657 1.93797 1.88178 1.91840 1.88126 -0.05239 3.10222 -1.87528 2.33157 0.25317 3.09805 -0.00253 3.10517 -0.00160 3.13800 3.10331 -0.01725 -0.00285 3.14025 -3.13762 0.00549 0.00427 -3.13526 3.13954 0.00000 3.13519 -0.00944 0.00054 3.13910 -0.00091 -3.14133 3.13921 -0.00122 -3.08872 0.06664 0.05440 -3.07343 0.00384 -3.13892 -3.10283 0.03760 -1.63562 0.46713 2.52397 1.47256 -2.70788 -0.65104 -3.14051 0.00108 -0.00084 3.14075 -1.05502 3.13057 1.03889 3.13625 1.03865 -1.05303 1.07408 -1.02352 -3.11519 -0.00026 3.14116 -3.13877 0.00265 0.00113 -3.14083 -3.14046 0.00077 -0.00059 3.14137 3.14118 -0.00005 2.13882 -1.02211 -2.14596 0.97629 0.02077 -3.14017 -2.48770 1.72298 -0.36233 0.67605 -1.39646 2.80142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.020760 0.003403 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.785683e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 15 15 15 16 16 17 18 18 18 19 20 20 20 14 18 14 5 36 8 9 19 7 9 12 10 14 10 11 13 21 15 22 23 16 24 17 25 26 27 28 17 29 30 19 31 32 20 33 34 35 1.4095 1.4971 1.2536 1.4671 0.9918 1.3508 1.389 1.3168 1.4498 1.4553 1.4346 1.4026 1.4994 1.4327 1.5171 1.432 1.0921 1.5528 1.1037 1.1067 1.3981 1.0916 1.3953 1.0941 1.1056 1.1049 1.1043 1.4297 1.0957 1.0954 1.5145 1.1039 1.102 1.5081 1.1033 1.1078 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 5 8 3 7 7 9 6 6 10 4 4 10 4 4 6 7 7 8 8 8 8 15 15 22 6 6 16 9 9 17 1 1 2 11 11 11 26 26 27 12 12 17 13 13 16 1 1 1 19 19 31 5 5 18 19 19 19 33 33 34 1 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 18 36 9 19 9 12 12 10 14 14 10 11 11 6 13 13 8 21 21 15 22 23 22 23 23 16 24 24 17 25 25 2 7 7 26 27 28 27 28 28 17 29 29 16 30 30 19 31 32 31 32 32 18 20 20 33 34 35 34 35 35 116.7893 101.9429 118.5275 111.1264 116.3955 125.2954 118.308 118.7263 121.9378 119.3359 121.9263 117.4724 120.5726 123.4639 116.8098 119.7262 120.9599 119.4308 119.6093 111.6796 108.301 109.967 109.358 109.4207 108.035 120.5008 118.891 120.608 120.5497 117.19 122.2603 122.0728 111.1505 126.772 111.3366 110.6249 110.3592 108.0664 108.0411 108.3065 121.0419 119.4457 119.5124 119.8734 120.2738 119.8529 109.6125 104.0553 109.8207 111.1609 110.808 111.1725 113.6049 126.8421 119.5422 109.835 110.3856 111.0257 107.838 109.9164 107.765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 18 18 14 14 14 36 9 9 8 8 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 14 14 6 6 10 10 4 4 11 11 4 4 4 10 10 10 4 4 6 6 8 8 8 22 22 22 23 23 23 6 6 24 24 9 9 25 25 12 12 29 29 1 1 31 31 32 32 5 5 5 18 18 1 1 1 1 1 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 14 14 18 18 18 5 8 8 9 9 19 19 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 2 7 19 31 32 19 10 11 6 13 18 20 10 14 10 14 4 13 4 13 16 24 16 24 8 21 8 21 1 2 1 2 7 21 7 21 15 22 23 15 22 23 17 25 17 25 26 27 28 26 27 28 26 27 28 17 29 17 29 16 30 16 30 13 30 13 30 5 20 5 20 5 20 33 34 35 33 34 -3.0137 177.7254 -107.2039 133.8323 14.754 177.5029 -0.1416 177.9189 -0.0908 179.7955 177.7927 -0.9921 -0.1602 179.9216 -179.7712 0.3105 0.2409 -179.6422 179.8803 -0.0028 179.6372 -0.5329 0.033 179.8629 -0.0518 -179.9868 179.8686 -0.0664 -177.0304 3.7514 3.0518 -176.1664 0.2163 -179.8489 -177.785 2.1498 -93.6553 26.8211 144.6679 84.4328 -155.0908 -37.244 -179.937 0.0631 -0.0462 179.9538 -60.4531 179.3643 59.5203 179.6907 59.5081 -60.3359 61.5386 -58.644 -178.488 -0.0153 179.976 -179.8422 0.1491 0.0647 -179.9572 -179.9354 0.0427 -0.0342 179.9876 179.9744 -0.0037 122.6058 -58.512 -122.9133 55.9689 1.2406 -179.8772 -142.9379 98.282 -21.1609 38.342 -80.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262498 0.000000 4.612492 5.025457 0.000000 4.927294 5.177167 8.843807 0.000000 3.514220 3.918971 1.390023 8.068397 0.000000 3.629200 3.043948 7.042529 2.468610 6.247172 0.000000 2.339562 2.446522 6.352743 2.822726 5.415085 1.435370 0.000000 4.112770 4.837562 8.320137 1.331082 7.462076 2.800633 2.428586 0.000000 4.732851 4.442642 8.278309 1.391115 7.542659 1.426833 2.439446 2.346214 0.000000 2.697303 3.590902 7.065052 2.428019 6.117412 2.435871 1.373541 1.441460 2.774844 0.000000 5.045999 6.125748 9.293624 2.434853 8.438909 4.307978 3.803761 1.507356 3.722173 2.551028 0.000000 4.255207 2.953456 6.859958 3.748867 6.158881 1.428317 2.533416 4.225920 2.455694 3.768873 5.732753 0.000000 6.030533 5.432905 9.190960 2.418787 8.559264 2.475442 3.761972 3.638045 1.433501 4.208140 4.850986 2.825628 0.000000 1.386929 1.205899 5.174042 4.313767 4.102414 2.531630 1.491122 3.803495 3.814383 2.481280 5.031897 2.985425 5.006088 0.000000 5.448521 6.456474 9.944646 3.450639 8.938726 5.064868 4.410837 2.504804 4.625470 3.156913 1.525962 6.450410 5.760479 5.455720 0.000000 5.610687 4.260477 7.906870 4.198168 7.332603 2.430625 3.770485 5.008002 2.807828 4.865125 6.471478 1.372597 2.429632 4.357481 7.254377 0.000000 6.380048 5.353417 9.021839 3.673452 8.461518 2.824874 4.258019 4.770588 2.426105 5.044800 6.097800 2.433335 1.371192 5.210444 6.956714 1.426242 0.000000 1.454678 2.703802 3.646275 6.375097 2.383414 4.891522 3.707673 5.557924 6.100752 4.135772 6.417509 5.246997 7.336772 2.432069 6.710900 6.594801 7.534750 0.000000 2.416208 3.438699 2.258610 6.989439 1.302674 5.402723 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85933 0.94526 0.89084 1.00192 1.18902 1.25371 0.18551 0.34995 0.46823 1.13244 0.85921 0.97164 0.84997 1.28012 1.10790 1.02631 0.38801 0.22200 0.36585 1.13246 0.85928 0.96030 0.93688 1.14048 1.19890 1.05854 0.37339 0.42103 0.33156 1.15975 0.83026 0.88866 0.75145 1.13153 0.93051 0.86788 0.27691 0.03968 0.13044 1.16008 0.82991 0.92293 0.76932 0.91875 1.05599 0.83621 0.18336 0.28868 0.07819 1.17429 0.81371 0.75272 0.45339 0.90347 0.89387 0.83237 -0.13505 -0.05280 0.09870 1.17430 0.81376 0.75439 0.43273 0.88505 0.90421 0.84013 -0.04726 -0.03801 0.08718 1.17443 0.81396 0.77092 0.36790 0.88354 0.87549 0.79867 0.10305 -0.01911 0.09758 1.17436 0.81377 0.76409 0.40456 0.91695 0.84536 0.82670 0.07163 0.15156 0.14452 1.17433 0.81387 0.75134 0.57360 0.92244 0.88323 0.82589 0.11665 0.12006 0.22880 1.17423 0.81420 0.72299 0.66573 0.93514 0.88057 0.87196 0.22213 0.14494 0.06535 1.17434 0.81396 0.75248 0.55922 0.94982 0.87289 0.81121 0.17367 0.10663 0.14065 1.17437 0.81398 0.75596 0.53410 0.92447 0.88805 0.81039 0.19513 0.07411 0.16097 1.17451 0.81368 0.80092 0.24358 0.90229 0.84187 0.74591 0.09513 0.07210 0.16199 1.17422 0.81437 0.72804 0.67242 0.92834 0.93134 0.86049 0.23238 0.23359 0.11866 1.17438 0.81407 0.75427 0.53689 0.90333 0.89834 0.81911 -0.00859 0.18373 0.18467 1.17439 0.81410 0.75660 0.52979 0.91094 0.88769 0.82070 0.05812 0.06652 0.19879 1.17437 0.81412 0.74707 0.65919 0.68308 0.99882 0.92444 0.04475 0.20019 0.12667 1.17440 0.81411 0.77329 0.31865 0.83258 0.84865 0.87847 0.07727 0.10816 0.01288 1.17413 0.81437 0.72420 0.70139 0.94036 0.89191 0.92542 0.21870 0.18052 0.19782 0.51186 0.21595 0.50673 0.25381 0.51101 0.27854 0.50952 0.20769 0.51339 0.21976 0.51612 0.26387 0.51404 0.25994 0.51254 0.24980 0.51809 0.24712 0.51815 0.24596 0.51122 0.25930 0.50156 0.23489 0.50555 0.23398 0.50597 0.25325 0.50456 0.23571 0.47114 0.14757 1.3299 1.2752 -0.0345 1.8429 -108.7913 -111.7517 -111.2314 2.9981 -0.3061 -10.7845 1.8002 -1.1603 -0.6399 2.9981 -0.3061 -10.7845 60.1015 37.1118 31.6015 -13.7576 -26.1018 48.5724 -5.8527 4.3631 29.4360 1.0531 -5339.3957 -1750.3854 -1432.5120 -145.3168 -100.2720 43.5967 402.0846 -237.7513 470.7401 -1205.0759 -1128.1239 -482.7946 -12.0018 -63.3222 -5.6745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331254 0.000000 4.608226 5.199880 0.000000 5.013999 5.241469 8.838868 0.000000 3.428139 3.893882 1.467109 7.961830 0.000000 3.764586 3.026103 7.381348 2.505303 6.334615 0.000000 2.400007 2.463759 6.379522 2.869150 5.305396 1.449773 0.000000 4.128190 4.921861 8.052853 1.350836 7.196787 2.836751 2.467263 0.000000 4.859392 4.466625 8.544001 1.389021 7.590418 1.455293 2.468936 2.355068 0.000000 2.697556 3.685054 6.785155 2.433977 5.840183 2.454343 1.402603 1.432684 2.771853 0.000000 5.028023 6.240716 8.803540 2.453027 8.062019 4.353320 3.854043 1.517140 3.735067 2.562303 0.000000 4.458291 2.910442 7.563827 3.779389 6.484066 1.434576 2.561883 4.266601 2.481116 3.805659 5.782182 0.000000 6.185912 5.439839 9.660481 2.402989 8.727259 2.497058 3.789222 3.641210 1.432021 4.203394 4.852975 2.845728 0.000000 1.409515 1.253599 5.239931 4.367410 4.014443 2.578734 1.499393 3.832862 3.871354 2.505227 5.065470 3.073519 5.072423 0.000000 5.555494 6.825688 9.674604 3.332314 8.809059 5.108098 4.579053 2.540328 4.528495 3.347775 1.552757 6.490167 5.574661 5.677529 0.000000 5.848580 4.244900 8.789657 4.222518 7.768684 2.459422 3.820167 5.051850 2.835346 4.909620 6.518936 1.398123 2.445085 4.470406 7.217940 0.000000 6.597826 5.356266 9.772267 3.690604 8.808169 2.863535 4.310229 4.808029 2.455375 5.078065 6.134098 2.461813 1.395326 5.313690 6.830075 1.429749 0.000000 1.497114 2.764280 3.688747 6.499449 2.371677 5.041813 3.790570 5.621072 6.255709 4.192637 6.453282 5.463758 7.522293 2.475938 6.907508 6.855308 7.779203 0.000000 2.461167 3.682998 2.297580 7.160198 1.316769 5.817830 4.597076 6.250804 6.974061 4.888248 6.983302 6.237619 8.229679 3.413802 7.655191 7.593359 8.499124 1.514539 0.000000 3.065708 4.820971 2.754669 7.236826 2.527793 6.382489 5.071084 6.173988 7.320071 4.960334 6.609221 7.055201 8.645741 4.227801 7.331214 8.394570 9.117413 2.611635 1.508111 0.000000 2.291050 3.949798 6.327174 3.407501 5.427689 3.447916 2.159929 2.188915 3.863352 1.092091 2.767341 4.710532 5.294416 2.697410 3.393402 5.903397 6.154587 3.687026 4.320045 4.195866 0.000000 5.979342 7.026780 9.558142 2.545089 8.893452 4.819320 4.583090 2.138097 3.919996 3.418319 1.103699 6.200293 4.793807 5.899852 2.182964 6.746538 6.151416 7.421574 7.867640 7.453599 3.764387 0.000000 4.798277 6.331319 8.214294 3.300627 7.597858 4.860198 4.103022 2.161789 4.469236 2.728536 1.106742 6.284422 5.676856 5.100716 2.186033 7.151675 6.899352 6.122466 6.469107 5.892390 2.552285 1.788681 0.000000 4.141321 2.163227 6.906950 4.675860 5.769890 2.182408 2.808906 4.942206 3.469574 4.193605 6.446531 1.091631 3.937353 2.741965 7.119658 2.168087 3.453664 4.891717 5.673898 6.674450 4.927545 6.979171 6.828151 0.000000 7.021768 6.470541 10.541637 2.572295 9.656365 3.470670 4.631592 3.920715 2.163235 4.785104 4.864817 3.939273 1.094099 6.005941 5.541319 3.454139 2.184883 8.414606 9.094569 9.389055 5.848008 4.579393 5.768851 5.030881 0.000000 4.927318 6.334459 9.161047 3.797495 8.222312 5.069961 4.322475 2.818497 4.788526 3.145284 2.209700 6.407865 5.958335 5.195861 1.105635 7.282969 7.095926 6.181303 7.034466 6.772300 2.965205 3.110649 2.553817 6.893701 6.100695 0.000000 6.407979 7.841752 10.342056 4.269849 9.560089 6.175776 5.611659 3.497767 5.540959 4.316437 2.200096 7.570787 6.527921 6.663010 1.104870 8.278370 7.826614 7.698309 8.357913 7.872191 4.214828 2.527198 2.524142 8.203270 6.384692 1.789088 0.000000 6.085026 7.034166 10.377733 3.159958 9.430253 5.033483 4.782464 2.795651 4.281286 3.758256 2.196243 6.329592 5.125390 5.985365 1.104252 6.889872 6.374224 7.472405 8.336472 8.161353 4.053844 2.528200 3.103922 7.048182 4.990786 1.788302 1.790684 0.000000 6.534306 4.653727 9.130073 5.317818 8.115066 3.449424 4.714977 6.129175 3.930990 5.899242 7.606035 2.159026 3.432189 5.127847 8.284436 1.095674 2.188167 7.379565 8.098194 9.023848 6.849639 7.840440 8.217781 2.492614 4.358840 8.307896 9.352706 7.939850 0.000000 7.685762 6.357062 10.742773 4.567112 9.804799 3.958864 5.405627 5.771726 3.450702 6.142798 7.018050 3.447060 2.165193 6.386524 7.681827 2.191669 1.095442 8.843580 9.549076 10.181004 7.225789 6.923809 7.826652 4.350200 2.531654 8.015681 8.639003 7.139935 2.514777 0.000000 2.064612 3.609252 4.336860 6.942197 3.133776 5.710236 4.389080 5.952012 6.837068 4.565002 6.604710 6.236846 8.150409 3.218445 6.841196 7.628840 8.492970 1.103883 2.172427 2.885668 3.888803 7.640654 6.237624 5.715828 8.993949 5.992324 7.552887 7.445821 8.189014 9.566995 0.000000 2.138849 2.294198 3.900474 6.853888 2.439798 5.053539 4.011452 6.144365 6.396089 4.720780 7.141428 5.188995 7.545479 2.532878 7.574306 6.537785 7.609103 1.102026 2.166591 3.536429 4.419833 8.085825 6.935220 4.442662 8.513958 6.851897 8.441588 8.018667 6.919290 8.631890 1.819826 0.000000 2.648221 4.676011 3.711962 6.319633 3.327623 5.751450 4.401548 5.194236 6.544566 4.062660 5.534565 6.604911 7.908525 3.834160 6.276309 7.926754 8.511797 2.753390 2.149649 1.103349 3.235721 6.378729 4.793410 6.381065 8.580434 5.768267 6.797962 7.133846 8.659190 9.584118 2.988496 3.788408 0.000000 3.714130 5.594933 3.259877 8.016094 3.115349 7.255762 5.883363 6.869887 8.178114 5.669349 7.157542 7.960793 9.540735 5.008277 7.710475 9.325809 10.049167 3.055072 2.159969 1.107778 4.782630 8.050960 6.387699 7.558057 10.265709 7.058223 8.160957 8.588049 9.959224 11.126047 2.939378 3.990243 1.787002 0.000000 3.915837 5.424880 2.369609 7.701968 2.719726 6.878378 5.670601 6.703830 7.772449 5.582930 7.123813 7.499378 9.039121 4.904030 8.002416 8.778754 9.485409 3.515679 2.162745 1.100812 4.906069 7.862591 6.353907 7.129478 9.762081 7.551812 8.508845 8.850558 9.377656 10.516647 3.929491 4.310587 1.804622 1.784127 0.000000 5.267179 5.473488 0.991799 9.420125 1.933466 7.785091 6.907288 8.730632 9.002530 7.460174 9.577091 7.793505 10.031801 5.717598 10.471891 8.951798 10.013369 4.303703 3.072613 3.728126 7.095255 10.309187 9.043212 7.055343 10.952013 9.967278 11.184095 11.123759 9.178345 10.937389 5.007773 4.283218 4.659089 4.217320 3.336974 0.000000 0.4686383 0.1864818 0.1441292 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= 222 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9971 LenP2D= 31714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.811616220790 -914.822639276265 -0.011023055476 -915.013998781111 -0.191359504845 -914.420967919140 0.593030861970 -915.096500087359 -0.675532168219 -915.144234543856 -0.047734456497 -915.147430956679 -0.003196412823 -915.147650092201 -0.000219135522 -915.147697406984 -0.000047314783 -915.147702087077 -0.000004680093 -915.147742268229 -0.000040181152 -915.147742164618 0.000000103611 -915.147742558486 -0.000000393869 -915.147742692788 -0.000000134302 -915.147742705797 -0.000000013009 -915.147742706505 -0.000000000708 -915.147742706598 -0.000000000093 -915.147742706623 -0.000000000025 -915.147742707 18 9.116363364829e+02 -5.083832201790e+03 1.782913856133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23226862e-01 5.01721908e-01 -1.35822442e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008042851 0.017964803 -0.004079846 0.016054555 -0.069966524 0.003685004 0.031836731 -0.009135228 0.034005143 -0.012846434 -0.006601437 0.009007178 -0.010886571 -0.016888231 -0.035729746 0.003410994 -0.006173242 -0.000647373 0.007946747 -0.017947109 0.006469685 0.009744393 0.006153894 -0.002309892 -0.012784232 0.006660576 -0.000234367 -0.011046405 0.017414499 -0.006575166 -0.006411618 0.009159179 0.009001521 0.019271924 0.002836366 -0.007748890 -0.002865330 0.017285929 -0.009810677 -0.018383433 0.055390175 -0.003882065 -0.002106658 0.001723008 -0.009213211 -0.011145331 -0.008621362 0.010042127 0.000903833 -0.016492075 0.010055853 0.010965100 -0.001418142 -0.008718272 -0.006123128 0.000927181 -0.006568170 -0.003707339 0.006359429 0.013183910 0.001156967 -0.000817257 0.000413418 0.005415035 -0.005619408 -0.000451723 0.001391768 -0.000799807 -0.002259114 -0.002255521 -0.000019194 0.000477472 -0.000972800 0.001800240 -0.000749525 0.005846093 -0.001414334 -0.002177586 -0.001091040 0.004962106 -0.002471844 -0.002809625 -0.003339633 0.000055711 0.001813881 -0.003121682 0.001288099 -0.003241847 -0.001085518 0.001876398 0.003629866 -0.002589971 0.000732918 0.003950383 0.004616420 0.003876400 0.000504438 -0.000934526 -0.002635156 0.003036224 0.004286878 -0.000910305 0.002369108 -0.000702339 0.000661710 -0.012527877 0.016146334 0.002340382 0.069966524 0.012755016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.163411483523 -915.163447584640 -0.000036101117 -915.163459342817 -0.000011758177 -915.163454254030 0.000005088787 -915.163460051409 -0.000005797378 -915.163460081919 -0.000000030511 -915.163460188895 -0.000000106976 -915.163460193474 -0.000000004579 -915.163460193929 -0.000000000455 -915.163460194003 -0.000000000074 -915.163460194014 -0.000000000011 -915.163460194 11 9.107870563441e+02 -5.032530428160e+03 1.757860588127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815000 -18.805594 -18.771801 -14.058841 -14.002930 -10.042873 -9.969225 -9.956940 -9.950969 -9.947542 -9.947443 -9.934209 -9.924422 -9.914958 -9.913832 -9.909425 -9.907146 -9.903666 -9.901899 -9.889653 -1.015432 -0.985853 -0.940154 -0.873582 -0.813368 -0.778792 -0.755115 -0.716252 -0.689831 -0.674191 -0.668502 -0.656088 -0.608172 -0.584433 -0.569968 -0.542553 -0.528263 -0.496511 -0.477756 -0.473608 -0.467156 -0.447073 -0.432207 -0.424652 -0.420959 -0.405799 -0.403617 -0.398262 -0.390487 -0.388504 -0.378261 -0.375525 -0.373567 -0.366215 -0.363032 -0.342295 -0.340059 -0.334987 -0.325834 -0.319302 -0.310559 -0.302643 -0.302281 -0.298442 -0.278729 -0.269521 -0.242721 -0.236737 -0.232267 -0.226598 -0.214163 -0.207818 -0.113483 -0.058491 -0.054428 -0.047592 -0.003473 0.012646 0.042965 0.054363 0.067807 0.092879 0.094705 0.105197 0.107523 0.116216 0.125213 0.126369 0.131576 0.135207 0.139210 0.144362 0.147932 0.153790 0.160471 0.166683 0.170936 0.175170 0.180310 0.192646 0.194641 0.201083 0.203429 0.207824 0.210570 0.222766 0.234406 0.239816 0.244938 0.247852 0.250938 0.263389 0.265629 0.273488 0.276516 0.281993 0.289926 0.294475 0.298566 0.307857 0.316570 0.328063 0.336583 0.340827 0.345651 0.346566 0.350819 0.359756 0.364942 0.374687 0.374799 0.386005 0.390136 0.393727 0.405510 0.409298 0.415252 0.422491 0.431033 0.436228 0.437546 0.450567 0.464616 0.472703 0.479790 0.489864 0.492816 0.498119 0.516764 0.523736 0.537759 0.546014 0.556413 0.560621 0.572315 0.581687 0.588139 0.594241 0.621173 0.629290 0.664081 0.670510 0.676077 0.678690 0.695002 0.702328 0.716852 0.758554 0.759527 0.787008 0.795888 0.819723 0.832353 0.851297 0.866130 0.885562 0.896733 0.913460 0.928902 0.949374 0.964451 0.972351 0.975168 0.986446 0.998246 1.016248 1.034099 1.048324 1.082249 1.092281 1.098065 1.112296 1.114820 1.138110 1.140991 1.144632 1.156842 1.159258 1.177780 1.210255 1.224286 1.250201 1.260546 1.339589 1.361755 1.372691 1.424777 1.462503 1.502576 1.567478 1.696020 1.771185 22.277930 22.417113 22.469716 22.500491 22.561992 22.570854 22.587224 22.601890 22.623552 22.628696 22.656481 22.682311 22.702652 22.750763 22.777011 31.456020 31.554907 41.428247 41.501321 41.552736 29.115811 29.118524 29.116681 22.047992 22.045246 15.955906 15.957760 15.955134 15.954915 15.953301 15.953539 15.953289 15.952434 15.955608 15.955431 15.953978 15.953833 15.955676 15.956859 15.957782 2.479700 2.484719 2.800822 1.803210 2.126737 1.573760 1.664899 1.499920 1.739760 1.675953 1.593230 1.519201 1.670918 1.536090 1.542649 1.522658 1.767413 1.633490 1.422077 1.389425 1.497870 1.636271 1.513130 1.586886 1.397188 1.579513 1.715969 1.218191 1.261145 1.299378 1.215089 1.429134 1.303527 1.417870 1.593772 1.196729 1.339805 1.648355 1.277580 1.501670 1.805899 1.123954 1.611607 1.168103 1.357938 2.351593 2.365541 2.174113 1.251067 2.086512 1.309539 1.942262 1.779398 2.016781 1.497768 1.727261 1.907300 2.593016 1.765621 2.074171 1.891960 1.353892 1.149707 1.117978 1.145412 1.281044 1.596350 1.878595 1.244404 1.279483 1.465228 1.575223 1.098328 1.236097 1.005706 1.302180 1.112523 1.306593 1.450401 1.371384 1.479567 1.515061 1.551965 1.519606 1.363883 1.474031 1.283926 1.404384 1.218408 1.222690 1.487779 1.507060 1.457324 1.425442 1.791469 1.497203 1.444016 1.431149 1.769255 1.622168 1.554708 1.748618 1.466209 1.999564 1.799914 2.015571 1.895347 1.924359 1.670662 1.773343 1.840993 1.984672 1.737522 1.696600 1.776144 1.854022 2.234696 2.400295 2.155999 2.051060 2.433734 1.922007 2.333251 1.744605 2.056063 1.917741 1.652485 2.381047 1.962202 2.044418 2.575950 2.697251 2.348318 2.537441 2.056902 2.249216 2.312110 2.153525 2.448281 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85928 0.94811 0.90715 0.98627 1.18745 1.23819 0.20618 0.38687 0.44226 1.13253 0.85915 0.97445 0.86727 1.28087 1.05832 1.03819 0.41935 0.24354 0.37625 1.13253 0.85925 0.96410 0.93776 1.18551 1.12151 1.06902 0.43790 0.38743 0.33990 1.15979 0.83023 0.88980 0.76721 1.13116 0.94290 0.84082 0.24977 0.00216 0.20204 1.16030 0.82970 0.93719 0.81100 0.84335 1.07658 0.81916 0.19495 0.26073 0.12697 1.17434 0.81375 0.75131 0.47806 0.89816 0.90488 0.80132 -0.15465 -0.09768 0.15016 1.17434 0.81381 0.75154 0.47372 0.88006 0.91112 0.81202 -0.07520 -0.07429 0.16549 1.17445 0.81395 0.77036 0.37313 0.88273 0.89268 0.77204 0.07774 -0.06271 0.14925 1.17438 0.81378 0.76419 0.41373 0.92472 0.85339 0.79943 0.05550 0.13195 0.18448 1.17436 0.81387 0.75206 0.58557 0.93737 0.90202 0.77747 0.12976 0.12136 0.22745 1.17425 0.81420 0.72373 0.67458 0.93808 0.87095 0.86929 0.20524 0.14392 0.08238 1.17437 0.81398 0.75295 0.57810 0.96202 0.88396 0.77177 0.14634 0.08888 0.18821 1.17440 0.81399 0.75583 0.54962 0.92846 0.90338 0.77725 0.18571 0.04600 0.19021 1.17462 0.81372 0.80082 0.26631 0.88324 0.82087 0.73764 0.08023 0.08183 0.14719 1.17427 0.81438 0.72733 0.68189 0.92376 0.92640 0.84727 0.23218 0.22741 0.12246 1.17442 0.81409 0.75489 0.54574 0.90759 0.91444 0.77923 -0.03400 0.17118 0.22108 1.17442 0.81413 0.75624 0.54252 0.92230 0.89991 0.78057 0.06840 0.04886 0.21867 1.17439 0.81410 0.74591 0.67978 0.67318 0.98207 0.94168 0.04127 0.15831 0.16725 1.17446 0.81409 0.77790 0.32307 0.80453 0.89995 0.83278 0.11165 0.02338 0.02870 1.17417 0.81436 0.72521 0.70805 0.93702 0.85488 0.95136 0.20471 0.13936 0.24422 0.51107 0.21350 0.51048 0.25411 0.51320 0.27949 0.50792 0.19376 0.51221 0.22284 0.51113 0.27213 0.51101 0.26686 0.50963 0.25388 0.51546 0.25335 0.51537 0.25130 0.51137 0.26028 0.50279 0.22355 0.50558 0.25075 0.50307 0.25964 0.50384 0.22474 0.48403 0.14180 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294163 -0.249929 -0.434892 -0.015882 -0.059934 0.280347 0.167397 0.156391 -0.115566 -0.421290 -0.496619 -0.360585 -0.324847 0.193528 -0.677334 -0.248653 -0.226026 -0.377950 0.209468 -0.753335 0.275424 0.235413 0.207310 0.298328 0.264948 0.216741 0.222125 0.236493 0.231189 0.233334 0.228354 0.273662 0.243668 0.237295 0.271421 0.374171 0.00000 4.98702666e-01 5.29163877e-01 -2.81641253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2676 1.3450 -0.7159 1.9820 -108.5940 -111.4504 -111.6861 6.2433 -2.0857 -7.5782 1.9828 -0.8735 -1.1093 6.2433 -2.0857 -7.5782 33.9367 46.1615 27.9858 -27.8611 -14.5967 38.5486 28.0405 8.2845 14.3469 5.0609 -6086.2681 -2104.7039 -1020.6450 -248.5238 -114.5140 -190.1343 362.4264 -123.7851 438.7021 -1398.3189 -1050.8041 -515.2924 -0.2439 -118.6845 -123.6431 0 -915.1634602 5.407E-9 1.178E-5 1.4741604,-0.6494538,-0.8247066,4.6417294,-1.5506868,-5.6341907 C01 [X(C15H16N2O3)] 0.4987027 0.5291639 -0.2816413 @ -0.000010565 0.000029008 0.000025017 0.000000338 0.000018833 -0.000018683 0.000008714 -0.000016399 -0.000004324 0.000010764 0.000022303 -0.000009567 0.000009275 0.000009155 -0.000002615 -0.000013173 0.000008261 -0.000000226 -0.000007762 0.000018243 -0.000007425 -0.000040794 -0.000010548 0.000027596 0.000015867 -0.000022426 0.000006847 0.000016972 -0.000012839 -0.000008709 0.000004433 0.000007147 -0.000010320 -0.000000562 -0.000013285 0.000009208 -0.000003677 -0.000004405 0.000003436 0.000016530 -0.000038645 0.000011191 0.000001398 0.000002800 0.000011058 0.000009573 0.000004091 -0.000002010 -0.000008134 0.000004019 0.000001115 0.000029426 -0.000005680 -0.000025263 -0.000028756 -0.000009619 0.000023639 -0.000008915 0.000016383 -0.000006570 -0.000004907 0.000003374 -0.000001635 0.000000286 -0.000002358 0.000000886 -0.000000297 -0.000001834 0.000004149 -0.000003694 0.000001795 -0.000003392 0.000002398 0.000004688 -0.000000139 0.000001242 -0.000001387 -0.000001481 -0.000002850 0.000001568 -0.000001151 -0.000002642 -0.000000736 -0.000001098 -0.000002592 -0.000001976 0.000001969 0.000003369 -0.000004474 0.000002618 -0.000000672 -0.000005673 -0.000004503 -0.000001623 0.000001953 0.000001629 0.000001316 -0.000012647 -0.000003618 0.000005687 0.000006446 -0.000005801 0.000010126 -0.000000825 -0.000008650 -0.000006102 0.000005689 -0.000003178 256.1720999999999 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241997 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26007.inp" -scrdir="/scratch/" chk=000241997-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 000241997 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000035 0.094919 0.028882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313890e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.7193297253 232 544 232 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331254 0.000000 4.608226 5.199879 0.000000 5.013998 5.241469 8.838867 0.000000 3.428139 3.893882 1.467109 7.961830 0.000000 3.764587 3.026104 7.381348 2.505303 6.334615 0.000000 2.400007 2.463760 6.379523 2.869149 5.305396 1.449773 0.000000 4.128190 4.921861 8.052853 1.350835 7.196787 2.836752 2.467263 0.000000 4.859392 4.466625 8.544001 1.389022 7.590419 1.455293 2.468936 2.355068 0.000000 2.697556 3.685054 6.785155 2.433976 5.840183 2.454344 1.402602 1.432684 2.771853 0.000000 5.028023 6.240716 8.803541 2.453026 8.062019 4.353321 3.854043 1.517140 3.735067 2.562303 0.000000 4.458291 2.910442 7.563827 3.779390 6.484066 1.434576 2.561883 4.266601 2.481116 3.805659 5.782183 0.000000 6.185912 5.439840 9.660481 2.402990 8.727259 2.497058 3.789222 3.641211 1.432021 4.203395 4.852975 2.845729 0.000000 1.409515 1.253598 5.239931 4.367409 4.014443 2.578734 1.499393 3.832862 3.871353 2.505227 5.065470 3.073518 5.072423 0.000000 5.555493 6.825688 9.674604 3.332314 8.809059 5.108098 4.579052 2.540329 4.528495 3.347775 1.552757 6.490167 5.574662 5.677529 0.000000 5.848580 4.244900 8.789658 4.222518 7.768685 2.459422 3.820167 5.051850 2.835346 4.909620 6.518936 1.398124 2.445085 4.470406 7.217940 0.000000 6.597827 5.356267 9.772268 3.690605 8.808170 2.863535 4.310229 4.808029 2.455375 5.078065 6.134098 2.461814 1.395326 5.313690 6.830075 1.429750 0.000000 1.497114 2.764279 3.688747 6.499448 2.371677 5.041813 3.790570 5.621071 6.255708 4.192637 6.453282 5.463758 7.522293 2.475937 6.907507 6.855307 7.779203 0.000000 2.461167 3.682997 2.297580 7.160198 1.316769 5.817830 4.597076 6.250803 6.974061 4.888248 6.983302 6.237618 8.229679 3.413802 7.655190 7.593359 8.499124 1.514539 0.000000 3.065707 4.820970 2.754669 7.236825 2.527793 6.382489 5.071083 6.173987 7.320071 4.960333 6.609221 7.055200 8.645741 4.227800 7.331213 8.394570 9.117413 2.611634 1.508111 0.000000 2.291050 3.949798 6.327175 3.407500 5.427689 3.447917 2.159929 2.188915 3.863352 1.092090 2.767341 4.710532 5.294416 2.697410 3.393401 5.903397 6.154588 3.687026 4.320045 4.195866 0.000000 5.979342 7.026780 9.558142 2.545089 8.893452 4.819321 4.583090 2.138097 3.919997 3.418319 1.103698 6.200294 4.793808 5.899852 2.182964 6.746539 6.151416 7.421574 7.867640 7.453598 3.764387 0.000000 4.798276 6.331319 8.214295 3.300627 7.597858 4.860199 4.103022 2.161789 4.469237 2.728536 1.106742 6.284423 5.676856 5.100716 2.186033 7.151675 6.899353 6.122466 6.469107 5.892390 2.552285 1.788682 0.000000 4.141322 2.163228 6.906950 4.675860 5.769891 2.182407 2.808906 4.942205 3.469574 4.193605 6.446531 1.091630 3.937352 2.741965 7.119658 2.168087 3.453664 4.891717 5.673898 6.674450 4.927544 6.979171 6.828152 0.000000 7.021768 6.470541 10.541637 2.572295 9.656365 3.470669 4.631591 3.920715 2.163234 4.785103 4.864817 3.939273 1.094099 6.005940 5.541319 3.454139 2.184882 8.414605 9.094569 9.389054 5.848008 4.579393 5.768851 5.030880 0.000000 4.927318 6.334459 9.161047 3.797495 8.222313 5.069961 4.322475 2.818497 4.788526 3.145285 2.209700 6.407865 5.958335 5.195861 1.105634 7.282969 7.095927 6.181303 7.034466 6.772300 2.965205 3.110649 2.553817 6.893701 6.100694 0.000000 6.407978 7.841752 10.342056 4.269849 9.560089 6.175776 5.611659 3.497767 5.540959 4.316437 2.200096 7.570787 6.527922 6.663010 1.104870 8.278371 7.826614 7.698309 8.357913 7.872191 4.214828 2.527197 2.524142 8.203270 6.384692 1.789089 0.000000 6.085026 7.034166 10.377733 3.159957 9.430253 5.033483 4.782464 2.795651 4.281286 3.758256 2.196243 6.329592 5.125391 5.985365 1.104252 6.889872 6.374224 7.472404 8.336472 8.161352 4.053843 2.528200 3.103922 7.048182 4.990786 1.788302 1.790684 0.000000 6.534306 4.653728 9.130073 5.317818 8.115067 3.449423 4.714977 6.129175 3.930990 5.899242 7.606035 2.159027 3.432188 5.127847 8.284436 1.095673 2.188167 7.379565 8.098194 9.023847 6.849639 7.840441 8.217782 2.492614 4.358840 8.307896 9.352707 7.939850 0.000000 7.685762 6.357063 10.742773 4.567112 9.804800 3.958864 5.405627 5.771726 3.450702 6.142798 7.018050 3.447060 2.165192 6.386523 7.681827 2.191669 1.095442 8.843580 9.549076 10.181004 7.225788 6.923809 7.826653 4.350200 2.531654 8.015681 8.639003 7.139934 2.514777 0.000000 2.064611 3.609251 4.336861 6.942196 3.133777 5.710236 4.389080 5.952011 6.837068 4.565002 6.604710 6.236845 8.150409 3.218445 6.841195 7.628840 8.492970 1.103883 2.172428 2.885667 3.888803 7.640654 6.237624 5.715828 8.993948 5.992324 7.552887 7.445820 8.189013 9.566994 0.000000 2.138850 2.294198 3.900475 6.853888 2.439799 5.053539 4.011453 6.144365 6.396090 4.720781 7.141429 5.188995 7.545480 2.532879 7.574306 6.537785 7.609104 1.102027 2.166591 3.536428 4.419834 8.085826 6.935221 4.442662 8.513958 6.851898 8.441588 8.018668 6.919291 8.631890 1.819826 0.000000 2.648220 4.676010 3.711962 6.319632 3.327622 5.751450 4.401548 5.194235 6.544566 4.062660 5.534565 6.604910 7.908525 3.834160 6.276308 7.926754 8.511797 2.753389 2.149649 1.103349 3.235721 6.378729 4.793410 6.381065 8.580433 5.768268 6.797962 7.133846 8.659190 9.584118 2.988496 3.788408 0.000000 3.714130 5.594932 3.259877 8.016093 3.115348 7.255762 5.883363 6.869887 8.178114 5.669348 7.157542 7.960792 9.540735 5.008277 7.710475 9.325809 10.049167 3.055071 2.159970 1.107778 4.782630 8.050960 6.387699 7.558057 10.265708 7.058223 8.160957 8.588049 9.959224 11.126047 2.939378 3.990243 1.787002 0.000000 3.915837 5.424880 2.369609 7.701967 2.719726 6.878378 5.670601 6.703830 7.772450 5.582930 7.123814 7.499378 9.039121 4.904031 8.002416 8.778755 9.485410 3.515679 2.162745 1.100813 4.906069 7.862591 6.353907 7.129478 9.762081 7.551813 8.508845 8.850558 9.377656 10.516647 3.929491 4.310587 1.804621 1.784126 0.000000 5.267179 5.473487 0.991798 9.420125 1.933465 7.785091 6.907288 8.730631 9.002530 7.460174 9.577091 7.793505 10.031801 5.717598 10.471891 8.951798 10.013369 4.303703 3.072612 3.728126 7.095255 10.309187 9.043212 7.055343 10.952012 9.967278 11.184095 11.123759 9.178345 10.937389 5.007773 4.283217 4.659088 4.217319 3.336974 0.000000 C15H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:15,20,11,16,17,12,13,10,18,19,8,6,7,9,14,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:36OO1ON2N2C3C3C3C3C3CC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s4;s4s6;s7s8;s8;s6;s9;s1s2s7;s11;s12;s13s16;s1;s5s18;s19;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s18;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686383 0.1864818 0.1441292 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= 11628 NPrTT= 59808 LenC2= 9971 LenP2D= 31714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.832427847287 -914.782929233239 0.049498614047 -914.994048104571 -0.211118871332 -915.084130369137 -0.090082264566 -915.154141541766 -0.070011172629 -915.161821586215 -0.007680044449 -915.163188295873 -0.001366709658 -915.163415759127 -0.000227463254 -915.163444057843 -0.000028298716 -915.163476814183 -0.000032756340 -915.163476910258 -0.000000096075 -915.163477248975 -0.000000338716 -915.163477336523 -0.000000087548 -915.163477381257 -0.000000044734 -915.163477386847 -0.000000005591 -915.163477387067 -0.000000000220 -915.163477387114 -0.000000000047 -915.163477387075 0.000000000040 -915.163477387 18 9.107868643255e+02 -5.032529824373e+03 1.757860152935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605169. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.34D+02 1.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.66D+02 3.10D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.29D-01 7.21D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.47D-04 1.31D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.66D-08 2.86D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.44D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.27D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.167 -11.869 242.037 -11.495 -1.601 113.149 426.927 -16.122 520.812 -40.587 -15.257 195.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2687.400S 2018-01-18T20:22:15.000+01:00 -18.81500 -18.80560 -18.77181 -14.05885 -14.00293 -10.04288 -9.96923 -9.95694 -9.95097 -9.94755 -9.94745 -9.93422 -9.92443 -9.91497 -9.91384 -9.90943 -9.90716 -9.90367 -9.90190 -9.88966 -1.01543 -0.98586 -0.94016 -0.87358 -0.81337 -0.77880 -0.75512 -0.71626 -0.68983 -0.67419 -0.66851 -0.65609 -0.60817 -0.58443 -0.56997 -0.54256 -0.52827 -0.49651 -0.47776 -0.47361 -0.46716 -0.44707 -0.43221 -0.42465 -0.42096 -0.40580 -0.40362 -0.39826 -0.39049 -0.38851 -0.37826 -0.37553 -0.37357 -0.36622 -0.36304 -0.34230 -0.34006 -0.33499 -0.32584 -0.31931 -0.31056 -0.30265 -0.30228 -0.29845 -0.27873 -0.26952 -0.24273 -0.23674 -0.23227 -0.22660 -0.21416 -0.20782 -0.11348 -0.05850 -0.05443 -0.04760 -0.00348 0.01264 0.04296 0.05437 0.06780 0.09288 0.09470 0.10519 0.10751 0.11620 0.12520 0.12636 0.13157 0.13517 0.13921 0.14435 0.14791 0.15378 0.16044 0.16667 0.17091 0.17516 0.18030 0.19263 0.19462 0.20107 0.20343 0.20780 0.21055 0.22273 0.23440 0.23976 0.24491 0.24785 0.25093 0.26333 0.26559 0.27348 0.27649 0.28195 0.28991 0.29447 0.29853 0.30783 0.31648 0.32803 0.33655 0.34081 0.34563 0.34654 0.35080 0.35972 0.36492 0.37464 0.37476 0.38595 0.39010 0.39373 0.40548 0.40927 0.41525 0.42249 0.43102 0.43619 0.43752 0.45060 0.46462 0.47273 0.47980 0.48987 0.49285 0.49812 0.51674 0.52373 0.53776 0.54601 0.55641 0.56062 0.57231 0.58168 0.58813 0.59425 0.62117 0.62928 0.66406 0.67054 0.67609 0.67869 0.69500 0.70232 0.71687 0.75855 0.75951 0.78703 0.79586 0.81971 0.83235 0.85128 0.86613 0.88557 0.89674 0.91346 0.92890 0.94937 0.96444 0.97235 0.97516 0.98641 0.99823 1.01621 1.03408 1.04831 1.08225 1.09228 1.09805 1.11228 1.11481 1.13811 1.14103 1.14461 1.15684 1.15925 1.17776 1.21026 1.22428 1.25016 1.26052 1.33960 1.36173 1.37266 1.42474 1.46247 1.50258 1.56747 1.69600 1.77117 22.27792 22.41711 22.46971 22.50048 22.56199 22.57085 22.58722 22.60188 22.62355 22.62869 22.65647 22.68230 22.70265 22.75076 22.77700 31.45602 31.55491 41.42825 41.50132 41.55273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294061 -0.249830 -0.434889 -0.015840 -0.059878 0.280279 0.167443 0.156478 -0.115672 -0.421419 -0.496745 -0.360598 -0.324787 0.193262 -0.677350 -0.248676 -0.225995 -0.377917 0.209412 -0.753335 0.275553 0.235423 0.207345 0.298358 0.264949 0.216755 0.222138 0.236496 0.231205 0.233339 0.228336 0.273692 0.243655 0.237289 0.271413 0.374171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.294061 -0.249830 -0.060717 -0.015840 -0.059878 0.280279 0.167443 0.156478 -0.115672 -0.145865 -0.053977 -0.062240 -0.059839 0.193262 -0.001961 -0.017472 0.007345 0.124111 0.209412 -0.000977 0.00000 -5.20727010e-01 5.78779643e-01 4.31552598e-02 2.40166844e+02 -1.18694660e+01 2.42037408e+02 -1.14948413e+01 -1.60066119e+00 1.13149240e+02 -10.7440 -2.0491 -0.0005 -0.0004 0.0005 4.7687 7.9881 26.3270 32.3467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8567 26.3125 32.3113 35.2242 41.9625 63.0091 79.9807 104.5320 130.6603 178.9507 190.5656 200.4131 229.5778 237.1499 275.8218 288.5113 302.5828 340.1871 352.9686 376.7234 393.7092 418.1267 456.9766 465.1697 488.5697 518.2300 519.6975 552.8735 572.0475 625.2158 625.6535 686.7827 704.6317 730.2894 749.2709 781.3340 786.8866 798.0024 807.9866 821.3059 864.5226 888.3445 895.1218 924.3653 939.2179 953.8954 969.6528 983.1976 998.4432 1007.3813 1023.3913 1027.6201 1055.7662 1056.1987 1066.6252 1100.8315 1137.3910 1177.6019 1195.4085 1221.3791 1238.8891 1249.3738 1255.6540 1277.9791 1306.8085 1311.9228 1331.3764 1350.3694 1355.6403 1377.0716 1383.4649 1387.9817 1413.5111 1447.8774 1454.4514 1459.3334 1465.0142 1467.1195 1473.6137 1485.9583 1502.5083 1544.0032 1578.1602 1618.7451 1620.8040 1627.9462 2982.2215 2984.8518 2998.8921 3026.8556 3062.9456 3072.7876 3083.1822 3092.3877 3110.4612 3123.4187 3133.2523 3150.6800 3170.4494 3180.5323 3188.1019 3566.8279 4.4459 6.8799 3.9394 3.1771 2.7515 1.2635 3.8798 4.7435 3.8920 4.4194 4.8814 1.4433 5.2894 3.3996 5.3493 3.1161 2.6118 4.4703 3.1027 3.3486 2.5712 3.4445 2.0468 4.3513 4.3802 3.9368 3.0717 4.2550 5.4818 4.3618 5.4350 4.0013 4.2233 5.2732 4.9411 1.4342 1.4799 3.4231 4.2133 3.4834 6.7498 4.4373 1.5404 3.7569 1.4906 1.7244 6.2236 1.3542 2.8512 1.3169 1.5991 2.1158 1.8490 1.8872 1.6925 2.8085 1.8416 1.2911 1.4666 1.2692 1.3777 1.8546 1.7137 2.0839 1.7632 1.4618 2.8640 1.6950 2.9362 4.1077 1.2451 1.2550 2.7743 1.0865 2.8812 1.0748 1.0939 1.0595 1.0459 1.0944 3.8289 7.4668 7.4739 6.1676 7.1027 8.4417 1.0348 1.0407 1.0624 1.0582 1.0992 1.0920 1.0997 1.1019 1.1060 1.1000 1.0866 1.0915 1.0978 1.0919 1.0953 1.0674 0.0001 0.0028 0.0024 0.0023 0.0029 0.0030 0.0146 0.0305 0.0391 0.0834 0.1044 0.0342 0.1643 0.1126 0.2398 0.1528 0.1409 0.3048 0.2277 0.2800 0.2348 0.3548 0.2518 0.5547 0.6160 0.6229 0.4888 0.7663 1.0569 1.0046 1.2535 1.1120 1.2354 1.6570 1.6344 0.5159 0.5399 1.2843 1.6206 1.3844 2.9723 2.0631 0.7272 1.8913 0.7747 0.9245 3.4477 0.7713 1.6746 0.7874 0.9868 1.3164 1.2143 1.2404 1.1345 2.0053 1.4037 1.0549 1.2348 1.1156 1.2459 1.7056 1.5919 2.0053 1.7741 1.4823 2.9910 1.8211 3.1792 4.5895 1.4040 1.4245 3.2659 1.3420 3.5911 1.3486 1.3833 1.3437 1.3381 1.4238 5.0929 10.4877 10.9673 9.5219 10.9934 13.1814 5.4222 5.4628 5.6294 5.7122 6.0757 6.0747 6.1592 6.2083 6.3046 6.3226 6.2849 6.3840 6.5015 6.5078 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