Gaussian 09 GINC-KIMIK2020 CBGUSER 000214300 EM64L-G09RevD.01 25-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 239.59359999999987 0 1 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31645.inp" -scrdir="/scratch/" chk=000214300.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 000214300 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 35 16 16 14 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 34.9688527 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 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 3 0 0 2 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 13 15 15 15 16 16 17 17 14 8 15 9 7 9 20 10 28 29 8 9 11 10 18 19 12 21 22 13 23 14 24 14 25 16 26 27 17 30 31 32 1.7267 1.37 1.4678 1.2249 1.4798 1.3925 1.0191 1.4914 1.0158 1.0167 1.4139 1.495 1.4043 1.5451 1.1164 1.1128 1.4042 1.1115 1.1128 1.397 1.0983 1.3941 1.0858 1.395 1.0891 1.497 1.1063 1.1053 1.3296 1.0948 1.0828 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 10 10 28 8 8 9 4 4 4 10 10 18 2 2 6 3 3 4 5 5 5 7 7 21 6 6 13 8 8 14 11 11 14 1 1 12 2 2 2 16 16 26 15 15 17 16 16 31 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 9 20 20 28 29 29 9 11 11 10 18 19 18 19 19 6 12 12 4 6 6 7 21 22 21 22 22 13 23 23 14 24 24 14 25 25 12 13 13 16 26 27 26 27 27 17 30 30 31 32 32 118.9742 120.2802 116.9031 121.5267 110.1331 110.4593 106.7903 125.4651 118.2048 116.3025 110.9979 109.1881 108.9531 109.9572 110.4272 107.2289 114.6379 123.7711 121.5907 120.8836 121.6511 117.3544 108.1361 108.3419 113.906 110.2096 109.4679 106.756 121.4001 118.4995 120.0992 117.6741 122.0763 120.2496 118.4121 120.6334 120.9538 118.4046 118.8856 122.7098 103.1381 108.4765 108.1134 112.4166 113.2626 110.9553 122.8544 114.3412 122.8029 122.845 124.3549 112.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 9 9 9 20 20 20 7 7 20 20 28 28 28 29 29 29 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 18 18 18 19 19 19 2 2 6 6 6 6 23 23 8 8 24 24 11 11 25 25 2 2 26 26 27 27 15 15 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 8 8 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 6 12 16 26 27 10 18 19 10 18 19 3 6 3 6 7 21 22 7 21 22 2 12 2 12 3 4 3 4 13 23 13 23 5 21 22 5 21 22 5 21 22 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 17 30 17 30 17 30 31 32 31 32 179.2063 -0.5945 -177.121 -57.7238 62.6764 84.1497 -37.2277 -154.0418 -83.0773 155.5453 38.7312 6.2331 -177.5338 172.8594 -10.9076 -175.0386 -55.5952 63.037 67.2412 -173.3154 -54.6833 -0.9214 178.8842 -178.9376 0.868 -153.2464 30.5514 24.8035 -151.3988 -1.1018 178.5056 -179.2995 0.3079 172.4668 54.209 -62.918 -66.6083 175.134 58.007 51.5234 -66.7344 176.1386 179.6066 -0.3402 -0.1808 179.8724 0.6416 -179.6499 -178.9596 0.7488 179.7799 -0.31 -0.2723 179.6378 179.9961 0.0864 0.2886 -179.6211 -172.3764 8.053 70.9878 -108.5828 -55.7707 124.6587 -179.4829 0.4655 0.0517 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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= 9316 NPrTT= 46761 LenC2= 8197 LenP2D= 26380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00228 0.00239 0.00588 0.00650 0.00828 0.01180 0.01596 0.01689 0.01848 0.01987 0.02002 0.02071 0.02080 0.02095 0.02145 0.02147 0.02160 0.02498 0.02921 0.03140 0.03366 0.04081 0.04323 0.04754 0.05392 0.05469 0.06645 0.07359 0.08668 0.09323 0.11194 0.12355 0.12822 0.13895 0.14234 0.15768 0.15944 0.15992 0.16001 0.16003 0.16018 0.16071 0.16114 0.21458 0.21719 0.21947 0.22123 0.22219 0.22588 0.23726 0.24551 0.24844 0.24973 0.25021 0.25327 0.27937 0.28663 0.30078 0.32079 0.32209 0.32293 0.32402 0.32519 0.32766 0.33083 0.33156 0.33769 0.33873 0.34464 0.34600 0.34891 0.35308 0.35635 0.35808 0.36536 0.39670 0.41549 0.43975 0.44266 0.44694 0.44950 0.45723 0.45934 0.46272 0.47686 0.51034 0.60026 0.80204 0.87893 RFO step: Lambda=-2.66764771D-07. 1 2 3 0.00254368 0.00000922 0.00000000 0.00000412 0.00000234 0.00000234 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 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 3.44685 2.66263 2.80935 2.41352 2.77550 2.60474 1.93887 2.78809 1.93404 1.93690 2.70230 2.86643 2.67696 2.92922 2.08850 2.08616 2.67727 2.09098 2.10440 2.66239 2.06953 2.65694 2.06275 2.65620 2.06460 2.84298 2.09693 2.09197 2.56089 2.07563 2.06955 2.07300 2.07621 2.11696 2.10906 2.05695 2.00293 1.98538 1.95350 2.21452 2.05279 2.01587 1.96750 1.88483 1.91233 1.89924 1.90419 1.89438 2.05194 2.12149 2.10975 2.13080 2.09923 2.05301 1.90811 1.89001 1.99907 1.90576 1.88397 1.87526 2.14122 2.02775 2.11421 2.07239 2.12615 2.08463 2.05348 2.11780 2.11191 2.06225 2.08423 2.13671 1.87221 1.88912 1.91106 1.93483 1.94694 1.90844 2.15880 2.02121 2.10280 2.11959 2.12579 2.03781 3.11460 -0.02811 -3.04051 -0.95185 1.12720 1.52103 -0.57772 -2.63810 -1.59784 2.58660 0.52622 0.00813 3.13177 3.12766 -0.03189 -2.81403 -0.73937 1.35268 1.18779 -3.02074 -0.92869 0.00993 -3.13055 -3.13451 0.00819 -3.10294 0.05627 0.04145 -3.08253 -0.00427 3.13651 3.13479 -0.00761 -3.10961 1.10872 -0.92478 -1.01916 -3.08402 1.16567 1.04492 -1.01994 -3.05343 3.13685 -0.01158 -0.00589 3.12886 -0.00188 -3.14103 3.14056 0.00141 3.14070 -0.00061 0.00579 -3.13553 -3.13688 0.00443 0.00227 -3.13960 -2.15014 1.02068 2.07388 -1.03849 -0.05742 3.11339 -3.10062 0.03698 0.01044 -3.13514 0.00000 0.00005 -0.00003 -0.00010 -0.00001 0.00003 0.00000 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0.00062 0.00087 0.00087 -0.00061 -0.00076 -0.00064 -0.00079 -0.00139 -0.00122 -0.00119 -0.00148 -0.00131 -0.00128 -0.00041 -0.00001 -0.00040 0.00000 -0.00010 0.00004 -0.00011 0.00004 0.00005 -0.00016 0.00006 -0.00016 0.00057 0.00053 0.00057 0.00051 0.00047 0.00050 0.00048 0.00044 0.00047 0.00036 0.00011 -0.00006 -0.00031 -0.00004 -0.00028 0.00018 -0.00006 -0.00005 0.00007 0.00019 0.00032 0.00010 -0.00002 0.00034 0.00022 -0.00121 -0.00070 -0.00115 -0.00064 -0.00094 -0.00043 0.00053 0.00137 -0.00001 0.00084 0.00013 0.00006 -0.00015 -0.00008 -0.00006 0.00008 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 -0.00012 0.00012 0.00001 0.00000 0.00005 0.00012 -0.00008 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00002 0.00037 0.00008 -0.00019 0.00010 -0.00022 -0.00017 -0.00030 0.00013 0.00003 -0.00016 0.00001 -0.00031 0.00014 0.00022 -0.00007 0.00002 -0.00007 0.00011 -0.00004 -0.00004 -0.00005 0.00010 -0.00005 0.00003 0.00014 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0.00042 0.00018 0.00027 0.00004 -0.00170 -0.00142 -0.00196 -0.00168 -0.00161 -0.00133 0.00028 0.00054 -0.00002 0.00025 3.44708 2.66275 2.80916 2.41341 2.77541 2.60490 1.93883 2.78804 1.93410 1.93699 2.70229 2.86634 2.67706 2.92911 2.08855 2.08615 2.67739 2.09100 2.10457 2.66237 2.06952 2.65696 2.06270 2.65617 2.06459 2.84297 2.09696 2.09201 2.56089 2.07561 2.06958 2.07303 2.07661 2.11707 2.10887 2.05702 2.00279 1.98511 1.95327 2.21456 2.05282 2.01580 1.96743 1.88462 1.91245 1.89924 1.90436 1.89436 2.05181 2.12162 2.10975 2.13080 2.09924 2.05301 1.90799 1.89001 1.99933 1.90586 1.88378 1.87519 2.14120 2.02765 2.11433 2.07230 2.12628 2.08458 2.05346 2.11785 2.11188 2.06224 2.08413 2.13681 1.87239 1.88939 1.91110 1.93452 1.94683 1.90839 2.15867 2.02116 2.10298 2.11968 2.12585 2.03765 3.11047 -0.03314 -3.03874 -0.95021 1.12898 1.52359 -0.57498 -2.63528 -1.59527 2.58935 0.52904 0.00764 3.13166 3.12716 -0.03201 -2.81859 -0.74387 1.34827 1.18396 -3.02450 -0.93236 0.00925 -3.13035 -3.13512 0.00847 -3.10357 0.05527 0.04074 -3.08360 -0.00419 3.13651 3.13494 -0.00754 -3.10979 1.10854 -0.92483 -1.01965 -3.08450 1.16532 1.04451 -1.02034 -3.05371 3.13738 -0.01166 -0.00629 3.12785 -0.00219 -3.14119 3.14034 0.00134 3.14064 -0.00044 0.00631 -3.13477 -3.13646 0.00461 0.00255 -3.13956 -2.15185 1.01926 2.07192 -1.04017 -0.05903 3.11207 -3.10034 0.03752 0.01043 -3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000026 0.009168 0.002545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.309991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 13 15 15 15 16 16 17 17 14 8 15 9 7 9 20 10 28 29 8 9 11 10 18 19 12 21 22 13 23 14 24 14 25 16 26 27 17 30 31 32 1.824 1.409 1.4866 1.2772 1.4687 1.3784 1.026 1.4754 1.0234 1.025 1.43 1.5168 1.4166 1.5501 1.1052 1.1039 1.4168 1.1065 1.1136 1.4089 1.0951 1.406 1.0916 1.4056 1.0925 1.5044 1.1096 1.107 1.3552 1.0984 1.0952 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 7 9 10 10 28 8 8 9 4 4 4 10 10 18 2 2 6 3 3 4 5 5 5 7 7 21 6 6 13 8 8 14 11 11 14 1 1 12 2 2 2 16 16 26 15 15 17 16 16 31 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 9 20 20 28 29 29 9 11 11 10 18 19 18 19 19 6 12 12 4 6 6 7 21 22 21 22 22 13 23 23 14 24 24 14 25 25 12 13 13 16 26 27 26 27 27 17 30 30 31 32 32 118.9581 121.2929 120.8402 117.8547 114.7595 113.7537 111.9275 126.8824 117.6165 115.5009 112.7292 107.9927 109.5686 108.8186 109.102 108.5399 117.5677 121.5525 120.8798 122.086 120.2773 117.6287 109.3266 108.2894 114.5382 109.1918 107.9434 107.4444 122.683 116.1815 121.1355 118.7392 121.8192 119.4404 117.6555 121.341 121.0034 118.1584 119.4173 122.4243 107.27 108.2385 109.4955 110.8574 111.5514 109.3453 123.6904 115.8066 120.4818 121.4434 121.7985 116.7577 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 9 9 9 20 20 20 7 7 20 20 28 28 28 29 29 29 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 18 18 18 19 19 19 2 2 6 6 6 6 23 23 8 8 24 24 11 11 25 25 2 2 26 26 27 27 15 15 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 8 8 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 6 12 16 26 27 10 18 19 10 18 19 3 6 3 6 7 21 22 7 21 22 2 12 2 12 3 4 3 4 13 23 13 23 5 21 22 5 21 22 5 21 22 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 17 30 17 30 17 30 31 32 31 178.4534 -1.6104 -174.2084 -54.5372 64.584 87.1488 -33.1009 -151.1518 -91.5493 148.201 30.1501 0.4659 179.4372 179.2015 -1.8271 -161.2318 -42.3625 77.5029 68.0553 -173.0754 -53.21 0.5692 -179.3675 -179.594 0.4693 -177.7854 3.2238 2.3748 -176.616 -0.2449 179.7088 179.6105 -0.4358 -178.1675 63.525 -52.9857 -58.3936 -176.7011 66.7882 59.8694 -58.4381 -174.9488 179.7284 -0.6636 -0.3375 179.2706 -0.1079 -179.9676 179.9407 0.0809 179.9491 -0.0349 0.3315 -179.6525 -179.73 0.2538 0.1303 -179.8859 -123.194 58.4805 118.8245 -59.5009 -3.2902 178.3844 -177.6524 2.1187 0.5983 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.133092 0.000000 6.678806 4.013930 0.000000 6.826245 2.675460 2.278234 0.000000 10.382966 5.756841 4.558446 3.774773 0.000000 4.519276 2.343342 2.378495 2.467252 5.974036 0.000000 8.285608 3.976330 2.779503 1.479787 2.458865 3.843288 0.000000 3.981787 1.370018 3.648071 3.022613 6.490404 1.413934 4.475212 0.000000 6.010639 2.852696 1.224868 1.392503 4.607307 1.495025 2.491359 2.585976 0.000000 8.913160 4.342708 3.397069 2.493111 1.491381 4.553127 1.545076 5.028782 3.264441 0.000000 3.985617 3.630411 2.811873 3.667447 7.051686 1.404278 4.919963 2.418275 2.463262 5.687923 0.000000 2.686138 2.446959 4.811596 4.404603 7.885790 2.459926 5.869130 1.404225 3.863658 6.417799 2.813596 0.000000 2.693482 4.167926 4.195642 4.865551 8.351520 2.442891 6.209815 2.800991 3.771425 6.944709 1.396975 2.447728 0.000000 1.726736 3.680722 4.990228 5.128318 8.684258 2.792554 6.576065 2.394527 4.284433 7.223249 2.398348 1.394096 1.395002 0.000000 5.352739 1.467841 5.470009 3.997690 6.684345 3.705774 5.161372 2.445363 4.318254 5.361463 4.861897 2.864053 5.101871 4.256076 0.000000 6.846563 2.322573 5.921800 4.130713 6.016991 4.643257 4.935477 3.627841 4.823811 4.886979 5.951669 4.310837 6.407249 5.688653 1.496962 0.000000 7.698559 3.601139 7.239727 5.380587 6.896552 5.940384 6.062524 4.845701 6.144497 5.926849 7.219143 5.333406 7.574131 6.727500 2.483633 1.329633 0.000000 8.599971 4.779331 2.486464 2.126544 2.764568 4.110271 1.116439 5.022025 2.652430 2.193453 4.929448 6.376812 6.293719 6.880510 6.074941 5.986890 7.148125 0.000000 8.846203 4.383206 3.783334 2.120805 2.646876 4.566212 1.112812 5.030241 3.361304 2.196769 5.678286 6.387506 6.906224 7.176939 5.394652 4.997086 5.983143 1.794645 0.000000 6.603291 2.029201 3.192977 1.019082 4.229656 2.660226 2.143130 2.715844 2.112262 2.968742 3.989017 4.046549 4.992485 4.982664 3.176519 3.250655 4.468588 3.001398 2.396266 0.000000 8.751842 3.881103 4.036273 2.712794 2.122005 4.654899 2.192987 4.811048 3.616145 1.111488 5.927512 6.151088 7.061840 7.125079 4.660437 3.981604 4.932121 3.115617 2.585863 2.811711 0.000000 8.612551 4.427485 2.925346 2.770106 2.192618 4.307446 2.184399 4.910475 3.051736 1.112789 5.306677 6.250663 6.562960 6.934120 5.534377 5.254505 6.369634 2.512285 3.111507 3.399229 1.785180 0.000000 4.860257 4.497836 2.486705 3.920242 6.999121 2.156414 4.941824 3.410453 2.617808 5.749152 1.098307 3.911760 2.167192 3.399974 5.822618 6.797128 8.096498 4.704661 5.756179 4.470073 6.182341 5.294686 0.000000 2.822900 2.751110 5.777893 5.110414 8.459876 3.452509 6.548365 2.184059 4.764718 7.007524 3.899155 1.085778 3.423720 2.155806 2.570585 4.064498 4.875879 7.172901 6.973197 4.580267 6.587261 6.910062 4.997323 0.000000 2.848546 5.256830 4.852953 5.796616 9.208022 3.429707 7.075238 3.890084 4.628478 7.837863 2.165225 3.431561 1.089110 2.166816 6.168244 7.491746 8.646551 7.036185 7.791032 6.001248 8.033161 7.397424 2.502788 4.316746 0.000000 5.022805 2.099449 5.854752 4.718925 7.295547 4.023038 5.898643 2.712043 4.796688 5.931045 5.024954 2.783870 5.082706 4.114186 1.106290 2.174355 2.918856 6.768755 6.266357 4.029911 5.218042 5.928462 6.024968 2.306983 6.101452 0.000000 5.091652 2.094034 6.010158 4.471232 7.415928 4.045810 5.698298 2.740521 4.808115 6.126048 5.069148 2.839911 5.140502 4.176749 1.105275 2.183906 2.837388 6.570682 5.801606 3.585092 5.484538 6.381636 6.071343 2.368407 6.164501 1.822119 0.000000 10.914037 6.228717 5.233220 4.538003 1.015813 6.603066 3.353717 7.031163 5.300190 2.073403 7.699782 8.398650 8.965379 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3.465531 2.513800 1.475395 4.643620 1.550077 5.271073 3.318463 0.000000 4.096528 3.711032 2.776656 3.727441 6.972469 1.416588 4.962463 2.435086 2.481478 5.675131 0.000000 2.779247 2.466096 4.900084 4.429214 8.081166 2.476218 5.897853 1.416752 3.912849 6.651702 2.814078 0.000000 2.796638 4.249996 4.183697 4.948731 8.320194 2.479330 6.273122 2.841411 3.812948 6.977833 1.408875 2.464106 0.000000 1.823992 3.732463 5.035888 5.194343 8.775960 2.826730 6.631891 2.428899 4.337936 7.364366 2.408110 1.405993 1.405602 0.000000 5.398416 1.486642 5.750412 4.060982 7.270915 3.792480 5.271581 2.494746 4.479061 5.953373 4.929639 2.871886 5.158135 4.277612 0.000000 6.896681 2.408612 6.376070 4.311768 6.906415 4.824511 5.197611 3.734783 5.119018 5.746866 6.111209 4.345614 6.527538 5.745485 1.504442 0.000000 7.759970 3.509408 7.377532 5.228619 7.625478 5.897919 5.955416 4.808120 6.135176 6.620443 7.179284 5.329838 7.564632 6.726755 2.522231 1.355165 0.000000 8.706107 4.747166 2.491537 2.093185 2.691005 4.083418 1.105188 4.963119 2.607470 2.174718 4.966222 6.335535 6.337507 6.889042 6.079650 6.143896 6.863024 0.000000 8.987840 4.233693 3.822254 2.112344 2.706788 4.555941 1.103947 4.946767 3.337764 2.177481 5.763810 6.345551 7.008114 7.220665 5.279188 4.954766 5.490319 1.793326 0.000000 6.700857 1.861642 3.223200 1.026008 4.387805 2.598386 2.180574 2.603227 2.067397 3.100816 3.994841 3.988881 5.022769 4.983517 3.111520 3.290385 4.220078 2.985343 2.421562 0.000000 9.149320 4.538201 4.201735 2.796751 2.103746 4.873969 2.180533 5.224364 3.773753 1.106497 6.027389 6.563333 7.224182 7.421409 5.493768 5.103529 5.988013 3.086015 2.493002 3.031601 0.000000 8.740725 4.906306 2.967086 2.698937 2.186682 4.315411 2.169432 5.114820 3.044414 1.113602 5.153624 6.423998 6.453115 6.969459 6.155556 6.172109 7.191728 2.530630 3.081355 3.408438 1.789755 0.000000 4.981899 4.564031 2.334397 3.953513 6.769781 2.138937 4.953001 3.410141 2.581902 5.597717 1.095147 3.908624 2.186288 3.415688 5.883101 6.962060 8.026867 4.745602 5.854344 4.465116 6.122917 4.971781 0.000000 2.879364 2.743235 5.894757 5.132543 8.746420 3.474931 6.581080 2.197595 4.825365 7.318295 3.905258 1.091563 3.440411 2.162642 2.539792 4.031199 4.897912 7.120679 6.901248 4.516652 7.096802 7.181187 5.000005 0.000000 2.937594 5.342520 4.809153 5.893878 9.111607 3.469357 7.148150 3.933936 4.667377 7.814999 2.186272 3.452350 1.092537 2.179764 6.223123 7.610248 8.638443 7.105592 7.933066 6.053263 8.130023 7.206881 2.543400 4.336338 0.000000 4.999192 2.115186 6.161822 4.688873 7.810355 4.072973 5.944677 2.730178 4.934284 6.432070 5.045202 2.746666 5.082057 4.078392 1.109647 2.164121 3.240851 6.768941 6.079207 3.815706 5.907901 6.491351 6.044419 2.236406 6.096420 0.000000 5.147784 2.129341 6.222322 4.654347 8.041312 4.154279 5.887302 2.819129 4.974012 6.759526 5.156634 2.878894 5.219001 4.222443 1.107025 2.170810 2.665328 6.588459 5.828563 3.745744 6.394057 6.987953 6.149435 2.360938 6.239822 1.808499 0.000000 11.235212 6.793906 5.324483 4.593081 1.023450 6.750177 3.379285 7.367023 5.394250 2.118735 7.717138 8.738432 9.035152 9.457936 7.809655 7.342994 8.070069 3.697244 3.563326 5.103909 2.364902 2.661360 7.528085 9.362261 9.824267 8.268992 8.653961 0.000000 10.835374 6.698718 4.367761 4.132102 1.024963 6.207969 2.785688 7.061120 4.718288 2.108460 7.028687 8.448970 8.418269 9.017246 7.909578 7.668240 8.389826 2.581642 3.145436 4.890842 2.989668 2.508778 6.676405 9.198606 9.127716 8.470770 8.617884 1.697486 0.000000 7.409031 2.720459 6.253157 4.151950 6.281666 4.957776 4.879182 4.044141 5.055185 5.147287 6.280498 4.809277 6.820698 6.161861 2.215515 1.098376 2.133779 5.914676 4.682661 3.202121 4.362437 5.573085 7.048862 4.623499 7.900147 2.581787 3.127607 6.600170 7.119058 0.000000 8.828625 4.398258 8.025998 5.774586 7.668226 6.758690 6.278383 5.756962 6.824049 6.814770 8.089822 6.365549 8.558488 7.766404 3.521383 2.141086 1.095159 7.228833 5.684262 4.807329 6.095076 7.494393 8.884876 5.956484 9.641359 4.158575 3.758170 8.019406 8.492257 2.483679 0.000000 7.562937 3.845262 7.753660 5.721583 8.387128 6.135096 6.532569 4.984866 6.511778 7.373293 7.325995 5.324134 7.588406 6.674004 2.786384 2.146283 1.096986 7.340197 6.058930 4.733992 6.845233 7.925624 8.213075 4.799225 8.628561 3.550562 2.466007 8.912207 9.081993 3.119648 1.866686 0.000000 0.5065141 0.2228444 0.1588883 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= 197 197 198 198 198 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8147 LenP2D= 26059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1184.87421065643 -1184.67566593888 0.198544717550 -1184.99368897720 -0.318023038316 -1185.14191718598 -0.148228208785 -1185.21112810047 -0.069210914492 -1185.22013175938 -0.009003658906 -1185.22144934162 -0.001317582242 -1185.22176385715 -0.000314515534 -1185.22180192221 -0.000038065051 -1185.22186103898 -0.000059116770 -1185.22185963175 0.000001407229 -1185.22186157347 -0.000001941721 -1185.22186152522 0.000000048252 -1185.22186158858 -0.000000063360 -1185.22186159255 -0.000000003974 -1185.22186159283 -0.000000000276 -1185.22186159281 0.000000000018 -1185.22186159285 -0.000000000045 -1185.22186159 18 1.181197722079e+03 -5.327986225447e+03 1.689893597887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26818291e-01 1.58217986e+00 3.47518872e-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 17 8 8 7 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 -0.044869575 0.004172118 -0.001855277 0.005903574 0.013101196 0.004862332 0.025715211 -0.050730932 -0.038923584 0.010166568 -0.004622703 0.000314627 -0.009503043 0.003473841 -0.002054753 -0.002294498 -0.005633349 -0.001586410 -0.005178006 -0.003249171 0.002634923 -0.000393833 -0.010016800 -0.000819464 -0.012435945 0.047238955 0.040429233 0.005579901 0.000992929 0.004197536 0.004550474 -0.009050619 -0.002450726 0.004694088 0.003944442 0.000814371 -0.000937219 -0.007802863 -0.002619939 0.020877294 -0.003674426 0.000609890 0.003109953 -0.009027589 -0.003100815 -0.001450987 -0.010538067 -0.003225698 0.007097286 0.023098319 0.007947509 -0.003271349 0.006602964 -0.000488491 -0.000811686 0.001367204 -0.005836533 -0.006060993 -0.000101388 -0.002276806 0.001031445 -0.002888745 0.002262183 -0.001715056 -0.001520330 0.000888749 0.000391068 0.003261213 0.000490878 -0.002211896 0.003430150 0.000723352 -0.002469047 -0.001468770 -0.000393733 -0.002713718 0.002205701 0.000636722 -0.003116422 0.004181975 0.000410790 0.007441159 0.011454081 -0.004397056 0.003646029 -0.013142560 0.002196602 0.001998210 0.001652079 -0.000673008 0.009800291 0.001962956 -0.000095868 -0.012569278 0.001328189 0.001378467 0.050730932 0.012047411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1185.24218922136 -1185.24225884240 -0.000069621044 -1185.24236221972 -0.000103377316 -1185.24235481801 0.000007401711 -1185.24236304119 -0.000008223178 -1185.24236315718 -0.000000115996 -1185.24236327928 -0.000000122100 -1185.24236328988 -0.000000010593 -1185.24236329004 -0.000000000161 -1185.24236329009 -0.000000000052 -1185.24236329008 0.000000000011 -1185.24236329 11 1.180396053045e+03 -5.282078481823e+03 1.667515290098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74383 1.22402 0.97465 1.01024 1.08802 0.93035 1.78217 1.80321 1.80213 0.22893 0.22725 0.22787 0.66102 0.92938 0.90989 0.57332 0.96704 0.97333 1.13231 0.85940 0.93816 0.91501 1.16656 0.97360 1.29363 0.41039 0.18785 0.46310 1.13251 0.85922 0.96942 0.86164 1.26220 1.05566 1.06196 0.42938 0.26872 0.40000 1.15916 0.83111 0.82428 0.72412 0.96902 1.00956 1.13346 0.13097 0.16882 0.44160 1.15929 0.83126 0.83023 0.76129 0.91223 1.01495 1.15372 0.18108 0.25544 0.47823 1.17431 0.81386 0.74694 0.50803 0.89943 0.89700 0.82052 -0.02488 -0.12945 0.21994 1.17433 0.81424 0.73618 0.61096 0.75673 0.97175 0.90406 0.04261 0.21029 0.13221 1.17446 0.81382 0.77191 0.33433 0.89766 0.81832 0.80932 -0.03964 -0.08942 0.18158 1.17451 0.81399 0.78645 0.24148 0.89269 0.84250 0.75921 0.08954 0.07503 0.16456 1.17437 0.81433 0.73485 0.60513 0.78529 0.93668 0.89337 0.04026 0.22920 0.16001 1.17441 0.81398 0.75709 0.56709 0.92062 0.94382 0.73855 0.02800 0.16331 0.20679 1.17426 0.81408 0.74426 0.51335 0.89734 0.92957 0.82944 0.03048 0.10042 0.24808 1.17434 0.81409 0.74952 0.53562 0.91934 0.91250 0.79870 0.04939 0.08317 0.23049 1.17452 0.81389 0.74891 0.68303 0.75054 0.95073 0.82374 -0.05312 0.00407 0.22658 1.17442 0.81413 0.74914 0.65705 0.89588 0.72063 0.97445 0.11773 0.04430 0.18966 1.17446 0.81413 0.76200 0.44896 0.85014 0.83071 0.90170 0.10874 0.09970 0.08911 1.17449 0.81427 0.76195 0.57770 0.86910 0.84771 0.88100 0.25207 0.21106 0.14598 0.50952 0.25478 0.51296 0.25902 0.47911 0.15353 0.51680 0.28697 0.51353 0.25800 0.50524 0.20453 0.51256 0.21607 0.51089 0.22825 0.51092 0.26445 0.51251 0.26098 0.50292 0.22073 0.50190 0.22861 0.51290 0.24748 0.51169 0.25875 0.51175 0.26323 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 Cl O O N 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 -0.056681 -0.340002 -0.300719 -0.392119 -0.577704 0.074303 -0.353359 0.327675 0.160039 -0.373495 -0.313644 -0.281276 -0.267170 -0.122890 -0.337382 -0.079655 -0.535329 0.235706 0.228017 0.367358 0.196222 0.228469 0.290230 0.271370 0.260857 0.224635 0.226513 0.276351 0.269494 0.239617 0.229553 0.225016 0.00000 7.27850580e-02 1.96361244e+00 8.54733983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1850 4.9910 0.2173 4.9992 -109.0005 -101.8785 -106.9968 0.7607 -7.5008 4.0766 -3.0419 4.0801 -1.0382 0.7607 -7.5008 4.0766 155.5937 89.2137 -8.2756 7.8902 11.1189 -40.4991 27.8846 30.3417 8.7063 -9.7090 -5488.3500 -2405.6921 -461.9929 -314.0567 -457.2008 35.6844 -246.0281 -175.1386 -322.2608 -1252.0460 -997.9551 -439.3778 -110.7263 -22.7801 -43.8785 0 -1185.2423633 4.722E-9 3.599E-5 -2.2615866,3.0334321,-0.7718455,0.5655846,-5.5766849,3.0308466 C01 [X(C12H15Cl1N2O2)] 0.0727851 1.9636124 0.0854734 @ -0.000002097 -0.000004505 0.000003345 -0.000091320 0.000030817 0.000112013 -0.000034725 0.000093903 0.000010110 0.000020462 -0.000005229 -0.000041651 -0.000024003 0.000014599 -0.000010224 -0.000029676 0.000046524 -0.000048934 0.000009006 0.000050867 -0.000036324 0.000029864 -0.000008102 -0.000065815 0.000010405 -0.000151731 0.000070262 0.000056409 -0.000001203 0.000066307 0.000003413 -0.000002780 0.000010186 -0.000021069 -0.000065901 -0.000003208 0.000048413 -0.000002750 0.000000293 -0.000016723 0.000035498 0.000010940 0.000092651 -0.000061665 -0.000046558 -0.000001951 0.000060175 -0.000025314 0.000003735 0.000010816 -0.000036796 -0.000014564 -0.000031083 0.000007893 0.000015274 -0.000003937 0.000000366 0.000026718 0.000013114 -0.000013661 -0.000019064 0.000007615 0.000002505 -0.000019605 -0.000009474 -0.000028689 -0.000010604 -0.000002819 0.000006353 -0.000010111 -0.000021603 0.000019265 -0.000006119 -0.000002578 0.000003566 0.000007743 0.000042464 0.000006789 -0.000000931 -0.000006471 -0.000000910 -0.000012601 -0.000026091 0.000002270 0.000002596 0.000019302 0.000002159 -0.000016263 -0.000017174 0.000003312 0.000003739 -0.000004804 0.000020642 0.000001003 0.000004205 -0.000000490 239.59359999999987 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000214300 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4387.inp" -scrdir="/scratch/" chk=000214300-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 000214300 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 35 16 16 14 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 34.9688527 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 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 3 0 0 2 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| 0.000171 0.000049 0.030963 0.008874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.214116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.9247671562 208 480 208 67 67 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 0 239.59359999999987 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.243268 0.000000 6.816659 4.264487 0.000000 6.990452 2.688547 2.324078 0.000000 10.578766 6.165044 4.501126 3.786038 0.000000 4.650635 2.427986 2.426007 2.477879 6.004470 0.000000 8.439264 4.027469 2.824992 1.468731 2.468458 3.853118 0.000000 4.100607 1.409003 3.763061 3.016025 6.684913 1.429993 4.483971 0.000000 6.161502 2.992687 1.277178 1.378370 4.586993 1.516848 2.481961 2.636165 0.000000 9.152729 4.797140 3.465531 2.513800 1.475395 4.643620 1.550076 5.271073 3.318463 0.000000 4.096528 3.711032 2.776655 3.727441 6.972469 1.416589 4.962463 2.435087 2.481478 5.675131 0.000000 2.779248 2.466096 4.900084 4.429214 8.081166 2.476217 5.897853 1.416752 3.912849 6.651701 2.814078 0.000000 2.796638 4.249996 4.183697 4.948731 8.320194 2.479330 6.273123 2.841411 3.812948 6.977833 1.408875 2.464106 0.000000 1.823993 3.732464 5.035888 5.194343 8.775960 2.826729 6.631891 2.428900 4.337936 7.364365 2.408110 1.405994 1.405601 0.000000 5.398417 1.486641 5.750411 4.060982 7.270915 3.792479 5.271581 2.494745 4.479060 5.953372 4.929639 2.871886 5.158134 4.277613 0.000000 6.896681 2.408612 6.376069 4.311768 6.906415 4.824511 5.197611 3.734783 5.119018 5.746866 6.111209 4.345613 6.527538 5.745485 1.504442 0.000000 7.759970 3.509408 7.377532 5.228619 7.625478 5.897919 5.955417 4.808120 6.135176 6.620443 7.179284 5.329838 7.564632 6.726756 2.522231 1.355166 0.000000 8.706107 4.747165 2.491537 2.093184 2.691004 4.083418 1.105188 4.963118 2.607469 2.174717 4.966221 6.335534 6.337507 6.889041 6.079649 6.143895 6.863024 0.000000 8.987840 4.233693 3.822254 2.112343 2.706788 4.555941 1.103947 4.946767 3.337764 2.177481 5.763810 6.345550 7.008114 7.220665 5.279188 4.954766 5.490320 1.793326 0.000000 6.700858 1.861643 3.223200 1.026008 4.387804 2.598386 2.180574 2.603227 2.067397 3.100815 3.994841 3.988881 5.022770 4.983517 3.111520 3.290386 4.220079 2.985342 2.421562 0.000000 9.149321 4.538201 4.201735 2.796751 2.103747 4.873970 2.180534 5.224363 3.773753 1.106498 6.027390 6.563332 7.224182 7.421410 5.493768 5.103529 5.988013 3.086015 2.493003 3.031601 0.000000 8.740725 4.906307 2.967086 2.698937 2.186682 4.315411 2.169432 5.114820 3.044414 1.113602 5.153625 6.423998 6.453115 6.969459 6.155556 6.172109 7.191728 2.530630 3.081355 3.408437 1.789755 0.000000 4.981899 4.564031 2.334398 3.953514 6.769781 2.138937 4.953002 3.410142 2.581903 5.597717 1.095147 3.908625 2.186288 3.415687 5.883101 6.962060 8.026868 4.745602 5.854344 4.465116 6.122918 4.971782 0.000000 2.879363 2.743236 5.894757 5.132543 8.746420 3.474931 6.581081 2.197595 4.825366 7.318296 3.905258 1.091563 3.440410 2.162642 2.539793 4.031199 4.897913 7.120679 6.901249 4.516653 7.096802 7.181187 5.000006 0.000000 2.937594 5.342520 4.809153 5.893878 9.111607 3.469356 7.148150 3.933936 4.667377 7.814998 2.186272 3.452350 1.092537 2.179763 6.223122 7.610248 8.638443 7.105591 7.933066 6.053264 8.130023 7.206881 2.543400 4.336337 0.000000 4.999193 2.115185 6.161821 4.688873 7.810355 4.072973 5.944677 2.730178 4.934285 6.432069 5.045202 2.746666 5.082057 4.078393 1.109648 2.164121 3.240852 6.768940 6.079207 3.815707 5.907900 6.491351 6.044420 2.236407 6.096420 0.000000 5.147784 2.129340 6.222321 4.654348 8.041312 4.154278 5.887303 2.819129 4.974011 6.759525 5.156633 2.878894 5.219000 4.222443 1.107025 2.170810 2.665329 6.588459 5.828563 3.745744 6.394057 6.987953 6.149435 2.360938 6.239821 1.808499 0.000000 11.235212 6.793906 5.324483 4.593081 1.023450 6.750178 3.379285 7.367023 5.394251 2.118735 7.717139 8.738431 9.035152 9.457936 7.809654 7.342994 8.070069 3.697244 3.563326 5.103908 2.364902 2.661360 7.528086 9.362262 9.824267 8.268992 8.653961 0.000000 10.835375 6.698718 4.367761 4.132102 1.024963 6.207969 2.785687 7.061120 4.718287 2.108460 7.028687 8.448970 8.418269 9.017246 7.909578 7.668240 8.389826 2.581642 3.145436 4.890841 2.989669 2.508778 6.676406 9.198607 9.127716 8.470770 8.617884 1.697487 0.000000 7.409031 2.720458 6.253157 4.151950 6.281666 4.957776 4.879183 4.044140 5.055185 5.147287 6.280498 4.809276 6.820697 6.161861 2.215514 1.098376 2.133779 5.914675 4.682661 3.202122 4.362437 5.573085 7.048862 4.623499 7.900146 2.581786 3.127606 6.600170 7.119058 0.000000 8.828625 4.398257 8.025997 5.774586 7.668225 6.758689 6.278383 5.756961 6.824049 6.814770 8.089821 6.365548 8.558487 7.766404 3.521382 2.141086 1.095158 7.228832 5.684262 4.807328 6.095076 7.494393 8.884876 5.956484 9.641358 4.158574 3.758170 8.019406 8.492257 2.483678 0.000000 7.562937 3.845262 7.753659 5.721584 8.387128 6.135096 6.532569 4.984866 6.511778 7.373293 7.325995 5.324134 7.588406 6.674004 2.786385 2.146283 1.096986 7.340196 6.058930 4.733992 6.845233 7.925624 8.213075 4.799225 8.628561 3.550562 2.466008 8.912207 9.081993 3.119648 1.866685 0.000000 C12H15ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:17,16,13,11,10,7,15,12,14,6,8,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:32ClOO1NNC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s2s6;s3s4s6;s5s7;s6;s8;s11;s1s12s13;s2;s15;s16;s7;s7;s4;s10;s10;s11;s12;s13;s15;s15;s5;s5;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065141 0.2228443 0.1588883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8147 LenP2D= 26059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 197 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1184.90748252900 -1184.15318061080 0.754301918196 -1184.85203787533 -0.698857264530 -1185.20370536668 -0.351667491344 -1185.20283691039 0.000868456286 -1185.24101959357 -0.038182683183 -1185.24213305520 -0.001113461622 -1185.24229985823 -0.000166803032 -1185.24233026765 -0.000030409425 -1185.24233522177 -0.000004954116 -1185.24234078594 -0.000005564169 -1185.24234401108 -0.000003225141 -1185.24236082848 -0.000016817400 -1185.24236037130 0.000000457181 -1185.24236105222 -0.000000680923 -1185.24236117790 -0.000000125682 -1185.24236124909 -0.000000071185 -1185.24236125249 -0.000000003406 -1185.24236125260 -0.000000000110 -1185.24236125263 -0.000000000025 -1185.24236125265 -0.000000000018 -1185.24236125 21 1.180395797570e+03 -5.282077637054e+03 1.667514711075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 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= 9.54D-15 1.01D-09 XBig12= 3.95D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 1.57D+02 3.11D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 4.98D-01 1.14D-01. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 3.00D-04 1.66D-03. 66 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 4.08D-08 1.70D-05. 8 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 4.26D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 9.59D-16 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.796 -13.237 184.782 5.382 -3.689 89.321 374.799 -18.741 355.611 17.430 -7.295 143.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944.600S 2017-11-25T12:11:00.000+01:00 -100.71001 -18.82200 -18.71938 -14.01152 -13.96922 -9.99424 -9.99414 -9.98495 -9.97944 -9.93667 -9.93114 -9.93033 -9.92620 -9.92164 -9.91984 -9.91966 -9.91562 -9.18902 -7.01475 -7.00111 -7.00069 -0.99396 -0.93252 -0.83177 -0.81841 -0.79162 -0.77265 -0.74563 -0.69749 -0.69370 -0.65525 -0.64705 -0.57663 -0.56567 -0.54971 -0.53401 -0.51809 -0.50537 -0.47595 -0.46125 -0.45228 -0.44085 -0.43154 -0.42411 -0.41102 -0.40167 -0.39241 -0.37951 -0.37606 -0.36886 -0.35732 -0.35029 -0.34829 -0.34134 -0.32994 -0.32606 -0.31658 -0.30557 -0.29535 -0.27776 -0.27560 -0.26305 -0.23427 -0.21588 -0.20740 -0.19672 -0.17112 -0.07415 -0.06403 -0.04772 -0.02313 0.01250 0.03832 0.06433 0.07714 0.08376 0.09361 0.10497 0.10510 0.12049 0.12175 0.13100 0.13560 0.13977 0.14440 0.15027 0.15313 0.15772 0.16665 0.17878 0.18807 0.19205 0.20786 0.21166 0.21658 0.22081 0.22986 0.23820 0.24920 0.26504 0.26867 0.27372 0.27388 0.28072 0.28598 0.30207 0.30325 0.30776 0.31200 0.31874 0.32949 0.34004 0.34451 0.35301 0.36041 0.36421 0.36474 0.37696 0.38405 0.39071 0.39470 0.40367 0.41195 0.41936 0.43227 0.44219 0.44788 0.46471 0.47100 0.48458 0.50980 0.51500 0.51934 0.52698 0.54740 0.55231 0.56419 0.57486 0.60050 0.61114 0.62293 0.63036 0.66330 0.67687 0.68370 0.71344 0.72295 0.73308 0.76717 0.78007 0.80032 0.81568 0.82815 0.83873 0.87084 0.89008 0.90348 0.91705 0.92038 0.94995 0.96169 0.97148 0.98251 0.98428 1.00412 1.02128 1.03727 1.06134 1.06476 1.09289 1.11950 1.13491 1.14689 1.14834 1.16093 1.19838 1.22094 1.24396 1.25775 1.30781 1.32425 1.34990 1.39127 1.43344 1.50569 1.72278 1.77546 5.86818 5.90155 5.90603 8.81442 22.25805 22.37370 22.48660 22.52099 22.54128 22.56392 22.60389 22.62758 22.65530 22.67848 22.68325 22.77151 31.46369 31.52257 41.53267 41.58282 217.71689 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 Cl O O N 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 -0.056706 -0.339956 -0.300705 -0.392099 -0.577728 0.074512 -0.353306 0.327659 0.159890 -0.373428 -0.313739 -0.281231 -0.267235 -0.122902 -0.337432 -0.079786 -0.535186 0.235684 0.228003 0.367409 0.196201 0.228458 0.290227 0.271345 0.260863 0.224642 0.226501 0.276347 0.269492 0.239656 0.229548 0.225003 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 Cl O O N N C C C C C C C C C C C C -0.056706 -0.339956 -0.300705 -0.024690 -0.031889 0.074512 0.110382 0.327659 0.159890 0.051231 -0.023512 -0.009886 -0.006372 -0.122902 0.113711 0.159870 -0.080635 0.00000 -2.01884395e-01 1.89177666e+00 4.99314751e-01 2.30795803e+02 -1.32374719e+01 1.84781631e+02 5.38166382e+00 -3.68933288e+00 8.93211111e+01 -11.3688 -3.9736 -0.0028 -0.0023 -0.0016 7.5024 19.2978 32.3908 44.2676 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 17.3725 32.3847 44.2296 58.0908 70.0948 88.3069 95.7578 111.6347 125.8377 144.9436 203.0707 207.5764 230.1372 260.1410 278.3212 293.2225 311.6848 332.6059 351.7966 419.9891 444.7977 451.4987 515.3755 555.5410 573.3710 597.5069 616.4654 644.1167 663.3244 685.0370 706.6974 751.2156 756.3098 826.2017 835.0266 837.2105 857.5721 920.9729 948.0525 958.1990 971.8418 986.0019 988.8522 1006.7527 1010.2433 1068.3087 1085.9682 1100.3932 1102.5575 1149.0989 1154.1810 1180.6558 1198.9229 1225.1081 1252.1495 1263.8634 1268.6333 1283.5499 1300.3445 1343.4903 1346.1484 1377.0749 1378.4244 1390.2772 1433.3826 1445.2373 1460.9395 1477.0762 1486.5573 1522.4516 1564.0279 1582.1104 1611.8316 1640.9348 1666.2676 2925.0300 2962.6473 3012.2742 3025.6810 3036.9922 3085.1218 3096.5200 3121.1104 3152.9405 3181.4958 3186.1599 3207.3865 3459.5597 3463.5463 3590.6537 3.3618 6.9155 4.5376 3.4165 3.5765 2.4790 6.9449 2.4909 3.3351 4.8332 4.3186 1.5883 2.4803 4.3153 4.6259 4.0737 4.4644 4.1504 5.3264 4.4590 3.2531 3.2801 4.2109 3.8202 5.9019 4.8420 1.3200 2.3011 4.1655 3.4600 1.1626 3.5512 1.7672 2.0885 1.6053 1.4261 5.0674 1.7085 1.8767 3.1509 1.4175 1.6737 1.3316 3.9198 1.2519 2.5046 2.2000 2.3252 2.5919 1.6699 1.9311 1.5940 4.2506 1.2341 1.7112 1.2886 1.6840 1.2366 1.1062 1.3474 1.2586 4.3682 1.4920 3.7905 1.1991 1.1224 2.1423 1.2071 1.0864 1.8530 7.9298 7.1087 6.1987 1.0950 4.7189 1.0679 1.0575 1.0609 1.0911 1.1052 1.1060 1.0606 1.0952 1.0895 1.0955 1.0919 1.1147 1.0802 1.0452 1.0976 0.0006 0.0043 0.0052 0.0068 0.0104 0.0114 0.0375 0.0183 0.0311 0.0598 0.1049 0.0403 0.0774 0.1721 0.2111 0.2064 0.2555 0.2705 0.3884 0.4634 0.3792 0.3940 0.6590 0.6947 1.1432 1.0185 0.2956 0.5625 1.0799 0.9567 0.3421 1.1807 0.5956 0.8400 0.6595 0.5889 2.1957 0.8538 0.9938 1.7045 0.7888 0.9587 0.7671 2.3408 0.7528 1.6841 1.5286 1.6589 1.8564 1.2991 1.5156 1.3091 3.5998 1.0913 1.5807 1.2128 1.5968 1.2003 1.1021 1.4329 1.3438 4.8806 1.6703 4.3166 1.4515 1.3813 2.6940 1.5517 1.4145 2.5305 11.4288 10.4837 9.4884 1.7372 7.7193 5.3833 5.4686 5.6719 5.8854 6.0061 6.2021 5.9915 6.2856 6.3814 6.5332 6.5305 6.7564 7.6174 7.3872 8.3379 0.8050 1.1894 0.4321 0.1270 1.5793 4.2384 2.4789 1.2828 2.3351 8.0753 3.6201 29.5590 31.4689 1.5367 3.8445 2.4159 1.0100 11.8689 8.9060 29.7640 9.8772 2.8085 10.0930 13.1537 0.6696 18.6562 209.1046 10.5904 28.8918 6.0745 87.6708 20.3822 5.6778 2.1920 11.4420 46.7866 91.9391 13.0265 5.9412 173.0408 58.2516 12.2615 2.1876 8.1359 15.4224 4.5058 13.9024 50.0240 26.6420 1.6140 17.1824 9.4522 168.1389 2.1080 14.6118 1.6046 84.7011 0.5529 0.7860 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