Gaussian 09 GINC-KIMIK2119 CBGUSER 000148574 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11115.inp" -scrdir="/scratch/" chk=000148574.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148574 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 12 13 13 13 7 27 11 28 5 22 23 5 6 14 15 9 16 7 8 12 11 17 18 19 20 11 12 13 21 24 25 26 1.3627 0.97 1.3624 0.9698 1.4661 1.0194 1.0196 1.5402 1.5029 1.0999 1.0982 1.5287 1.0964 1.39 1.3902 1.3948 1.3948 1.087 1.0962 1.0958 1.0942 1.3949 1.3949 1.4931 1.0873 1.0957 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 22 5 5 5 6 6 14 3 3 3 4 4 9 4 4 7 1 1 6 6 6 11 5 5 5 18 18 19 11 11 12 2 2 8 7 7 10 10 10 10 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 28 22 23 23 6 14 15 14 15 15 4 9 16 9 16 16 7 8 8 6 12 12 11 17 17 18 19 20 19 20 20 12 13 13 8 10 10 10 21 21 24 25 26 25 26 26 110.5585 111.0912 109.6381 109.7212 106.0549 113.7095 109.6343 111.2227 109.1838 109.2982 103.2648 109.5928 108.2869 107.37 112.6565 110.2248 108.5499 120.3807 118.9186 120.7007 121.0958 119.2534 119.6508 119.6405 120.7692 119.59 110.8676 111.6876 111.1124 107.8483 107.0435 108.0923 119.9946 120.7274 119.278 119.2524 120.7387 120.0088 120.0046 119.4314 120.564 111.6541 110.6369 110.6348 107.0634 107.0658 109.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 22 22 22 23 23 23 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 3 3 3 4 4 4 16 16 16 4 4 8 8 4 4 7 7 1 1 6 6 6 6 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 12 8 10 4 9 16 4 9 16 3 9 16 3 9 16 3 9 16 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 21 10 21 2 10 2 10 2 8 2 8 7 21 7 21 24 25 26 24 25 26 -22.0409 157.9461 179.9682 0.0494 57.2553 -179.4974 -62.4689 -58.8389 64.4084 -178.5632 -158.3183 81.052 -40.3587 79.153 -41.4767 -162.8875 -34.4177 -155.0474 83.5418 90.0035 -89.9346 -147.2201 32.8418 -34.9339 145.128 55.254 -65.0514 174.1641 176.6295 56.324 -64.4605 -61.0123 178.6823 57.8978 0.0547 -179.9322 179.9917 0.0048 179.9349 -0.276 -0.003 179.7861 -179.9847 -0.0009 0.0025 179.9863 -179.9254 -0.006 0.283 -179.7976 179.9314 0.0132 -0.0764 -179.9945 -0.0115 -179.995 179.9962 0.0126 -179.9555 -60.8198 60.9071 0.0368 119.1725 -119.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5509 LenP2D= 18831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.20D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00312 0.00386 0.00398 0.00651 0.00858 0.01591 0.01662 0.02155 0.02157 0.02165 0.02170 0.02188 0.02196 0.02229 0.02468 0.02605 0.03938 0.03999 0.05113 0.05415 0.05549 0.05694 0.06082 0.07051 0.07272 0.09450 0.13252 0.15655 0.15950 0.15987 0.15998 0.16000 0.16001 0.16005 0.16023 0.16048 0.16100 0.16141 0.16705 0.17079 0.18996 0.22040 0.23098 0.23490 0.23991 0.24936 0.25006 0.25065 0.25391 0.29372 0.30063 0.32299 0.33335 0.33720 0.33782 0.33903 0.34117 0.34163 0.34212 0.34234 0.34272 0.34469 0.35131 0.35153 0.36468 0.42427 0.43173 0.44147 0.44457 0.46011 0.46517 0.47136 0.47467 0.49666 0.52371 0.53385 0.53417 RFO step: Lambda=-8.39440948D-08. 1 2 3 0.00171256 0.00000174 0.00000000 0.00000145 0.00000074 0.00000074 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 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 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 2.67473 1.86848 2.67197 1.86883 2.79168 1.93812 1.93878 2.98115 2.87211 2.09191 2.10467 2.90986 2.09676 2.69049 2.67326 2.66436 2.66210 2.06934 2.08430 2.09519 2.08382 2.68955 2.66928 2.86993 2.06891 2.08278 2.09601 2.09596 1.92697 1.93047 2.00834 1.98383 1.95335 1.99964 1.87931 1.88121 1.91517 1.93769 1.84340 1.97176 1.90040 1.87283 1.94172 1.88936 1.88458 2.11506 2.11807 2.04976 2.14047 2.02718 2.11553 2.11783 2.09959 2.06577 1.91883 1.92816 1.93978 1.88774 1.90532 1.88286 2.05272 2.10877 2.12168 2.03387 2.13506 2.11425 2.11624 2.06510 2.10184 1.93233 1.95673 1.95720 1.86588 1.86583 1.88102 0.07012 -3.07274 -3.14135 -0.00256 1.02675 -3.08990 -1.05429 -1.25817 0.90836 2.94398 -3.00829 1.13120 -0.93682 1.13921 -1.00450 -3.07252 -0.84202 -2.98572 1.22944 1.33111 -1.78397 -2.83595 0.33215 -0.80481 2.36329 1.00931 -1.07286 3.12082 -3.08968 1.11134 -0.97817 -1.01879 -3.10095 1.09273 0.03064 -3.10963 -3.13646 0.00646 3.10643 -0.03438 -0.00961 3.13277 -3.13960 0.00436 0.00075 -3.13848 -3.13869 0.00566 0.00213 -3.13670 -3.13692 0.00174 0.00076 3.13943 -0.00488 3.13430 3.14065 -0.00336 -3.13450 -1.05247 1.06641 0.00304 2.08506 -2.07925 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00005 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00002 0.00024 -0.00004 0.00015 0.00002 0.00005 0.00014 -0.00012 0.00000 -0.00009 -0.00011 0.00001 -0.00008 0.00003 -0.00006 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00006 -0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00018 -0.00013 -0.00017 -0.00006 -0.00020 0.00063 -0.00066 -0.00001 -0.00007 -0.00002 0.00007 -0.00027 0.00009 -0.00026 0.00000 0.00056 -0.00014 0.00017 -0.00008 -0.00009 -0.00007 -0.00011 0.00018 -0.00007 0.00013 -0.00005 0.00009 -0.00003 0.00010 -0.00015 0.00006 -0.00008 -0.00010 0.00013 -0.00003 -0.00009 -0.00007 0.00016 -0.00007 -0.00005 0.00013 0.00005 0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00184 -0.00144 0.00005 0.00007 0.00186 0.00175 0.00149 0.00237 0.00226 0.00200 -0.00081 -0.00074 -0.00091 -0.00065 -0.00058 -0.00075 -0.00040 -0.00033 -0.00051 -0.00060 -0.00094 -0.00107 -0.00141 -0.00104 -0.00138 0.00037 0.00052 0.00058 0.00010 0.00025 0.00030 0.00071 0.00085 0.00091 0.00040 -0.00001 0.00073 0.00031 0.00015 0.00025 -0.00018 -0.00007 -0.00061 -0.00053 -0.00022 -0.00015 -0.00003 -0.00005 -0.00013 -0.00015 0.00012 0.00015 0.00012 0.00014 -0.00001 -0.00009 -0.00001 -0.00009 0.00013 0.00011 0.00014 0.00012 0.00010 0.00013 -0.00006 -0.00001 -0.00006 0.00001 -0.00009 -0.00001 -0.00004 -0.00008 0.00001 -0.00001 0.00007 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00016 0.00015 0.00007 -0.00003 0.00009 0.00001 -0.00008 0.00024 -0.00017 0.00006 -0.00006 0.00003 0.00014 -0.00019 -0.00015 0.00003 0.00014 -0.00007 0.00002 0.00006 -0.00007 0.00013 -0.00006 -0.00001 -0.00002 0.00003 0.00009 0.00006 -0.00010 -0.00001 -0.00004 0.00000 0.00007 -0.00002 -0.00004 0.00008 -0.00003 -0.00006 -0.00001 0.00006 -0.00006 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00022 0.00022 0.00002 0.00012 0.00145 0.00138 0.00152 0.00129 0.00122 0.00136 -0.00070 -0.00079 -0.00090 -0.00042 -0.00052 -0.00062 -0.00043 -0.00053 -0.00063 -0.00034 -0.00049 -0.00057 -0.00072 -0.00071 -0.00086 0.00018 0.00010 0.00012 0.00022 0.00014 0.00016 0.00025 0.00017 0.00019 -0.00038 -0.00037 -0.00023 -0.00022 0.00033 0.00032 0.00019 0.00018 0.00014 0.00010 0.00013 0.00009 0.00004 -0.00006 0.00005 -0.00005 -0.00014 -0.00003 -0.00003 0.00007 0.00000 0.00004 -0.00011 -0.00006 0.00013 0.00010 0.00011 0.00024 0.00020 0.00022 0.00026 -0.00003 0.00018 -0.00002 0.00006 0.00001 0.00001 0.00006 -0.00011 -0.00001 -0.00002 -0.00006 -0.00002 -0.00007 0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00004 -0.00008 0.00008 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00010 -0.00009 -0.00011 0.00063 -0.00074 0.00023 -0.00024 0.00004 0.00001 -0.00024 0.00024 -0.00045 -0.00015 0.00059 0.00000 0.00010 -0.00006 -0.00003 -0.00014 0.00002 0.00012 -0.00008 0.00010 -0.00002 0.00018 0.00004 0.00000 -0.00016 0.00002 -0.00008 -0.00003 0.00011 -0.00007 -0.00001 -0.00010 0.00011 -0.00008 0.00001 0.00007 0.00002 0.00005 0.00000 -0.00008 0.00000 0.00001 -0.00161 -0.00123 0.00007 0.00019 0.00331 0.00313 0.00301 0.00366 0.00348 0.00336 -0.00150 -0.00153 -0.00181 -0.00107 -0.00110 -0.00138 -0.00084 -0.00086 -0.00114 -0.00094 -0.00143 -0.00164 -0.00213 -0.00175 -0.00224 0.00056 0.00062 0.00070 0.00032 0.00039 0.00046 0.00096 0.00102 0.00110 0.00003 -0.00038 0.00050 0.00009 0.00048 0.00058 0.00001 0.00010 -0.00047 -0.00044 -0.00009 -0.00006 0.00001 -0.00011 -0.00008 -0.00021 -0.00002 0.00011 0.00009 0.00022 -0.00001 -0.00005 -0.00012 -0.00015 0.00025 0.00020 0.00025 0.00036 0.00031 0.00035 2.67499 1.86845 2.67215 1.86881 2.79174 1.93813 1.93879 2.98121 2.87201 2.09190 2.10465 2.90980 2.09673 2.69042 2.67330 2.66431 2.66213 2.06930 2.08429 2.09518 2.08387 2.68947 2.66936 2.86989 2.06888 2.08276 2.09600 2.09594 1.92695 1.93048 2.00823 1.98375 1.95324 2.00028 1.87857 1.88144 1.91493 1.93772 1.84342 1.97152 1.90064 1.87238 1.94157 1.88995 1.88457 2.11516 2.11801 2.04973 2.14033 2.02720 2.11565 2.11774 2.09970 2.06574 1.91901 1.92819 1.93978 1.88758 1.90533 1.88278 2.05269 2.10888 2.12161 2.03387 2.13496 2.11435 2.11616 2.06511 2.10191 1.93235 1.95678 1.95720 1.86580 1.86583 1.88103 0.06850 -3.07396 -3.14128 -0.00237 1.03006 -3.08677 -1.05128 -1.25450 0.91185 2.94734 -3.00979 1.12967 -0.93863 1.13813 -1.00560 -3.07390 -0.84285 -2.98658 1.22830 1.33017 -1.78540 -2.83760 0.33001 -0.80656 2.36105 1.00986 -1.07224 3.12151 -3.08936 1.11173 -0.97771 -1.01783 -3.09993 1.09382 0.03067 -3.11001 -3.13596 0.00655 3.10692 -0.03380 -0.00960 3.13287 -3.14007 0.00392 0.00066 -3.13853 -3.13868 0.00555 0.00205 -3.13690 -3.13694 0.00186 0.00085 3.13965 -0.00489 3.13425 3.14053 -0.00351 -3.13424 -1.05227 1.06666 0.00340 2.08537 -2.07889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.008300 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.705079e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 12 13 13 13 7 27 11 28 5 22 23 5 6 14 15 9 16 7 8 12 11 17 18 19 20 11 12 13 21 24 25 26 1.4154 0.9888 1.4139 0.9889 1.4773 1.0256 1.026 1.5776 1.5199 1.107 1.1137 1.5398 1.1096 1.4237 1.4146 1.4099 1.4087 1.095 1.103 1.1087 1.1027 1.4232 1.4125 1.5187 1.0948 1.1022 1.1092 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 5 5 22 5 5 5 6 6 14 3 3 3 4 4 9 4 4 7 1 1 6 6 6 11 5 5 5 18 18 19 11 11 12 2 2 8 7 7 10 10 10 10 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 28 22 23 23 6 14 15 14 15 15 4 9 16 9 16 16 7 8 8 6 12 12 11 17 17 18 19 20 19 20 20 12 13 13 8 10 10 10 21 21 24 25 26 25 26 26 110.4074 110.6078 115.0693 113.6653 111.9186 114.5711 107.6768 107.7853 109.7309 111.0213 105.6193 112.9733 108.8848 107.305 111.2524 108.2523 107.9782 121.1843 121.3565 117.4427 122.6399 116.149 121.2111 121.3425 120.2979 118.3597 109.9407 110.4754 111.1411 108.1598 109.1666 107.8797 117.6123 120.8238 121.5635 116.5324 122.3299 121.1375 121.2518 118.3215 120.4265 110.7145 112.1125 112.1393 106.9068 106.9044 107.7747 -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|-DE/DX = 0.0|-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 27 27 28 28 22 22 22 23 23 23 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 3 3 3 4 4 4 16 16 16 4 4 8 8 4 4 7 7 1 1 6 6 6 6 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 6 12 8 10 4 9 16 4 9 16 3 9 16 3 9 16 3 9 16 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 21 10 21 2 10 2 10 2 8 2 8 7 21 7 21 24 25 26 24 25 4.0175 -176.0548 -179.9864 -0.1467 58.8285 -177.0385 -60.4064 -72.0876 52.0454 168.6775 -172.362 64.8128 -53.6761 65.2717 -57.5534 -176.0424 -48.244 -171.0691 70.4419 76.2672 -102.2141 -162.488 19.0307 -46.112 135.4067 57.8291 -61.4703 178.8097 -177.0257 63.675 -56.045 -58.3721 -177.6714 62.6086 1.7556 -178.1685 -179.7057 0.3701 177.9855 -1.9697 -0.5505 179.4943 -179.8858 0.2498 0.043 -179.8214 -179.8338 0.3245 0.1223 -179.7195 -179.7326 0.0999 0.0437 179.8762 -0.2797 179.582 179.9458 -0.1926 -179.5934 -60.3021 61.1007 0.174 119.4652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514791 0.000000 4.236927 7.003131 0.000000 2.856821 4.870866 2.456864 0.000000 3.530386 5.595487 1.466085 1.540237 0.000000 2.397000 3.646599 3.779294 1.502921 2.548079 0.000000 1.362724 4.152107 4.461548 2.510744 3.377679 1.389978 0.000000 3.666122 2.378831 4.706726 2.492440 3.357825 1.390233 2.416188 0.000000 4.838108 5.383248 2.427548 2.554102 1.528749 3.278973 4.365822 3.491238 0.000000 3.654187 2.396830 6.439743 4.282797 5.100118 2.779956 2.415989 2.416035 5.510650 0.000000 4.152381 1.362449 5.981609 3.777261 4.588462 2.407503 2.789734 1.394768 4.692238 1.394904 0.000000 2.379073 3.665616 5.790685 3.789388 4.603019 2.407401 1.394760 2.789821 5.374777 1.394918 2.415992 0.000000 4.871088 2.856395 7.901451 5.775840 6.547828 4.272958 3.777305 3.789396 6.880043 1.493080 2.510653 2.492426 0.000000 3.831478 4.872882 2.865193 1.099907 2.172700 2.134236 3.347056 2.621113 2.667776 4.752819 3.988068 4.498568 6.219984 0.000000 2.534239 5.668658 2.554380 1.098194 2.191569 2.134416 2.659554 3.326679 3.470035 4.766623 4.490668 4.021578 6.230932 1.723409 0.000000 3.143784 5.669123 2.076356 2.177616 1.096398 2.676371 3.112304 3.578359 2.146069 4.856092 4.585653 4.232055 6.225284 3.067194 2.690184 0.000000 4.552280 2.608687 4.691808 2.700187 3.418165 2.158834 3.404060 1.087018 3.153886 3.398326 2.150417 3.876814 4.659295 2.430899 3.652117 3.884429 0.000000 5.533005 6.250042 2.649999 3.505593 2.175465 4.244738 5.193407 4.492342 1.096211 6.356448 5.603562 6.179777 7.672001 3.696062 4.308417 2.498325 4.176479 0.000000 5.460379 5.598176 2.740180 2.799591 2.185363 3.698007 4.945015 3.753928 1.095751 6.018335 5.038883 5.979195 7.401944 2.465982 3.664791 3.072938 3.148822 1.771627 0.000000 4.870268 4.493975 3.388958 2.853487 2.177012 3.054686 4.139791 2.911149 1.094195 4.826680 3.933020 4.912338 6.102816 2.997352 3.904263 2.480959 2.573707 1.761268 1.772740 0.000000 2.606204 4.553450 6.487352 4.657945 5.403791 3.389770 2.148909 3.877041 6.289717 2.161098 3.405093 1.087258 2.702891 5.441630 4.723271 4.904383 4.964046 7.025832 6.953700 5.866817 0.000000 3.789684 7.380592 1.019405 2.631862 2.047718 3.894974 4.307192 5.031305 3.324544 6.513178 6.242740 5.675414 7.961335 3.205094 2.311691 2.377081 5.188926 3.596625 3.672655 4.182706 6.245570 0.000000 4.839789 7.201144 1.019638 2.645519 2.048888 4.112131 4.970494 4.910148 2.658569 6.865629 6.265887 6.313291 8.351915 2.654934 2.707190 2.931405 4.718626 2.982990 2.541952 3.679975 7.078876 1.629040 0.000000 4.836148 3.936680 8.294992 6.257793 7.012641 4.779360 3.980108 4.569293 7.517095 2.153451 3.424925 2.587205 1.095746 6.823354 6.571605 6.576035 5.530190 8.269727 8.114815 6.810260 2.330353 8.237293 8.818182 0.000000 5.533057 2.857781 8.519638 6.249480 7.181268 4.773985 4.410918 4.142142 7.469081 2.140318 2.829661 3.210297 1.095065 6.540966 6.677543 6.990269 4.897605 8.334651 7.861675 6.695368 3.452157 8.587044 8.867291 1.761820 0.000000 5.532416 2.857922 8.231294 6.248949 6.819982 4.773908 4.410549 4.142451 6.963374 2.140298 2.830211 3.209856 1.095073 6.692820 6.833952 6.436872 4.899343 7.659784 7.535113 6.077787 3.451342 8.388416 8.720572 1.761853 1.790262 0.000000 0.970027 5.930504 3.344625 2.408863 2.833266 2.469810 1.930378 3.841606 4.265404 4.326236 4.590524 3.168976 5.637819 3.445638 1.996602 2.480699 4.567300 4.882677 4.890808 4.487713 3.514762 2.840378 3.995893 5.690810 6.314770 6.216771 0.000000 5.938614 0.969765 7.822448 5.672058 6.398756 4.342139 4.598195 3.198124 6.247513 2.442170 1.935880 3.829154 2.346681 5.753928 6.408326 6.365323 3.558818 7.075786 6.527066 5.329074 4.546747 8.147678 8.075619 3.436845 2.213262 2.213192 6.464206 0.000000 1.4139891 0.4769609 0.3791174 -9.93178 -9.90611 -9.90193 -9.90042 -9.89985 -9.89322 -9.89214 -9.87874 -0.98525 -0.98422 -0.82549 -0.78470 -0.72737 -0.68461 -0.67280 -0.65041 -0.60386 -0.56278 -0.55427 -0.53486 -0.51143 -0.47055 -0.45138 -0.44034 -0.41492 -0.39858 -0.39664 -0.39405 -0.38022 -0.35908 -0.35613 -0.35156 -0.34648 -0.33828 -0.32884 -0.31684 -0.31024 -0.30163 -0.30015 -0.28320 -0.25705 -0.21861 -0.18420 -0.17047 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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 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 -18.78479 -18.78386 -13.97412 -9.95029 -9.94847 -9.93178 -9.90611 -9.90193 -9.90042 -9.89985 -9.89322 -9.89214 -9.87874 -0.98525 -0.98422 -0.82549 -0.78470 -0.72737 -0.68461 -0.67280 -0.65041 -0.60386 -0.56278 -0.55427 -0.53486 -0.51143 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AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630488 0.000000 4.455266 7.177643 0.000000 2.976344 4.957056 2.547604 0.000000 3.449200 5.837916 1.477293 1.577556 0.000000 2.490829 3.718054 3.905086 1.519857 2.606272 0.000000 1.415405 4.216317 4.627026 2.564744 3.346355 1.423747 0.000000 3.748314 2.400687 4.873795 2.559048 3.567986 1.414628 2.425828 0.000000 4.519649 5.465273 2.454796 2.573092 1.539832 3.153074 4.062427 3.567405 0.000000 3.714101 2.485421 6.655589 4.399995 5.233596 2.880525 2.459573 2.466507 5.342028 0.000000 4.217359 1.413946 6.160726 3.858311 4.774636 2.461467 2.804204 1.408725 4.668628 1.423250 0.000000 2.397956 3.743926 5.969931 3.863978 4.614271 2.468871 1.409917 2.806751 5.060295 1.412520 2.425780 0.000000 4.954275 2.959624 8.142678 5.918607 6.703546 4.399187 3.858000 3.857979 6.707988 1.518702 2.558748 2.558799 0.000000 4.028211 4.915817 2.821999 1.106989 2.185097 2.161342 3.451243 2.660915 2.767275 4.893622 4.061949 4.619853 6.384729 0.000000 2.786220 5.741779 2.697251 1.113745 2.191452 2.182845 2.804658 3.373485 3.510179 4.921092 4.572215 4.171452 6.416752 1.769111 0.000000 2.843396 6.119425 2.094913 2.194596 1.109556 2.798922 3.045263 3.930367 2.157983 5.090662 4.928532 4.259674 6.493092 3.090845 2.572603 0.000000 4.661111 2.578174 4.871324 2.780633 3.729377 2.182502 3.429426 1.095048 3.488689 3.444075 2.156187 3.901382 4.714429 2.440332 3.677995 4.350118 0.000000 5.129357 6.368452 2.686526 3.531395 2.178548 4.132610 4.854729 4.594906 1.102965 6.160284 5.593890 5.812820 7.457502 3.791035 4.345865 2.478279 4.547758 0.000000 5.310433 5.516598 2.726492 2.851943 2.189696 3.577282 4.730641 3.728458 1.108726 5.831480 4.923607 5.722915 7.198487 2.592530 3.799786 3.088173 3.317800 1.791110 0.000000 4.333824 4.583202 3.423699 2.797716 2.193597 2.799744 3.624361 2.945331 1.102711 4.488932 3.830127 4.377484 5.770058 3.076479 3.841283 2.524148 2.996997 1.797535 1.787728 0.000000 2.571468 4.655817 6.650651 4.720687 5.355717 3.445590 2.156646 3.901133 5.895478 2.181786 3.429572 1.094818 2.784017 5.567614 4.875829 4.821598 4.995938 6.545013 6.650762 5.239586 0.000000 4.320254 7.714521 1.025607 2.822137 2.125612 4.206790 4.747416 5.337515 3.390926 6.976519 6.606350 6.141579 8.468508 3.202900 2.544719 2.457509 5.435146 3.639961 3.697795 4.269682 6.724513 0.000000 5.273786 7.314343 1.025958 2.902963 2.109910 4.327804 5.270839 5.085807 2.649865 7.123548 6.442817 6.592140 8.619302 2.771731 3.140104 2.980259 4.859567 2.926752 2.486819 3.688661 7.366786 1.700009 0.000000 4.902346 4.043504 8.535745 6.397571 7.118993 4.904156 4.061174 4.635258 7.261367 2.169178 3.469091 2.653547 1.102159 6.999860 6.774399 6.752545 5.587613 7.944169 7.867242 6.360324 2.418847 8.774952 9.113581 0.000000 5.644544 2.966986 8.787331 6.422398 7.384030 4.922699 4.515338 4.232110 7.416322 2.192000 2.900024 3.298479 1.109161 6.761996 6.869268 7.280370 4.968932 8.246133 7.789491 6.509651 3.553222 9.086341 9.191485 1.776520 0.000000 5.641447 2.978305 8.491410 6.410510 7.020641 4.922625 4.513852 4.237271 6.791311 2.192314 2.905682 3.296851 1.109135 6.835806 7.044654 6.816341 4.977482 7.453469 7.272188 5.765602 3.551796 8.924965 8.938387 1.776471 1.792072 0.000000 0.988755 6.077437 3.649134 2.479355 2.866416 2.543771 1.989219 3.940037 4.165522 4.440663 4.693279 3.236108 5.783638 3.539635 2.068548 2.342766 4.689238 4.757763 4.900323 4.222604 3.541587 3.396554 4.481522 5.823756 6.431851 6.446858 0.000000 6.074921 0.988941 8.027164 5.787543 6.644235 4.445064 4.691685 3.239912 6.281813 2.538324 1.990370 3.934187 2.457463 5.834843 6.524635 6.816307 3.549754 7.132158 6.411701 5.336634 4.681758 8.540788 8.222152 3.555508 2.318279 2.330611 6.639987 0.000000 1.3999771 0.4513466 0.3720800 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5498 LenP2D= 18691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.85D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.162106975809 -594.258582409352 -0.096475433543 -594.459770331348 -0.201187921996 -594.464319024653 -0.004548693305 -594.467979658934 -0.003660634281 -594.468247061012 -0.000267402078 -594.468251771951 -0.000004710939 -594.468254624209 -0.000002852258 -594.468285048764 -0.000030424555 -594.468285308446 -0.000000259682 -594.468285266662 0.000000041785 -594.468285354976 -0.000000088314 -594.468285358945 -0.000000003969 -594.468285359088 -0.000000000142 -594.468285359105 -0.000000000017 -594.468285359095 0.000000000010 -594.468285359 16 5.925282639416e+02 -3.003014310806e+03 1.007963661991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00782092e-01 3.73704415e-03 -1.98646437e-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 8 8 7 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 0.003078314 0.037493971 0.003416273 -0.001656767 -0.034896290 -0.006377599 0.012442700 0.004045614 0.003238475 -0.011863006 -0.001605769 -0.006850778 0.006754165 -0.004875205 -0.002109970 0.018256284 -0.015858298 -0.011407032 -0.017374284 -0.011650704 0.005177322 -0.006624710 -0.009585057 -0.000197713 -0.004790282 -0.001215018 0.006749465 -0.007854808 0.018434151 0.004381007 0.013635508 0.010110394 -0.000218470 0.001151807 0.007781004 -0.000168589 -0.004817873 0.000819133 0.001330557 0.002139894 -0.005967688 -0.000802507 0.005682021 0.008237351 -0.000022865 -0.003349992 0.003775599 0.005917910 0.001302010 -0.004286452 -0.001821917 0.004366579 0.001721998 0.002857717 0.002197853 -0.002785626 -0.006733958 -0.006839322 -0.002356145 0.000045540 -0.001486057 0.004318631 0.001353652 0.004363653 0.012660729 0.001648785 0.007558529 -0.009477653 -0.005839762 -0.000616607 0.003109723 0.000750994 -0.008818928 -0.003104639 -0.004627451 -0.006244122 -0.005258164 0.006486768 0.015906309 0.000227897 -0.000009117 -0.016498867 0.000186513 0.003833263 0.037493971 0.009020285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.485999363085 -594.486026691537 -0.000027328453 -594.486026345029 0.000000346508 -594.486027047518 -0.000000702489 -594.486027072531 -0.000000025014 -594.486027077638 -0.000000005107 -594.486027077911 -0.000000000273 -594.486027077980 -0.000000000069 -594.486027077997 -0.000000000018 -594.486027078 9 5.915279566872e+02 -2.975216006192e+03 9.948147970222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.784772 -18.784585 -13.974550 -9.955716 -9.955671 -9.935376 -9.916668 -9.913236 -9.906103 -9.905766 -9.899548 -9.898948 -9.879502 -0.961417 -0.960426 -0.807887 -0.775618 -0.719449 -0.678188 -0.667090 -0.643170 -0.601456 -0.553128 -0.546356 -0.527394 -0.494684 -0.461817 -0.449864 -0.429563 -0.411037 -0.397572 -0.388755 -0.387553 -0.376456 -0.359491 -0.348327 -0.344361 -0.341689 -0.329063 -0.323865 -0.318345 -0.307185 -0.304567 -0.295701 -0.286575 -0.251974 -0.218286 -0.180545 -0.170117 -0.033777 -0.013618 0.023388 0.031408 0.070581 0.092005 0.101622 0.107044 0.112448 0.117889 0.121323 0.137808 0.144348 0.147190 0.152424 0.156253 0.164611 0.172146 0.178373 0.186622 0.190155 0.198152 0.206327 0.215326 0.223948 0.238671 0.241453 0.271638 0.276151 0.288700 0.294052 0.303709 0.311581 0.317979 0.333482 0.349944 0.357127 0.366500 0.373371 0.380486 0.385551 0.391069 0.404556 0.407724 0.422322 0.434019 0.441236 0.448613 0.456591 0.469959 0.495453 0.503799 0.507337 0.529140 0.546493 0.562300 0.582737 0.593443 0.619808 0.634504 0.647500 0.683857 0.713597 0.726994 0.730329 0.753483 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1.302892 1.212414 1.099757 1.195606 1.425722 1.641209 1.590518 1.634346 1.545944 1.310821 1.540817 1.328572 1.365684 1.188918 1.720792 1.270436 1.671163 1.507643 1.415652 1.332232 1.537906 1.519712 1.656279 1.862323 2.035222 2.220348 2.028700 2.077195 1.847049 1.866712 2.287937 2.270249 1.984017 1.911055 1.858802 2.201649 2.046790 1.853556 2.083938 1.921944 1.893840 2.163937 2.790835 2.065726 2.343643 3.054629 2.229788 2.500369 2.453567 2.562045 2.439386 2.113803 2.442783 2.377255 2.636315 3.083253 2.939514 3.003557 2.947492 3.125133 3.024938 2.866677 2.753979 2.731594 2.841530 2.849243 2.968526 2.541946 2.711499 2.729753 2.666384 2.681363 2.671565 2.847454 2.842010 2.807286 2.694188 2.869156 2.836451 2.838495 2.960761 3.117204 5.047213 5.115511 57.409311 57.415711 57.411222 57.407460 57.404102 57.379687 57.390434 57.391047 57.396387 57.385301 80.072977 105.846948 105.843292 5.915279566872D+02 PT1259.700S 2017-07-22T23:37:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 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-0.01952 0.00466 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85944 0.94727 0.90198 1.04297 1.13071 1.27992 0.24989 0.38379 0.49597 1.13230 0.85945 0.94743 0.89991 1.03175 1.13068 1.29151 0.24167 0.38891 0.51015 1.15931 0.83117 0.83332 0.76189 0.97795 0.94494 1.15372 0.27919 0.13361 0.47188 1.17431 0.81409 0.72045 0.69913 0.86356 0.91508 0.88343 0.11318 0.29419 0.16368 1.17443 0.81419 0.73377 0.53866 0.77519 0.91063 0.87295 0.01872 0.17944 0.07625 1.17433 0.81401 0.74589 0.38604 0.89199 0.88939 0.82091 -0.09862 -0.22929 0.14264 1.17441 0.81391 0.76472 0.37326 0.89227 0.79704 0.84964 0.04841 0.03992 0.18520 1.17432 0.81403 0.74664 0.55452 0.89818 0.91801 0.81999 0.17086 0.18987 0.26078 1.17424 0.81431 0.72578 0.68965 0.93557 0.86266 0.91192 0.24023 0.13667 0.20663 1.17434 0.81404 0.74691 0.39056 0.88502 0.89370 0.81969 -0.07296 -0.17926 0.16110 1.17442 0.81394 0.76489 0.36753 0.89189 0.79757 0.84968 0.04203 0.01987 0.17087 1.17432 0.81403 0.74662 0.55675 0.89737 0.91822 0.81946 0.18158 0.17161 0.25303 1.17419 0.81433 0.71985 0.74530 0.87898 0.93524 0.91780 0.15132 0.30296 0.21733 0.51255 0.26017 0.51256 0.29072 0.51858 0.25789 0.51193 0.23228 0.50928 0.25009 0.50955 0.29964 0.50968 0.25014 0.51211 0.23646 0.50440 0.23656 0.50157 0.23747 0.50997 0.23826 0.50708 0.26181 0.50704 0.26109 0.48591 0.16085 0.48555 0.15148 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 O O N 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 -0.424250 -0.433773 -0.546968 -0.641081 -0.094234 0.462732 0.061228 -0.547192 -0.697650 0.366868 0.107310 -0.533001 -0.857302 0.227281 0.196711 0.223535 0.255791 0.240627 0.190808 0.240177 0.251428 0.259038 0.260952 0.251774 0.231108 0.231876 0.353239 0.362968 0.00000 -1.98147320e-01 -2.92902118e-02 -3.76457826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5036 -0.0744 -0.9569 1.0839 -64.1342 -83.0573 -81.2176 1.7046 -11.2988 -1.9160 12.0021 -6.9209 -5.0812 1.7046 -11.2988 -1.9160 -86.3079 6.9915 1.0207 10.5591 1.3274 -26.2968 -0.7984 1.5500 -1.6355 0.3103 -2765.7339 -884.5189 -285.4497 70.7198 -167.7592 -20.1517 -46.6115 15.3077 -38.1419 -533.4679 -529.3900 -184.1693 -13.8356 -27.8841 -13.1991 0 -594.4860271 5.714E-9 1.888E-5 8.9232921,-5.1455337,-3.7777584,1.2673164,-8.400371,-1.4245243 C01 [X(C10H15N1O2)] -0.1981473 -0.0292902 -0.3764578 @ 0.000046954 0.000019809 -0.000012012 -0.000034469 -0.000002514 -0.000000818 -0.000015517 -0.000011409 -0.000029288 -0.000027527 0.000018135 0.000034738 0.000019359 -0.000019549 0.000001221 0.000004855 0.000017235 -0.000007260 -0.000035766 -0.000041906 0.000025897 0.000020672 -0.000014168 -0.000040783 0.000000048 0.000025049 -0.000015626 -0.000001245 -0.000053747 -0.000022897 0.000004340 0.000045833 -0.000004390 0.000010651 0.000036897 0.000015702 0.000002370 0.000009202 0.000008505 0.000013567 -0.000009683 0.000025222 -0.000007934 -0.000002181 -0.000021598 0.000035090 -0.000009750 0.000007218 -0.000004728 0.000007989 0.000004718 -0.000009223 -0.000024776 0.000000786 -0.000000706 -0.000004945 0.000003032 -0.000017303 -0.000008539 -0.000002642 0.000003309 -0.000005950 0.000004215 0.000011354 -0.000005838 0.000035082 -0.000006552 0.000016985 -0.000004174 -0.000001754 -0.000003348 -0.000005694 -0.000003338 0.000011057 -0.000000674 -0.000000763 0.000005599 -0.000005543 -0.000008401 0.000006603 0.000023450 0.000002656 -0.000002091 -0.000016391 166.11249999999995 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000148574 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12865.inp" -scrdir="/scratch/" chk=000148574-Freq.chk nprocshared=8 mem=21GB #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 000148574 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000306 0.000070 0.070356 0.027431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.3872541678 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630488 0.000000 4.455266 7.177643 0.000000 2.976344 4.957056 2.547604 0.000000 3.449201 5.837916 1.477293 1.577556 0.000000 2.490829 3.718054 3.905086 1.519857 2.606272 0.000000 1.415405 4.216316 4.627026 2.564744 3.346355 1.423747 0.000000 3.748314 2.400686 4.873796 2.559049 3.567986 1.414628 2.425828 0.000000 4.519649 5.465272 2.454795 2.573091 1.539832 3.153073 4.062427 3.567405 0.000000 3.714101 2.485421 6.655589 4.399995 5.233596 2.880525 2.459573 2.466506 5.342028 0.000000 4.217359 1.413946 6.160726 3.858311 4.774635 2.461467 2.804204 1.408724 4.668628 1.423249 0.000000 2.397956 3.743925 5.969931 3.863978 4.614271 2.468871 1.409918 2.806750 5.060295 1.412520 2.425780 0.000000 4.954275 2.959623 8.142678 5.918607 6.703546 4.399187 3.858000 3.857978 6.707988 1.518702 2.558748 2.558798 0.000000 4.028211 4.915816 2.822000 1.106989 2.185096 2.161341 3.451242 2.660914 2.767274 4.893621 4.061949 4.619853 6.384729 0.000000 2.786220 5.741778 2.697252 1.113745 2.191452 2.182845 2.804658 3.373485 3.510179 4.921092 4.572215 4.171452 6.416752 1.769111 0.000000 2.843396 6.119425 2.094913 2.194595 1.109557 2.798922 3.045263 3.930368 2.157983 5.090662 4.928532 4.259674 6.493093 3.090845 2.572602 0.000000 4.661110 2.578174 4.871325 2.780633 3.729376 2.182502 3.429425 1.095048 3.488689 3.444074 2.156186 3.901381 4.714428 2.440332 3.677995 4.350118 0.000000 5.129356 6.368452 2.686526 3.531394 2.178548 4.132609 4.854729 4.594906 1.102965 6.160283 5.593890 5.812820 7.457502 3.791035 4.345865 2.478280 4.547758 0.000000 5.310433 5.516598 2.726492 2.851943 2.189695 3.577282 4.730640 3.728458 1.108726 5.831480 4.923607 5.722915 7.198487 2.592530 3.799786 3.088174 3.317801 1.791110 0.000000 4.333824 4.583202 3.423700 2.797716 2.193597 2.799744 3.624360 2.945332 1.102712 4.488931 3.830127 4.377484 5.770058 3.076479 3.841283 2.524148 2.996997 1.797535 1.787728 0.000000 2.571469 4.655816 6.650652 4.720687 5.355718 3.445591 2.156647 3.901133 5.895479 2.181786 3.429572 1.094818 2.784017 5.567614 4.875830 4.821598 4.995937 6.545014 6.650762 5.239586 0.000000 4.320253 7.714521 1.025608 2.822137 2.125612 4.206789 4.747416 5.337515 3.390926 6.976518 6.606349 6.141579 8.468507 3.202900 2.544718 2.457508 5.435146 3.639961 3.697796 4.269682 6.724513 0.000000 5.273786 7.314342 1.025957 2.902963 2.109909 4.327803 5.270838 5.085807 2.649865 7.123548 6.442816 6.592140 8.619302 2.771731 3.140104 2.980258 4.859567 2.926752 2.486820 3.688661 7.366786 1.700009 0.000000 4.902346 4.043504 8.535745 6.397571 7.118993 4.904156 4.061174 4.635258 7.261367 2.169177 3.469090 2.653547 1.102160 6.999859 6.774399 6.752545 5.587612 7.944169 7.867241 6.360323 2.418846 8.774951 9.113581 0.000000 5.644545 2.966986 8.787332 6.422399 7.384030 4.922700 4.515338 4.232110 7.416323 2.192001 2.900024 3.298479 1.109161 6.761996 6.869269 7.280371 4.968932 8.246133 7.789491 6.509650 3.553221 9.086341 9.191485 1.776520 0.000000 5.641447 2.978305 8.491410 6.410510 7.020641 4.922625 4.513852 4.237271 6.791311 2.192313 2.905682 3.296850 1.109135 6.835806 7.044654 6.816341 4.977481 7.453468 7.272188 5.765602 3.551795 8.924965 8.938387 1.776470 1.792072 0.000000 0.988755 6.077437 3.649134 2.479355 2.866416 2.543771 1.989219 3.940037 4.165522 4.440663 4.693279 3.236108 5.783638 3.539635 2.068548 2.342766 4.689238 4.757763 4.900323 4.222604 3.541587 3.396554 4.481522 5.823755 6.431851 6.446857 0.000000 6.074922 0.988940 8.027164 5.787543 6.644235 4.445064 4.691685 3.239912 6.281813 2.538324 1.990370 3.934186 2.457463 5.834842 6.524635 6.816308 3.549753 7.132157 6.411700 5.336633 4.681759 8.540787 8.222151 3.555508 2.318280 2.330612 6.639987 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,4,8,10,5,6,11,7,3,2,1/CRV:3.3,5.3,6.3,8.3,9.3,10.3/rA:28OONCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s5;;s2s8s10;s7s10;s10;s4;s4;s5;s8;s9;s9;s9;s12;s3;s3;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3999774 0.4513466 0.3720800 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= 5886 NPrTT= 29721 LenC2= 5498 LenP2D= 18691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.85D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.199091463536 -594.282642852794 -0.083551389258 -594.474412046745 -0.191769193951 -594.480601920139 -0.006189873394 -594.485783942051 -0.005182021911 -594.486152232088 -0.000368290038 -594.486158140485 -0.000005908396 -594.486159886372 -0.000001745887 -594.486036977426 0.000122908946 -594.486037183223 -0.000000205797 -594.486037148801 0.000000034422 -594.486037252031 -0.000000103229 -594.486037256834 -0.000000004803 -594.486037256962 -0.000000000128 -594.486037256984 -0.000000000023 -594.486037256999 -0.000000000015 -594.486037257 16 5.915280501926e+02 -2.975216103914e+03 9.948147622965e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138114. IVT= 97914 IEndB= 97914 NGot= 2818572288 MDV= 2735520735 LenX= 2735520735 LenY= 2735494694 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.83D+02 9.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 6.40D+01 1.65D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 1.72D-01 4.12D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 2.81D-05 6.25D-04. 44 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 3.89D-09 5.90D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 3.38D-13 4.68D-08. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.32D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.541 4.894 123.178 -12.040 5.828 79.609 279.493 22.007 255.442 -28.874 24.737 127.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT895.100S 2017-07-22T23:41:27.000+02:00 -18.78477 -18.78458 -13.97455 -9.95572 -9.95567 -9.93537 -9.91667 -9.91323 -9.90609 -9.90577 -9.89955 -9.89895 -9.87951 -0.96142 -0.96042 -0.80789 -0.77562 -0.71945 -0.67819 -0.66709 -0.64317 -0.60146 -0.55313 -0.54636 -0.52739 -0.49468 -0.46182 -0.44987 -0.42956 -0.41104 -0.39757 -0.38875 -0.38755 -0.37646 -0.35949 -0.34833 -0.34436 -0.34169 -0.32906 -0.32387 -0.31835 -0.30719 -0.30457 -0.29570 -0.28657 -0.25197 -0.21829 -0.18055 -0.17012 -0.03378 -0.01362 0.02339 0.03141 0.07058 0.09202 0.10163 0.10704 0.11245 0.11789 0.12132 0.13781 0.14435 0.14719 0.15242 0.15625 0.16462 0.17215 0.17837 0.18662 0.19015 0.19815 0.20632 0.21532 0.22395 0.23864 0.24145 0.27162 0.27614 0.28873 0.29406 0.30371 0.31158 0.31799 0.33347 0.34991 0.35713 0.36650 0.37336 0.38048 0.38558 0.39108 0.40456 0.40770 0.42239 0.43405 0.44124 0.44861 0.45658 0.46998 0.49545 0.50379 0.50733 0.52917 0.54652 0.56229 0.58274 0.59345 0.61980 0.63450 0.64751 0.68386 0.71359 0.72700 0.73032 0.75348 0.76557 0.78423 0.84259 0.86515 0.90501 0.93678 0.94902 0.95199 0.95879 0.97021 0.97754 0.98718 1.00534 1.02232 1.04089 1.05488 1.06871 1.09619 1.10853 1.12691 1.13350 1.15804 1.17416 1.19313 1.25899 1.29501 1.31340 1.34957 1.41077 1.47146 1.68781 1.77447 22.30465 22.51219 22.55193 22.60395 22.62265 22.64709 22.66242 22.68231 22.71404 22.80006 31.47618 41.51532 41.54538 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 O O N 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 -0.424234 -0.433737 -0.546960 -0.640703 -0.094299 0.462488 0.061305 -0.547132 -0.697656 0.366902 0.107157 -0.532933 -0.857276 0.227183 0.196643 0.223517 0.255759 0.240625 0.190805 0.240176 0.251431 0.259042 0.260950 0.251775 0.231116 0.231867 0.353225 0.362966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.071010 -0.070771 -0.026969 -0.216878 0.129218 0.462488 0.061305 -0.291372 -0.026049 0.366902 0.107157 -0.281502 -0.142519 0.00000 -1.94640130e-01 -7.14599246e-02 -3.72526769e-01 1.71540780e+02 4.89355855e+00 1.23177742e+02 -1.20403659e+01 5.82848236e+00 7.96088750e+01 -11.0581 -9.9836 -0.0008 -0.0006 -0.0002 7.2483 42.4235 57.5203 64.7028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9432 57.4435 64.6096 132.1168 143.4313 190.4569 210.5182 234.5650 243.7465 267.2049 276.2647 281.1187 291.7904 312.8352 335.0982 377.3039 412.6758 431.6019 451.5012 465.5832 523.7596 563.4832 580.6929 628.5812 692.3068 723.0502 741.9551 812.1223 827.2635 870.4362 883.1071 890.1304 936.7710 983.0082 992.6663 1041.8852 1068.3491 1082.2311 1116.3368 1135.1631 1154.1744 1167.6108 1185.9612 1216.0833 1233.6969 1262.7174 1285.4854 1325.8051 1337.5622 1359.3983 1385.8681 1388.8950 1394.8844 1442.2676 1468.4839 1471.6394 1476.4166 1477.7569 1487.2744 1498.1525 1585.0915 1636.8819 1652.5438 2928.4955 2953.7906 2970.1831 2977.7439 3021.5891 3027.0845 3073.9766 3089.1216 3107.1926 3149.6619 3153.9661 3440.5771 3569.6966 3585.1496 3587.6260 2.9250 3.7787 3.7288 4.4324 1.1008 3.5522 1.1280 1.0871 1.4446 1.8563 2.9096 3.3244 1.2992 2.7327 4.0147 3.0977 2.8877 2.8521 2.5627 3.9249 3.2319 2.8448 1.7604 4.9382 4.9155 4.1674 4.8980 2.9418 2.5212 1.5416 1.5310 1.4810 1.8438 1.4870 1.4074 1.4978 2.1943 2.8379 2.0312 1.4290 1.3489 2.1076 2.1392 1.9015 1.4490 1.3565 1.4061 2.0176 1.7790 1.4551 1.8866 2.0280 1.2360 2.2964 1.0651 1.0498 1.0474 1.0808 1.4229 3.4762 6.7503 1.0974 6.9887 1.0681 1.0400 1.0664 1.0581 1.0979 1.0929 1.0930 1.0945 1.1007 1.0915 1.0921 1.0444 1.0976 1.0655 1.0654 0.0030 0.0073 0.0092 0.0456 0.0133 0.0759 0.0295 0.0352 0.0506 0.0781 0.1308 0.1548 0.0652 0.1576 0.2656 0.2598 0.2897 0.3130 0.3078 0.5013 0.5224 0.5322 0.3497 1.1496 1.3881 1.2837 1.5886 1.1431 1.0166 0.6882 0.7035 0.6914 0.9533 0.8466 0.8171 0.9580 1.4756 1.9583 1.4914 1.0849 1.0587 1.6929 1.7728 1.6568 1.2993 1.2744 1.3690 2.0895 1.8752 1.5843 2.1349 2.3049 1.4169 2.8145 1.3532 1.3396 1.3452 1.3906 1.8544 4.5969 9.9926 1.7325 11.2449 5.3968 5.3461 5.5431 5.5276 5.9060 5.9003 6.0854 6.1536 6.2612 6.3799 6.4009 7.2839 8.2402 8.0692 8.0791 0.4858 0.1303 0.0766 0.2890 0.0447 1.1073 0.3739 57.1961 33.4150 101.9623 24.9816 10.0925 83.1292 7.7164 12.1045 3.1936 9.6775 2.5482 2.4743 5.5616 22.4142 22.8844 287.9802 8.0953 15.4973 1.0433 9.4384 40.9379 4.5076 3.6147 29.6749 16.9332 2.4105 34.4105 9.8718 6.7719 40.6469 11.1019 27.2736 133.7165 11.6037 94.7885 22.9289 144.3128 14.8911 1.9052 6.2224 7.0042 5.9412 2.1994 24.8225 70.1139 13.3340 3.9503 6.7686 5.8997 10.5951 13.4486 8.3321 131.7147 0.4601 46.5986 0.3869 56.7785 42.2768 3.4803 34.9256 24.2744 28.6010 37.6195 12.8110 26.0529 9.2335 2.2750 2.3608 0.1340 41.0321 11.4137 8 8 7 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 -0.02 0.04 -0.09 0.03 -0.01 0.10 -0.03 0.12 0.14 0.01 0.03 0.01 -0.05 -0.07 0.05 0.00 0.02 -0.01 -0.01 0.03 -0.05 0.01 0.01 0.03 0.02 -0.24 -0.17 0.00 0.02 -0.01 0.02 0.01 0.04 -0.01 0.03 -0.05 0.01 0.01 0.00 0.02 0.07 -0.06 0.04 0.07 0.08 -0.17 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