Gaussian 09 GINC-KIMIK2064 CBGUSER 000225376 EM64L-G09RevD.01 10-Dec-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 126.0917 0 1 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-633.inp" -scrdir="/scratch/" chk=000225376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 9 10 23 5 6 9 11 5 7 10 12 13 14 8 15 16 8 17 18 19 20 21 22 1.224 1.482 1.3927 1.018 1.5385 1.5422 1.5469 1.1178 1.5349 1.5409 1.5265 1.118 1.1054 1.1057 1.5347 1.1059 1.1079 1.5349 1.1066 1.1084 1.1086 1.1064 1.1138 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 5 5 6 6 9 5 5 5 7 7 10 3 3 3 4 4 13 3 3 3 8 8 15 4 4 4 8 8 17 6 6 6 7 7 19 2 2 2 3 3 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 23 6 9 11 9 11 11 7 10 12 10 12 12 4 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 21 22 21 22 22 2 4 4 125.3114 116.4042 118.2836 109.985 109.808 109.0707 112.5947 107.9481 107.3284 110.5743 110.3729 110.1452 108.9967 109.2231 107.461 108.6188 110.5362 110.7141 110.2021 110.5804 106.1861 112.8965 110.0484 108.7348 109.6311 109.4094 105.8733 111.8645 109.0094 109.661 110.0805 109.916 106.1426 112.199 109.6322 109.77 109.5467 109.6981 105.793 113.82 108.7254 108.1768 109.8826 109.0928 106.9032 118.259 123.2106 118.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 23 23 23 9 9 23 23 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 3 21 22 1 4 1 4 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 3 13 14 3 13 14 3 13 14 8 17 18 8 17 18 8 17 18 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 -5.6287 -128.4613 115.7898 174.7062 51.8736 -63.8753 -179.047 1.2176 0.6124 -179.123 60.5293 -60.4908 -177.8717 -63.9096 175.0703 57.6894 178.7369 57.7167 -59.6642 -55.3525 -178.1961 66.2594 67.4608 -55.3828 -170.9273 -174.2507 62.9057 -52.6388 36.5787 158.7754 -84.329 -86.3337 35.863 152.7585 155.0145 -82.7888 34.1068 -61.5903 59.6353 176.729 59.0925 -179.6819 -62.5882 177.5929 -61.1815 55.9122 56.5124 -65.4617 178.7301 -64.9869 173.039 57.2309 177.8762 55.9021 -59.9061 152.1527 -28.1258 -86.2256 93.4959 32.0244 -148.2541 49.7572 -72.1962 172.0011 172.833 50.8796 -64.9231 -71.4729 166.5737 50.771 -49.8797 72.1224 -172.1645 71.4778 -166.5201 -50.807 -171.9515 -49.9494 65.7637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3675 LenP2D= 13612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00501 0.00706 0.01006 0.01133 0.01375 0.02138 0.02646 0.02961 0.03847 0.04222 0.04283 0.04518 0.04600 0.04766 0.04811 0.05156 0.05423 0.05492 0.05538 0.06123 0.06617 0.06987 0.07156 0.07615 0.08078 0.08131 0.08374 0.08666 0.09400 0.09720 0.10604 0.12140 0.15370 0.16072 0.16455 0.17186 0.22081 0.25599 0.25933 0.26260 0.26896 0.27027 0.27620 0.28478 0.28553 0.29359 0.31741 0.31790 0.32026 0.32181 0.32692 0.32767 0.32832 0.32961 0.32984 0.33036 0.33056 0.33087 0.34342 0.42456 0.44676 0.80995 RFO step: Lambda=-1.44345173D-06. 1 2 3 0.00187063 0.00000369 0.00000000 0.00000351 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.40257 2.79773 2.62104 1.93711 2.92513 2.93871 2.93092 2.09333 2.92454 2.94789 2.89922 2.08749 2.09268 2.09279 2.92918 2.09396 2.09712 2.92497 2.09588 2.08878 2.09155 2.09155 2.09538 2.09793 2.23139 2.05475 1.99604 1.91880 1.89880 1.91325 1.98804 1.88413 1.85912 1.92298 1.94158 1.93998 1.90907 1.89813 1.85029 1.89214 1.92146 1.93028 1.91566 1.93072 1.87377 1.97549 1.91735 1.88059 1.92198 1.90271 1.86173 1.94614 1.88637 1.91264 1.91438 1.92745 1.87505 1.94684 1.91382 1.91405 1.90847 1.91841 1.86024 1.97047 1.90369 1.89920 1.91532 1.90248 1.86995 2.11321 2.13859 2.03099 -0.15516 -2.28927 1.95942 3.03771 0.90360 -1.13089 -3.12304 0.04835 -0.03127 3.14012 1.05761 -1.03812 -3.10598 -1.13045 3.05701 0.98914 3.12613 1.03040 -1.03747 -0.96677 -3.12302 1.13841 1.16931 -0.98694 -3.00869 -3.05314 1.07380 -0.94795 0.68426 2.81184 -1.42846 -1.46277 0.66481 2.70769 2.74538 -1.41023 0.63265 -1.08930 1.01004 3.07456 1.03093 3.13028 -1.08839 3.08850 -1.09533 0.96918 1.01154 -1.09388 -3.13218 -1.12793 3.04984 1.01154 -3.14132 1.03645 -1.00185 2.68570 -0.48617 -1.46916 1.64216 0.57463 -2.59723 0.87588 -1.24086 3.00533 3.02958 0.91284 -1.12415 -1.21670 2.94974 0.91275 -0.88808 1.23176 -3.01502 1.20085 -2.96249 -0.92609 -3.01903 -0.89918 1.13722 -0.00047 0.00005 0.00037 -0.00023 0.00001 -0.00014 -0.00001 0.00006 0.00002 -0.00009 -0.00021 -0.00002 0.00002 0.00001 -0.00005 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00009 -0.00021 0.00004 0.00017 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00007 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00011 -0.00020 0.00009 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00002 0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00003 0.00000 0.00002 0.00008 -0.00004 -0.00005 -0.00003 0.00001 -0.00006 0.00004 0.00001 0.00006 -0.00014 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00004 -0.00009 0.00008 0.00001 0.00003 -0.00006 -0.00003 0.00008 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00003 0.00011 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 0.00004 -0.00004 0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00009 0.00016 -0.00005 -0.00015 -0.00003 0.00003 -0.00008 0.00010 -0.00027 -0.00026 -0.00036 -0.00014 -0.00013 -0.00023 0.00066 0.00010 0.00053 -0.00003 -0.00005 -0.00008 -0.00002 -0.00013 -0.00016 -0.00010 -0.00005 -0.00008 -0.00001 0.00013 0.00007 0.00012 0.00013 0.00008 0.00012 0.00014 0.00009 0.00013 0.00027 0.00033 0.00018 0.00022 0.00028 0.00013 0.00019 0.00025 0.00010 0.00001 -0.00001 0.00001 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00007 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00050 0.00008 -0.00051 0.00007 -0.00048 0.00010 -0.00022 -0.00020 -0.00017 -0.00015 -0.00013 -0.00010 -0.00023 -0.00021 -0.00018 0.00021 0.00021 0.00018 0.00016 0.00016 0.00013 0.00016 0.00015 0.00012 -0.00055 0.00009 0.00082 -0.00053 -0.00006 -0.00050 -0.00012 0.00022 0.00001 -0.00043 -0.00064 -0.00004 0.00006 0.00001 -0.00017 0.00000 0.00011 -0.00017 0.00004 0.00002 0.00014 -0.00003 0.00000 0.00029 -0.00114 0.00006 0.00096 0.00005 -0.00005 -0.00017 0.00040 -0.00026 0.00002 -0.00040 0.00060 -0.00016 -0.00015 -0.00028 0.00040 -0.00020 0.00028 0.00002 0.00079 -0.00020 -0.00068 0.00028 0.00002 0.00021 -0.00029 0.00031 -0.00056 -0.00004 0.00030 -0.00052 0.00058 0.00004 -0.00038 0.00050 0.00032 -0.00027 0.00031 -0.00039 -0.00051 0.00005 -0.00011 0.00009 0.00047 -0.00025 -0.00028 0.00026 -0.00085 0.00051 -0.00704 -0.00759 -0.00725 -0.00385 -0.00441 -0.00407 0.00333 0.00580 0.00021 0.00268 0.00041 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-0.00059 0.00000 0.00027 -0.00050 0.00053 0.00006 -0.00036 0.00052 0.00031 -0.00027 0.00028 -0.00036 -0.00054 0.00002 -0.00002 0.00026 0.00042 -0.00040 -0.00031 0.00028 -0.00094 0.00060 -0.00731 -0.00785 -0.00762 -0.00400 -0.00454 -0.00430 0.00399 0.00589 0.00075 0.00265 0.00035 -0.00069 0.00003 -0.00022 -0.00126 -0.00054 -0.00003 -0.00107 -0.00035 0.00114 0.00125 0.00184 0.00139 0.00150 0.00208 0.00149 0.00160 0.00219 0.00422 0.00451 0.00415 0.00388 0.00417 0.00381 0.00392 0.00422 0.00385 -0.00108 -0.00040 -0.00086 -0.00120 -0.00051 -0.00097 -0.00042 0.00027 -0.00019 0.00035 -0.00048 0.00007 -0.00001 -0.00084 -0.00028 -0.00027 -0.00110 -0.00054 0.00046 -0.00146 0.00024 -0.00167 0.00008 -0.00183 -0.00172 -0.00264 -0.00201 -0.00165 -0.00256 -0.00194 -0.00239 -0.00330 -0.00268 0.00095 0.00188 0.00119 0.00163 0.00256 0.00187 0.00155 0.00248 0.00179 2.40204 2.79790 2.62182 1.93654 2.92503 2.93821 2.93074 2.09359 2.92456 2.94752 2.89844 2.08748 2.09273 2.09279 2.92900 2.09393 2.09721 2.92480 2.09590 2.08879 2.09167 2.09150 2.09538 2.09826 2.23015 2.05488 1.99700 1.91888 1.89868 1.91305 1.98852 1.88387 1.85911 1.92261 1.94216 1.93979 1.90887 1.89788 1.85071 1.89194 1.92172 1.93028 1.91649 1.93057 1.87305 1.97587 1.91737 1.88079 1.92168 1.90297 1.86114 1.94614 1.88664 1.91213 1.91490 1.92751 1.87468 1.94737 1.91413 1.91378 1.90875 1.91805 1.85970 1.97049 1.90367 1.89947 1.91574 1.90208 1.86964 2.11349 2.13765 2.03159 -0.16247 -2.29713 1.95181 3.03371 0.89906 -1.13519 -3.11905 0.05425 -0.03052 -3.14041 1.05797 -1.03880 -3.10595 -1.13067 3.05575 0.98860 3.12610 1.02932 -1.03782 -0.96563 -3.12177 1.14025 1.17070 -0.98544 -3.00660 -3.05165 1.07540 -0.94576 0.68848 2.81636 -1.42432 -1.45890 0.66898 2.71149 2.74930 -1.40601 0.63650 -1.09039 1.00964 3.07371 1.02973 3.12976 -1.08936 3.08809 -1.09507 0.96900 1.01189 -1.09436 -3.13210 -1.12794 3.04900 1.01126 -3.14158 1.03535 -1.00239 2.68615 -0.48762 -1.46892 1.64049 0.57472 -2.59906 0.87416 -1.24349 3.00332 3.02794 0.91028 -1.12609 -1.21909 2.94644 0.91007 -0.88713 1.23364 -3.01383 1.20248 -2.95993 -0.92422 -3.01748 -0.89670 1.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000465 0.000068 0.009749 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.697464e-06 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 9 10 23 5 6 9 11 5 7 10 12 13 14 8 15 16 8 17 18 19 20 21 22 1.2714 1.4805 1.387 1.0251 1.5479 1.5551 1.551 1.1077 1.5476 1.56 1.5342 1.1046 1.1074 1.1075 1.5501 1.1081 1.1097 1.5478 1.1091 1.1053 1.1068 1.1068 1.1088 1.1102 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001 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 9 9 10 5 5 5 6 6 9 5 5 5 7 7 10 3 3 3 4 4 13 3 3 3 8 8 15 4 4 4 8 8 17 6 6 6 7 7 19 2 2 2 3 3 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 23 6 9 11 9 11 11 7 10 12 10 12 12 4 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 21 22 21 22 22 2 4 4 127.8491 117.7286 114.3645 109.9393 108.7932 109.6209 113.9063 107.9526 106.5199 110.1784 111.2442 111.1525 109.3816 108.7546 106.0136 108.4119 110.0915 110.597 109.7592 110.6222 107.3589 113.1872 109.8558 107.7501 110.1214 109.0172 106.6694 111.5053 108.0812 109.586 109.6856 110.435 107.4322 111.546 109.6537 109.6668 109.347 109.9166 106.584 112.8995 109.0735 108.8163 109.7396 109.0039 107.1402 121.0779 122.532 116.3669 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 10 23 23 23 9 9 23 23 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 7 7 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 21 22 3 21 22 1 4 1 4 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 3 13 14 3 13 14 3 13 14 8 17 18 8 17 18 8 17 18 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 -8.8902 -131.1658 112.2666 174.0478 51.7723 -64.7953 -178.9368 2.7704 -1.7917 -180.0844 60.5969 -59.4798 -177.9596 -64.7699 175.1535 56.6737 179.1141 59.0374 -59.4424 -55.3921 -178.9361 65.2263 66.9966 -56.5475 -172.3851 -174.932 61.524 -54.3136 39.2054 161.1068 -81.8449 -83.8107 38.0906 155.139 157.2986 -80.8001 36.2482 -62.4126 57.8712 176.1594 59.0679 179.3517 -62.3602 176.9582 -62.758 55.5302 57.9571 -62.6744 -179.4605 -64.6254 174.7431 57.957 -179.9842 59.3842 -57.4018 153.8791 -27.8552 -84.1767 94.0889 32.924 -148.8103 50.1844 -71.0958 172.193 173.5823 52.3022 -64.4091 -69.7121 169.0078 52.2966 -50.8835 70.5748 -172.7478 68.8035 -169.7382 -53.0608 -172.9775 -51.5192 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247627 0.000000 4.150821 2.537893 0.000000 2.423836 2.510044 2.496216 0.000000 3.631080 2.809484 1.538529 1.534949 0.000000 4.660980 3.333880 1.542178 2.945079 2.523337 0.000000 3.202602 3.330252 2.966197 1.540879 2.528383 2.547739 0.000000 3.902318 3.237925 2.564222 2.547862 2.977884 1.534686 1.534850 0.000000 3.637884 1.481991 1.546898 2.981390 2.524471 2.569892 3.651689 3.156440 0.000000 1.223997 1.392668 2.927673 1.526469 2.513472 3.536071 2.497138 3.030251 2.553781 0.000000 5.168431 3.426622 1.117835 3.469191 2.177264 2.165716 3.967558 3.505764 2.161600 3.950611 0.000000 2.597491 3.352625 3.478415 1.118014 2.188166 3.973327 2.181436 3.507451 3.971650 2.145745 4.334154 0.000000 4.519292 3.891795 2.186838 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3.510905 3.498524 3.939422 2.174380 2.173601 1.106363 4.178559 4.054418 4.318105 4.331957 4.073741 5.014718 2.539693 2.446397 2.455705 2.549995 1.766505 0.000000 4.278158 2.120534 2.192113 3.811226 3.465105 2.654906 4.134180 3.242718 1.113798 3.299861 2.656429 4.872436 4.331601 3.832433 2.423817 3.674092 4.953336 4.779968 2.807985 4.102285 0.000000 4.217868 2.114662 2.183080 3.690781 2.970657 3.475385 4.605735 4.233547 1.115420 3.225750 2.329329 4.532159 3.906745 2.796353 3.633204 4.277061 5.320538 5.347525 4.040176 5.255366 1.790852 0.000000 2.461283 1.018005 3.457505 3.433338 3.807641 4.193020 4.190287 4.019941 2.138796 2.078321 4.254135 4.173498 4.899126 3.854846 4.431306 5.224826 5.221052 4.414665 3.327124 5.013625 2.451718 2.512771 0.000000 1.9400453 1.4087503 1.1373786 -9.90575 -9.89750 -9.89458 -9.89314 -9.89048 -0.95417 -0.83671 -0.76323 -0.69984 -0.68171 -0.62241 -0.57273 -0.54264 -0.53893 -0.46363 -0.45356 -0.43292 -0.41546 -0.40651 -0.38559 -0.37878 -0.35649 -0.35389 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13242 0.85928 0.96766 0.83420 1.06308 1.21975 1.13448 0.22384 0.41739 0.38739 1.15917 0.83116 0.82465 0.69651 0.98381 1.01919 1.10690 0.16351 0.19360 0.36757 1.17431 0.81416 0.72134 0.57965 0.87725 0.87618 0.86706 0.05932 0.05864 0.02542 1.17428 0.81411 0.72424 0.58780 0.88488 0.87649 0.88209 0.05118 0.07010 0.10920 1.17426 0.81420 0.71963 0.65147 0.89049 0.89588 0.88643 0.14673 0.15416 0.13996 1.17429 0.81421 0.72315 0.63078 0.88647 0.87938 0.89669 0.16590 0.11442 0.16308 1.17428 0.81421 0.72309 0.63626 0.89600 0.88155 0.88673 0.15067 0.15146 0.12438 1.17426 0.81426 0.72115 0.62784 0.88972 0.89016 0.89007 0.13046 0.12855 0.16380 1.17434 0.81426 0.72972 0.64587 0.79532 0.90072 0.92897 0.07796 0.17459 0.18451 1.17452 0.81402 0.79104 0.24555 0.87381 0.82433 0.79919 0.08925 0.10149 0.16671 0.51368 0.28159 0.50877 0.24987 0.51444 0.27223 0.51493 0.26792 0.51638 0.27736 0.51495 0.28076 0.51471 0.27846 0.51272 0.25295 0.51481 0.25084 0.51503 0.28259 0.51356 0.27382 0.51440 0.26563 0.49540 0.19231 3.9432 -1.7501 0.2995 4.3245 -71.8684 -56.0379 -58.1903 3.5189 -0.5770 2.6231 -9.8362 5.9943 3.8419 3.5189 -0.5770 2.6231 23.3067 -7.3780 0.6556 -6.7307 -9.8103 3.8271 -6.7417 -3.1014 -3.1620 -4.0324 -861.9178 -537.6490 -320.0768 22.8167 -7.7167 5.0136 3.4028 0.4558 5.2732 -210.0266 -172.2447 -135.9609 8.7807 7.0762 3.5002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315321 0.000000 4.230089 2.526736 0.000000 2.463352 2.483473 2.510848 0.000000 3.705005 2.793665 1.547913 1.547601 0.000000 4.721440 3.326492 1.555097 2.962294 2.540897 0.000000 3.236952 3.329887 2.989607 1.559958 2.548346 2.561378 0.000000 3.938386 3.235124 2.592141 2.568954 3.007696 1.550055 1.547828 0.000000 3.716229 1.480497 1.550979 2.984488 2.519604 2.603591 3.688861 3.204327 0.000000 1.271383 1.386993 2.960292 1.534204 2.543521 3.565752 2.525019 3.055044 2.575954 0.000000 5.243989 3.409378 1.107744 3.480027 2.185109 2.169647 3.982728 3.523677 2.147022 3.975666 0.000000 2.594118 3.309968 3.488557 1.104650 2.202070 3.984028 2.182154 3.513336 3.957547 2.123460 4.348451 0.000000 4.580221 3.872901 2.190906 2.186361 1.107400 2.778392 2.767480 3.330598 3.489376 3.500175 2.518959 2.559240 0.000000 3.868880 2.967051 2.197411 2.197458 1.107458 3.511552 3.517964 4.041987 2.738207 2.821658 2.529280 2.526878 1.784546 0.000000 5.407974 3.750567 2.194703 3.954653 3.504915 1.108075 3.518608 2.193680 2.832131 4.286183 2.513060 5.017521 3.798286 4.361279 0.000000 5.498841 4.291916 2.168436 3.407629 2.794320 1.109746 2.876954 2.180653 3.529670 4.352465 2.433667 4.266924 2.574398 3.788094 1.778997 0.000000 4.181023 4.286930 3.412779 2.176581 2.785594 2.878182 1.109093 2.186875 4.441410 3.474074 4.222383 2.487379 2.544907 3.776679 3.895191 2.752344 0.000000 3.015068 3.746486 3.982237 2.193458 3.506105 3.518623 1.105334 2.193676 4.423610 2.744370 5.023070 2.495816 3.778960 4.360275 4.355433 3.892775 1.785039 0.000000 3.521859 2.751983 2.930636 2.893242 3.509889 2.186713 2.180795 1.106801 2.971627 2.784909 3.918541 3.867850 4.095493 4.396850 2.479670 3.090396 3.092358 2.471678 0.000000 4.831661 4.299018 3.536553 3.524106 3.969649 2.186880 2.188136 1.106799 4.227752 4.080395 4.334926 4.345799 4.083638 5.046116 2.557185 2.463111 2.479962 2.567055 1.774626 0.000000 4.356661 2.119967 2.190140 3.828085 3.465119 2.703021 4.195412 3.316759 1.108825 3.326502 2.623430 4.869638 4.332700 3.810874 2.490384 3.716878 4.983818 4.863879 2.889723 4.183172 0.000000 4.281380 2.117691 2.181609 3.665126 2.937081 3.506597 4.619942 4.271555 1.110178 3.226443 2.322346 4.486599 3.880886 2.740839 3.687875 4.292387 5.294704 5.375270 4.079568 5.297279 1.785374 0.000000 2.471245 1.025074 3.464374 3.396308 3.796087 4.203777 4.184809 4.021819 2.157520 2.036566 4.258161 4.108643 4.885875 3.844585 4.464400 5.224837 5.201792 4.424951 3.323533 5.018939 2.475106 2.545016 0.000000 1.9169052 1.3853678 1.1165506 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= 125 125 125 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3675 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.84D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.811111363146 -441.783820002757 0.027291360389 -441.984526670496 -0.200706667739 -441.956338633389 0.028188037107 -442.038138936632 -0.081800303242 -442.058722279343 -0.020583342711 -442.058973278090 -0.000250998748 -442.059003572023 -0.000030293932 -442.059004749653 -0.000001177630 -442.059430067884 -0.000425318231 -442.059431509618 -0.000001441734 -442.059431496638 0.000000012980 -442.059431535289 -0.000000038651 -442.059431544836 -0.000000009547 -442.059431546140 -0.000000001304 -442.059431546175 -0.000000000034 -442.059431546178 -0.000000000003 -442.059431546 17 4.400791406087e+02 -2.180836982354e+03 7.230906236504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55136369e+00 -6.88557931e-01 1.17818738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062494785 0.028710174 -0.010757189 0.025206488 0.001787744 0.009988900 0.006325852 -0.006338262 0.002567412 -0.003485548 -0.000340658 0.008644460 0.001350312 -0.002577098 0.006030512 0.007275882 0.000108938 -0.000860804 -0.002367969 0.010694028 -0.002149980 -0.000132249 0.003214979 -0.008780049 -0.002233589 -0.009764618 -0.002049274 0.034547099 -0.026568026 0.003801680 -0.004439364 0.002330954 -0.003654151 0.001895824 -0.004141336 -0.007669405 0.001953619 0.001286039 -0.000361995 -0.001071250 -0.001422128 -0.000017410 0.000671807 -0.001395058 -0.000824381 0.000013687 0.000771939 0.001842613 0.001611522 -0.000375003 0.001903695 0.000271922 -0.001017359 0.000708066 -0.000160333 -0.000061083 0.001009961 0.000404298 0.000389106 -0.000103013 0.000367090 0.000202786 0.002900184 0.001319618 0.002104799 -0.001326809 -0.006829934 0.002399144 -0.000843021 0.062494785 0.010967338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.064149064099 -442.064503169198 -0.000354105099 -442.064487011418 0.000016157780 -442.064508048772 -0.000021037354 -442.064986894825 -0.000478846053 -442.064988360858 -0.000001466032 -442.064988332056 0.000000028802 -442.064988525675 -0.000000193619 -442.064988531534 -0.000000005859 -442.064988532894 -0.000000001360 -442.064988533347 -0.000000000453 -442.064988533348 -0.000000000001 -442.064988533351 -0.000000000003 -442.064988533 13 4.397969375075e+02 -2.172742917557e+03 7.192143505187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.716446 -14.018391 -9.986506 -9.942465 -9.915302 -9.906072 -9.900048 -9.897898 -9.894736 -9.892283 -0.930011 -0.838560 -0.759040 -0.699764 -0.678866 -0.626035 -0.572203 -0.542801 -0.538237 -0.465730 -0.453712 -0.432562 -0.415055 -0.405541 -0.386935 -0.377539 -0.353733 -0.351332 -0.337998 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57.402657 57.379570 57.367625 57.389036 80.073864 105.843233 4.397969375075D+02 PT515.100S 2017-12-10T02:54:51.000+01:00 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 O N C C C C C C C C H H H H H H H H H H H H H -0.239481 -0.346089 -0.053323 -0.174344 -0.473212 -0.448364 -0.438630 -0.430284 -0.426264 0.120077 0.204727 0.241363 0.213326 0.217159 0.206264 0.204289 0.206831 0.234330 0.234357 0.202388 0.212619 0.219967 0.312295 0.00000 -9.90607 -9.90005 -9.89790 -9.89474 -9.89228 -0.93001 -0.83856 -0.75904 -0.69976 -0.67887 -0.62603 -0.57220 -0.54280 -0.53824 -0.46573 -0.45371 -0.43256 -0.41506 -0.40554 -0.38694 -0.37754 -0.35373 -0.35133 -0.33800 -0.33289 -0.31604 -0.30522 -0.29596 -0.27953 -0.26430 -0.26379 -0.20337 -0.18633 -0.01153 0.06204 0.08060 0.09513 0.10088 0.10807 0.11151 0.11831 0.12629 0.13585 0.15077 0.16215 0.16846 0.17504 0.17651 0.18749 0.19000 0.20348 0.20410 0.21321 0.22824 0.22921 0.23960 0.25395 0.28354 0.29212 0.30353 0.31573 0.31775 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13251 0.85920 0.97115 0.85750 1.03575 1.20506 1.13751 0.24821 0.42635 0.40213 1.15918 0.83117 0.82504 0.69761 0.98739 1.01848 1.10151 0.16029 0.18927 0.36481 1.17433 0.81416 0.72148 0.58345 0.87594 0.87399 0.86470 0.05946 0.05597 0.03339 1.17430 0.81411 0.72416 0.59196 0.88083 0.87256 0.88084 0.04600 0.07014 0.11096 1.17428 0.81421 0.71948 0.65697 0.88623 0.89396 0.88256 0.14688 0.15879 0.13948 1.17431 0.81422 0.72271 0.63972 0.88231 0.87412 0.89395 0.16557 0.11195 0.16056 1.17431 0.81422 0.72333 0.64377 0.89285 0.87600 0.88222 0.14896 0.15081 0.12537 1.17428 0.81427 0.72127 0.63370 0.88645 0.88611 0.88690 0.12801 0.12860 0.16183 1.17434 0.81426 0.73098 0.64422 0.79308 0.89951 0.93449 0.07875 0.16568 0.18572 1.17458 0.81406 0.78990 0.26192 0.85909 0.81781 0.79087 0.08303 0.11126 0.17849 0.51734 0.27829 0.51361 0.24437 0.51357 0.27483 0.51415 0.27077 0.51519 0.28155 0.51393 0.28563 0.51367 0.28607 0.51335 0.25132 0.51503 0.25263 0.51457 0.28513 0.51466 0.26785 0.51561 0.26012 0.49284 0.19354 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 O N C C C C C C C C H H H H H H H H H H H H H -0.275372 -0.334735 -0.056861 -0.165858 -0.472839 -0.439414 -0.431846 -0.421423 -0.421022 0.118996 0.204371 0.242021 0.211596 0.215075 0.203258 0.200441 0.200265 0.235324 0.232348 0.200294 0.217492 0.224268 0.313621 0.00000 1.63868772e+00 -7.94561420e-01 1.44933079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1651 -2.0196 0.3684 4.6436 -72.4566 -55.7822 -58.4965 3.7111 -0.8494 2.6300 -10.2115 6.4629 3.7486 3.7111 -0.8494 2.6300 26.4463 -8.8990 1.4768 -5.9870 -10.8301 4.9527 -6.0004 -3.3444 -2.7586 -3.9410 -884.8774 -542.8043 -322.3156 26.5682 -11.7547 5.9363 5.1621 -1.5785 7.5771 -213.6546 -175.7951 -137.2925 10.4215 5.7968 4.2952 0 -442.0649885 2.758E-9 1.527E-4 -7.5920279,4.8050439,2.7869839,2.7591421,-0.6314978,1.9553549 C01 [X(C8H13N1O1)] 1.6386877 -0.7945614 0.1449331 @ 0.000437484 -0.000085548 0.000220647 -0.000185807 -0.000392398 -0.000561739 -0.000032410 0.000107242 -0.000211979 -0.000258282 -0.000065897 -0.000244559 0.000098669 0.000074499 -0.000071321 -0.000170610 -0.000002458 0.000084156 0.000082460 -0.000112225 0.000053650 -0.000064191 -0.000079263 0.000160227 0.000097230 0.000159059 0.000078250 -0.000360813 0.000321242 0.000332284 0.000097162 -0.000009598 -0.000024711 0.000047313 -0.000041195 0.000044354 0.000034045 -0.000091373 0.000078994 0.000053463 -0.000024737 0.000032344 0.000005670 0.000077032 -0.000041297 0.000076362 0.000016519 -0.000046205 -0.000064897 0.000060800 0.000034818 -0.000069796 -0.000001529 0.000086359 -0.000025222 0.000069788 -0.000075093 -0.000062173 0.000047451 0.000020719 -0.000021154 -0.000047225 -0.000041328 0.000053755 -0.000070064 0.000024658 0.000231741 0.000089878 0.000066772 126.0917 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000225376 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19172.inp" -scrdir="/scratch/" chk=000225376-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 000225376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000585 0.000155 0.025638 0.007360 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.264837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.6666229361 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315322 0.000000 4.230088 2.526736 0.000000 2.463352 2.483473 2.510848 0.000000 3.705005 2.793665 1.547914 1.547601 0.000000 4.721440 3.326492 1.555098 2.962294 2.540897 0.000000 3.236952 3.329887 2.989608 1.559958 2.548346 2.561378 0.000000 3.938386 3.235124 2.592141 2.568954 3.007696 1.550056 1.547828 0.000000 3.716230 1.480497 1.550978 2.984489 2.519605 2.603591 3.688862 3.204328 0.000000 1.271383 1.386994 2.960292 1.534204 2.543521 3.565753 2.525019 3.055044 2.575954 0.000000 5.243989 3.409378 1.107745 3.480027 2.185110 2.169647 3.982728 3.523678 2.147022 3.975666 0.000000 2.594118 3.309968 3.488557 1.104650 2.202070 3.984028 2.182154 3.513336 3.957547 2.123460 4.348451 0.000000 4.580221 3.872901 2.190906 2.186361 1.107400 2.778392 2.767481 3.330598 3.489377 3.500175 2.518959 2.559240 0.000000 3.868880 2.967050 2.197411 2.197457 1.107458 3.511553 3.517964 4.041987 2.738207 2.821658 2.529281 2.526877 1.784547 0.000000 5.407974 3.750567 2.194703 3.954653 3.504915 1.108075 3.518608 2.193681 2.832130 4.286183 2.513060 5.017521 3.798286 4.361279 0.000000 5.498841 4.291916 2.168437 3.407629 2.794320 1.109745 2.876955 2.180654 3.529670 4.352465 2.433667 4.266924 2.574398 3.788094 1.778998 0.000000 4.181023 4.286930 3.412779 2.176580 2.785594 2.878182 1.109093 2.186875 4.441411 3.474074 4.222384 2.487379 2.544907 3.776678 3.895191 2.752344 0.000000 3.015069 3.746486 3.982237 2.193458 3.506104 3.518623 1.105333 2.193675 4.423610 2.744370 5.023070 2.495816 3.778960 4.360275 4.355433 3.892775 1.785039 0.000000 3.521859 2.751982 2.930636 2.893242 3.509888 2.186713 2.180794 1.106801 2.971626 2.784909 3.918541 3.867849 4.095493 4.396849 2.479670 3.090396 3.092357 2.471677 0.000000 4.831661 4.299018 3.536553 3.524105 3.969648 2.186879 2.188136 1.106798 4.227752 4.080395 4.334926 4.345799 4.083637 5.046115 2.557185 2.463110 2.479962 2.567055 1.774626 0.000000 4.356661 2.119966 2.190139 3.828085 3.465119 2.703021 4.195412 3.316760 1.108824 3.326503 2.623430 4.869638 4.332700 3.810874 2.490384 3.716878 4.983819 4.863879 2.889722 4.183172 0.000000 4.281380 2.117691 2.181608 3.665126 2.937080 3.506597 4.619942 4.271556 1.110178 3.226443 2.322346 4.486599 3.880886 2.740838 3.687874 4.292386 5.294704 5.375270 4.079568 5.297279 1.785374 0.000000 2.471245 1.025073 3.464373 3.396308 3.796087 4.203777 4.184808 4.021819 2.157520 2.036566 4.258161 4.108643 4.885875 3.844585 4.464400 5.224837 5.201791 4.424951 3.323532 5.018938 2.475106 2.545016 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:8,6,7,5,9,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s2s3;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9169048 1.3853679 1.1165505 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= 3741 NPrTT= 18777 LenC2= 3675 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.84D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.820630608847 -441.755663036401 0.064967572446 -441.972217435396 -0.216554398995 -441.945055234384 0.027162201011 -442.029160494620 -0.084105260235 -442.064086332661 -0.034925838042 -442.064501364851 -0.000415032190 -442.064516658997 -0.000015294146 -442.064518904489 -0.000002245492 -442.064983529562 -0.000464625073 -442.064985034460 -0.000001504898 -442.064984908691 0.000000125769 -442.064985081473 -0.000000172782 -442.064985094963 -0.000000013490 -442.064985097803 -0.000000002840 -442.064985097835 -0.000000000032 -442.064985097839 -0.000000000004 -442.064985098 17 4.397969495658e+02 -2.172742891472e+03 7.192143338720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33104932. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.07D+02 5.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 4.44D+01 2.09D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 1.16D-01 3.10D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 6.33D-05 6.74D-04. 33 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 2.50D-09 4.31D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 8.01D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.410 -5.103 90.987 -0.848 -2.657 77.385 163.829 -20.737 152.160 -4.040 -8.040 126.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT799.600S 2017-12-10T02:59:39.000+01:00 -18.71645 -14.01838 -9.98651 -9.94246 -9.91530 -9.90608 -9.90005 -9.89790 -9.89474 -9.89228 -0.93001 -0.83856 -0.75904 -0.69976 -0.67887 -0.62604 -0.57220 -0.54280 -0.53824 -0.46573 -0.45371 -0.43256 -0.41506 -0.40554 -0.38694 -0.37754 -0.35373 -0.35133 -0.33800 -0.33289 -0.31604 -0.30522 -0.29596 -0.27953 -0.26430 -0.26379 -0.20337 -0.18632 -0.01153 0.06205 0.08060 0.09513 0.10088 0.10807 0.11151 0.11832 0.12629 0.13584 0.15077 0.16214 0.16846 0.17503 0.17651 0.18749 0.19000 0.20349 0.20410 0.21321 0.22824 0.22921 0.23960 0.25395 0.28353 0.29211 0.30353 0.31574 0.31775 0.32842 0.34293 0.37297 0.37843 0.38908 0.39879 0.42139 0.43741 0.44203 0.45596 0.45875 0.47783 0.49299 0.49586 0.51513 0.52021 0.53717 0.55075 0.62895 0.67037 0.70045 0.76256 0.77672 0.81913 0.83092 0.84185 0.86319 0.89829 0.90789 0.93685 0.97506 0.99705 1.01115 1.04514 1.06557 1.10405 1.11205 1.12768 1.14635 1.17011 1.18939 1.22330 1.24605 1.29614 1.32191 1.40204 1.44493 1.49832 1.72607 22.41356 22.51065 22.56467 22.61366 22.64002 22.66724 22.67124 22.67508 31.48558 41.58492 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 O N C C C C C C C C H H H H H H H H H H H H H -0.275368 -0.334724 -0.056777 -0.165995 -0.472735 -0.439589 -0.431929 -0.421212 -0.421025 0.119008 0.204364 0.242039 0.211583 0.215053 0.203264 0.200470 0.200288 0.235347 0.232299 0.200273 0.217476 0.224272 0.313618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.275368 -0.021106 0.147588 0.076044 -0.046099 -0.035854 0.003706 0.011359 0.020723 0.119008 0.00000 -1.63992595e+00 7.96714862e-01 1.16137583e-01 9.44103730e+01 -5.10328185e+00 9.09874624e+01 -8.47524542e-01 -2.65745186e+00 7.73846245e+01 -28.0223 0.0004 0.0008 0.0008 9.4289 28.2373 97.6770 154.2800 205.0850 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 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