Gaussian 09 GINC-KIMIK2031 CBGUSER 000210398 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28768.inp" -scrdir="/scratch/" chk=000210398.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 12 12 12 13 13 14 14 15 16 16 16 17 17 17 11 16 11 8 9 5 7 9 6 11 8 10 12 18 19 13 20 14 21 22 23 24 15 25 15 26 27 17 28 29 30 31 32 1.3756 1.4646 1.208 1.3926 1.3237 1.3786 1.5008 1.4454 1.4355 1.4915 1.4245 1.4286 1.5274 1.1142 1.1098 1.4329 1.0987 1.3732 1.0916 1.0969 1.0961 1.0984 1.3716 1.0916 1.426 1.0901 1.0898 1.5139 1.1055 1.1044 1.0965 1.1002 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 8 5 5 7 4 4 6 5 5 8 4 4 4 12 12 18 3 3 6 3 3 4 6 6 14 1 1 2 7 7 7 22 22 23 8 8 15 10 10 15 13 13 14 1 1 1 17 17 28 16 16 16 30 30 31 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 7 9 9 6 11 11 8 10 10 12 18 19 18 19 19 6 13 13 4 20 20 14 21 21 2 5 5 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27 17 28 29 28 29 29 30 31 32 31 32 32 117.9744 118.5874 123.2237 117.7719 118.9987 120.4607 121.2166 118.3136 117.4866 123.8101 118.7031 110.922 110.0714 110.6586 110.0923 110.0187 104.9177 121.9437 118.1032 119.9527 123.7402 117.1042 119.1554 120.2842 118.9962 120.713 122.1446 109.221 128.6343 111.711 111.1642 111.6385 107.5468 107.0948 107.4499 119.7141 118.196 122.0898 120.824 120.59 118.5856 120.5165 120.772 118.7111 109.8445 100.6384 108.5745 113.2629 112.725 111.0423 111.4891 111.2632 111.4967 107.4323 107.7173 107.223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 9 9 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 10 10 5 5 8 8 4 4 4 18 18 18 19 19 19 3 3 6 6 6 6 21 21 8 8 25 25 10 10 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 16 16 16 8 8 9 9 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 17 28 29 6 13 4 20 6 11 6 11 12 18 19 12 18 19 3 20 3 20 8 10 8 10 1 2 1 2 3 13 3 13 14 21 14 21 22 23 24 22 23 24 22 23 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 30 31 32 30 31 32 30 31 32 1.9897 -177.987 77.218 -163.111 -46.4613 0.2582 -179.9749 0.6378 -179.5075 179.2176 0.3322 0.0872 -178.7982 -83.8015 38.2885 153.7989 95.3188 -142.5912 -27.0808 -0.8159 179.3322 -179.9842 0.1639 0.7211 -179.1283 179.6383 -0.2111 -65.2965 114.7288 115.7948 -64.1799 -0.9231 179.3143 178.9342 -0.8284 -179.4558 1.4762 0.6965 -178.3715 -59.7982 -179.9391 60.0922 178.124 57.9831 -61.9856 62.9725 -57.1684 -177.1371 -179.4089 0.4978 0.3627 -179.7305 -0.0967 -179.867 178.955 -0.8152 0.2491 -179.9789 -179.654 0.1181 -0.3887 179.8346 179.3861 -0.3906 169.8751 -70.2123 49.4401 58.2344 178.1471 -62.2006 -68.9065 51.0062 170.6585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8056 LenP2D= 26756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.15D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00406 0.00467 0.00616 0.00724 0.01499 0.01646 0.01701 0.01735 0.01755 0.01925 0.01947 0.02042 0.02062 0.02084 0.02106 0.02133 0.02169 0.02270 0.02529 0.04306 0.05027 0.05413 0.05510 0.05519 0.05598 0.05690 0.05872 0.06418 0.09377 0.11758 0.12828 0.13775 0.15047 0.15780 0.15974 0.15992 0.16000 0.16002 0.16008 0.16015 0.16047 0.16082 0.16135 0.20652 0.21051 0.21925 0.22546 0.23377 0.24037 0.24381 0.24947 0.25020 0.26081 0.26445 0.29259 0.30047 0.31127 0.31520 0.32009 0.32481 0.32655 0.33056 0.33296 0.33633 0.33809 0.33875 0.33937 0.34045 0.34089 0.34110 0.34581 0.34666 0.34719 0.34814 0.34935 0.36050 0.38545 0.38752 0.39423 0.40326 0.41682 0.43124 0.45500 0.48527 0.49691 0.50113 0.55994 0.58674 0.93698 RFO step: Lambda=-7.75285638D-09. 1 2 0.00026399 0.00000005 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.63906 2.83477 2.37356 2.62551 2.53616 2.66639 2.87401 2.71916 2.73759 2.84250 2.74164 2.71204 2.93578 2.08329 2.09067 2.70423 2.07508 2.64018 2.06542 2.08782 2.08820 2.08808 2.63671 2.06771 2.70351 2.07039 2.06991 2.89264 2.08212 2.08624 2.08970 2.08362 2.08515 2.03251 2.04844 2.18143 2.04578 2.05476 2.08778 2.12726 2.06765 2.05359 2.16813 2.06126 1.96612 1.92116 1.89284 1.90841 1.89893 1.87393 2.13733 2.05049 2.09536 2.19317 2.02355 2.06646 2.10542 2.08674 2.09073 2.13968 1.95426 2.18898 1.93953 1.92677 1.94414 1.88809 1.87952 1.88364 2.10158 2.04660 2.13501 2.11121 2.08653 2.08542 2.09154 2.10034 2.09131 1.92970 1.80503 1.89475 1.95634 1.94540 1.92697 1.91267 1.93539 1.93551 1.88738 1.88931 1.90235 -0.00250 -3.12082 1.50664 -2.67932 -0.63247 0.00418 -3.13562 0.01129 -3.13311 3.07728 -0.03016 -0.00980 -3.11723 -1.26833 0.86654 2.91193 1.81849 -2.32983 -0.28444 -0.00846 3.13600 -3.09959 0.04486 0.02340 -3.14021 3.13200 -0.03161 -0.86346 2.30219 2.31191 -0.80563 -0.02115 3.11861 3.14108 -0.00235 -3.11561 0.05200 0.00388 -3.11170 -1.00994 -3.10493 1.08584 3.13122 1.03622 -1.05620 1.08949 -1.00551 -3.09793 3.13949 -0.00075 -0.00036 -3.14060 -0.00274 -3.13779 3.11278 -0.02227 0.00160 -3.14119 -3.14141 -0.00102 -0.00007 -3.14047 3.13499 -0.00541 3.04517 -1.15570 0.96038 1.04116 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0.00001 -0.00001 0.00003 0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00010 -0.00009 0.00024 0.00025 0.00027 -0.00001 -0.00002 0.00003 -0.00002 -0.00011 -0.00005 0.00002 0.00007 -0.00039 -0.00045 -0.00041 -0.00051 -0.00057 -0.00054 -0.00003 0.00002 0.00008 0.00013 0.00000 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00010 -0.00011 -0.00013 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00012 0.00008 0.00014 0.00013 0.00009 0.00007 0.00007 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 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0.00004 0.00004 0.00001 0.00006 0.00005 0.00003 0.00004 0.00004 0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00010 -0.00006 -0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00010 0.00000 0.00000 0.00006 0.00004 0.00000 0.00009 -0.00003 0.00002 -0.00004 0.00001 -0.00005 -0.00010 -0.00006 0.00036 0.00038 0.00038 -0.00002 -0.00008 0.00003 -0.00007 0.00003 0.00001 -0.00001 -0.00003 -0.00037 -0.00039 -0.00038 -0.00033 -0.00035 -0.00034 -0.00001 0.00009 -0.00005 0.00005 0.00001 0.00005 0.00003 0.00007 -0.00013 -0.00009 -0.00015 -0.00011 0.00000 0.00006 -0.00004 0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00008 -0.00011 -0.00012 -0.00007 -0.00010 -0.00011 -0.00010 -0.00012 -0.00014 0.00001 0.00004 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00017 0.00016 0.00009 0.00019 0.00018 0.00011 0.00012 0.00011 0.00004 2.63900 2.83484 2.37355 2.62550 2.53615 2.66635 2.87402 2.71918 2.73756 2.84254 2.74163 2.71206 2.93576 2.08330 2.09066 2.70425 2.07507 2.64016 2.06543 2.08783 2.08821 2.08809 2.63670 2.06771 2.70354 2.07039 2.06991 2.89261 2.08212 2.08623 2.08970 2.08364 2.08516 2.03255 2.04844 2.18140 2.04578 2.05478 2.08779 2.12726 2.06765 2.05359 2.16811 2.06128 1.96608 1.92118 1.89283 1.90841 1.89896 1.87393 2.13733 2.05051 2.09535 2.19316 2.02358 2.06643 2.10541 2.08671 2.09077 2.13978 1.95420 2.18894 1.93955 1.92682 1.94412 1.88807 1.87948 1.88363 2.10158 2.04657 2.13503 2.11121 2.08656 2.08540 2.09154 2.10037 2.09128 1.92960 1.80503 1.89474 1.95640 1.94544 1.92697 1.91276 1.93536 1.93553 1.88735 1.88932 1.90231 -0.00260 -3.12089 1.50700 -2.67895 -0.63210 0.00416 -3.13570 0.01131 -3.13318 3.07731 -0.03015 -0.00981 -3.11726 -1.26871 0.86615 2.91155 1.81816 -2.33018 -0.28478 -0.00847 3.13609 -3.09964 0.04491 0.02341 -3.14015 3.13203 -0.03153 -0.86359 2.30210 2.31176 -0.80574 -0.02115 3.11867 3.14104 -0.00232 -3.11564 0.05196 0.00389 -3.11170 -1.01002 -3.10504 1.08571 3.13114 1.03612 -1.05631 1.08939 -1.00563 -3.09806 3.13950 -0.00071 -0.00041 -3.14062 -0.00276 -3.13779 3.11277 -0.02226 0.00164 -3.14117 -3.14141 -0.00103 -0.00007 -3.14046 3.13497 -0.00542 3.04533 -1.15554 0.96047 1.04135 3.12366 -1.04351 -1.12865 0.95366 3.06967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001096 0.000264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.273808e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 12 12 12 13 13 14 14 15 16 16 16 17 17 17 11 16 11 8 9 5 7 9 6 11 8 10 12 18 19 13 20 14 21 22 23 24 15 25 15 26 27 17 28 29 30 31 32 1.3965 1.5001 1.256 1.3894 1.3421 1.411 1.5209 1.4389 1.4487 1.5042 1.4508 1.4352 1.5535 1.1024 1.1063 1.431 1.0981 1.3971 1.093 1.1048 1.105 1.105 1.3953 1.0942 1.4306 1.0956 1.0954 1.5307 1.1018 1.104 1.1058 1.1026 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 8 5 5 7 4 4 6 5 5 8 4 4 4 12 12 18 3 3 6 3 3 4 6 6 14 1 1 2 7 7 7 22 22 23 8 8 15 10 10 15 13 13 14 1 1 1 17 17 28 16 16 16 30 30 31 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 7 9 9 6 11 11 8 10 10 12 18 19 18 19 19 6 13 13 4 20 20 14 21 21 2 5 5 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27 17 28 29 28 29 29 30 31 32 31 32 32 116.454 117.3671 124.9865 117.2146 117.7288 119.6211 121.883 118.4679 117.6621 124.2249 118.1016 112.6504 110.0745 108.4515 109.3439 108.8008 107.3682 122.4603 117.4846 120.0551 125.6597 115.9407 118.3994 120.6318 119.5613 119.7902 122.5947 111.9711 125.4194 111.1267 110.396 111.3908 108.1794 107.6885 107.9247 120.4117 117.2615 122.3268 120.9634 119.5496 119.486 119.8362 120.3406 119.8232 110.5636 103.4206 108.5609 112.09 111.4633 110.4074 109.5879 110.8896 110.8968 108.139 108.2493 108.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 16 16 11 11 11 9 9 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 10 10 5 5 8 8 4 4 4 18 18 18 19 19 19 3 3 6 6 6 6 21 21 8 8 25 25 10 10 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 11 11 16 16 16 8 8 9 9 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 17 28 29 6 13 4 20 6 11 6 11 12 18 19 12 18 19 3 20 3 20 8 10 8 10 1 2 1 2 3 13 3 13 14 21 14 21 22 23 24 22 23 24 22 23 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 30 31 32 30 31 32 30 31 -0.1434 -178.8101 86.3242 -153.5139 -36.2381 0.2396 -179.658 0.6468 -179.5138 176.315 -1.728 -0.5614 -178.6044 -72.67 49.649 166.8412 104.1918 -133.4892 -16.297 -0.4845 179.6796 -177.5936 2.5705 1.3406 -179.9206 179.4503 -1.8109 -49.4727 131.9058 132.4626 -46.159 -1.2117 178.6833 179.9704 -0.1346 -178.5114 2.9793 0.2223 -178.287 -57.8651 -177.8993 62.2138 179.4054 59.3712 -60.5156 62.423 -57.6113 -177.4981 179.8797 -0.043 -0.0205 -179.9431 -0.1567 -179.7821 178.3492 -1.2762 0.0918 -179.9771 -179.9896 -0.0585 -0.004 -179.9355 179.6216 -0.3099 174.4751 -66.2167 55.0259 59.654 178.9622 -59.7952 -64.6739 54.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262658 0.000000 4.957232 5.148081 0.000000 2.977649 3.460281 2.442614 0.000000 2.338276 2.435845 2.825464 1.378579 0.000000 3.406534 3.164367 2.463320 2.442877 1.435513 0.000000 3.062848 3.829678 3.779101 1.500820 2.533810 3.845901 0.000000 4.588655 4.508972 1.392618 2.792928 2.444929 1.424542 4.290969 0.000000 4.310347 4.720565 1.323660 1.445353 2.417929 2.780086 2.538648 2.335711 0.000000 3.840233 3.210262 3.746399 3.771258 2.526602 1.428565 5.059650 2.454560 4.206023 0.000000 1.375584 1.207968 4.316691 2.501237 1.491461 2.513187 2.973957 3.805506 3.808537 2.940531 0.000000 3.900055 3.912309 4.562641 2.494535 3.295317 4.557115 1.527427 5.043392 3.393188 5.665404 3.485092 0.000000 5.784986 5.553225 2.423301 4.225650 3.765466 2.473993 5.722860 1.432856 3.630653 2.826125 4.987023 6.431690 0.000000 5.163017 4.518669 4.198021 4.872076 3.766028 2.430039 6.261943 2.805991 4.991246 1.373219 4.313567 6.872565 2.429223 0.000000 6.009127 5.549826 3.677044 5.058613 4.258190 2.824321 6.545413 2.425434 4.759869 2.434321 5.177739 7.207232 1.371617 1.425983 0.000000 1.464558 2.719080 6.412422 4.377403 3.717260 4.697558 4.202232 5.970005 5.750577 4.839141 2.434581 4.792454 7.092608 6.127725 7.149977 0.000000 2.437645 3.147885 7.007235 5.323193 4.362641 4.952812 5.466235 6.294304 6.595226 4.664115 3.101953 6.089925 7.187635 5.782271 6.966007 1.513889 0.000000 2.326831 3.576897 4.527654 2.154468 2.737246 4.134643 1.114216 4.826899 3.386980 5.166746 2.687705 2.178030 6.240628 6.450061 6.913853 3.285010 4.642156 0.000000 3.905247 4.921348 3.966166 2.158549 3.401110 4.576865 1.109790 4.756589 2.657569 5.880365 4.000243 2.173762 6.151387 6.998805 7.116814 5.019700 6.309773 1.763452 0.000000 5.068117 5.606698 2.069910 2.200817 3.410172 3.878750 2.731144 3.323719 1.098733 5.304162 4.696063 3.485742 4.492665 6.054595 5.715595 6.465065 7.441425 3.686591 2.427886 0.000000 3.442336 2.573630 4.633389 4.135614 2.766878 2.178104 5.208206 3.440519 4.869775 1.091568 2.581432 5.722542 3.917557 2.146719 3.429478 4.168217 3.815467 5.126199 6.134013 5.957198 0.000000 4.788389 4.579215 4.317711 2.768225 3.697914 4.742401 2.185358 4.965001 3.224996 5.924210 4.192177 1.096900 6.278075 7.004972 7.161599 5.788516 7.012704 3.103034 2.551577 3.144559 6.134546 0.000000 4.433471 4.617763 5.562717 3.452960 4.268075 5.591722 2.177909 6.102510 4.329932 6.668094 4.253721 1.096069 7.503281 7.911434 8.282510 5.093421 6.503240 2.514539 2.506085 4.255932 6.642671 1.769037 0.000000 3.617773 3.092874 4.847151 2.770079 3.105008 4.326074 2.185593 5.042021 3.854857 5.225509 2.969246 1.098395 6.375928 6.466588 6.970492 4.367419 5.559341 2.548344 3.098931 4.198178 5.134446 1.765783 1.769146 0.000000 6.692875 6.550709 2.618239 4.829115 4.617086 3.449484 6.284436 2.173191 3.938054 3.917458 5.938183 6.992546 1.091614 3.434477 2.159585 8.048872 8.209050 6.903627 6.560453 4.596604 5.008851 6.710148 8.047426 7.056454 0.000000 5.776339 4.994187 5.287389 5.858149 4.665260 3.425112 7.194153 3.895748 6.064684 2.144194 4.968261 7.757139 3.400804 1.090087 2.170077 6.550315 5.970178 7.296346 7.979946 7.135222 2.485495 7.935553 8.773047 7.257390 4.319204 0.000000 7.051331 6.552605 4.564999 6.125058 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2.163184 2.862408 4.253301 1.102430 4.888712 3.332908 5.341351 2.922365 2.182537 6.303949 6.625901 7.045741 3.418054 4.656392 0.000000 3.948047 5.205156 3.910069 2.145246 3.461659 4.610469 1.106334 4.737084 2.571377 5.947961 4.133571 2.178373 6.123107 7.062884 7.145325 5.158953 6.371752 1.779745 0.000000 5.047275 5.730418 2.072748 2.186151 3.424212 3.883143 2.696261 3.315289 1.098082 5.313917 4.727094 3.637230 4.482836 6.073392 5.734173 6.495033 7.453011 3.567816 2.274311 0.000000 3.719106 2.344541 4.669336 4.198051 2.800642 2.191342 5.326880 3.469531 4.896781 1.092971 2.630494 5.745648 3.936279 2.159595 3.448614 4.424835 4.330321 5.361811 6.251731 5.985291 0.000000 4.465072 4.620265 4.459440 2.816372 3.649869 4.702512 2.207134 5.006296 3.386669 5.852936 4.068703 1.104828 6.314359 6.969788 7.176690 5.447539 6.814063 3.107427 2.547133 3.400557 6.039004 0.000000 4.140919 4.924575 5.664301 3.510076 4.318821 5.651418 2.197991 6.181608 4.413729 6.738442 4.290590 1.105028 7.580886 8.005803 8.383218 4.810166 6.304769 2.522813 2.505089 4.350013 6.724906 1.789843 0.000000 3.136378 3.253657 5.042918 2.853980 3.117743 4.386750 2.210575 5.183375 4.019861 5.269257 2.853840 1.104964 6.524507 6.561695 7.113310 3.840517 5.251055 2.545085 3.107862 4.390292 5.143524 1.784222 1.787067 0.000000 6.901715 6.472216 2.586508 4.838932 4.643285 3.469164 6.297893 2.163213 3.923916 3.937236 5.979812 7.078564 1.094185 3.455091 2.185605 8.270124 8.553819 6.921408 6.489285 4.570324 5.029927 6.772923 8.114988 7.221613 0.000000 6.080616 4.770955 5.315054 5.914877 4.703320 3.450964 7.293204 3.927030 6.089502 2.159189 5.014835 7.804018 3.432259 1.095604 2.188622 6.846958 6.533953 7.485584 8.054126 7.157282 2.480557 7.875345 8.859405 7.327397 4.359810 0.000000 7.362646 6.414653 4.575341 6.182322 5.406482 3.959656 7.699323 3.448896 5.754950 3.445852 6.310363 8.360529 2.165792 2.192072 1.095351 8.463486 8.377030 8.128891 8.178317 6.644926 4.342744 8.194567 9.451493 8.181288 2.533790 2.514658 0.000000 2.057064 3.746092 7.044909 4.759071 4.434758 5.643165 4.219768 6.828258 6.144602 6.017613 3.281031 4.525167 8.064757 7.367153 8.298783 1.101813 2.196725 3.272503 5.042210 6.673785 5.447820 5.586321 4.618895 4.052816 8.946651 7.853563 9.342636 0.000000 2.126826 2.434476 6.879440 4.710803 4.035735 5.093586 4.466712 6.436495 6.135453 5.219970 2.581976 4.370898 7.584462 6.564817 7.642424 1.103988 2.190566 3.860053 5.497422 6.831372 4.476947 5.268111 4.690648 3.525429 8.554196 6.940036 8.663101 1.811374 0.000000 3.444982 4.143871 8.293923 6.387748 5.559625 6.324327 6.318308 7.680076 7.716383 6.115209 4.212724 6.641278 8.635612 7.268559 8.461850 2.168161 1.105824 5.479344 7.238504 8.468645 5.255570 7.595616 6.928439 5.944274 9.641305 7.409966 9.373433 2.532963 2.557369 0.000000 2.805921 2.869773 7.005497 5.418168 4.326220 4.815236 5.747478 6.205855 6.644620 4.408953 3.063056 6.152314 7.036182 5.510068 6.748427 2.182306 1.102605 5.125533 6.736844 7.538229 3.510492 6.954411 6.709954 5.420427 8.077912 5.623630 7.634228 3.110275 2.512050 1.788231 0.000000 2.717324 4.004681 7.102560 5.410915 4.642467 5.323194 5.528006 6.539559 6.597340 5.255951 3.624778 6.245622 7.474729 6.368314 7.404835 2.183010 1.103416 4.675859 6.341617 7.345801 4.617833 7.175908 6.654716 5.763099 8.415948 6.643720 8.317692 2.552501 3.106722 1.790134 1.795919 0.000000 0.6603944 0.3681816 0.2597271 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8033 LenP2D= 26579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.407649638716 -746.417337254070 -0.009687615354 -746.589845453223 -0.172508199153 -746.055075924697 0.534769528525 -746.667912526883 -0.612836602186 -746.713648925554 -0.045736398671 -746.715984784206 -0.002335858652 -746.716027207203 -0.000042422997 -746.716066984290 -0.000039777087 -746.716070454597 -0.000003470307 -746.716056847576 0.000013607020 -746.716057015852 -0.000000168276 -746.716057025580 -0.000000009728 -746.716057196751 -0.000000171171 -746.716057214827 -0.000000018076 -746.716057215472 -0.000000000644 -746.716057215535 -0.000000000063 -746.716057215572 -0.000000000038 -746.716057216 18 7.437888058323e+02 -4.094619566643e+03 1.426649760165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01154920e+00 4.46838702e-01 3.87928639e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005793909 -0.009370300 0.017422739 0.008609029 0.030831329 -0.062947124 -0.018865660 0.003403519 0.001803375 -0.004251187 -0.019173228 0.010562862 -0.006027853 0.015285617 -0.005216965 0.004714843 0.003420184 -0.004345131 0.011060573 -0.000642673 0.012755689 -0.010970817 -0.010394908 0.003456043 0.014157909 0.000436227 -0.002396410 0.017028678 -0.004367818 -0.001089973 -0.009616779 -0.026779866 0.045748301 0.004481130 -0.003510093 -0.008398800 0.003191998 -0.019077388 0.003742360 -0.013188846 0.009766381 0.000319741 -0.005035073 0.017522108 -0.002959750 0.009407749 -0.005018244 0.004698448 -0.002065549 0.010447852 -0.002205006 -0.004703614 -0.002836315 -0.003486716 -0.003052809 0.000620908 -0.002401159 0.000314464 0.000529613 0.000288733 0.001120040 0.002139136 -0.000821583 -0.004352029 -0.003108422 -0.001571230 0.005231419 -0.003327990 0.000033319 0.000305733 0.003929129 -0.002207712 -0.000317455 -0.002113755 0.000455047 0.000654213 0.003713528 -0.000922838 -0.003913749 0.001012481 0.000269844 0.004656370 0.004949824 -0.003438253 0.002460796 0.001930770 0.000233322 0.005685705 0.001613473 0.000511269 -0.000063991 -0.000371559 -0.002613088 -0.000861328 -0.001459520 0.004720649 0.062947124 0.011299318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.726295321274 -746.726328046256 -0.000032724981 -746.726385862419 -0.000057816163 -746.726385986990 -0.000000124571 -746.726386171297 -0.000000184307 -746.726386243666 -0.000000072369 -746.726386292120 -0.000000048455 -746.726386295276 -0.000000003155 -746.726386295283 -0.000000000008 -746.726386295336 -0.000000000053 -746.726386295347 -0.000000000011 -746.726386295 11 7.430309585903e+02 -4.064292429633e+03 1.412030548808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814256 -18.770409 -14.003353 -10.040856 -9.964787 -9.945047 -9.942690 -9.938927 -9.934393 -9.933793 -9.914269 -9.913795 -9.910687 -9.908718 -9.905552 -9.900860 -9.892373 -1.015816 -0.937940 -0.871239 -0.777065 -0.762925 -0.712658 -0.705124 -0.680500 -0.663924 -0.623761 -0.590679 -0.579161 -0.557911 -0.541899 -0.510918 -0.483558 -0.477750 -0.455842 -0.431559 -0.422570 -0.415039 -0.407467 -0.398297 -0.395078 -0.381433 -0.379978 -0.376315 -0.372291 -0.359331 -0.349567 -0.344275 -0.333228 -0.327432 -0.316513 -0.310716 -0.305905 -0.303899 -0.296220 -0.275622 -0.263681 -0.238555 -0.230856 -0.211820 -0.206373 -0.101699 -0.056165 -0.052199 -0.013396 0.030738 0.050507 0.074572 0.090162 0.104686 0.105999 0.112087 0.117752 0.122843 0.133625 0.134147 0.138932 0.148010 0.154048 0.154711 0.160491 0.164582 0.169874 0.178827 0.181473 0.188924 0.195209 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85925 0.95181 0.90474 1.01175 1.21090 1.18612 0.19642 0.43012 0.38333 1.13253 0.85914 0.97421 0.87352 1.26826 1.04895 1.05729 0.43283 0.31354 0.27982 1.15980 0.83023 0.89124 0.76674 1.09671 0.98178 0.83194 0.13902 0.03643 0.27154 1.17442 0.81381 0.75614 0.43617 0.91653 0.90466 0.74973 -0.10645 -0.23841 0.17401 1.17432 0.81374 0.74970 0.48522 0.89099 0.91408 0.80266 -0.10484 -0.05103 0.20498 1.17434 0.81373 0.75143 0.47357 0.90254 0.91798 0.78499 -0.16193 -0.12095 0.19182 1.17423 0.81420 0.71857 0.71203 0.88836 0.91267 0.88216 0.15450 0.16971 0.11534 1.17437 0.81381 0.76303 0.41497 0.93422 0.85705 0.78975 0.01517 0.10338 0.21629 1.17441 0.81401 0.76625 0.53383 0.87702 0.94332 0.76674 0.21798 0.23976 0.23155 1.17436 0.81398 0.75218 0.56822 0.94703 0.90217 0.76890 0.11573 0.09528 0.22302 1.17461 0.81368 0.79565 0.34103 0.84471 0.80552 0.79405 0.09917 0.14163 0.08777 1.17426 0.81436 0.72581 0.69153 0.91608 0.92305 0.85968 0.22016 0.23301 0.13123 1.17440 0.81400 0.75648 0.54266 0.92286 0.92542 0.75979 0.14976 0.03681 0.21977 1.17442 0.81409 0.75497 0.54203 0.91339 0.93039 0.75836 -0.02561 0.15524 0.23607 1.17442 0.81413 0.75549 0.54496 0.93193 0.91253 0.75923 0.10513 0.00815 0.22475 1.17445 0.81419 0.75152 0.60627 0.73656 0.85932 0.97561 0.09726 0.08324 0.15772 1.17423 0.81440 0.72787 0.67604 0.93041 0.86537 0.92323 0.22114 0.12316 0.20623 0.50933 0.23491 0.51441 0.27799 0.51685 0.23269 0.51277 0.22373 0.51031 0.26339 0.51114 0.26770 0.51198 0.25526 0.51179 0.22543 0.51561 0.25511 0.51536 0.25170 0.51591 0.26078 0.51014 0.25371 0.50684 0.27278 0.50859 0.24418 0.50822 0.26026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266872 -0.240096 -0.005421 0.419398 0.120190 0.272485 -0.541779 -0.082050 -0.564861 -0.360875 0.102184 -0.689179 -0.301949 -0.253347 -0.230718 -0.256141 -0.662076 0.255755 0.207597 0.250464 0.263500 0.226296 0.221158 0.232766 0.262773 0.229271 0.232938 0.223312 0.236152 0.220378 0.247226 0.231519 0.00000 1.13463923e+00 3.33314986e-01 3.39147720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8840 0.8472 0.8620 3.1270 -85.4846 -92.1812 -107.0441 -5.9814 3.8285 2.6704 9.4187 2.7221 -12.1408 -5.9814 3.8285 2.6704 5.4682 4.2353 -11.6862 3.6256 42.2202 -0.0831 -3.7930 -6.4592 -3.8194 6.5431 -3077.0607 -1837.9851 -377.5211 -6.8126 24.7868 -44.1903 -18.9971 17.9153 17.2413 -862.8947 -681.5911 -400.2779 20.2533 33.5289 5.3351 0 -746.7263863 4.807E-9 1.018E-5 7.002564,2.0238313,-9.0263953,-4.4470494,2.8463929,1.9853934 C01 [X(C14H15N1O2)] 1.1346392 0.333315 0.3391477 @ -0.000040403 -0.000004687 0.000002856 -0.000009827 -0.000005855 0.000000765 0.000006433 0.000002433 -0.000003521 -0.000000194 0.000018321 -0.000006999 -0.000007535 -0.000023102 0.000006015 -0.000002242 -0.000009534 0.000003566 0.000002115 -0.000005406 -0.000004607 0.000007668 0.000000089 -0.000000593 -0.000025634 -0.000002000 -0.000005505 -0.000008557 0.000012795 -0.000008224 0.000043605 0.000015102 0.000003256 -0.000001978 0.000000069 0.000022646 -0.000007466 0.000011458 -0.000013148 0.000022035 0.000002247 -0.000009130 -0.000010779 -0.000011120 -0.000002833 0.000020377 0.000009423 0.000005719 0.000011190 -0.000021993 0.000003371 0.000003122 0.000003342 0.000005767 -0.000005843 0.000003712 0.000003804 0.000002088 0.000002026 0.000001341 0.000008212 -0.000001222 -0.000002976 0.000000152 -0.000002624 -0.000001234 0.000003309 -0.000003091 0.000002576 0.000002495 0.000000583 0.000000613 0.000001609 -0.000000972 -0.000008160 -0.000000656 0.000002329 -0.000007447 0.000002261 0.000007591 -0.000011807 -0.000003136 -0.000003788 0.000003358 0.000003273 -0.000003801 0.000006258 -0.000004460 0.000003399 0.000005808 -0.000005210 0.000002998 0.000000937 -0.000006020 0.000001280 0.000007526 214.1552999999999 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210398 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29581.inp" -scrdir="/scratch/" chk=000210398-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 000210398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.008038 0.002195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.776024e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.5044565102 200 468 200 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327604 0.000000 5.087176 5.187944 0.000000 2.963084 3.603649 2.474519 0.000000 2.405147 2.455632 2.871313 1.410990 0.000000 3.592949 3.066866 2.489760 2.471869 1.448669 0.000000 2.975653 4.117025 3.809637 1.520863 2.600921 3.907005 0.000000 4.778436 4.466392 1.389362 2.820373 2.480927 1.450814 4.333818 0.000000 4.333278 4.807015 1.342078 1.438917 2.432773 2.785167 2.533766 2.333624 0.000000 4.098638 3.019046 3.767818 3.813843 2.548922 1.435152 5.145978 2.475086 4.216679 0.000000 1.396529 1.256034 4.375059 2.548630 1.504188 2.537439 3.077912 3.854733 3.838812 2.976211 0.000000 3.577356 4.110218 4.694239 2.558582 3.313424 4.592911 1.553547 5.126752 3.514228 5.695237 3.450402 0.000000 6.014388 5.458548 2.411076 4.251137 3.797908 2.496452 5.762818 1.431019 3.629020 2.843656 5.033593 6.513777 0.000000 5.464064 4.338858 4.219723 4.930504 3.811981 2.460662 6.359324 2.831465 5.013912 1.397121 4.373158 6.935141 2.445365 0.000000 6.299267 5.411952 3.695084 5.115232 4.311158 2.864420 6.627612 2.452778 4.785323 2.460767 5.242362 7.295716 1.395288 1.430638 0.000000 1.500097 2.756164 6.564733 4.414935 3.794702 4.872240 4.199428 6.164507 5.813472 5.079623 2.463144 4.479421 7.326294 6.419639 7.437267 0.000000 2.491281 3.330417 7.206870 5.374986 4.510669 5.255839 5.442346 6.591635 6.668457 5.114897 3.234577 5.896408 7.559992 6.301250 7.440597 1.530720 0.000000 2.329329 4.021942 4.532142 2.163184 2.862407 4.253302 1.102430 4.888712 3.332908 5.341351 2.922365 2.182537 6.303950 6.625902 7.045742 3.418054 4.656392 0.000000 3.948047 5.205157 3.910069 2.145246 3.461659 4.610471 1.106334 4.737084 2.571377 5.947962 4.133572 2.178373 6.123107 7.062885 7.145326 5.158953 6.371752 1.779745 0.000000 5.047275 5.730419 2.072748 2.186151 3.424212 3.883144 2.696261 3.315290 1.098082 5.313918 4.727095 3.637230 4.482836 6.073393 5.734173 6.495033 7.453012 3.567816 2.274312 0.000000 3.719105 2.344540 4.669337 4.198051 2.800642 2.191342 5.326880 3.469531 4.896781 1.092971 2.630494 5.745648 3.936279 2.159595 3.448615 4.424835 4.330320 5.361811 6.251731 5.985292 0.000000 4.465071 4.620265 4.459440 2.816372 3.649868 4.702512 2.207134 5.006296 3.386669 5.852936 4.068702 1.104828 6.314359 6.969787 7.176690 5.447539 6.814063 3.107426 2.547133 3.400558 6.039004 0.000000 4.140919 4.924576 5.664301 3.510076 4.318821 5.651419 2.197990 6.181608 4.413728 6.738442 4.290590 1.105028 7.580886 8.005803 8.383219 4.810167 6.304769 2.522813 2.505088 4.350012 6.724905 1.789842 0.000000 3.136378 3.253657 5.042919 2.853981 3.117743 4.386750 2.210576 5.183375 4.019862 5.269257 2.853840 1.104965 6.524507 6.561695 7.113310 3.840517 5.251055 2.545085 3.107863 4.390293 5.143523 1.784222 1.787068 0.000000 6.901715 6.472216 2.586508 4.838932 4.643285 3.469163 6.297893 2.163213 3.923917 3.937236 5.979812 7.078564 1.094185 3.455092 2.185605 8.270124 8.553819 6.921409 6.489285 4.570324 5.029927 6.772923 8.114988 7.221614 0.000000 6.080616 4.770954 5.315054 5.914876 4.703320 3.450963 7.293204 3.927030 6.089502 2.159188 5.014835 7.804018 3.432259 1.095603 2.188621 6.846958 6.533953 7.485584 8.054126 7.157282 2.480557 7.875344 8.859404 7.327396 4.359810 0.000000 7.362645 6.414652 4.575341 6.182322 5.406482 3.959655 7.699323 3.448896 5.754951 3.445852 6.310363 8.360529 2.165793 2.192073 1.095350 8.463486 8.377029 8.128891 8.178318 6.644926 4.342744 8.194567 9.451493 8.181288 2.533790 2.514657 0.000000 2.057064 3.746093 7.044909 4.759071 4.434757 5.643165 4.219768 6.828258 6.144602 6.017613 3.281031 4.525166 8.064757 7.367153 8.298783 1.101812 2.196726 3.272503 5.042210 6.673785 5.447819 5.586321 4.618896 4.052816 8.946650 7.853562 9.342636 0.000000 2.126827 2.434477 6.879441 4.710803 4.035735 5.093587 4.466713 6.436495 6.135454 5.219970 2.581977 4.370899 7.584462 6.564817 7.642425 1.103988 2.190565 3.860053 5.497422 6.831373 4.476947 5.268111 4.690648 3.525429 8.554197 6.940035 8.663101 1.811373 0.000000 3.444983 4.143872 8.293923 6.387748 5.559626 6.324327 6.318308 7.680076 7.716384 6.115209 4.212724 6.641278 8.635612 7.268559 8.461850 2.168160 1.105824 5.479344 7.238504 8.468645 5.255570 7.595615 6.928439 5.944274 9.641304 7.409966 9.373433 2.532963 2.557369 0.000000 2.805921 2.869773 7.005498 5.418169 4.326220 4.815236 5.747478 6.205855 6.644620 4.408953 3.063057 6.152315 7.036182 5.510068 6.748427 2.182306 1.102605 5.125533 6.736845 7.538230 3.510492 6.954411 6.709955 5.420427 8.077912 5.623629 7.634228 3.110275 2.512050 1.788231 0.000000 2.717324 4.004681 7.102561 5.410915 4.642467 5.323195 5.528006 6.539559 6.597341 5.255951 3.624778 6.245621 7.474729 6.368314 7.404835 2.183010 1.103416 4.675859 6.341618 7.345801 4.617832 7.175908 6.654716 5.763099 8.415947 6.643720 8.317692 2.552501 3.106722 1.790134 1.795920 0.000000 C14H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:12,17,7,16,14,15,10,13,9,4,6,8,5,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s4;s6;s1s2s5;s7;s8;s10;s13s14;s1;s16;s7;s7;s9;s10;s12;s12;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6603943 0.3681815 0.2597270 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8033 LenP2D= 26579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.424753292984 -746.516981584959 -0.092228291975 -746.539044663870 -0.022063078911 -746.184180009263 0.354864654606 -746.700288303568 -0.516108294305 -746.721368693622 -0.021080390054 -746.725981883786 -0.004613190163 -746.726279677691 -0.000297793906 -746.726313900741 -0.000034223050 -746.726319190880 -0.000005290139 -746.726389439787 -0.000070248907 -746.726389623263 -0.000000183476 -746.726389701772 -0.000000078509 -746.726389820225 -0.000000118453 -746.726389847900 -0.000000027674 -746.726389849017 -0.000000001117 -746.726389849054 -0.000000000037 -746.726389849089 -0.000000000035 -746.726389849122 -0.000000000033 -746.726389849 19 7.430309362215e+02 -4.064292243876e+03 1.412030461295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 4.65D+02 9.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.38D+02 2.74D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 7.06D-01 6.44D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 2.37D-04 1.12D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 3.56D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 2.86D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.10D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.486 21.312 191.273 2.032 -15.303 96.711 395.375 45.447 400.923 5.354 -70.278 179.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.300S 2017-11-10T21:42:03.000+01:00 -18.81426 -18.77041 -14.00335 -10.04086 -9.96479 -9.94505 -9.94269 -9.93893 -9.93439 -9.93379 -9.91427 -9.91380 -9.91069 -9.90872 -9.90555 -9.90086 -9.89237 -1.01582 -0.93794 -0.87124 -0.77707 -0.76292 -0.71266 -0.70512 -0.68050 -0.66392 -0.62376 -0.59068 -0.57916 -0.55791 -0.54190 -0.51092 -0.48356 -0.47775 -0.45584 -0.43156 -0.42257 -0.41504 -0.40747 -0.39830 -0.39508 -0.38143 -0.37998 -0.37632 -0.37229 -0.35933 -0.34957 -0.34427 -0.33323 -0.32743 -0.31651 -0.31072 -0.30590 -0.30390 -0.29622 -0.27562 -0.26368 -0.23855 -0.23086 -0.21182 -0.20637 -0.10170 -0.05616 -0.05220 -0.01340 0.03074 0.05051 0.07457 0.09016 0.10468 0.10600 0.11209 0.11775 0.12284 0.13363 0.13415 0.13893 0.14801 0.15405 0.15471 0.16049 0.16458 0.16987 0.17883 0.18147 0.18892 0.19521 0.20218 0.20672 0.21882 0.22347 0.23590 0.24249 0.24586 0.25151 0.25525 0.26308 0.27303 0.27408 0.28482 0.28875 0.29448 0.30077 0.31599 0.31873 0.32391 0.33201 0.33463 0.34533 0.35231 0.35815 0.35976 0.36644 0.37142 0.38080 0.39212 0.39393 0.40344 0.41156 0.41386 0.42365 0.43729 0.44606 0.45475 0.46837 0.47186 0.48069 0.49759 0.51411 0.52717 0.54674 0.55054 0.55680 0.56661 0.58881 0.60261 0.62519 0.63690 0.64172 0.66822 0.68278 0.70397 0.72585 0.75180 0.77850 0.80882 0.82923 0.83596 0.85197 0.86799 0.87704 0.88917 0.90941 0.93454 0.93802 0.96179 0.96494 0.99117 0.99887 1.00751 1.01548 1.04640 1.07424 1.08203 1.09535 1.10030 1.10857 1.12205 1.13462 1.14072 1.16904 1.19406 1.21143 1.23442 1.25337 1.29273 1.29926 1.33393 1.38264 1.46626 1.50376 1.70299 1.73301 22.27952 22.47365 22.48123 22.54214 22.57334 22.57907 22.59372 22.61002 22.62595 22.65356 22.67808 22.68936 22.75831 22.79394 31.55005 41.50246 41.55350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266872 -0.240096 -0.005422 0.419404 0.120192 0.272484 -0.541764 -0.082056 -0.564853 -0.360885 0.102168 -0.689184 -0.301943 -0.253347 -0.230721 -0.256137 -0.662081 0.255755 0.207595 0.250462 0.263505 0.226296 0.221159 0.232767 0.262773 0.229270 0.232940 0.223312 0.236151 0.220379 0.247229 0.231521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.266872 -0.240096 -0.005422 0.419404 0.120192 0.272484 -0.078414 -0.082056 -0.314391 -0.097379 0.102168 -0.008963 -0.039170 -0.024077 0.002219 0.203326 0.037047 0.00000 1.13470234e+00 -3.25771598e-01 -3.46161914e-01 2.17486072e+02 2.13119234e+01 1.91273194e+02 2.03175932e+00 -1.53025788e+01 9.67106151e+01 -0.0007 -0.0006 -0.0003 3.8966 7.1558 11.7800 34.7740 47.5272 55.5135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3239 47.5087 55.4902 70.9118 86.7115 103.6223 157.2587 187.6451 201.0535 204.0210 220.4584 250.8758 297.4328 331.7106 344.1738 386.1549 414.9268 444.8202 457.1624 484.3853 528.8595 543.8199 579.9081 629.7457 666.6031 692.3841 721.9979 747.5525 771.4073 784.5249 789.5852 809.1982 820.8373 843.0341 885.1573 906.9658 934.4045 965.6172 970.8493 997.7828 1004.4900 1021.8052 1029.1794 1062.4361 1079.6922 1096.4983 1113.9570 1154.9862 1159.8018 1191.0778 1208.9752 1235.6580 1266.1626 1279.1289 1280.4167 1316.6038 1333.2337 1354.2179 1374.3102 1383.3270 1392.2202 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