Gaussian 09 GINC-KIMIK2068 CBGUSER 000266076 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13654.inp" -scrdir="/scratch/" chk=000266076.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 000266076 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 24 17 4 5 6 7 9 8 10 17 18 19 11 20 12 21 13 22 14 23 15 25 16 26 15 27 16 28 29 30 1.4424 0.9824 1.1558 1.5217 1.5235 1.5561 1.4041 1.3999 1.4022 1.401 1.448 1.1145 1.1204 1.3961 1.0927 1.3971 1.0895 1.399 1.0887 1.3979 1.0935 1.3992 1.0891 1.3991 1.0888 1.3977 1.0892 1.398 1.0889 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 17 17 18 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 4 5 6 5 6 6 7 9 9 8 10 10 17 18 19 18 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 110.7461 109.0216 105.2256 106.9306 111.564 114.8931 108.666 117.8703 122.5149 119.5987 119.9969 120.0538 119.9451 113.437 110.1969 107.5986 110.535 109.4799 105.2226 120.2481 119.405 120.3465 119.8772 120.3378 119.7801 120.0199 120.8522 119.1269 119.9499 119.6039 120.4437 120.0297 119.9203 120.0499 120.1814 119.8431 119.9749 120.2569 119.7396 120.0032 120.1286 119.8026 120.0688 119.8426 120.0626 120.0948 119.9168 120.0124 120.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 17 17 6 6 9 9 -1 -2 180.6145 estimate D2E/DX2|estimate D2E/DX2 179.8714 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 24 24 24 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 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 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 5 6 7 9 7 9 7 9 8 10 8 10 8 10 17 18 19 17 18 19 17 18 19 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 30 -52.9166 -172.7013 71.8584 -36.9819 144.4846 78.7995 -99.734 -156.9528 24.5138 165.6344 -15.1102 47.5505 -133.1941 -80.1288 99.1266 -68.4131 167.0566 52.8396 52.7075 -71.8228 173.9602 178.471 53.9407 -60.2763 -179.3098 0.4471 -0.7321 179.0248 179.2262 -1.1524 0.7172 -179.6614 178.9631 -1.8434 -0.2931 178.9003 -179.1091 1.4685 0.1467 -179.2757 0.2943 -179.8278 -179.4603 0.4176 0.1646 179.9062 -179.0334 0.7082 -0.2677 179.5186 -179.8957 -0.1094 0.1289 -179.7952 179.5465 -0.3777 0.1598 -179.8514 -179.718 0.2709 0.1107 179.9278 -179.6306 0.1865 -0.1734 179.8378 -179.9591 0.0521 -0.2578 179.9252 179.6662 -0.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7678 LenP2D= 25973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00422 0.00673 0.00994 0.01424 0.01431 0.02011 0.02062 0.02083 0.02093 0.02099 0.02104 0.02107 0.02108 0.02111 0.02112 0.02114 0.02116 0.02117 0.02122 0.02123 0.02130 0.05173 0.05351 0.05723 0.06166 0.07961 0.08239 0.08693 0.15563 0.15830 0.15987 0.15999 0.15999 0.16000 0.16000 0.16000 0.16008 0.16017 0.16096 0.16226 0.16337 0.17403 0.19661 0.21700 0.21986 0.22002 0.22036 0.22244 0.23551 0.23623 0.24730 0.26363 0.27659 0.30611 0.31567 0.31604 0.32214 0.34440 0.34508 0.34847 0.34913 0.34920 0.34935 0.34941 0.34956 0.34968 0.35234 0.37191 0.39344 0.41589 0.41692 0.41923 0.42090 0.44920 0.45474 0.45662 0.45739 0.45905 0.46025 0.46142 0.48330 0.51258 1.14397 RFO step: Lambda=-2.95946600D-07. 1 2 3 0.00159675 0.00000120 0.00000000 0.00000075 0.00000013 0.00000013 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 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 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 2.79386 1.87549 2.25536 2.91000 2.91203 2.97383 2.68490 2.67541 2.67795 2.67544 2.78126 2.08836 2.08812 2.66357 2.06955 2.66868 2.07217 2.67356 2.06949 2.67110 2.06598 2.67526 2.07051 2.67268 2.07068 2.66782 2.07027 2.67147 2.07094 2.07041 2.07069 1.89203 1.91210 1.85338 1.88088 1.95483 1.98828 1.86803 2.04927 2.16016 2.07370 2.09434 2.10415 2.08349 1.97570 1.93379 1.86667 1.92034 1.89287 1.87025 2.10664 2.07478 2.10176 2.10134 2.09276 2.08879 2.10363 2.10923 2.07024 2.09688 2.07609 2.11002 2.09690 2.09136 2.09493 2.09696 2.09042 2.09577 2.09930 2.08769 2.09618 2.10117 2.08807 2.09394 2.08620 2.09939 2.09759 2.08650 2.09766 2.09900 3.14991 3.17034 -0.89629 -3.01061 1.27572 -0.83687 2.31685 1.21495 -1.91451 -2.94494 0.20878 2.87137 -0.32331 0.78474 -2.40993 -1.40620 1.68232 -1.01078 3.10559 1.07287 1.11465 -1.05217 -3.08489 -2.99788 1.11849 -0.91423 -3.13252 0.00691 -0.00244 3.13699 3.13290 -0.02331 0.00360 3.13057 3.08794 -0.07965 -0.00120 3.11439 -3.09306 0.06949 -0.00422 -3.12486 0.00050 3.14117 -3.13890 0.00177 0.00258 3.13536 -3.11307 0.01971 -0.00283 3.13367 -3.13013 0.00637 0.00830 -3.13193 3.12853 -0.01170 0.00032 -3.13954 -3.14035 0.00297 0.00145 3.13650 -3.13130 0.00375 0.00083 3.14070 -3.13565 0.00422 -0.00688 3.14126 3.13334 -0.00170 0.00007 0.00007 0.00034 0.00001 -0.00006 0.00004 -0.00005 0.00002 -0.00007 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-0.00010 -0.00002 -0.00006 -0.00015 0.00001 -0.00013 -0.00019 -0.00003 -0.00017 -0.00017 -0.00001 -0.00015 0.00007 0.00004 0.00005 0.00002 -0.00007 -0.00013 -0.00005 -0.00011 -0.00007 -0.00014 -0.00002 -0.00009 0.00007 0.00006 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00006 0.00001 -0.00001 0.00007 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00029 0.00012 0.00027 0.00004 -0.00013 0.00010 -0.00001 0.00004 -0.00011 -0.00004 -0.00019 -0.00005 0.00012 -0.00009 0.00002 -0.00007 0.00001 -0.00005 -0.00011 -0.00008 0.00003 -0.00003 0.00000 -0.00005 0.00000 -0.00013 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00030 0.00001 0.00003 0.00013 0.00042 -0.00033 -0.00005 0.00014 -0.00008 0.00026 -0.00036 0.00006 0.00028 -0.00003 0.00019 -0.00028 -0.00011 -0.00004 0.00002 -0.00009 0.00008 -0.00005 0.00004 0.00001 0.00005 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0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00012 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00011 -0.00032 0.00002 0.00006 0.00018 0.00038 -0.00034 -0.00005 0.00013 -0.00008 0.00026 -0.00037 0.00008 0.00017 -0.00004 0.00024 -0.00034 -0.00008 0.00005 0.00001 -0.00010 0.00008 -0.00006 0.00005 0.00001 0.00005 0.00006 -0.00011 -0.00004 0.00007 -0.00004 0.00003 0.00007 -0.00010 0.00003 -0.00006 0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00007 0.00007 -0.00001 0.00001 0.00000 0.00034 -0.00033 0.00223 0.00219 0.00254 -0.00029 -0.00058 -0.00036 -0.00065 -0.00039 -0.00068 -0.00175 -0.00247 -0.00148 -0.00219 -0.00183 -0.00255 -0.00024 0.00011 -0.00008 -0.00036 -0.00001 -0.00020 -0.00013 0.00022 0.00004 -0.00025 -0.00022 0.00003 0.00005 0.00020 -0.00006 -0.00009 -0.00036 -0.00061 -0.00056 0.00011 0.00016 0.00058 0.00086 -0.00013 0.00015 0.00014 -0.00003 0.00012 -0.00006 -0.00007 0.00004 -0.00012 -0.00001 -0.00001 -0.00005 0.00024 0.00021 0.00011 -0.00006 -0.00018 -0.00035 -0.00025 0.00005 -0.00007 0.00023 0.00005 0.00000 -0.00006 -0.00011 0.00018 -0.00012 0.00022 -0.00008 -0.00007 -0.00002 0.00010 0.00015 2.79417 1.87564 2.25570 2.91000 2.91187 2.97393 2.68488 2.67545 2.67783 2.67540 2.78110 2.08828 2.08823 2.66348 2.06957 2.66861 2.07219 2.67350 2.06939 2.67101 2.06602 2.67523 2.07051 2.67265 2.07068 2.66770 2.07027 2.67143 2.07094 2.07041 2.07069 1.89192 1.91178 1.85340 1.88094 1.95501 1.98866 1.86770 2.04921 2.16029 2.07362 2.09460 2.10378 2.08357 1.97587 1.93375 1.86692 1.92000 1.89279 1.87030 2.10666 2.07468 2.10184 2.10127 2.09281 2.08881 2.10367 2.10929 2.07013 2.09684 2.07616 2.10998 2.09693 2.09142 2.09484 2.09700 2.09036 2.09579 2.09929 2.08765 2.09624 2.10117 2.08804 2.09397 2.08620 2.09932 2.09766 2.08649 2.09768 2.09900 3.15026 3.17001 -0.89406 -3.00843 1.27826 -0.83716 2.31628 1.21459 -1.91516 -2.94533 0.20810 2.86961 -0.32578 0.78327 -2.41212 -1.40803 1.67977 -1.01103 3.10569 1.07279 1.11429 -1.05218 -3.08508 -2.99801 1.11871 -0.91419 -3.13277 0.00669 -0.00241 3.13705 3.13310 -0.02337 0.00350 3.13022 3.08733 -0.08021 -0.00109 3.11455 -3.09248 0.07035 -0.00435 -3.12470 0.00064 3.14114 -3.13879 0.00171 0.00251 3.13540 -3.11319 0.01970 -0.00284 3.13363 -3.12988 0.00658 0.00841 -3.13199 3.12835 -0.01205 0.00008 -3.13949 -3.14042 0.00320 0.00150 3.13650 -3.13136 0.00364 0.00101 3.14058 -3.13543 0.00414 -0.00695 3.14124 3.13344 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000037 0.007759 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 24 17 4 5 6 7 9 8 10 17 18 19 11 20 12 21 13 22 14 23 15 25 16 26 15 27 16 28 29 30 1.4784 0.9925 1.1935 1.5399 1.541 1.5737 1.4208 1.4158 1.4171 1.4158 1.4718 1.1051 1.105 1.4095 1.0952 1.4122 1.0965 1.4148 1.0951 1.4135 1.0933 1.4157 1.0957 1.4143 1.0958 1.4117 1.0955 1.4137 1.0959 1.0956 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 17 17 18 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 4 5 6 5 6 6 7 9 9 8 10 10 17 18 19 18 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 108.4053 109.5555 106.1907 107.7666 112.0034 113.9201 107.0304 117.4144 123.768 118.8141 119.997 120.5588 119.3751 113.1992 110.7978 106.9525 110.0273 108.4534 107.1573 120.7018 118.8763 120.4218 120.3978 119.9066 119.679 120.5288 120.8499 118.6161 120.1425 118.9511 120.8953 120.1433 119.8258 120.0308 120.147 119.7723 120.0788 120.2812 119.616 120.1022 120.3884 119.6377 119.9738 119.5305 120.2862 120.1832 119.5476 120.1873 120.264 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A50 2 17 6 9 -1 180.4768 -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 24 24 24 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 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 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 5 6 7 9 7 9 7 9 8 10 8 10 8 10 17 18 19 17 18 19 17 18 19 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 -51.3539 -172.4953 73.0934 -47.949 132.7459 69.6117 -109.6933 -168.7329 11.9621 164.5172 -18.5241 44.9624 -138.0789 -80.5691 96.3896 -57.9136 177.937 61.4708 63.8647 -60.2847 -176.7509 -171.7657 64.0849 -52.3813 -179.4804 0.3959 -0.1398 179.7366 179.5019 -1.3354 0.206 179.3687 176.9261 -4.5636 -0.0687 178.4417 -177.2192 3.9813 -0.2417 -179.0412 0.0285 179.9759 -179.846 0.1015 0.1481 179.6429 -178.3656 1.1292 -0.1621 179.5463 -179.3432 0.3652 0.4757 -179.4463 179.2515 -0.6705 0.0186 -179.8826 -179.9287 0.1701 0.083 179.7081 -179.4103 0.2148 0.0476 179.9489 -179.6594 0.2419 -0.3944 179.9807 179.5273 -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 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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778108 0.000000 1.442423 3.528619 0.000000 2.413916 3.758562 1.521717 0.000000 2.357127 4.918501 1.523547 2.518141 0.000000 2.410245 2.603675 1.556089 2.594319 2.502028 0.000000 2.776496 4.768930 2.506905 1.404056 3.218981 3.844937 0.000000 3.669375 5.638018 2.534487 2.984574 1.402234 3.232183 3.740117 0.000000 3.661259 3.681772 2.562305 1.399892 3.463974 2.988964 2.423367 3.478755 0.000000 2.632391 5.780760 2.534120 3.684514 1.400955 3.409790 4.077741 2.426961 4.793668 0.000000 4.133637 5.535302 3.801787 2.428033 4.474444 4.994636 1.396098 4.720996 2.798837 5.389454 0.000000 4.763441 6.965112 3.818876 4.322223 2.422789 4.465014 4.885304 1.397094 4.812482 2.797509 5.794835 0.000000 4.772823 4.633234 3.838689 2.424136 4.653984 4.371530 2.793354 4.517065 1.398980 5.949668 2.420205 5.733879 0.000000 4.022077 7.082551 3.819707 4.831316 2.423233 4.596880 5.147244 2.798784 5.832508 1.397860 6.349189 2.421418 6.916496 0.000000 4.964480 5.477898 4.324370 2.803606 5.069426 5.208630 2.421139 5.052147 2.425089 6.202397 1.399174 6.174318 1.397659 7.143536 0.000000 4.905993 7.597512 4.322465 5.090886 2.799020 5.029179 5.490158 2.423822 5.842454 2.422892 6.528170 1.399142 6.827325 1.398044 7.134243 0.000000 2.972058 1.155751 2.512042 3.022431 3.813727 1.447962 4.181869 4.540800 3.128869 4.697495 5.135394 5.842404 4.322974 5.966490 5.194649 6.453072 0.000000 3.374228 3.171664 2.204764 2.960098 2.701409 1.114490 4.326208 2.929532 2.957306 3.776132 5.346121 4.095518 4.316072 4.738894 5.343871 4.870332 2.114430 0.000000 2.573543 3.155166 2.175104 3.522238 2.715052 1.120437 4.634931 3.608616 4.084646 3.186534 5.891702 4.623842 5.471050 4.305769 6.242095 4.914477 2.105708 1.775729 0.000000 2.457926 5.243755 2.680944 2.161496 3.180847 4.158416 1.092746 3.953831 3.410645 3.667606 2.164420 4.946136 3.886048 4.720176 3.413982 5.273763 4.609769 4.788759 4.729350 0.000000 4.083611 5.384229 2.740827 2.742673 2.167153 3.257039 3.648467 1.089493 2.795072 3.416519 4.407884 2.156585 3.732783 3.888171 4.445510 3.409136 4.373477 2.739506 3.900836 4.150789 0.000000 4.042266 3.346591 2.798018 2.169780 3.637988 2.652728 3.417198 3.530703 1.088652 5.002755 3.887364 4.843099 2.150567 6.000038 3.404612 5.935961 2.765435 2.311335 3.747643 4.318572 2.753028 0.000000 2.232657 5.632456 2.729220 3.970217 2.161461 3.551874 4.237754 3.415519 5.204059 1.093482 5.603747 3.890942 6.365979 2.167649 6.536390 3.416497 4.644396 4.185745 3.166525 3.648808 4.317293 5.461963 0.000000 0.982352 3.277695 2.012326 2.558757 3.237664 2.691079 2.823943 4.461868 3.671735 3.614669 4.029643 5.643731 4.662665 5.003226 4.810320 5.868502 2.739269 3.734035 2.981289 2.615496 4.710379 4.094148 3.150283 0.000000 4.769257 6.444743 4.663418 3.414157 5.230213 5.950232 2.156849 5.519100 3.887917 5.967729 1.089085 6.467881 3.407918 6.852573 2.160998 7.078853 6.087993 6.365910 6.778748 2.491423 5.306958 4.976441 6.106791 4.641532 0.000000 5.749290 7.657433 4.689713 4.989421 3.409183 5.235966 5.558597 2.156647 5.240156 3.886257 6.289053 1.088753 6.009809 3.408081 6.495992 2.159895 6.563305 4.690412 5.477075 5.741298 2.480035 5.203943 4.979678 6.587299 6.960843 0.000000 5.733588 5.017500 4.717110 3.409354 5.503602 5.001147 3.882511 5.209109 2.157571 6.851416 3.407919 6.373733 1.089159 7.771014 2.159198 7.567527 4.833800 4.776004 6.118684 4.975201 4.290255 2.469169 7.317504 5.596721 4.308615 6.510770 0.000000 4.631821 7.845252 4.689831 5.759766 3.409096 5.433956 5.963577 3.887703 6.838593 2.157045 7.177772 3.409051 7.919831 1.088926 8.071733 2.160051 6.757588 5.665780 4.993157 5.391479 4.977066 7.027675 2.493136 5.589602 7.586950 4.308530 8.805777 0.000000 6.015745 6.354602 5.413209 3.892518 6.121351 6.267640 3.408020 6.019978 3.411721 7.238509 2.160997 7.067393 2.159976 8.127411 1.088920 8.054757 6.175245 6.362428 7.315004 4.314110 5.364291 4.300968 7.579368 5.814506 2.490033 7.293877 2.488311 9.046926 0.000000 5.958505 8.659978 5.411130 6.145129 3.887697 6.076752 6.485962 3.409673 6.853696 3.409475 7.459048 2.160231 7.781148 2.159864 8.057785 1.088677 7.510873 5.859844 5.908593 6.239306 4.306420 6.929744 4.316351 6.927622 7.949410 2.487650 8.484543 2.489140 8.931316 0.000000 0.6800305 0.3780759 0.3021109 -9.92210 -9.91868 -9.91297 -9.91137 -9.91057 -9.91023 -9.90845 -9.90800 -9.90764 -9.90654 -9.90589 -9.90235 -0.96362 -0.85805 -0.79943 -0.78787 -0.74662 -0.69694 -0.68798 -0.68526 -0.68212 -0.61399 -0.56424 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2.516849 5.711742 7.646686 4.346318 9.056787 0.000000 6.105674 6.708574 5.479572 3.941437 6.198689 6.334710 3.442132 6.069730 3.444521 7.377021 2.183803 7.151108 2.179152 8.285724 1.095615 8.193563 6.406035 6.283186 7.368807 4.351088 5.348498 4.334104 7.726065 5.866613 2.516575 7.351544 2.512053 9.231971 0.000000 6.073286 8.714007 5.475196 6.241609 3.935329 6.080127 6.458491 3.443097 7.102078 3.446427 7.466559 2.181638 8.033489 2.181881 8.201333 1.095764 7.534610 5.981582 5.771287 6.086527 4.345412 7.284948 4.356213 7.043517 7.875888 2.514490 8.814802 2.513447 9.083176 0.000000 0.6490734 0.3744748 0.2891338 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7645 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.27D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.128135487573 -708.177590997401 -0.049455509828 -708.295459361148 -0.117868363747 -707.892110019588 0.403349341560 -708.352107033804 -0.459997014216 -708.387959726334 -0.035852692530 -708.388207399091 -0.000247672757 -708.388247239411 -0.000039840321 -708.388255881014 -0.000008641603 -708.388375430928 -0.000119549914 -708.388375619725 -0.000000188797 -708.388375681033 -0.000000061308 -708.388375874456 -0.000000193422 -708.388375894496 -0.000000020040 -708.388375896424 -0.000000001929 -708.388375896579 -0.000000000154 -708.388375896607 -0.000000000028 -708.388375896586 0.000000000020 -708.388375897 18 7.054824431325e+02 -3.874995785037e+03 1.347606562592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82457171e-01 -8.04856227e-01 -4.13764818e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004688355 0.003794226 0.021919489 -0.078005924 0.033780622 0.009326767 0.001060301 0.001141822 -0.000263795 0.004385302 0.006656696 -0.001620953 -0.005603960 0.001165882 -0.000379002 0.020065197 0.003190888 -0.012133693 0.004107280 -0.002005579 0.009151648 -0.003527555 0.000491384 -0.005088491 0.000091582 0.003440373 -0.005517619 -0.000814691 0.006107607 0.010839780 -0.000872255 -0.006644207 0.006284745 0.002089179 -0.003760289 -0.009058628 -0.004731639 0.000562193 -0.009128954 0.006319587 0.000780703 0.005804439 -0.007405369 -0.007594668 -0.002956883 0.010539090 -0.003591895 -0.001863028 0.065548253 -0.025499174 -0.008449543 -0.003841687 0.000776643 0.003910105 -0.006119918 -0.006617114 -0.001884866 0.000873149 0.000389204 0.000820298 -0.003210060 -0.001211493 -0.002698910 0.000265223 0.003597088 -0.002722846 -0.000994307 -0.000644006 -0.001019845 -0.007747824 0.001468470 0.000624608 -0.000710194 -0.003371291 0.002842187 0.001117498 -0.002164669 -0.004133314 -0.002271706 0.000172183 -0.003740237 0.003319661 0.000497534 0.003230809 -0.003184851 -0.003153275 -0.001196840 0.004572282 -0.001755859 -0.000897426 0.078005924 0.012830641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.397300432996 -708.397427755592 -0.000127322595 -708.397427131534 0.000000624058 -708.397428544991 -0.000001413458 -708.397482604841 -0.000054059850 -708.397482700314 -0.000000095473 -708.397482764346 -0.000000064033 -708.397483081649 -0.000000317303 -708.397483110966 -0.000000029317 -708.397483112002 -0.000000001036 -708.397483112098 -0.000000000096 -708.397483112141 -0.000000000043 -708.397483112124 0.000000000018 -708.397483112 13 7.046646792131e+02 -3.844562968796e+03 1.332855377328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -18.776967 -14.021662 -9.996602 -9.956716 -9.953100 -9.928487 -9.924890 -9.919036 -9.917098 -9.916660 -9.915825 -9.913686 -9.913321 -9.912928 -9.912398 -9.911740 -9.907981 -0.950620 -0.844257 -0.794081 -0.782173 -0.743187 -0.694189 -0.685622 -0.682207 -0.679392 -0.610984 -0.561454 -0.555202 -0.547933 -0.523839 -0.489353 -0.479664 -0.466447 -0.450201 -0.429252 -0.421230 -0.413157 -0.403787 -0.398363 -0.385227 -0.382263 -0.378634 -0.374593 -0.336449 -0.330753 -0.327569 -0.318487 -0.312533 -0.310101 -0.305406 -0.302161 -0.296089 -0.287036 -0.252759 -0.237403 -0.231712 -0.231539 -0.224437 -0.055468 -0.053144 -0.049054 -0.041291 -0.019625 -0.012478 0.040495 0.070169 0.072156 0.085053 0.091350 0.094781 0.112326 0.122406 0.126300 0.129966 0.134889 0.137717 0.142590 0.144619 0.151484 0.159411 0.171009 0.183086 0.190663 0.198434 0.202791 0.215559 0.220858 0.239665 0.242126 0.253984 0.263982 0.268510 0.275536 0.279054 0.285847 0.295162 0.296688 0.317666 0.321106 0.326169 0.334144 0.338441 0.349789 0.352845 0.358642 0.361185 0.363646 0.368544 0.374161 0.385451 0.388700 0.400576 0.407808 0.411914 0.416903 0.422950 0.427656 0.432062 0.442583 0.455472 0.461182 0.469349 0.481098 0.491280 0.506933 0.519352 0.523246 0.540599 0.554215 0.565674 0.588179 0.595942 0.607347 0.616031 0.621087 0.625330 0.636465 0.651977 0.657710 0.666825 0.692923 0.707658 0.723378 0.738536 0.772794 0.796739 0.836273 0.851851 0.873200 0.898958 0.905584 0.915433 0.921412 0.938549 0.952963 0.962296 0.973404 0.996099 1.021180 1.042108 1.054906 1.084134 1.114779 1.131327 1.146458 1.169502 1.179622 1.209083 1.239808 1.284698 1.287024 1.331776 1.342944 1.384480 1.442570 1.496446 1.512943 1.762944 22.276295 22.377277 22.472887 22.541880 22.548519 22.552735 22.573641 22.628567 22.644641 22.662664 22.671281 22.685763 22.696696 22.768561 22.777709 31.485459 41.548347 29.117260 22.047758 15.959573 15.949165 15.955232 15.954128 15.954120 15.954397 15.955472 15.956106 15.955748 15.954357 15.955346 15.954612 15.956075 15.955925 15.954465 2.460408 2.221731 1.544441 1.494010 1.582945 1.573907 1.613437 1.628372 1.624535 1.659406 1.436157 1.468315 1.497153 1.528121 1.083468 1.487419 1.142909 1.310237 1.252807 1.188995 1.389707 1.388410 1.451367 1.302856 1.301109 1.228988 1.299936 1.062421 1.358657 1.225937 1.512660 1.430981 1.619073 1.662533 1.516831 1.473567 1.826632 1.753054 1.153211 1.160527 1.589069 1.336301 1.470218 1.430421 1.412926 1.430329 1.756262 1.762050 1.502804 1.844963 1.279059 1.661878 1.248567 1.276049 1.654443 1.204775 1.145245 1.296465 1.281772 1.277044 1.224929 1.563325 1.398002 1.349705 1.299640 1.686349 1.554673 1.179077 1.391104 1.302537 0.982828 1.240777 1.340278 1.424495 1.314220 1.367956 1.514317 1.449525 1.479430 1.857170 1.799196 1.425423 1.477403 1.694060 1.437387 1.420327 2.001126 1.795758 1.644612 1.714032 1.557601 1.703744 1.483047 1.657202 1.700370 2.020946 1.582854 1.947185 2.037869 1.722294 1.754355 2.006040 1.698650 2.002523 2.077291 1.879987 1.817336 1.927473 1.847772 2.100770 2.008971 2.049402 1.743954 1.978562 2.322279 2.089213 2.227687 2.710830 3.072217 2.581085 1.859447 1.967764 2.022255 2.133652 1.946145 2.781649 2.809379 2.609107 2.305263 3.016037 3.047549 2.817513 2.852919 3.097798 2.946161 3.000007 2.913397 3.111393 2.987711 3.032631 2.989568 2.923788 3.087375 3.092507 3.092891 2.767368 2.693756 2.800965 2.565896 2.654301 2.590122 2.830953 2.866280 2.795619 3.168829 2.849659 3.585091 2.914657 3.072283 2.936504 2.969646 5.114606 57.410758 57.405762 57.414405 57.411302 57.406387 57.406098 57.406240 57.393387 57.396186 57.399682 57.396105 57.396022 57.395725 57.381116 57.384297 80.060506 105.845333 7.046646792131D+02 PT2264.400S Sun Mar 4 10:47:55 2018 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.473246 0.024711 0.053532 0.344378 0.400309 -0.550825 -0.388950 -0.393909 -0.410880 -0.395991 -0.227693 -0.242670 -0.247845 -0.223295 -0.238692 -0.242326 -0.173746 0.265741 0.286521 0.278319 0.253904 0.250594 0.291498 0.362889 0.233132 0.230842 0.233489 0.231901 0.235303 0.233003 0.00000 -9.92849 -9.92489 -9.91904 -9.91710 -9.91666 -9.91583 -9.91369 -9.91332 -9.91293 -9.91240 -9.91174 -9.90798 -0.95062 -0.84426 -0.79408 -0.78217 -0.74319 -0.69419 -0.68562 -0.68221 -0.67939 -0.61098 -0.56145 -0.55520 -0.54793 -0.52384 -0.48935 -0.47966 -0.46645 -0.45020 -0.42925 -0.42123 -0.41316 -0.40379 -0.39836 -0.38523 -0.38226 -0.37863 -0.37459 -0.33645 -0.33075 -0.32757 -0.31849 -0.31253 -0.31010 -0.30541 -0.30216 -0.29609 -0.28704 -0.25276 -0.23740 -0.23171 -0.23154 -0.22444 -0.05547 -0.05314 -0.04905 -0.04129 -0.01962 -0.01248 0.04050 0.07017 0.07216 0.08505 0.09135 0.09478 0.11233 0.12241 0.12630 0.12997 0.13489 0.13772 0.14259 0.14462 0.15148 0.15941 0.17101 0.18309 0.19066 0.19843 0.20279 0.21556 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 1.13235 0.85941 0.94311 0.93419 1.09250 1.32478 1.01959 0.31593 0.51883 0.32455 1.16044 0.82961 0.95375 0.75077 1.00193 0.87803 0.82771 0.17899 0.20661 0.21838 1.17449 0.81367 0.73647 0.61910 0.91423 0.86690 0.71918 0.08985 0.04949 -0.00280 1.17438 0.81387 0.74922 0.44389 0.83566 0.87372 0.87979 -0.00245 -0.07691 -0.03668 1.17439 0.81387 0.75263 0.41983 0.87498 0.81111 0.89985 -0.14665 0.11370 -0.11435 1.17426 0.81407 0.72885 0.66247 0.86867 0.88097 0.94303 0.12738 0.13532 0.19334 1.17438 0.81401 0.75243 0.55473 0.85180 0.87254 0.88798 0.17090 0.05238 0.22791 1.17437 0.81400 0.75094 0.54951 0.92669 0.79793 0.89307 0.09778 0.19223 0.18796 1.17437 0.81401 0.75002 0.56774 0.84269 0.90111 0.87396 0.12728 0.16667 0.18927 1.17438 0.81402 0.75171 0.56303 0.90397 0.79551 0.91443 0.01886 0.23733 0.22610 1.17441 0.81413 0.75507 0.53238 0.83632 0.89684 0.87189 0.09346 0.15425 0.09931 1.17441 0.81413 0.75485 0.53039 0.90670 0.79633 0.90170 -0.00863 0.22577 0.13864 1.17441 0.81412 0.75490 0.53186 0.84479 0.87741 0.88273 0.17513 0.02428 0.15913 1.17442 0.81413 0.75456 0.53074 0.91948 0.78848 0.89525 0.07877 0.18126 0.08220 1.17443 0.81415 0.75618 0.54076 0.84700 0.89069 0.86265 0.17200 0.11908 0.05957 1.17442 0.81416 0.75558 0.53942 0.92866 0.79100 0.88155 0.13304 0.19758 0.02585 1.17466 0.81375 0.78669 0.34196 0.89943 0.81991 0.78208 0.13416 0.18856 0.22463 0.50512 0.22840 0.50184 0.20743 0.51277 0.21819 0.51559 0.23503 0.51824 0.24093 0.51122 0.20012 0.48131 0.15393 0.51560 0.25431 0.51590 0.25661 0.51561 0.25403 0.51585 0.25619 0.51543 0.25215 0.51570 0.25424 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.465242 -0.006218 0.019414 0.345492 0.400640 -0.528355 -0.359063 -0.384479 -0.407128 -0.399332 -0.228066 -0.234282 -0.238758 -0.219277 -0.236508 -0.241258 -0.165824 0.266477 0.290731 0.269042 0.249388 0.240830 0.288653 0.364761 0.230091 0.227482 0.230354 0.227955 0.232418 0.230061 0.00000 7.36300397e-01 -1.00528622e+00 -6.03485075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8715 -2.5552 -1.5339 3.5191 -97.6273 -105.7416 -93.3456 12.4379 2.2238 -1.1798 1.2775 -6.8367 5.5592 12.4379 2.2238 -1.1798 54.4859 -51.2161 -4.3736 20.2766 -56.2671 -6.1931 -6.8730 -0.7644 -0.3478 7.1234 -3043.7962 -1756.6576 -638.1740 58.2641 -31.7124 192.4609 -122.0198 -109.6502 -78.7680 -881.8775 -578.7790 -368.8489 21.5874 -44.5373 -17.5354 0 -708.3974831 3.747E-9 6.427E-5 0.9498152,-5.0829462,4.1331309,9.2472889,1.6533397,-0.87715 C01 [X(C15H13N1O1)] 0.7363004 -1.0052862 -0.6034851 @ 0.000054545 0.000012466 0.000050698 -0.000290772 0.000167813 0.000066712 0.000033796 -0.000029819 -0.000073775 0.000018162 -0.000039253 0.000101682 0.000002598 -0.000060937 -0.000110024 0.000032052 0.000022145 0.000020557 -0.000042123 -0.000004466 -0.000039085 0.000020810 0.000018466 0.000046258 -0.000027215 -0.000034874 -0.000053820 -0.000003944 0.000036491 -0.000027662 -0.000003429 0.000047602 -0.000013676 -0.000014321 0.000025871 0.000044076 0.000019983 -0.000010889 0.000046846 -0.000034690 -0.000005287 -0.000028603 0.000040408 0.000023084 -0.000003669 -0.000023302 0.000018275 -0.000000232 0.000327227 -0.000216908 -0.000121511 -0.000036591 0.000018898 0.000011831 0.000017877 0.000045150 -0.000006296 0.000011685 0.000012138 0.000005203 0.000005155 -0.000011333 -0.000000529 -0.000030794 -0.000040908 0.000032023 0.000002616 -0.000001254 0.000011027 -0.000075119 -0.000012169 0.000017658 0.000000127 -0.000000702 0.000001237 -0.000007185 0.000007317 0.000001669 0.000006242 -0.000008271 0.000010685 -0.000006790 0.000017850 -0.000011122 0.000010675 -0.000005760 0.000023719 -0.000007682 0.000009264 -0.000001877 210.1665999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266076 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29118.inp" -scrdir="/scratch/" chk=000266076-Freq.chk nprocshared=4 mem=3GB #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 000266076 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000348 0.000091 0.119399 0.031632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.427970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.6454507660 196 460 196 59 59 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 30 30 30 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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690770 0.000000 1.478448 3.581116 0.000000 2.466011 3.932966 1.539905 0.000000 2.414734 4.970471 1.540979 2.554221 0.000000 2.466207 2.665009 1.573685 2.610158 2.504312 0.000000 2.899689 5.047462 2.530739 1.420788 3.171308 3.903813 0.000000 3.737032 5.785159 2.562492 3.008925 1.417112 3.242103 3.614981 0.000000 3.676119 3.826985 2.607544 1.415766 3.604715 2.988747 2.441720 3.678490 0.000000 2.713809 5.738964 2.568559 3.764010 1.415782 3.400924 4.115875 2.445598 4.944768 0.000000 4.247128 5.875948 3.843175 2.459731 4.465136 5.063114 1.409502 4.634513 2.822939 5.459319 0.000000 4.855367 7.092400 3.864394 4.377055 2.455159 4.469848 4.785591 1.412206 5.042921 2.826209 5.727889 0.000000 4.813433 4.868966 3.896928 2.457836 4.786049 4.399222 2.819339 4.687299 1.414787 6.112274 2.442821 5.947839 0.000000 4.119271 7.056672 3.867506 4.924457 2.451975 4.587768 5.170503 2.820729 6.027473 1.413485 6.409306 2.443523 7.122568 0.000000 5.048730 5.804370 4.384103 2.845824 5.141283 5.268191 2.448453 5.098143 2.451313 6.332860 1.415688 6.254409 1.411749 7.292412 0.000000 5.012912 7.651659 4.379503 5.178726 2.839570 5.030004 5.458744 2.449659 6.074734 2.453175 6.533145 1.414324 7.059657 1.413682 7.265966 0.000000 2.927924 1.193487 2.543106 3.138507 3.838109 1.471778 4.379751 4.629161 3.209102 4.657004 5.368398 5.913256 4.466896 5.936822 5.409234 6.476404 0.000000 3.435067 3.226398 2.220982 2.884006 2.784159 1.105110 4.264182 3.014669 2.865135 3.870337 5.273539 4.194734 4.225960 4.847668 5.263282 4.985258 2.121658 0.000000 2.680749 3.187278 2.170604 3.524370 2.626065 1.104983 4.688348 3.496113 4.067249 3.089477 5.952919 4.488981 5.480554 4.182770 6.288380 4.778214 2.101587 1.778402 0.000000 2.631189 5.513260 2.689800 2.172749 3.049040 4.226266 1.095156 3.719872 3.430035 3.637451 2.179295 4.719382 3.914466 4.650177 3.443589 5.120695 4.807159 4.745737 4.801561 0.000000 4.136942 5.620181 2.762550 2.724165 2.181779 3.290826 3.457335 1.096547 2.994642 3.440472 4.243269 2.174912 3.877942 3.917011 4.426402 3.440558 4.527823 2.812810 3.823381 3.871558 0.000000 4.027389 3.355018 2.853699 2.189477 3.848119 2.623106 3.444009 3.865812 1.095129 5.192262 3.917769 5.208748 2.164496 6.256159 3.432637 6.268985 2.735409 2.239702 3.701362 4.347031 3.146076 0.000000 2.303468 5.515624 2.754588 4.048785 2.167529 3.544122 4.330452 3.431159 5.311107 1.093272 5.718871 3.919337 6.496789 2.186352 6.673216 3.448337 4.557995 4.268665 3.119837 3.723816 4.336813 5.572865 0.000000 0.992468 3.151541 2.024195 2.570805 3.282543 2.733835 2.982339 4.507692 3.584617 3.704981 4.160972 5.720281 4.613752 5.111265 4.855221 5.974042 2.675553 3.730615 3.124001 2.887654 4.731124 3.941022 3.250266 0.000000 4.904201 6.821010 4.703980 3.449641 5.184947 6.031850 2.173335 5.368313 3.918594 6.009776 1.095667 6.317919 3.437139 6.866312 2.181107 7.010941 6.346937 6.299834 6.857419 2.509001 5.077477 5.013433 6.219603 4.828227 0.000000 5.841722 7.829363 4.736415 5.033585 3.445380 5.246332 5.425946 2.175265 5.481491 3.921940 6.178867 1.095756 6.230614 3.438426 6.552247 2.180468 6.662363 4.784881 5.344455 5.478298 2.499324 5.607556 5.015017 6.658925 6.751431 0.000000 5.757296 5.217268 4.780213 3.445968 5.671316 5.018109 3.914852 5.450857 2.175722 7.039387 3.438122 6.672080 1.095541 8.020284 2.178222 7.868444 4.946375 4.687153 6.114360 5.009964 4.530370 2.480712 7.454405 5.507937 4.346192 6.838923 0.000000 4.731584 7.772479 4.741964 5.865918 3.442103 5.424851 6.023105 3.916600 7.032022 2.175078 7.274269 3.437957 8.133404 1.095896 8.244368 2.178876 6.700190 5.779230 4.882751 5.373883 5.012824 7.267477 2.516849 5.711742 7.646685 4.346319 9.056787 0.000000 6.105673 6.708574 5.479572 3.941436 6.198689 6.334709 3.442132 6.069730 3.444520 7.377020 2.183802 7.151107 2.179152 8.285723 1.095615 8.193563 6.406035 6.283185 7.368806 4.351087 5.348497 4.334104 7.726065 5.866612 2.516574 7.351544 2.512053 9.231970 0.000000 6.073286 8.714007 5.475195 6.241609 3.935329 6.080126 6.458491 3.443097 7.102077 3.446427 7.466559 2.181637 8.033488 2.181881 8.201333 1.095763 7.534610 5.981582 5.771287 6.086527 4.345412 7.284947 4.356214 7.043517 7.875888 2.514490 8.814802 2.513447 9.083175 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,6,17,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,16.1/rA:30ON1CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6490734 0.3744748 0.2891338 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= 8256 NPrTT= 42591 LenC2= 7645 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.27D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.153293890592 -708.182380541295 -0.029086650703 -708.285559587878 -0.103179046583 -707.979820796797 0.305738791081 -708.376727565536 -0.396906768739 -708.397130618854 -0.020403053318 -708.397503671227 -0.000373052373 -708.397624671584 -0.000121000357 -708.397631002425 -0.000006330841 -708.397466275028 0.000164727397 -708.397465024533 0.000001250494 -708.397466990745 -0.000001966212 -708.397467062840 -0.000000072094 -708.397467247074 -0.000000184234 -708.397467252217 -0.000000005144 -708.397467252532 -0.000000000315 -708.397467252577 -0.000000000044 -708.397467252582 -0.000000000005 -708.397467253 18 7.046646633960e+02 -3.844562751514e+03 1.332855170099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201980. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 3.37D+02 7.11D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.34D+02 4.01D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 7.35D-01 8.15D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 5.44D-04 2.23D-03. 68 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 9.20D-08 2.85D-05. 8 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 8.85D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.65D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.526 -0.141 146.959 12.387 6.834 131.792 352.329 -3.150 263.809 41.210 25.790 276.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.700S Sun Mar 4 10:56:10 2018 -18.77697 -14.02166 -9.99659 -9.95672 -9.95310 -9.92848 -9.92489 -9.91904 -9.91710 -9.91666 -9.91583 -9.91369 -9.91333 -9.91294 -9.91241 -9.91175 -9.90799 -0.95062 -0.84426 -0.79408 -0.78217 -0.74319 -0.69419 -0.68562 -0.68221 -0.67939 -0.61098 -0.56146 -0.55520 -0.54793 -0.52384 -0.48935 -0.47966 -0.46645 -0.45020 -0.42925 -0.42123 -0.41316 -0.40379 -0.39837 -0.38523 -0.38226 -0.37864 -0.37460 -0.33646 -0.33076 -0.32758 -0.31849 -0.31253 -0.31010 -0.30541 -0.30216 -0.29609 -0.28704 -0.25276 -0.23741 -0.23171 -0.23154 -0.22444 -0.05547 -0.05314 -0.04905 -0.04129 -0.01963 -0.01248 0.04049 0.07018 0.07215 0.08506 0.09132 0.09477 0.11232 0.12241 0.12629 0.12996 0.13488 0.13771 0.14259 0.14462 0.15147 0.15940 0.17101 0.18308 0.19066 0.19842 0.20279 0.21556 0.22085 0.23966 0.24212 0.25393 0.26394 0.26850 0.27553 0.27904 0.28579 0.29518 0.29670 0.31767 0.32112 0.32615 0.33413 0.33843 0.34978 0.35283 0.35863 0.36119 0.36360 0.36854 0.37416 0.38540 0.38871 0.40061 0.40782 0.41187 0.41689 0.42293 0.42764 0.43206 0.44254 0.45545 0.46116 0.46935 0.48108 0.49128 0.50691 0.51933 0.52324 0.54058 0.55413 0.56567 0.58820 0.59594 0.60733 0.61602 0.62109 0.62532 0.63646 0.65199 0.65774 0.66692 0.69292 0.70767 0.72339 0.73852 0.77280 0.79674 0.83628 0.85183 0.87317 0.89894 0.90559 0.91543 0.92141 0.93854 0.95295 0.96228 0.97340 0.99607 1.02117 1.04208 1.05494 1.08410 1.11473 1.13130 1.14646 1.16949 1.17962 1.20906 1.23980 1.28471 1.28706 1.33177 1.34295 1.38446 1.44258 1.49644 1.51294 1.76297 22.27629 22.37727 22.47289 22.54188 22.54851 22.55273 22.57364 22.62857 22.64464 22.66266 22.67128 22.68576 22.69670 22.76856 22.77770 31.48545 41.54834 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.465308 -0.006211 0.020070 0.345313 0.400344 -0.528585 -0.359160 -0.384434 -0.407022 -0.399240 -0.228125 -0.234349 -0.238759 -0.219339 -0.236425 -0.241164 -0.165833 0.266511 0.290753 0.269015 0.249420 0.240800 0.288653 0.364753 0.230089 0.227509 0.230357 0.227975 0.232366 0.230025 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 N C C C C C C C C C C C C C C C -0.100555 -0.006211 0.020070 0.345313 0.400344 0.028680 -0.090145 -0.135014 -0.166222 -0.110587 0.001965 -0.006839 -0.008403 0.008637 -0.004059 -0.011139 -0.165833 0.00000 6.24854202e-01 -1.14182621e+00 -4.71543282e-01 1.98525807e+02 -1.40895093e-01 1.46958721e+02 1.23872485e+01 6.83363546e+00 1.31792269e+02 -14.3652 -12.5135 0.0006 0.0008 0.0009 4.0454 27.7748 34.8514 61.5371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6045 34.7827 61.5025 73.3111 81.5294 151.4388 201.4533 217.1362 256.5775 284.4505 310.6249 329.1291 371.8071 381.9725 394.7610 401.8600 403.3241 435.2659 516.7395 545.0696 592.5533 615.1308 616.2707 651.4909 704.3702 706.6820 710.8036 764.8103 770.4655 839.5615 853.6616 861.0570 876.1678 924.0240 933.4547 956.7179 980.1319 984.4474 990.1048 990.2774 999.3326 1000.6626 1003.6686 1015.9949 1027.9673 1038.1214 1084.1149 1097.3395 1153.0892 1171.2031 1173.0002 1175.9541 1189.9556 1197.7918 1248.3776 1267.9492 1309.8473 1324.4382 1336.1049 1379.8511 1381.9494 1434.0599 1435.6817 1437.0382 1479.9548 1483.3007 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