Gaussian 09 GINC-KIMIK2099 CBGUSER 000106200 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-369.inp" -scrdir="/scratch/" chk=000106200.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 7 13 12 5 11 18 6 12 19 7 8 8 9 10 15 10 16 17 20 21 22 14 26 27 28 23 24 25 1.363 1.4259 1.2267 1.4119 1.4294 1.0149 1.3953 1.4013 1.0179 1.3949 1.3949 1.3949 1.3948 1.395 1.0871 1.3948 1.081 1.0869 1.095 1.0945 1.0948 1.5081 1.0946 1.0945 1.0934 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 11 6 6 12 3 3 7 4 4 8 1 1 5 5 5 6 6 6 10 7 7 9 3 3 3 20 20 21 2 2 4 1 1 1 26 26 27 12 12 12 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 18 18 12 19 19 7 8 8 8 9 9 5 10 10 6 15 15 10 16 16 9 17 17 20 21 22 21 22 22 4 14 14 26 27 28 27 28 28 23 24 25 24 25 25 116.9956 122.8378 116.0071 117.6135 128.13 115.2728 116.5972 120.5836 119.4226 119.9938 120.0046 119.9885 120.0069 120.9181 119.0867 119.9952 120.0026 121.0616 118.9334 119.9919 124.2739 115.7342 120.0096 120.3411 119.6493 111.5659 111.582 109.6098 109.3128 107.5002 107.0873 127.4358 120.8006 111.7634 110.4098 110.8491 108.2484 110.0236 108.6282 108.6154 109.7302 109.8222 109.842 108.9899 109.5348 108.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 11 11 18 18 5 5 5 18 18 18 12 12 19 19 6 6 19 19 3 3 8 8 3 3 7 7 4 4 9 9 4 4 8 8 1 1 5 5 6 6 16 16 2 2 2 4 4 4 1 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 7 7 13 13 13 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 5 10 26 27 28 7 8 7 8 20 21 22 20 21 22 8 9 8 9 2 14 2 14 1 10 1 10 6 15 6 15 5 15 5 15 10 16 10 16 9 17 9 17 7 17 7 17 23 24 25 23 24 25 90.0029 -90.0604 63.036 -59.1487 -178.177 -150.0661 29.9097 8.1649 -171.8594 50.9182 -71.6821 169.8695 -106.9859 130.4138 11.9655 179.9988 -0.0087 0.0238 -179.9837 0.1948 -179.9953 -179.8305 -0.0205 -0.0878 179.976 179.9366 0.0004 -179.9757 0.5885 0.0003 -179.4356 179.9918 -0.5603 -0.0006 179.4472 -179.9922 0.038 0.0003 -179.9695 -179.9381 -0.0018 -0.0007 179.9356 0.0004 -179.9364 179.9727 0.0359 118.0454 -1.7395 -121.4855 -61.7789 178.4362 58.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5793 LenP2D= 19473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00167 0.00449 0.00593 0.01441 0.01567 0.01651 0.01713 0.01859 0.02009 0.02045 0.02142 0.02159 0.02164 0.02199 0.02229 0.02310 0.02542 0.04138 0.06846 0.07366 0.07611 0.08278 0.10134 0.10768 0.14583 0.15268 0.15914 0.15994 0.15995 0.16025 0.16056 0.16073 0.16126 0.16232 0.16291 0.16477 0.16619 0.17809 0.22246 0.22407 0.22765 0.23288 0.23901 0.24984 0.25303 0.26887 0.27429 0.31647 0.32192 0.34037 0.34232 0.34320 0.34351 0.34422 0.34456 0.34495 0.34804 0.34916 0.35119 0.35342 0.35402 0.37462 0.40120 0.40618 0.42654 0.43422 0.44702 0.44860 0.45515 0.45905 0.46362 0.46717 0.48899 0.51209 0.51755 0.55230 0.88657 RFO step: Lambda=-1.13554718D-07. 1 2 3 0.00093315 0.00000102 0.00000000 0.00000113 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67525 2.76084 2.39672 2.62715 2.75011 1.92499 2.70307 2.63217 1.93105 2.71426 2.67359 2.69047 2.67004 2.64956 2.07203 2.67963 2.05968 2.06822 2.09873 2.09882 2.08337 2.89123 2.09285 2.09292 2.07929 2.08580 2.08588 2.08708 2.04382 2.15762 2.02522 2.10034 2.25005 2.00805 2.02508 2.06286 2.15899 2.06133 2.03241 2.14746 2.10332 1.97950 2.19673 2.10695 2.10900 2.08332 2.09086 2.07382 2.09115 2.11822 2.11194 2.10246 2.06878 1.95577 1.95583 1.90813 1.87965 1.88070 1.88077 2.16482 2.11857 1.99980 1.94009 1.93962 1.84190 1.91027 1.91545 1.91551 1.89998 1.90012 1.99363 1.87021 1.89812 1.89795 3.13354 -0.00770 1.06916 -1.06307 -3.13846 3.13955 -0.00219 -0.00030 3.14115 1.05812 -1.05729 -3.14124 -2.08529 2.08249 -0.00146 3.14022 -0.00134 -0.00222 3.13940 0.00029 -3.14129 -3.14045 0.00116 0.00114 -3.14078 -3.14032 0.00095 3.14148 0.00061 -0.00025 -3.14112 3.14096 -0.00135 -0.00066 3.14021 -3.14075 0.00088 0.00087 -3.14068 3.14048 -0.00032 -0.00074 -3.14154 -0.00018 3.14063 3.14137 -0.00100 1.01567 -1.01758 3.14069 -2.12594 2.12399 -0.00091 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00012 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00017 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00008 0.00000 -0.00009 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00040 -0.00034 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00037 0.00022 -0.00077 0.00037 -0.00006 -0.00006 0.00011 0.00014 -0.00026 -0.00025 -0.00024 -0.00020 -0.00025 0.00012 0.00007 0.00024 0.00022 0.00023 -0.00009 -0.00011 -0.00010 0.00001 0.00008 -0.00018 -0.00011 -0.00049 -0.00122 -0.00029 -0.00103 -0.00005 -0.00008 0.00000 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00014 0.00012 0.00007 0.00005 -0.00012 -0.00022 -0.00004 -0.00014 0.00003 0.00002 0.00006 0.00005 -0.00002 -0.00002 0.00008 0.00008 0.00489 0.00411 0.00455 0.00561 0.00483 0.00527 0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00004 0.00015 -0.00020 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00012 -0.00016 0.00015 0.00003 -0.00002 0.00038 0.00037 -0.00068 -0.00069 -0.00070 -0.00025 -0.00020 0.00045 0.00050 -0.00052 -0.00054 -0.00059 -0.00124 -0.00127 -0.00131 0.00008 0.00008 0.00022 0.00022 0.00015 0.00050 0.00001 0.00036 -0.00007 -0.00006 -0.00012 -0.00011 0.00003 0.00003 0.00008 0.00008 -0.00007 -0.00007 -0.00007 -0.00007 0.00008 0.00013 0.00008 0.00013 0.00014 0.00006 0.00013 0.00005 -0.00011 -0.00003 -0.00016 -0.00009 -0.00231 -0.00250 -0.00245 -0.00264 -0.00284 -0.00279 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00003 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00016 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00007 0.00003 0.00001 -0.00001 0.00000 0.00011 0.00000 -0.00011 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00008 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00055 -0.00054 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00027 0.00035 -0.00093 0.00052 -0.00003 -0.00008 0.00049 0.00051 -0.00094 -0.00093 -0.00093 -0.00045 -0.00045 0.00056 0.00057 -0.00028 -0.00032 -0.00036 -0.00133 -0.00137 -0.00142 0.00009 0.00016 0.00003 0.00011 -0.00034 -0.00073 -0.00028 -0.00067 -0.00012 -0.00014 -0.00013 -0.00014 0.00004 0.00007 0.00005 0.00007 0.00008 0.00005 0.00001 -0.00002 -0.00004 -0.00009 0.00003 -0.00001 0.00017 0.00008 0.00019 0.00010 -0.00013 -0.00005 -0.00009 0.00000 0.00258 0.00161 0.00210 0.00296 0.00199 0.00248 2.67522 2.76083 2.39673 2.62710 2.75011 1.92498 2.70303 2.63219 1.93110 2.71426 2.67358 2.69045 2.67005 2.64957 2.07204 2.67963 2.05968 2.06822 2.09871 2.09883 2.08338 2.89139 2.09284 2.09293 2.07930 2.08579 2.08584 2.08715 2.04385 2.15763 2.02521 2.10034 2.25016 2.00805 2.02497 2.06287 2.15896 2.06136 2.03244 2.14743 2.10332 1.97955 2.19671 2.10693 2.10900 2.08333 2.09085 2.07382 2.09115 2.11822 2.11195 2.10244 2.06880 1.95572 1.95591 1.90811 1.87966 1.88067 1.88078 2.16480 2.11912 1.99926 1.94011 1.93961 1.84192 1.91025 1.91543 1.91550 1.90025 1.90047 1.99270 1.87073 1.89809 1.89787 3.13404 -0.00719 1.06822 -1.06400 -3.13939 3.13910 -0.00263 0.00026 -3.14147 1.05784 -1.05761 3.14158 -2.08662 2.08112 -0.00288 3.14031 -0.00118 -0.00219 3.13951 -0.00005 3.14117 -3.14073 0.00049 0.00102 -3.14092 -3.14044 0.00080 3.14153 0.00068 -0.00020 -3.14105 3.14104 -0.00130 -0.00065 3.14019 -3.14079 0.00080 0.00091 -3.14069 3.14065 -0.00024 -0.00055 -3.14143 -0.00031 3.14058 3.14128 -0.00100 1.01824 -1.01597 -3.14039 -2.12298 2.12599 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.005113 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 7 13 12 5 11 18 6 12 19 7 8 8 9 10 15 10 16 17 20 21 22 14 26 27 28 23 24 25 1.4157 1.461 1.2683 1.3902 1.4553 1.0187 1.4304 1.3929 1.0219 1.4363 1.4148 1.4237 1.4129 1.4021 1.0965 1.418 1.0899 1.0945 1.1106 1.1106 1.1025 1.53 1.1075 1.1075 1.1003 1.1038 1.1038 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 11 6 6 12 3 3 7 4 4 8 1 1 5 5 5 6 6 6 10 7 7 9 3 3 3 20 20 21 2 2 4 1 1 1 26 26 27 12 12 12 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 18 18 12 19 19 7 8 8 8 9 9 5 10 10 6 15 15 10 16 16 9 17 17 20 21 22 21 22 22 4 14 14 26 27 28 27 28 28 23 24 25 24 25 25 117.102 123.6227 116.0366 120.3406 128.9185 115.0529 116.0286 118.1929 123.7013 118.1058 116.4487 123.0402 120.5111 113.4172 125.8634 120.7193 120.8371 119.3653 119.7976 118.8213 119.8138 121.3649 121.0054 120.4622 118.5324 112.0573 112.0608 109.3279 107.6958 107.7562 107.7601 124.035 121.385 114.58 111.1588 111.1318 105.5334 109.4502 109.7471 109.7505 108.8608 108.8691 114.2267 107.1549 108.7545 108.7446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 7 7 7 11 11 18 18 5 5 5 18 18 18 12 12 19 19 6 6 19 19 3 3 8 8 3 3 7 7 4 4 9 9 4 4 8 8 1 1 5 5 6 6 16 16 2 2 2 4 4 1 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 7 7 13 13 13 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 5 10 26 27 28 7 8 7 8 20 21 22 20 21 22 8 9 8 9 2 14 2 14 1 10 1 10 6 15 6 15 5 15 5 15 10 16 10 16 9 17 9 17 7 17 7 17 23 24 25 23 24 179.5387 -0.4412 61.2581 -60.9094 -179.8205 179.8829 -0.1253 -0.0172 -180.0254 60.6257 -60.5781 180.0203 -119.4783 119.3179 -0.0838 179.9214 -0.0768 -0.1271 179.8746 0.0166 180.0174 -179.9344 0.0664 0.0654 -179.9535 -179.9268 0.0542 179.9938 0.035 -0.0145 -179.9732 179.964 -0.0775 -0.0377 179.9208 -179.9518 0.0507 0.0501 -179.9475 179.9361 -0.0184 -0.0424 -179.9969 -0.0103 179.9451 179.9872 -0.0574 58.1935 -58.3033 -180.0516 -121.8073 121.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514811 0.000000 2.814004 6.695370 0.000000 5.547920 2.357540 4.840051 0.000000 2.399477 5.349420 1.411900 3.690978 0.000000 4.152628 3.010985 3.701944 1.395307 2.416047 0.000000 1.363035 5.268187 2.437903 4.185018 1.394914 2.789711 0.000000 3.667510 4.389952 2.423660 2.416437 1.394885 1.394889 2.415961 0.000000 3.653221 2.864185 4.201784 2.416162 2.789932 1.394799 2.416129 2.416025 0.000000 2.377500 4.188854 3.711316 3.690607 2.416060 2.415757 1.394979 2.789614 1.394791 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13215 0.85961 0.92913 0.89037 1.06461 1.32230 1.10435 0.22194 0.44050 0.31964 1.13245 0.85924 0.97230 0.84181 1.32390 1.06810 1.01496 0.42742 0.20562 0.37663 1.15902 0.83132 0.80789 0.73075 0.97298 0.97015 1.19549 0.19803 0.10956 0.44894 1.15911 0.83112 0.82336 0.73867 0.98031 0.98448 1.17132 0.10006 0.17153 0.48849 1.17434 0.81394 0.76503 0.30472 0.88567 0.90333 0.81079 -0.12139 -0.09883 0.19941 1.17431 0.81400 0.76607 0.26878 0.84047 0.95351 0.81653 -0.11632 -0.25158 0.19113 1.17424 0.81396 0.76243 0.26851 0.80026 0.92433 0.88176 0.01394 -0.01461 0.20764 1.17418 0.81405 0.73651 0.54993 0.91058 0.92448 0.85266 0.19441 0.16834 0.29342 1.17425 0.81409 0.74500 0.54017 0.95048 0.91979 0.79750 0.08268 0.11698 0.24524 1.17435 0.81400 0.75169 0.54161 0.92802 0.94239 0.76420 0.01861 0.16437 0.25704 1.17420 0.81443 0.73462 0.68307 0.95955 0.82962 0.92575 0.22919 0.10621 0.19631 1.17449 0.81418 0.79211 0.21839 0.88176 0.88053 0.74151 0.09034 0.04408 0.15706 1.17431 0.81431 0.74816 0.66905 0.91601 0.96359 0.77968 0.17813 0.19408 0.10086 1.17415 0.81425 0.72730 0.71350 0.90653 0.92522 0.92863 0.19834 0.23238 0.19695 0.51945 0.25361 0.51115 0.18042 0.51689 0.23635 0.49728 0.19494 0.50119 0.19395 0.51695 0.25847 0.51912 0.25817 0.51596 0.25983 0.51053 0.25470 0.50790 0.22539 0.51070 0.25585 0.51848 0.25654 0.51954 0.26967 0.51768 0.24945 1.9541 4.5841 2.0575 5.3913 -73.1650 -76.4275 -86.7100 -9.8265 6.1259 -1.1646 5.6025 2.3400 -7.9425 -9.8265 6.1259 -1.1646 36.8228 -2.9710 -5.8803 15.2499 47.6654 16.6740 -5.6186 -4.9518 2.6129 -7.4742 -3301.5860 -996.5312 -166.1175 -111.7253 31.8843 3.3199 -3.3721 -18.6073 2.7487 -764.2135 -631.4025 -212.5725 -21.2616 15.0387 -2.7229 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 0 180.11919999999992 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.711184 0.000000 2.656776 6.755247 0.000000 5.658544 2.350784 4.899575 0.000000 2.383988 5.418932 1.390229 3.740260 0.000000 4.232803 3.001983 3.763363 1.430404 2.468553 0.000000 1.415680 5.352839 2.425391 4.250262 1.436324 2.821613 0.000000 3.686752 4.398353 2.473282 2.426354 1.414804 1.423736 2.445273 0.000000 3.788822 2.923672 4.255330 2.499255 2.866312 1.412923 2.454556 2.462926 0.000000 2.509129 4.293989 3.714903 3.772844 2.467054 2.436964 1.402086 2.819394 1.418000 0.000000 4.105014 7.366097 1.455296 5.229401 2.508226 4.404313 3.795099 2.981285 5.237651 4.972728 0.000000 6.685336 1.268289 6.232479 1.392883 5.000895 2.547444 5.273400 3.768718 3.077448 4.489958 6.620774 0.000000 1.460975 7.171595 4.117101 6.554276 3.726988 5.137009 2.454203 4.896631 4.324956 2.907346 5.562531 7.388269 0.000000 8.077301 2.443460 7.301460 2.460456 6.194941 3.852766 6.662033 4.844744 4.583277 5.984052 7.440236 1.529974 8.864871 0.000000 4.556422 4.891832 2.731281 2.626422 2.173789 2.186505 3.442683 1.096473 3.452247 3.915848 2.657286 4.015455 5.860608 4.784894 0.000000 4.693818 2.211273 5.345263 2.746434 3.956183 2.171552 3.446445 3.447989 1.089938 2.192613 6.304935 2.791929 4.995232 4.311762 4.347766 0.000000 2.793775 4.719530 4.596065 4.658470 3.461797 3.422268 2.172459 3.913802 2.165903 1.094453 5.934742 5.164094 2.601918 6.691030 5.010234 2.508261 0.000000 2.193500 7.455062 1.018660 5.761442 2.052717 4.521267 2.540261 3.354801 4.762559 3.938324 2.157138 7.048815 3.579394 8.198320 3.734002 5.834769 4.639204 0.000000 6.100605 3.222786 4.882798 1.021866 3.934560 2.080427 4.739902 2.521514 3.374613 4.517388 4.920380 2.057550 7.147472 2.522475 2.270205 3.748326 5.485470 5.832496 0.000000 4.672469 7.220351 2.136642 5.020429 2.865605 4.369383 4.202126 3.005122 5.334211 5.247071 1.110602 6.393940 6.111090 7.098897 2.482686 6.357186 6.248701 2.901796 4.609183 0.000000 4.671309 7.219953 2.136722 5.021819 2.865382 4.369757 4.200921 3.006103 5.333324 5.245578 1.110650 6.394637 6.112558 7.100483 2.484921 6.356050 6.246924 2.901111 4.612426 1.793558 0.000000 4.514117 8.451736 2.096517 6.331479 3.396935 5.473904 4.517903 4.056375 6.222387 5.804821 1.102474 7.722474 5.919376 8.532785 3.754771 7.303565 6.690157 2.340310 6.010926 1.787651 1.787734 0.000000 8.668913 2.749522 7.984466 3.189364 6.861462 4.510168 7.262683 5.542394 5.117683 6.515232 8.143784 2.156601 9.394264 1.103757 5.510877 4.736266 7.152454 8.864535 3.299383 7.699296 7.904710 9.231329 0.000000 8.668947 2.750344 7.982795 3.188802 6.860280 4.509552 7.262397 5.540936 5.117906 6.515483 8.140824 2.156741 9.396926 1.103803 5.508441 4.737036 7.153338 8.863178 3.298966 7.900065 7.697042 9.228398 1.776336 0.000000 8.191762 3.369970 7.058375 2.575671 6.104614 3.995826 6.797101 4.696919 4.999886 6.333302 6.985361 2.224269 9.129142 1.104435 4.389743 4.950313 7.162352 8.014626 2.182785 6.578308 6.581193 8.049715 1.794972 1.794898 0.000000 2.128154 6.961745 4.647224 6.559097 4.099478 5.188092 2.771562 5.128180 4.243474 2.888818 6.081210 7.281005 1.107490 8.775168 6.132181 4.783615 2.389486 4.209224 7.222611 6.705836 6.461501 6.505403 9.357160 9.187474 9.113543 0.000000 2.127848 6.958877 4.639927 6.552132 4.092795 5.182073 2.768665 5.120562 4.241085 2.889195 6.073204 7.275548 1.107526 8.768431 6.123525 4.783037 2.396066 4.203332 7.213733 6.451149 6.699747 6.497632 9.177724 9.354566 9.105082 1.808318 0.000000 2.050887 8.261484 4.514533 7.547235 4.434316 6.119271 3.338695 5.721770 5.393934 3.981060 5.893236 8.439881 1.100315 9.898965 6.607237 6.092477 3.696093 3.767419 8.078449 6.506784 6.508656 6.053280 10.439783 10.442532 10.113906 1.805734 1.805801 0.000000 1.1515138 0.3604638 0.2759846 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5763 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.31D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.265724344519 -648.251249963844 0.014474380674 -648.451344955885 -0.200094992040 -648.483565482927 -0.032220527042 -648.560392044080 -0.076826561153 -648.563198300129 -0.002806256049 -648.563773585649 -0.000575285520 -648.563864503969 -0.000090918320 -648.563868171302 -0.000003667333 -648.563922357020 -0.000054185718 -648.563922464812 -0.000000107792 -648.563922497934 -0.000000033122 -648.563922581222 -0.000000083288 -648.563922592874 -0.000000011652 -648.563922593983 -0.000000001108 -648.563922593988 -0.000000000005 -648.563922593993 -0.000000000005 -648.563922594 17 6.464158938140e+02 -3.271163819476e+03 1.097540342450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68788652e-01 1.80353899e+00 8.09489946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034957811 -0.005016332 -0.029752768 0.003832653 -0.053324198 -0.000643231 0.002351820 -0.026795689 -0.006384925 -0.011852233 0.003934190 0.000824502 0.020388096 0.035213178 -0.001422735 -0.003722536 -0.010163525 0.001076807 -0.022878302 -0.015372945 0.003168892 -0.010290113 0.008782214 0.002230847 0.001769756 -0.027096238 -0.001075661 0.000087845 0.004023414 -0.000872939 0.001889174 0.010639979 0.000402952 -0.000983908 0.046305085 0.000452045 0.008511369 -0.003982114 0.012602933 -0.005265614 0.004341669 -0.000142296 0.001519010 0.006444281 -0.000268278 -0.010731606 0.003345959 0.000642525 0.003308028 -0.004718020 -0.000504644 0.002344236 -0.004680413 -0.001621281 -0.003534243 0.003439910 0.000159073 -0.005053971 0.002885515 0.009949185 -0.005619049 0.007976743 -0.001534219 0.005002145 0.002797547 -0.000837174 -0.002263073 0.006706790 0.005411725 -0.002240986 -0.002390685 0.000183173 -0.002729529 0.007090614 -0.004517054 -0.003726728 -0.005038445 0.007431133 0.000336978 0.006657037 0.008519640 0.004592973 -0.002005519 -0.003478226 0.053324198 0.012390792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.589477254420 -648.589568804087 -0.000091549668 -648.589582749862 -0.000013945774 -648.589578761261 0.000003988600 -648.589583292714 -0.000004531453 -648.589583383408 -0.000000090695 -648.589583392189 -0.000000008781 -648.589583393011 -0.000000000822 -648.589583393072 -0.000000000060 -648.589583393072 0.000000000000 -648.589583393078 -0.000000000006 -648.589583393 11 6.454464152623e+02 -3.238425064201e+03 1.081856822055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 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 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 -18.790812 -18.725046 -14.034792 -14.005306 -9.998121 -9.949984 -9.948603 -9.941603 -9.939301 -9.928969 -9.900272 -9.895761 -9.894813 -9.880418 -0.963918 -0.938854 -0.853804 -0.846835 -0.754889 -0.691822 -0.672217 -0.660534 -0.630550 -0.614889 -0.563459 -0.541655 -0.510241 -0.496224 -0.467762 -0.444306 -0.431575 -0.410835 -0.405770 -0.400025 -0.397383 -0.391328 -0.390582 -0.365594 -0.361557 -0.348478 -0.345393 -0.343360 -0.332906 -0.322123 -0.312277 -0.282961 -0.278401 -0.255505 -0.231555 -0.193436 -0.183633 -0.151528 -0.034020 -0.013541 0.019552 0.034578 0.054017 0.085923 0.090274 0.093240 0.105122 0.114106 0.126916 0.131654 0.136296 0.143722 0.152771 0.166352 0.169681 0.171483 0.177732 0.181137 0.190445 0.198080 0.207873 0.215487 0.231597 0.238373 0.239791 0.252736 0.266016 0.271571 0.280390 0.286400 0.290828 0.297932 0.306367 0.316976 0.325932 0.327253 0.337689 0.342685 0.355880 0.367260 0.382634 0.386176 0.393473 0.413142 0.426515 0.429209 0.434865 0.444666 0.452315 0.456759 0.488746 0.507939 0.511776 0.530490 0.536275 0.549750 0.561954 0.593284 0.630989 0.631188 0.656479 0.682340 0.699325 0.700425 0.721102 0.781151 0.788679 0.812185 0.814399 0.816529 0.831368 0.856924 0.877062 0.923093 0.949141 0.960800 0.965736 0.981076 1.013410 1.045366 1.046521 1.049451 1.059388 1.065565 1.081831 1.096818 1.114360 1.128791 1.159687 1.186441 1.192136 1.240100 1.306529 1.329987 1.380296 1.402539 1.478070 1.539679 1.694091 1.802772 22.286953 22.421168 22.515684 22.544049 22.579709 22.609322 22.615876 22.682646 22.730566 22.798338 31.499962 31.542187 41.555675 41.563929 29.116862 29.117592 22.044853 22.046664 15.958921 15.958435 15.955740 15.955714 15.956880 15.958525 15.955302 15.954563 15.954000 15.954391 2.521443 2.445314 2.044241 1.956631 1.614631 1.633614 1.602625 1.562878 1.629364 1.594360 1.623676 1.537091 1.603461 1.405434 1.617263 1.428927 1.541076 1.153471 1.523768 1.311233 1.081364 1.351507 1.014659 1.300883 1.444387 1.225586 1.082600 1.495666 2.115445 1.287344 1.529488 2.041203 1.661447 1.549182 1.661141 2.377200 1.615275 1.649883 1.890633 1.542941 1.959102 1.736189 1.323966 1.155566 1.504419 1.149608 1.351571 1.348734 1.879973 1.281372 1.211203 1.382663 1.128962 1.573088 1.143556 0.967126 1.139668 1.814634 1.493850 1.738787 1.705049 1.668132 1.151023 1.338394 1.174582 1.347647 1.330725 2.112115 1.709561 1.284796 1.622204 1.755925 2.176558 1.527452 1.336465 1.504407 1.515158 1.847837 1.458921 1.851909 1.435615 2.356202 2.698026 1.987959 2.240948 2.371025 1.542586 1.667380 2.509535 1.512403 2.078703 3.118238 1.491640 2.144043 2.547410 2.304658 2.139357 1.997803 2.286411 2.902625 2.082565 2.267859 2.564832 2.531011 2.500794 2.690237 2.622718 2.634605 2.752834 2.745162 3.046510 2.941444 2.620983 2.923675 2.976795 2.761262 2.923156 2.800938 2.860600 2.540559 2.653392 2.498364 2.528134 2.630576 2.667209 2.875836 2.864564 2.768995 2.847058 2.670381 2.976233 2.702063 2.737001 2.916733 2.973999 3.627927 3.335407 3.910265 4.988615 5.393509 57.411254 57.406554 57.390252 57.391831 57.409961 57.403012 57.391275 57.396329 57.397051 57.382968 80.072169 80.070943 105.846378 105.841122 6.454464152623D+02 PT3641.700S Fri Aug 4 00:42:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.284605 -0.222423 -0.424131 -0.448462 0.362980 0.543102 0.167531 -0.618563 -0.386173 -0.356269 -0.652938 0.205556 -0.538187 -0.817248 0.226941 0.308433 0.246758 0.307789 0.304858 0.224577 0.222704 0.224211 0.234768 0.266713 0.233446 0.224975 0.210786 0.232872 0.00000 -9.94998 -9.94860 -9.94160 -9.93930 -9.92897 -9.90027 -9.89576 -9.89481 -9.88042 -0.96392 -0.93885 -0.85380 -0.84683 -0.75489 -0.69182 -0.67222 -0.66053 -0.63055 -0.61489 -0.56346 -0.54166 -0.51024 -0.49622 -0.46776 -0.44431 -0.43158 -0.41084 -0.40577 -0.40002 -0.39738 -0.39133 -0.39058 -0.36559 -0.36156 -0.34848 -0.34539 -0.34336 -0.33291 -0.32212 -0.31228 -0.28296 -0.27840 -0.25551 -0.23156 -0.19344 -0.18363 -0.15153 -0.03402 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85944 0.93824 0.90492 1.05035 1.06829 1.31903 0.28440 0.26372 0.48788 1.13251 0.85921 0.97199 0.86222 1.31969 1.03154 1.02919 0.44766 0.22043 0.38738 1.15901 0.83134 0.80791 0.72206 0.97561 0.94093 1.22202 0.18366 0.08282 0.48988 1.15917 0.83109 0.82672 0.74078 0.97169 0.98555 1.15597 0.12348 0.17515 0.48615 1.17436 0.81401 0.76381 0.31822 0.89383 0.88094 0.81085 -0.11081 -0.07654 0.19040 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.308567 -0.261823 -0.415252 -0.455763 0.340928 0.549624 0.163030 -0.619730 -0.415836 -0.302611 -0.638415 0.210416 -0.530293 -0.785154 0.226405 0.305042 0.235201 0.331595 0.295964 0.223510 0.223576 0.224139 0.255204 0.255214 0.209271 0.223658 0.223843 0.236824 0.00000 1.07770879e+00 1.37157266e+00 -1.38158677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7393 3.4862 -0.3512 4.4475 -72.6865 -70.2836 -87.5195 -15.1930 2.6610 -1.6754 4.1434 6.5463 -10.6896 -15.1930 2.6610 -1.6754 21.4117 -18.5951 -49.7476 36.9212 27.2858 -17.1365 -8.9505 -13.1060 -14.4374 -8.2354 -3335.3051 -1160.1029 -147.2190 -161.5983 -1.1435 -1.6080 50.7599 -38.8794 64.6886 -739.9642 -636.2254 -240.4289 15.2195 0.1910 2.0210 0 -648.5895834 3.172E-9 1.941E-5 3.0805046,4.8669811,-7.9474857,-11.2956194,1.9784026,-1.245603 C01 [X(C10H14N2O2)] 1.0777088 1.3715727 -0.1381587 @ 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-0.000001912 0.000002055 -0.000001363 -0.000010091 180.11919999999992 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000106200 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27007.inp" -scrdir="/scratch/" chk=000106200-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000106200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000120 0.000040 0.014045 0.005049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.412807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.5322441647 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.711184 0.000000 2.656776 6.755247 0.000000 5.658543 2.350784 4.899575 0.000000 2.383987 5.418932 1.390228 3.740260 0.000000 4.232803 3.001983 3.763363 1.430405 2.468554 0.000000 1.415679 5.352840 2.425391 4.250262 1.436324 2.821613 0.000000 3.686752 4.398353 2.473282 2.426355 1.414804 1.423736 2.445273 0.000000 3.788822 2.923672 4.255330 2.499254 2.866312 1.412923 2.454556 2.462926 0.000000 2.509129 4.293988 3.714903 3.772843 2.467054 2.436963 1.402087 2.819394 1.418000 0.000000 4.105014 7.366097 1.455296 5.229401 2.508226 4.404313 3.795099 2.981284 5.237651 4.972728 0.000000 6.685336 1.268289 6.232479 1.392883 5.000896 2.547444 5.273400 3.768719 3.077447 4.489958 6.620774 0.000000 1.460976 7.171595 4.117101 6.554276 3.726988 5.137009 2.454203 4.896631 4.324957 2.907346 5.562531 7.388270 0.000000 8.077301 2.443459 7.301460 2.460455 6.194941 3.852766 6.662032 4.844744 4.583277 5.984051 7.440235 1.529974 8.864870 0.000000 4.556422 4.891833 2.731281 2.626423 2.173790 2.186505 3.442684 1.096473 3.452247 3.915849 2.657286 4.015455 5.860609 4.784894 0.000000 4.693817 2.211274 5.345262 2.746434 3.956183 2.171552 3.446445 3.447990 1.089938 2.192612 6.304935 2.791929 4.995232 4.311762 4.347766 0.000000 2.793775 4.719529 4.596064 4.658469 3.461796 3.422267 2.172459 3.913802 2.165903 1.094453 5.934741 5.164094 2.601918 6.691029 5.010234 2.508261 0.000000 2.193501 7.455062 1.018660 5.761442 2.052717 4.521267 2.540261 3.354801 4.762559 3.938324 2.157138 7.048815 3.579394 8.198319 3.734002 5.834769 4.639205 0.000000 6.100604 3.222787 4.882798 1.021867 3.934560 2.080428 4.739903 2.521514 3.374613 4.517388 4.920380 2.057551 7.147473 2.522475 2.270205 3.748327 5.485470 5.832496 0.000000 4.672469 7.220352 2.136642 5.020430 2.865606 4.369383 4.202127 3.005123 5.334211 5.247071 1.110602 6.393941 6.111091 7.098897 2.482687 6.357187 6.248702 2.901796 4.609183 0.000000 4.671310 7.219953 2.136722 5.021819 2.865382 4.369757 4.200922 3.006103 5.333324 5.245579 1.110650 6.394637 6.112559 7.100483 2.484921 6.356050 6.246924 2.901111 4.612426 1.793557 0.000000 4.514117 8.451736 2.096517 6.331479 3.396934 5.473903 4.517903 4.056374 6.222386 5.804821 1.102474 7.722473 5.919376 8.532784 3.754770 7.303565 6.690157 2.340310 6.010926 1.787650 1.787734 0.000000 8.668913 2.749522 7.984466 3.189365 6.861463 4.510169 7.262684 5.542394 5.117683 6.515232 8.143785 2.156601 9.394264 1.103758 5.510877 4.736267 7.152454 8.864535 3.299384 7.699297 7.904711 9.231329 0.000000 8.668946 2.750344 7.982794 3.188802 6.860281 4.509552 7.262398 5.540936 5.117906 6.515483 8.140824 2.156741 9.396926 1.103803 5.508441 4.737036 7.153337 8.863177 3.298966 7.900065 7.697042 9.228398 1.776336 0.000000 8.191762 3.369970 7.058375 2.575671 6.104615 3.995827 6.797101 4.696919 4.999886 6.333302 6.985362 2.224269 9.129142 1.104435 4.389743 4.950313 7.162351 8.014626 2.182785 6.578308 6.581193 8.049715 1.794972 1.794898 0.000000 2.128154 6.961745 4.647224 6.559097 4.099478 5.188092 2.771562 5.128181 4.243474 2.888818 6.081210 7.281005 1.107490 8.775168 6.132182 4.783615 2.389486 4.209225 7.222611 6.705837 6.461502 6.505403 9.357160 9.187474 9.113543 0.000000 2.127848 6.958877 4.639927 6.552131 4.092795 5.182072 2.768665 5.120562 4.241085 2.889195 6.073203 7.275548 1.107526 8.768431 6.123525 4.783037 2.396066 4.203333 7.213733 6.451149 6.699748 6.497631 9.177725 9.354566 9.105082 1.808318 0.000000 2.050887 8.261484 4.514534 7.547235 4.434315 6.119271 3.338695 5.721770 5.393935 3.981061 5.893236 8.439881 1.100315 9.898964 6.607237 6.092477 3.696093 3.767419 8.078449 6.506784 6.508657 6.053280 10.439783 10.442532 10.113906 1.805735 1.805800 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,11,13,9,10,8,12,6,5,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s5s6;s6;s7s9;s3;s2s4;s1;s12;s8;s9;s10;s3;s4;s11;s11;s11;s14;s14;s14;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1515138 0.3604638 0.2759846 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= 6328 NPrTT= 32214 LenC2= 5763 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.31D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.302530429122 -648.226593979360 0.075936449762 -648.473962132224 -0.247368152864 -648.517893947114 -0.043931814890 -648.580958737448 -0.063064790334 -648.588379221693 -0.007420484245 -648.589511414507 -0.001132192814 -648.589603861674 -0.000092447166 -648.589612201058 -0.000008339384 -648.589641282808 -0.000029081750 -648.589641439762 -0.000000156954 -648.589641495367 -0.000000055604 -648.589641535896 -0.000000040529 -648.589641553662 -0.000000017767 -648.589641554938 -0.000000001276 -648.589641554952 -0.000000000015 -648.589641554968 -0.000000000016 -648.589641554973 -0.000000000005 -648.589641555 18 6.454459851218e+02 -3.238424078349e+03 1.081856207508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 2818572288 MDV= 2717696073 LenX= 2717696073 LenY= 2717667408 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191930. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 4.58D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.51D+02 2.21D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.25D-01 7.55D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.58D-04 1.47D-03. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.72D-08 2.05D-05. 8 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.29D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 7.00D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.450 2.960 148.072 0.002 0.068 69.002 359.629 30.076 289.543 -0.011 0.265 104.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT849.200S Fri Aug 4 00:44:16 2017 -18.79082 -18.72506 -14.03479 -14.00531 -9.99813 -9.94999 -9.94862 -9.94162 -9.93932 -9.92897 -9.90027 -9.89578 -9.89483 -9.88044 -0.96393 -0.93886 -0.85381 -0.84684 -0.75490 -0.69183 -0.67222 -0.66054 -0.63055 -0.61489 -0.56346 -0.54166 -0.51025 -0.49623 -0.46777 -0.44431 -0.43158 -0.41084 -0.40577 -0.40003 -0.39739 -0.39133 -0.39058 -0.36560 -0.36156 -0.34848 -0.34540 -0.34336 -0.33291 -0.32213 -0.31228 -0.28297 -0.27841 -0.25551 -0.23157 -0.19344 -0.18364 -0.15153 -0.03403 -0.01355 0.01955 0.03457 0.05402 0.08592 0.09026 0.09324 0.10511 0.11408 0.12690 0.13165 0.13630 0.14372 0.15277 0.16634 0.16966 0.17148 0.17772 0.18112 0.19044 0.19807 0.20785 0.21548 0.23154 0.23835 0.23979 0.25273 0.26600 0.27158 0.28037 0.28621 0.29081 0.29789 0.30635 0.31698 0.32583 0.32721 0.33763 0.34273 0.35592 0.36728 0.38260 0.38618 0.39347 0.41308 0.42639 0.42913 0.43491 0.44457 0.45230 0.45673 0.48872 0.50793 0.51174 0.53049 0.53628 0.54975 0.56192 0.59330 0.63097 0.63119 0.65654 0.68237 0.69934 0.70045 0.72109 0.78114 0.78867 0.81219 0.81437 0.81651 0.83134 0.85693 0.87704 0.92308 0.94914 0.96077 0.96573 0.98104 1.01338 1.04536 1.04653 1.04944 1.05938 1.06556 1.08182 1.09674 1.11430 1.12877 1.15974 1.18639 1.19216 1.24010 1.30646 1.32995 1.38028 1.40251 1.47807 1.53971 1.69409 1.80278 22.28693 22.42116 22.51568 22.54404 22.57969 22.60930 22.61586 22.68263 22.73055 22.79832 31.49996 31.54219 41.55566 41.56392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.308573 -0.261768 -0.415381 -0.455679 0.341163 0.549421 0.163302 -0.619968 -0.415796 -0.302754 -0.638465 0.210253 -0.530320 -0.785129 0.226505 0.305087 0.235255 0.331605 0.295956 0.223518 0.223584 0.224161 0.255207 0.255213 0.209264 0.223661 0.223844 0.236833 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 O O N N C C C C C C C C C C -0.308573 -0.261768 -0.083776 -0.159723 0.341163 0.549421 0.163302 -0.393463 -0.110708 -0.067499 0.032798 0.210253 0.154018 -0.065445 0.00000 1.04080631e+00 1.40657333e+00 8.81916256e-03 2.06450139e+02 2.95979238e+00 1.48072478e+02 2.22200460e-03 6.78018495e-02 6.90020272e+01 0.0006 0.0007 0.0010 5.4590 11.1128 12.8086 51.5726 55.4280 65.4882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.5692 55.4126 65.4624 92.5681 114.6566 122.5004 154.9340 165.4246 181.5109 229.2268 242.5677 257.8031 291.8388 355.1377 377.5928 388.5256 439.4584 465.1619 469.0560 541.6331 581.6477 585.7252 619.6948 621.1978 650.0832 722.6044 740.4649 776.5111 812.4240 838.9430 893.0560 938.7398 967.8713 994.1352 1004.7419 1038.5964 1073.1784 1116.1469 1127.1146 1128.0992 1151.8156 1171.0487 1197.6743 1206.2697 1246.5678 1271.7602 1323.5312 1385.9636 1391.1737 1418.6113 1438.0787 1448.5319 1451.4682 1464.2592 1465.1296 1467.1427 1470.0755 1479.1216 1502.0276 1513.9436 1544.2909 1610.6767 1620.9019 1631.5311 2931.0076 2959.1189 2988.1544 2993.0319 3045.8013 3090.7215 3094.0899 3096.6411 3120.0202 3126.9482 3153.9611 3205.5342 3537.7873 3588.7132 1.5540 5.0764 1.7995 3.1606 3.2275 3.9213 1.6259 3.3585 1.6813 4.2024 1.2453 3.0077 5.0554 4.3433 3.6745 5.0537 1.7200 1.4600 4.8142 4.4439 4.1159 3.3036 1.5905 5.5381 2.2246 2.4138 4.8949 5.1645 1.4660 1.8988 4.5245 1.3227 3.0530 4.9869 1.9414 1.6190 3.0855 1.2598 1.2797 1.5056 1.4447 1.7981 2.8275 2.3368 1.6522 1.6792 2.2317 1.9903 1.8651 2.0354 1.3294 1.0452 1.3195 1.0499 1.0415 1.6541 1.1224 1.1061 1.0810 2.5417 3.0742 6.5363 4.5813 6.3148 1.0385 1.0326 1.1005 1.0361 1.1039 1.0946 1.1002 1.0980 1.0997 1.0904 1.0898 1.0944 1.0764 1.0773 0.0024 0.0092 0.0045 0.0160 0.0250 0.0347 0.0230 0.0541 0.0326 0.1301 0.0432 0.1178 0.2537 0.3228 0.3087 0.4495 0.1957 0.1861 0.6241 0.7681 0.8204 0.6678 0.3599 1.2591 0.5539 0.7426 1.5813 1.8348 0.5701 0.7874 2.1261 0.6868 1.6850 2.9038 1.1547 1.0289 2.0937 0.9247 0.9578 1.1289 1.1292 1.4528 2.3896 2.0034 1.5127 1.6001 2.3033 2.2525 2.1267 2.4134 1.6198 1.2922 1.6379 1.3262 1.3173 2.0977 1.4292 1.4258 1.4369 3.4323 4.3196 9.9908 7.0917 9.9038 5.2562 5.3275 5.7896 5.4687 6.0339 6.1606 6.2058 6.2036 6.3072 6.2817 6.3873 6.6258 7.9374 8.1742 1.7614 8.8674 4.4169 9.2282 2.0356 4.7230 0.0154 5.5579 0.0848 1.3187 0.0433 1.0459 0.2300 1.6491 2.3954 1.2269 57.7764 55.7569 14.7349 7.0013 19.0217 10.9787 52.0931 0.5904 6.2024 4.1468 13.1850 0.3424 17.4125 94.8614 5.3200 6.2795 6.0274 36.1348 23.9017 14.5157 7.6882 0.1270 2.0091 51.1676 0.9673 41.8633 169.0524 17.7770 49.0551 60.2817 6.3746 234.3294 43.5732 55.6435 19.4756 14.6145 16.1580 10.7356 14.1613 28.1178 18.5049 11.1323 98.3221 426.7287 47.2520 65.1370 186.0987 181.2838 110.0073 73.4781 61.8435 18.4297 49.2380 27.6153 22.5974 9.0911 26.4919 17.4156 13.4488 7.9287 9.3363 67.4163 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 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