Gaussian 09 GINC-KIMIK2132 CBGUSER 000037868 EM64L-G09RevD.01 6-May-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:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3197.inp" -scrdir="/scratch/" chk=000037868.chk nprocshared=8 mem=31GB #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 000037868 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 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 12 13 13 4 5 19 13 23 6 15 16 7 8 9 17 10 18 11 20 11 21 22 14 24 25 26 27 28 1.432 1.3667 1.2273 1.384 1.4565 1.0199 1.378 1.0149 1.5056 1.0983 1.0987 1.3879 1.388 1.3949 1.0864 1.3949 1.0864 1.3947 1.0861 1.3949 1.0861 1.0861 1.5138 1.0957 1.0958 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 13 3 3 3 6 6 15 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 14 14 24 1 1 2 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 19 19 13 23 23 6 15 16 15 16 16 7 8 8 9 17 17 10 18 18 11 20 20 11 21 21 10 22 22 14 24 25 24 25 25 2 4 4 26 27 28 27 28 28 115.8473 110.2382 106.4618 109.6072 119.3843 118.9212 121.6867 111.8714 110.132 110.6785 109.0611 108.9843 105.9234 119.5119 119.496 120.9921 119.5088 121.0933 119.3979 119.5002 121.0919 119.4078 119.9951 120.0072 119.9977 119.9966 120.0008 120.0025 120.0072 120.0007 119.9921 109.0123 109.4532 109.4428 109.749 109.7433 109.4258 124.5141 109.6528 125.833 110.9581 110.6077 110.6083 108.8434 108.842 106.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 13 12 12 5 5 19 19 4 4 4 19 19 19 3 3 23 23 3 3 15 15 16 16 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 4 4 4 4 5 5 5 5 5 5 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 24 25 2 4 13 23 13 23 6 15 16 6 15 16 1 2 1 2 7 8 7 8 7 8 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 26 27 28 26 27 28 26 27 28 -179.9982 -59.9495 59.9664 -0.0121 -179.9944 -121.3067 59.691 119.885 -59.1173 -177.2082 61.3281 -55.4598 -60.3394 178.1969 61.409 179.9848 0.0028 -1.0415 178.9765 -90.0118 90.0064 32.0675 -147.9142 147.2707 -32.711 -179.9785 0.125 0.0029 -179.8936 179.983 -0.1306 0.0015 179.888 -0.006 -179.9757 179.8923 -0.0774 -0.0028 179.9677 -179.8912 0.0793 0.0047 -179.9775 179.9744 -0.0078 -0.0003 179.982 -179.9708 0.0114 -179.9971 -59.0974 59.1045 60.137 -178.9633 -60.7614 -60.1474 60.7524 178.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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= 5494 LenP2D= 18167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.00D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00237 0.00520 0.00587 0.01404 0.01595 0.01682 0.01691 0.01996 0.02132 0.02147 0.02158 0.02160 0.02160 0.02173 0.02198 0.02231 0.02295 0.05246 0.05469 0.05556 0.05732 0.05819 0.06787 0.08473 0.09488 0.11108 0.13148 0.13591 0.14161 0.15477 0.15972 0.15998 0.16000 0.16001 0.16003 0.16005 0.16054 0.16161 0.21330 0.21982 0.21992 0.22183 0.22402 0.23247 0.23641 0.24170 0.25063 0.26437 0.26974 0.30962 0.32044 0.33817 0.33895 0.34160 0.34214 0.34235 0.34289 0.34419 0.35113 0.35248 0.35266 0.35267 0.35274 0.36005 0.39144 0.42399 0.42983 0.44346 0.45211 0.46178 0.46612 0.46662 0.47452 0.48965 0.50606 0.53409 0.96095 RFO step: Lambda=-6.15212584D-08. 1 2 3 0.00216956 0.00000236 0.00000000 0.00000084 0.00000008 0.00000008 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 D54 D55 D56 D57 D58 2.81331 2.67097 2.36305 2.63670 2.79332 1.93656 2.62984 1.94194 2.88005 2.09219 2.10992 2.68192 2.67604 2.66793 2.07078 2.67335 2.07393 2.67565 2.07109 2.67107 2.07105 2.07105 2.88342 2.08878 2.08867 2.08878 2.08549 2.08544 2.00527 2.04866 1.99152 2.02671 2.10399 2.13065 2.04340 1.92502 1.85890 1.97706 1.92078 1.91304 1.86717 2.09326 2.10883 2.08089 2.09884 2.07088 2.11343 2.10375 2.08824 2.09119 2.09951 2.09050 2.09317 2.09453 2.09308 2.09556 2.08879 2.09755 2.09684 1.86230 1.89553 1.89629 1.96075 1.96133 1.88582 2.17841 1.87144 2.23333 1.91564 1.93621 1.93622 1.89110 1.89105 1.89241 3.13199 -1.03380 1.01348 -0.01224 3.12678 -1.85100 1.17848 1.97478 -1.27892 2.90525 0.82135 -1.22642 -0.93417 -3.01808 1.21734 3.09327 -0.05101 0.05834 -3.08594 -0.81387 2.34951 1.23209 -1.88772 -3.00221 0.16117 -3.11263 0.03709 0.00752 -3.12594 3.10836 -0.03106 -0.01160 3.13217 0.00056 3.13930 3.13382 -0.01063 0.00758 -3.13899 -3.13619 0.00043 -0.00466 3.14046 3.13979 0.00173 0.00062 3.13868 -3.13599 0.00207 3.14132 -1.05251 1.05203 1.06592 -3.12791 -1.02338 -1.06520 1.02415 3.12869 -0.00008 -0.00011 0.00010 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00026 -0.00026 0.00009 -0.00022 -0.00033 -0.00012 0.00013 -0.00002 0.00003 0.00002 0.00003 0.00007 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00007 0.00004 0.00002 0.00000 0.00000 0.00000 0.00026 0.00055 0.00061 0.00063 0.00002 -0.00001 0.00003 -0.00002 0.00015 0.00009 -0.00016 0.00000 -0.00006 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00009 0.00011 -0.00011 -0.00006 -0.00011 0.00002 0.00015 -0.00017 -0.00005 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00192 -0.00194 -0.00196 0.00028 0.00035 0.00183 0.00226 -0.00085 -0.00042 -0.00142 -0.00131 -0.00137 0.00130 0.00142 0.00135 0.00033 0.00041 -0.00008 0.00000 -0.00130 -0.00139 -0.00123 -0.00132 -0.00140 -0.00149 -0.00004 -0.00027 0.00006 -0.00018 0.00003 0.00015 -0.00006 0.00006 -0.00007 -0.00006 0.00017 0.00018 0.00008 0.00011 -0.00005 -0.00002 0.00009 -0.00006 0.00008 -0.00006 -0.00009 0.00005 -0.00012 0.00002 -0.00019 -0.00018 -0.00017 -0.00030 -0.00030 -0.00028 -0.00003 -0.00002 -0.00001 -0.00006 -0.00010 0.00005 -0.00012 0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00023 0.00010 0.00022 -0.00004 0.00006 -0.00005 0.00007 -0.00012 -0.00002 0.00007 -0.00003 0.00002 0.00003 0.00001 -0.00005 0.00001 -0.00004 0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00006 -0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00039 -0.00040 -0.00046 -0.00006 -0.00021 0.00040 0.00004 -0.00044 -0.00079 -0.00049 -0.00054 -0.00048 0.00032 0.00027 0.00033 -0.00015 -0.00031 0.00018 0.00002 0.00025 0.00027 0.00019 0.00021 0.00024 0.00026 -0.00011 0.00011 -0.00013 0.00008 0.00015 -0.00001 0.00017 0.00002 0.00009 0.00011 -0.00013 -0.00011 -0.00017 -0.00017 -0.00001 -0.00002 -0.00008 0.00008 -0.00010 0.00006 0.00012 -0.00004 0.00013 -0.00003 -0.00012 -0.00015 -0.00009 -0.00006 -0.00009 -0.00003 -0.00006 -0.00009 -0.00003 -0.00031 -0.00036 0.00014 -0.00033 -0.00031 -0.00015 0.00010 0.00000 0.00008 0.00002 0.00001 0.00007 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00023 0.00077 0.00071 0.00085 -0.00002 0.00005 -0.00002 0.00005 0.00003 0.00007 -0.00009 -0.00003 -0.00004 -0.00003 0.00007 -0.00004 0.00002 -0.00006 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00010 0.00004 0.00013 -0.00010 0.00000 -0.00015 0.00005 0.00015 -0.00020 -0.00008 -0.00002 0.00001 0.00003 0.00000 0.00006 -0.00230 -0.00234 -0.00243 0.00022 0.00014 0.00223 0.00230 -0.00129 -0.00121 -0.00191 -0.00184 -0.00185 0.00163 0.00169 0.00168 0.00018 0.00009 0.00010 0.00002 -0.00105 -0.00112 -0.00104 -0.00111 -0.00116 -0.00123 -0.00015 -0.00017 -0.00008 -0.00010 0.00018 0.00015 0.00011 0.00008 0.00002 0.00005 0.00004 0.00007 -0.00009 -0.00007 -0.00006 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00030 -0.00033 -0.00026 -0.00036 -0.00039 -0.00031 -0.00009 -0.00011 -0.00004 2.81300 2.67061 2.36318 2.63637 2.79301 1.93640 2.62993 1.94194 2.88013 2.09221 2.10993 2.68199 2.67604 2.66790 2.07080 2.67338 2.07394 2.67569 2.07109 2.67105 2.07106 2.07105 2.88347 2.08883 2.08870 2.08878 2.08548 2.08544 2.00550 2.04943 1.99223 2.02757 2.10397 2.13069 2.04338 1.92507 1.85893 1.97713 1.92069 1.91301 1.86713 2.09322 2.10890 2.08086 2.09886 2.07083 2.11347 2.10378 2.08821 2.09119 2.09952 2.09050 2.09317 2.09453 2.09307 2.09557 2.08878 2.09756 2.09684 1.86239 1.89557 1.89642 1.96065 1.96133 1.88567 2.17846 1.87159 2.23313 1.91556 1.93619 1.93623 1.89113 1.89105 1.89248 3.12969 -1.03614 1.01105 -0.01201 3.12692 -1.84878 1.18079 1.97349 -1.28013 2.90335 0.81951 -1.22827 -0.93255 -3.01639 1.21902 3.09344 -0.05092 0.05844 -3.08592 -0.81492 2.34839 1.23105 -1.88883 -3.00337 0.15994 -3.11278 0.03693 0.00745 -3.12604 3.10854 -0.03091 -0.01149 3.13224 0.00058 3.13934 3.13386 -0.01056 0.00749 -3.13905 -3.13625 0.00039 -0.00466 3.14048 3.13977 0.00172 0.00064 3.13869 -3.13599 0.00206 3.14102 -1.05284 1.05177 1.06556 -3.12830 -1.02369 -1.06529 1.02404 3.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.006492 0.002170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.713791e-08 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 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 12 13 13 4 5 19 13 23 6 15 16 7 8 9 17 10 18 11 20 11 21 22 14 24 25 26 27 28 1.4887 1.4134 1.2505 1.3953 1.4782 1.0248 1.3916 1.0276 1.5241 1.1071 1.1165 1.4192 1.4161 1.4118 1.0958 1.4147 1.0975 1.4159 1.096 1.4135 1.096 1.096 1.5258 1.1053 1.1053 1.1053 1.1036 1.1036 -DE/DX = -0.0001|-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 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 12 4 4 5 3 3 13 3 3 3 6 6 15 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 14 14 24 1 1 2 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 19 19 13 23 23 6 15 16 15 16 16 7 8 8 9 17 17 10 18 18 11 20 20 11 21 21 10 22 22 14 24 25 24 25 25 2 4 4 26 27 28 27 28 28 114.8934 117.3794 114.106 116.1221 120.5498 122.077 117.078 110.2957 106.5072 113.2773 110.0524 109.6092 106.9811 119.9349 120.8271 119.2264 120.2549 118.6529 121.0906 120.536 119.6473 119.8165 120.2932 119.7766 119.93 120.0078 119.9249 120.0666 119.6786 120.181 120.1401 106.7017 108.6058 108.6493 112.3424 112.3759 108.0495 124.8137 107.2257 127.9604 109.7581 110.9368 110.9372 108.352 108.3491 108.4273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 13 13 13 12 12 5 5 19 19 4 4 4 19 19 19 3 3 23 23 3 3 15 15 16 16 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 13 13 4 4 4 4 5 5 5 5 5 5 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 24 25 2 4 13 23 13 23 6 15 16 6 15 16 1 2 1 2 7 8 7 8 7 8 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 26 27 28 26 27 28 26 27 179.45 -59.2323 58.0683 -0.701 179.1512 -106.0547 67.5221 113.1467 -73.2765 166.4588 47.0599 -70.2686 -53.5242 -172.9231 69.7484 177.2312 -2.9227 3.3426 -176.8113 -46.6314 134.617 70.5933 -108.1583 -172.0142 9.2342 -178.3406 2.1253 0.431 -179.1031 178.0957 -1.7798 -0.6647 179.4598 0.0321 179.8684 179.5547 -0.609 0.4343 -179.8506 -179.6904 0.0246 -0.2673 179.9352 179.8968 0.0992 0.0354 179.833 -179.6793 0.1183 179.9844 -60.3045 60.2766 61.0727 -179.2163 -58.6351 -61.0316 58.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296765 0.000000 3.542507 2.783569 0.000000 2.243564 2.320616 1.384018 0.000000 4.413690 3.836018 1.456534 2.330595 0.000000 5.812287 4.861793 2.453993 3.673384 1.505574 0.000000 6.449037 5.098505 3.278671 4.501542 2.500349 1.387910 0.000000 6.698824 5.940900 3.278451 4.467211 2.500190 1.387960 2.415900 0.000000 7.797144 6.341644 4.507526 5.804094 3.782181 2.403997 1.394897 2.789768 0.000000 8.004949 7.036722 4.507310 5.777470 3.782039 2.403955 2.789624 1.394918 2.415926 0.000000 8.487496 7.209340 5.009938 6.343769 4.281334 2.775759 2.415788 2.416000 1.394684 1.394885 0.000000 1.432040 2.700766 4.747271 3.565739 5.653429 6.996900 7.460126 7.975283 8.795160 9.236130 9.600953 0.000000 1.366734 1.227312 2.384504 1.377975 3.404208 4.677347 5.218549 5.637126 6.536111 6.874897 7.261823 2.371770 0.000000 2.398874 4.190605 5.940588 4.631662 6.750081 8.176302 8.749673 9.076897 10.111143 10.395585 10.862217 1.513759 3.665728 0.000000 4.306501 3.698322 2.104498 2.610767 1.098290 2.133781 2.627438 3.339529 3.994602 4.495081 4.754654 5.413538 3.364815 6.509374 0.000000 4.580300 4.526253 2.111578 2.574260 1.098676 2.133086 3.336913 2.628817 4.492727 3.995007 4.753537 5.928063 3.829991 6.831451 1.753691 0.000000 6.096309 4.595214 3.361263 4.411154 2.717310 2.159624 1.086410 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2.158169 3.951307 1.095117 6.333983 6.637630 8.281455 8.840756 6.625971 10.723982 11.160403 11.961096 4.582087 3.062386 2.496276 1.780117 0.000000 2.656133 4.618602 6.074140 4.738052 6.969266 8.391847 9.097256 9.156487 10.438458 10.490098 11.072458 2.158098 3.951301 1.095014 6.889396 6.951315 8.747599 8.857074 6.397070 11.088268 11.174599 12.132883 4.576218 2.496318 3.062346 1.780017 1.759038 0.000000 2.7687371 0.2153077 0.2060108 -9.94471 -9.92622 -9.91128 -9.90507 -9.90462 -9.90354 -9.90281 -9.90082 -9.88602 -1.02339 -0.94176 -0.92033 -0.79610 -0.76728 -0.70664 -0.68532 -0.68311 -0.61869 -0.57894 -0.55438 -0.53848 -0.53307 -0.51120 -0.48239 -0.46435 -0.44428 -0.43379 -0.41849 -0.40627 -0.38529 -0.38124 -0.37492 -0.36976 -0.35283 -0.35098 -0.34701 -0.33005 -0.31506 -0.30493 -0.30130 -0.29379 -0.24234 -0.23246 -0.23108 -0.21886 -0.21615 -0.20208 -0.03773 -0.03732 0.01207 0.05680 0.06868 0.09168 0.09698 0.10079 0.10682 0.11558 0.11729 0.13235 0.14172 0.15045 0.16046 0.16427 0.16653 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2.446321 0.000000 8.445240 6.846351 5.081207 6.437649 4.364804 2.841086 2.452470 2.449340 1.415892 1.413468 0.000000 1.488742 2.772983 4.849763 3.632272 5.747131 6.957788 7.016320 8.255956 8.341078 9.410919 9.451123 0.000000 1.413416 1.250470 2.420212 1.391649 3.430910 4.580949 4.703076 5.888812 6.066846 7.029799 7.107963 2.446539 0.000000 2.418718 4.265519 6.003805 4.665175 6.844681 8.175697 8.382999 9.398079 9.741483 10.630810 10.787173 1.525840 3.726729 0.000000 4.221227 3.524447 2.083439 2.606971 1.107139 2.169243 2.926799 3.203456 4.228118 4.427025 4.841112 5.325574 3.232730 6.424316 0.000000 4.890054 4.678120 2.176238 2.878887 1.116523 2.170605 3.460800 2.635875 4.623451 4.047557 4.861149 6.248584 4.058515 7.163502 1.787297 0.000000 5.367149 3.460961 2.672832 3.745226 2.729236 2.169421 1.095810 3.431819 2.189016 3.923584 3.451945 6.174961 3.964139 7.602945 2.917177 3.799965 0.000000 7.178723 6.526003 3.967553 5.066578 2.763090 2.178837 3.440780 1.097478 3.919502 2.179385 3.442401 8.481902 6.178005 9.492264 3.409378 2.375958 4.336222 0.000000 4.191595 3.516321 1.024781 2.040825 2.137528 2.714385 3.115759 3.734465 4.311380 4.783364 5.023168 5.463389 3.090154 6.580651 2.991182 2.620099 2.963374 4.053717 0.000000 7.880931 5.864322 4.967479 6.192601 4.722413 3.446033 2.175131 3.918004 1.095972 3.439818 2.180459 8.623845 6.472529 10.084173 5.011404 5.591071 2.522009 5.015469 4.966027 0.000000 9.204300 8.060313 5.762898 7.063811 4.734985 3.448784 3.923864 2.179292 3.441105 1.095953 2.179728 10.396052 8.016899 11.568675 5.306584 4.728960 5.019495 2.507101 5.679440 4.347610 0.000000 9.493335 7.807018 6.144195 7.505294 5.460710 3.937036 3.445356 3.443374 2.183137 2.180515 1.095951 10.460103 8.138082 11.822608 5.913907 5.936802 4.359829 4.348400 6.036535 2.513691 2.512842 0.000000 2.320068 3.243496 2.127379 1.027632 2.911304 4.329797 5.011830 5.318625 6.392518 6.640252 7.101292 3.807373 2.072364 4.531709 3.089233 2.949638 4.677367 5.263527 2.594605 7.071810 7.463577 8.183198 0.000000 2.118528 2.725311 5.050324 3.955617 6.127794 7.202933 7.085807 8.552719 8.343605 9.623994 9.534329 1.105334 2.702381 2.198230 5.820728 6.732499 6.158901 8.879613 5.524037 8.514072 10.645524 10.500636 4.278485 0.000000 2.119043 2.701751 5.031235 3.960191 5.727247 6.861730 6.845550 8.171815 8.130971 9.277789 9.262428 1.105275 2.694402 2.198600 5.123763 6.311389 5.987101 8.448610 5.777964 8.372978 10.273889 10.248442 4.268981 1.788981 0.000000 3.390969 4.903325 6.943833 5.647945 7.786279 9.064268 9.167173 10.325052 10.490406 11.518978 11.596207 2.165695 4.582736 1.105333 7.305484 8.169201 8.323794 10.469492 7.529288 10.752806 12.481987 12.607818 5.595845 2.545472 2.545673 0.000000 2.674473 4.683817 6.116837 4.769666 6.755862 8.160784 8.515465 9.300210 9.899239 10.584825 10.856090 2.179346 4.008336 1.103593 6.253210 6.952744 7.827856 9.293175 6.779651 10.329846 11.472219 11.913665 4.493259 3.113250 2.547907 1.791038 0.000000 2.674236 4.697193 6.132553 4.765951 7.098887 8.449842 8.709731 9.636851 10.074515 10.889705 11.088979 2.179332 4.013650 1.103566 6.836411 7.337566 7.959875 9.687041 6.564413 10.444311 11.806398 12.131245 4.502571 2.547156 3.113468 1.790984 1.790453 0.000000 2.5328849 0.2198346 0.2069610 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= 162 162 162 162 162 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 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= 5499 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.236709719614 -648.178845824409 0.057863895205 -648.440051904165 -0.261206079757 -648.447050942414 -0.006999038249 -648.507491320466 -0.060440378052 -648.539782996549 -0.032291676082 -648.540441923304 -0.000658926756 -648.540499800416 -0.000057877112 -648.540508015722 -0.000008215306 -648.540541384248 -0.000033368525 -648.540541215214 0.000000169033 -648.540541586524 -0.000000371310 -648.540541613084 -0.000000026560 -648.540541627665 -0.000000014581 -648.540541628262 -0.000000000596 -648.540541628297 -0.000000000035 -648.540541628288 0.000000000009 -648.540541628 17 6.463955318761e+02 -3.180419199154e+03 1.052167206522e+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= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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. 1.15685134e-01 1.25621635e+00 4.20878930e-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 -0.003997051 0.032048387 0.010658011 0.002513806 -0.036873446 -0.011494906 0.007179220 -0.002270180 -0.009822534 -0.017610201 0.002718402 0.000411494 0.013024637 -0.003420642 0.017321088 -0.026506408 0.005761983 0.005640069 0.003480316 -0.014802543 0.002328929 0.007233803 0.010451441 -0.004949908 0.003381952 -0.012177104 0.001600047 0.008470192 0.009383083 -0.005354313 0.012572988 -0.001932760 -0.003047286 -0.021593024 -0.013489934 -0.000780289 0.013603286 0.012845337 0.002137231 0.002461795 0.009527291 0.002624154 -0.005091072 -0.004148573 -0.000587247 -0.000037778 0.012558962 0.005638769 -0.005838132 -0.002764481 0.001568937 -0.003723215 0.006594367 0.000632624 0.010364729 -0.001887278 -0.014161565 0.002382827 -0.006094247 0.000812861 0.004394685 0.004655356 -0.002183677 0.006491612 -0.001317517 -0.001334901 -0.009514919 0.007537022 0.005966313 0.001487072 -0.005831824 -0.005501278 0.002390141 -0.007653688 0.000565699 -0.004681964 -0.004469358 -0.000674666 -0.000548302 0.000749720 0.006600789 -0.002290996 0.004302224 -0.004614445 0.036873446 0.009545353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.558018647578 -648.558037066216 -0.000018418637 -648.558036733917 0.000000332299 -648.558037220075 -0.000000486158 -648.558037250870 -0.000000030795 -648.558037261134 -0.000000010263 -648.558037261651 -0.000000000518 -648.558037261657 -0.000000000006 -648.558037261657 0.000000000000 -648.558037262 9 6.453854290097e+02 -3.163864086989e+03 1.044686218052e+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= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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. (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 -18.791197 -18.739373 -14.050581 -14.024274 -10.036615 -9.950631 -9.934279 -9.914109 -9.905666 -9.905288 -9.904467 -9.903114 -9.898054 -9.892460 -0.999572 -0.921455 -0.906768 -0.782006 -0.756901 -0.697890 -0.678024 -0.670764 -0.614288 -0.571218 -0.544017 -0.529701 -0.526529 -0.509067 -0.472467 -0.455683 -0.437017 -0.425977 -0.406860 -0.395945 -0.384281 -0.370797 -0.369223 -0.364172 -0.359799 -0.352936 -0.345512 -0.317586 -0.315830 -0.301336 -0.299548 -0.296141 -0.241773 -0.227158 -0.223981 -0.220876 -0.219639 -0.192577 -0.038742 -0.035781 -0.001055 0.048578 0.066498 0.086117 0.094476 0.096220 0.103795 0.108405 0.111939 0.133507 0.136088 0.146592 0.149032 0.164383 0.166053 0.166689 0.171278 0.175725 0.180190 0.186189 0.193530 0.199141 0.225651 0.239275 0.243738 0.257462 0.267864 0.270941 0.273664 0.279047 0.280525 0.296347 0.306501 0.307416 0.328650 0.341071 0.347683 0.353007 0.359254 0.362869 0.367196 0.376411 0.381933 0.393191 0.410809 0.413265 0.421297 0.423931 0.437374 0.451060 0.466415 0.479810 0.495877 0.505194 0.517435 0.557236 0.565787 0.592678 0.607043 0.615841 0.623940 0.637907 0.656795 0.687727 0.714843 0.761969 0.768579 0.779681 0.792615 0.803938 0.814559 0.831611 0.868278 0.878541 0.907528 0.910244 0.933016 0.947268 0.949352 0.968748 1.008462 1.019626 1.036917 1.055035 1.066747 1.078613 1.084301 1.100462 1.125802 1.137364 1.174840 1.239713 1.270014 1.315187 1.321344 1.390761 1.459717 1.488037 1.667888 1.707847 22.307476 22.359482 22.492609 22.531939 22.556899 22.612273 22.620950 22.656973 22.680574 22.777987 31.431618 31.483569 41.516449 41.540478 29.116504 29.117596 22.047320 22.049941 15.959626 15.960136 15.957882 15.955593 15.955807 15.955365 15.956346 15.955998 15.954717 15.956626 2.392884 2.549871 2.324277 1.588753 1.768301 1.554757 1.673580 1.615793 1.616215 1.638331 1.439422 1.608930 1.507109 1.501144 1.474675 1.327073 1.291789 1.140542 1.324781 1.297183 2.205227 1.217142 1.400696 1.312627 1.261938 1.650238 1.275701 1.093283 1.093522 1.620612 1.857022 1.366574 2.265070 1.763824 1.169581 1.622608 2.262150 1.720032 1.429249 1.375054 2.413790 2.296811 1.356117 1.656404 1.459249 1.266823 1.289713 1.257064 1.143029 1.159122 1.240583 1.879197 1.534991 1.209737 1.191908 1.133592 1.540137 1.321909 1.537049 1.524956 1.224253 1.545747 1.205047 1.203342 1.618249 1.098905 1.409720 1.538786 1.460347 1.292045 1.323810 1.329041 1.778658 2.017519 1.721388 1.351285 1.863654 1.425535 2.065015 1.715423 1.765248 1.592028 1.895795 1.858194 1.832403 1.670755 2.086940 2.007277 2.383897 2.251130 1.990818 2.201099 1.970802 2.116065 2.325203 2.258450 2.936550 2.081980 2.194426 2.426614 2.508478 2.753095 2.012534 2.120906 2.845597 2.535253 2.414338 2.537286 2.495531 2.573053 2.764504 2.758754 3.010901 2.998541 2.920579 2.962827 2.922413 2.801537 3.004508 2.944535 2.789133 2.892328 2.943777 2.816958 2.479540 2.577627 2.640383 2.612005 2.687521 2.905874 2.533208 2.744252 2.705124 2.943903 2.813685 3.610365 3.233065 3.099482 5.087477 5.260524 57.408719 57.396486 57.405306 57.410583 57.406150 57.400732 57.381808 57.386293 57.396093 57.381034 80.095180 80.048932 105.847784 105.846036 6.453854290097D+02 PT1642.200S Sat May 6 15:37:44 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 -0.271615 -0.239679 -0.184958 -0.407360 -0.565095 0.481064 -0.396844 -0.411176 -0.230171 -0.232333 -0.238393 -0.224943 0.303393 -0.684898 0.245373 0.190664 0.251334 0.235239 0.267535 0.233894 0.231455 0.234968 0.297963 0.223737 0.223052 0.214840 0.226475 0.226478 0.00000 -9.95063 -9.93428 -9.91411 -9.90567 -9.90529 -9.90447 -9.90311 -9.89805 -9.89246 -0.99957 -0.92145 -0.90677 -0.78201 -0.75690 -0.69789 -0.67802 -0.67076 -0.61429 -0.57122 -0.54402 -0.52970 -0.52653 -0.50907 -0.47247 -0.45568 -0.43702 -0.42598 -0.40686 -0.39594 -0.38428 -0.37080 -0.36922 -0.36417 -0.35980 -0.35294 -0.34551 -0.31759 -0.31583 -0.30134 -0.29955 -0.29614 -0.24177 -0.22716 -0.22398 -0.22088 -0.21964 -0.19258 -0.03874 -0.03578 -0.00106 0.04858 0.06650 0.08612 0.09448 0.09622 0.10379 0.10841 0.11194 0.13351 0.13609 0.14659 0.14903 0.16438 0.16605 0.16669 0.17128 0.17573 0.18019 0.18619 0.19353 0.19914 0.22565 0.23927 0.24374 0.25746 0.26786 0.27094 0.27366 0.27905 0.28052 0.29635 0.30650 0.30742 0.32865 0.34107 0.34768 0.35301 0.35925 0.36287 0.36720 0.37641 0.38193 0.39319 0.41081 0.41327 0.42130 0.42393 0.43737 0.45106 0.46641 0.47981 0.49588 0.50519 0.51744 0.55724 0.56579 0.59268 0.60704 0.61584 0.62394 0.63791 0.65679 0.68773 0.71484 0.76197 0.76858 0.77968 0.79261 0.80394 0.81456 0.83161 0.86828 0.87854 0.90753 0.91024 0.93302 0.94727 0.94935 0.96875 1.00846 1.01963 1.03692 1.05504 1.06675 1.07861 1.08430 1.10046 1.12580 1.13736 1.17484 1.23971 1.27001 1.31519 1.32134 1.39076 1.45972 1.48804 1.66789 1.70785 22.30748 22.35948 22.49261 22.53194 22.55690 22.61227 22.62095 22.65697 22.68057 22.77799 31.43162 31.48357 41.51645 41.54048 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 -18.79120 -18.73937 -14.05058 -14.02427 -10.03662 -9.95063 -9.93428 -9.91411 -9.90567 -9.90529 -9.90447 -9.90311 -9.89805 -9.89246 -0.99957 -0.92145 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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 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 1.13238 0.85935 0.94790 0.89341 0.98152 1.15990 1.27854 0.18834 0.39716 0.47452 1.13253 0.85918 0.97665 0.84193 1.26868 1.03900 1.07485 0.43210 0.23141 0.40015 1.15923 0.83120 0.82671 0.72689 0.80880 1.29413 0.95383 0.06635 0.48327 0.13739 1.15909 0.83130 0.81995 0.69714 0.89578 0.97956 1.23259 0.09654 0.19564 0.47735 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0.50900 0.26344 0.50900 0.26286 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 -0.313024 -0.256473 -0.287797 -0.384947 -0.489881 0.436881 -0.359878 -0.447043 -0.221100 -0.218375 -0.240574 -0.217395 0.324991 -0.674188 0.240839 0.199143 0.285323 0.230502 0.287229 0.227597 0.224764 0.227801 0.306745 0.226190 0.226107 0.210856 0.227565 0.228143 0.00000 -2.03256470e-01 1.11643118e+00 -7.22769887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5166 2.8377 -0.1837 2.8902 -66.6236 -79.5254 -83.4626 -0.7016 -1.9895 -0.1359 9.9136 -2.9882 -6.9254 -0.7016 -1.9895 -0.1359 -19.0158 2.9631 -13.4764 23.4159 -20.8222 4.8459 -10.1723 -0.8248 -4.8366 7.9257 -5322.7956 -512.5905 -164.8460 52.4369 -20.9680 -78.9999 -10.5482 19.7894 -22.9396 -1056.1725 -1100.0421 -121.4985 10.1191 10.2028 -13.2905 0 -648.5580373 4.171E-9 3.471E-5 7.3705254,-2.2216858,-5.1488396,-0.5216347,-1.479162,-0.1010706 C01 [X(C10H14N2O2)] -0.2032565 1.1164312 -0.072277 @ 0.000041109 -0.000123473 -0.000007126 0.000029403 -0.000100214 -0.000007744 -0.000006749 0.000053002 0.000008795 0.000038436 -0.000003984 -0.000038687 -0.000006989 -0.000010070 -0.000001785 -0.000029263 0.000016688 0.000007783 0.000030407 -0.000031439 -0.000007680 0.000016539 -0.000004352 -0.000003716 -0.000015770 -0.000000029 -0.000000555 0.000005173 -0.000003144 -0.000002612 0.000010078 0.000001286 0.000002541 0.000063094 0.000100733 -0.000026012 -0.000141122 0.000152009 0.000051651 -0.000013349 0.000025995 0.000001086 -0.000002181 -0.000006330 -0.000000116 0.000000264 0.000004338 0.000001524 -0.000009426 0.000001649 0.000004835 -0.000003033 0.000004184 0.000006978 -0.000000918 -0.000025667 0.000003288 -0.000001234 -0.000004194 -0.000002186 0.000002204 0.000002654 0.000001491 0.000003236 -0.000002424 0.000000380 -0.000007952 0.000003465 0.000007056 -0.000003985 -0.000017361 -0.000000997 0.000000588 -0.000019304 0.000003781 -0.000000552 -0.000006545 -0.000001860 0.000002095 -0.000005046 0.000003404 -0.000000104 -0.000002426 -0.000003517 180.11919999999992 AuxInfo=1/0/N:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000037868 EM64L-G09RevD.01 6-May-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:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4592.inp" -scrdir="/scratch/" chk=000037868-Freq.chk nprocshared=8 mem=31GB #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 000037868 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| 0.000162 0.000041 0.075378 0.032682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.2343751829 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:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362098 0.000000 3.585307 2.878666 0.000000 2.258190 2.375128 1.395282 0.000000 4.498420 3.814475 1.478164 2.455351 0.000000 5.810134 4.642178 2.463851 3.746517 1.524057 0.000000 6.070702 4.394353 2.937331 4.204719 2.548649 1.419210 0.000000 7.038536 6.040440 3.660631 4.913787 2.557350 1.416099 2.445824 0.000000 7.451828 5.648602 4.294771 5.594988 3.848352 2.454879 1.411807 2.822035 0.000000 8.263006 7.009194 4.823292 6.150068 3.858408 2.458116 2.827919 1.414674 2.446321 0.000000 8.445240 6.846351 5.081207 6.437650 4.364804 2.841086 2.452469 2.449340 1.415892 1.413468 0.000000 1.488742 2.772982 4.849762 3.632272 5.747131 6.957787 7.016319 8.255956 8.341078 9.410919 9.451123 0.000000 1.413416 1.250469 2.420211 1.391649 3.430910 4.580949 4.703075 5.888812 6.066845 7.029799 7.107962 2.446539 0.000000 2.418719 4.265519 6.003805 4.665175 6.844682 8.175698 8.382999 9.398080 9.741484 10.630811 10.787173 1.525841 3.726730 0.000000 4.221226 3.524447 2.083440 2.606971 1.107140 2.169243 2.926799 3.203457 4.228118 4.427025 4.841112 5.325574 3.232730 6.424316 0.000000 4.890054 4.678120 2.176238 2.878887 1.116523 2.170605 3.460800 2.635875 4.623451 4.047557 4.861149 6.248584 4.058515 7.163503 1.787297 0.000000 5.367149 3.460962 2.672832 3.745227 2.729236 2.169421 1.095810 3.431820 2.189015 3.923584 3.451945 6.174961 3.964139 7.602945 2.917177 3.799965 0.000000 7.178723 6.526004 3.967554 5.066578 2.763089 2.178837 3.440779 1.097478 3.919502 2.179385 3.442401 8.481902 6.178005 9.492264 3.409378 2.375958 4.336222 0.000000 4.191594 3.516321 1.024781 2.040826 2.137528 2.714386 3.115759 3.734466 4.311380 4.783364 5.023168 5.463389 3.090154 6.580651 2.991182 2.620099 2.963374 4.053717 0.000000 7.880930 5.864322 4.967479 6.192601 4.722412 3.446032 2.175131 3.918004 1.095972 3.439817 2.180458 8.623844 6.472528 10.084173 5.011403 5.591071 2.522008 5.015469 4.966026 0.000000 9.204300 8.060314 5.762899 7.063811 4.734985 3.448785 3.923865 2.179292 3.441106 1.095953 2.179729 10.396052 8.016899 11.568676 5.306584 4.728961 5.019495 2.507101 5.679441 4.347610 0.000000 9.493334 7.807018 6.144195 7.505294 5.460710 3.937036 3.445356 3.443375 2.183137 2.180515 1.095951 10.460102 8.138082 11.822608 5.913907 5.936802 4.359828 4.348400 6.036535 2.513691 2.512843 0.000000 2.320067 3.243497 2.127379 1.027632 2.911304 4.329797 5.011830 5.318626 6.392519 6.640252 7.101293 3.807372 2.072364 4.531709 3.089233 2.949638 4.677368 5.263528 2.594605 7.071810 7.463578 8.183198 0.000000 2.118528 2.725311 5.050324 3.955617 6.127795 7.202933 7.085808 8.552720 8.343605 9.623995 9.534329 1.105334 2.702382 2.198230 5.820729 6.732499 6.158901 8.879614 5.524038 8.514072 10.645525 10.500636 4.278485 0.000000 2.119042 2.701750 5.031234 3.960191 5.727247 6.861730 6.845550 8.171815 8.130970 9.277789 9.262428 1.105275 2.694401 2.198601 5.123762 6.311388 5.987101 8.448609 5.777963 8.372977 10.273889 10.248441 4.268981 1.788981 0.000000 3.390970 4.903325 6.943833 5.647945 7.786280 9.064268 9.167173 10.325053 10.490407 11.518979 11.596208 2.165696 4.582737 1.105333 7.305484 8.169202 8.323795 10.469492 7.529288 10.752806 12.481988 12.607818 5.595845 2.545472 2.545674 0.000000 2.674473 4.683817 6.116837 4.769665 6.755862 8.160783 8.515464 9.300210 9.899239 10.584825 10.856090 2.179347 4.008336 1.103593 6.253209 6.952743 7.827856 9.293175 6.779651 10.329845 11.472219 11.913664 4.493259 3.113250 2.547908 1.791039 0.000000 2.674237 4.697193 6.132553 4.765951 7.098887 8.449842 8.709732 9.636852 10.074515 10.889706 11.088979 2.179333 4.013650 1.103566 6.836411 7.337566 7.959875 9.687041 6.564413 10.444311 11.806399 12.131245 4.502571 2.547156 3.113469 1.790984 1.790453 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:14,12,11,9,10,7,8,5,6,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28OO1NNCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s6;s7;s8;s9s10;s1;s1s2s4;s12;s5;s5;s7;s8;s3;s9;s10;s11;s4;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5328846 0.2198346 0.2069610 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= 5499 LenP2D= 18112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.273357815919 -648.186948504549 0.086409311370 -648.453855407774 -0.266906903226 -648.432841584015 0.021013823759 -648.514199129973 -0.081357545957 -648.557440844175 -0.043241714202 -648.557921564857 -0.000480720682 -648.558007716367 -0.000086151510 -648.558023591257 -0.000015874890 -648.558025805548 -0.000002214291 -648.558027257249 -0.000001451701 -648.558027298725 -0.000000041476 -648.558027408416 -0.000000109691 -648.558027454739 -0.000000046323 -648.558027469720 -0.000000014981 -648.558027470382 -0.000000000662 -648.558027470416 -0.000000000034 -648.558027470415 0.000000000001 -648.558027470 18 6.453855273437e+02 -3.163864199599e+03 1.044686269602e+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= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191972. 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= 2.44D+02 6.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 7.57D+01 3.15D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.86D-01 6.87D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.92D-05 6.85D-04. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.41D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.43D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 3.87D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.802 1.806 125.919 3.852 2.934 72.370 274.647 4.426 258.782 6.071 5.381 112.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT765.600S Sat May 6 15:39:42 2017 -18.79119 -18.73937 -14.05058 -14.02428 -10.03662 -9.95063 -9.93428 -9.91411 -9.90566 -9.90529 -9.90446 -9.90311 -9.89805 -9.89246 -0.99957 -0.92145 -0.90677 -0.78200 -0.75690 -0.69789 -0.67802 -0.67076 -0.61429 -0.57122 -0.54402 -0.52970 -0.52653 -0.50907 -0.47247 -0.45568 -0.43702 -0.42598 -0.40686 -0.39594 -0.38428 -0.37080 -0.36922 -0.36417 -0.35980 -0.35294 -0.34551 -0.31758 -0.31583 -0.30133 -0.29955 -0.29614 -0.24177 -0.22716 -0.22398 -0.22088 -0.21964 -0.19258 -0.03874 -0.03578 -0.00105 0.04858 0.06650 0.08612 0.09448 0.09622 0.10380 0.10841 0.11194 0.13351 0.13609 0.14659 0.14903 0.16438 0.16605 0.16669 0.17128 0.17573 0.18019 0.18619 0.19353 0.19914 0.22565 0.23928 0.24374 0.25746 0.26787 0.27095 0.27367 0.27905 0.28053 0.29636 0.30650 0.30741 0.32864 0.34107 0.34768 0.35301 0.35925 0.36288 0.36720 0.37641 0.38194 0.39319 0.41087 0.41327 0.42131 0.42393 0.43738 0.45103 0.46642 0.47981 0.49588 0.50519 0.51744 0.55723 0.56578 0.59269 0.60704 0.61584 0.62394 0.63789 0.65680 0.68774 0.71484 0.76198 0.76857 0.77968 0.79261 0.80395 0.81457 0.83161 0.86828 0.87855 0.90752 0.91024 0.93301 0.94728 0.94936 0.96876 1.00846 1.01963 1.03691 1.05504 1.06675 1.07861 1.08431 1.10047 1.12581 1.13737 1.17484 1.23971 1.27001 1.31518 1.32135 1.39074 1.45972 1.48804 1.66788 1.70786 22.30748 22.35948 22.49261 22.53194 22.55690 22.61228 22.62095 22.65697 22.68057 22.77799 31.43162 31.48357 41.51645 41.54048 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 -0.313021 -0.256450 -0.287801 -0.384923 -0.489859 0.436973 -0.359911 -0.447074 -0.221121 -0.218371 -0.240565 -0.217408 0.324963 -0.674176 0.240824 0.199131 0.285302 0.230506 0.287226 0.227599 0.224760 0.227796 0.306742 0.226191 0.226113 0.210851 0.227559 0.228142 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 -0.313021 -0.256450 -0.000575 -0.078181 -0.049905 0.436973 -0.074609 -0.216568 0.006479 0.006390 -0.012769 0.234897 0.324963 -0.007624 0.00000 -1.80341168e-01 -1.11101065e+00 1.61414493e-01 1.85802395e+02 1.80596374e+00 1.25919317e+02 3.85244702e+00 2.93364471e+00 7.23704932e+01 -1.5035 0.0004 0.0005 0.0007 3.3162 9.7451 17.1894 30.7662 40.7656 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 16.6857 30.6831 40.7528 66.5007 73.2309 116.3064 123.2045 165.7572 247.6426 248.8981 277.5199 305.0696 340.8578 358.9145 407.1566 454.2611 488.8421 531.6760 601.9854 611.5448 620.8708 693.9657 705.6311 712.3690 750.3518 801.8582 817.5411 853.7693 859.4503 919.1386 947.9528 977.1162 983.0514 989.7704 1000.2343 1026.3584 1037.9828 1069.4596 1085.0320 1108.4367 1139.4673 1141.0934 1171.5649 1184.1314 1198.0649 1212.3966 1249.0510 1255.0226 1311.6445 1343.6985 1357.9882 1386.9783 1398.9473 1436.4978 1440.9374 1462.5636 1477.8789 1478.4982 1485.7930 1490.9103 1510.8970 1594.9523 1614.7617 1689.7114 2888.9750 2994.6095 3006.0164 3010.4575 3063.2535 3091.7112 3105.0292 3113.7252 3125.5282 3138.1631 3150.2054 3163.2800 3433.5847 3489.6934 4.8653 3.7079 3.1008 5.1989 2.8595 3.4471 4.1676 3.4721 1.2785 3.0701 3.9431 2.9417 3.7382 3.4229 2.8402 2.2737 4.6416 2.0755 1.2140 5.6465 5.2289 6.8100 2.0896 5.5621 1.5504 1.0958 3.8577 3.4478 1.2475 1.3445 5.5446 1.8985 1.4140 5.9705 1.3500 2.1678 2.6699 3.1134 1.6835 2.3685 1.4589 4.1375 1.0558 1.1133 1.3145 2.5172 1.1338 2.3281 1.3751 1.3921 1.3280 6.0289 1.2646 1.3107 2.1105 1.0407 1.0666 1.4152 1.5622 1.0839 1.4274 6.1470 6.0658 9.6967 1.0709 1.0357 1.0581 1.0885 1.1068 1.0985 1.1024 1.0871 1.0867 1.0917 1.0959 1.1014 1.0762 1.0770 0.0008 0.0021 0.0030 0.0135 0.0090 0.0275 0.0373 0.0562 0.0462 0.1121 0.1789 0.1613 0.2559 0.2598 0.2774 0.2764 0.6535 0.3457 0.2592 1.2442 1.1876 1.9323 0.6130 1.6630 0.5143 0.4151 1.5191 1.4807 0.5429 0.6692 2.9356 1.0679 0.8051 3.4461 0.7958 1.3454 1.6948 2.0980 1.1677 1.7145 1.1160 3.1741 0.8539 0.9197 1.1116 2.1800 1.0422 2.1605 1.3938 1.4808 1.4429 6.8332 1.4581 1.5936 2.5818 1.3117 1.3725 1.8226 2.0319 1.4195 1.9198 9.2132 9.3187 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