Gaussian 09 GINC-KIMIK2028 CBGUSER 000241420 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31737.inp" -scrdir="/scratch/" chk=000241420.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241420 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 5 25 13 7 13 24 12 13 7 8 12 14 9 15 10 16 17 11 18 19 11 20 21 22 23 1.2033 1.4008 1.0195 1.2104 1.4872 1.4087 1.0225 1.4463 1.4494 1.5475 1.5378 1.5262 1.1259 1.5424 1.1237 1.5325 1.1116 1.1073 1.5322 1.106 1.1089 1.5331 1.1093 1.1069 1.1071 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 7 7 13 2 2 12 7 7 7 8 8 12 4 4 4 6 6 9 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 5 3 3 4 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 13 24 24 12 13 13 8 12 14 12 14 14 6 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 5 6 6 4 5 5 104.5651 121.3614 117.0579 116.1102 113.1509 112.2205 125.6289 110.7736 113.1943 108.295 110.426 108.5333 105.3586 108.5706 111.2746 107.026 112.2118 108.3059 109.2757 112.352 109.2348 109.2135 109.5461 110.1341 106.1667 110.61 110.1647 110.3366 110.2284 109.7189 105.671 111.4733 109.6251 109.7541 110.0378 110.1107 105.6764 110.9855 110.2303 109.6706 110.108 109.9047 105.8131 120.2709 125.8869 113.835 122.8872 123.0002 114.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 25 25 13 13 13 24 24 24 7 7 24 24 2 2 13 13 2 2 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 4 4 4 6 6 6 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 13 13 13 13 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 13 6 9 15 6 9 15 3 5 3 5 1 6 1 6 3 4 3 4 4 9 15 4 9 15 4 9 15 10 16 17 10 16 17 10 16 17 1 5 1 5 1 5 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 -112.827 97.9629 -47.1812 76.79 -163.8871 159.9376 -76.0912 43.2316 -165.7285 12.9494 -12.6056 166.0723 25.5115 -155.4115 169.8489 -11.0741 -17.6794 163.6444 -162.2945 19.0293 176.6738 53.2633 -67.4452 52.0195 -71.3911 167.9004 -64.4138 172.1756 51.4672 -52.7236 -174.4998 69.7857 73.488 -48.2883 -164.0028 -171.4919 66.7318 -48.9827 153.1571 -25.859 28.3144 -150.7017 -88.6884 92.2955 -177.4075 60.4766 -55.8181 -55.5269 -177.6428 66.0625 64.6198 -57.4961 -173.7908 54.8277 -67.2571 177.0938 176.4264 54.3417 -61.3074 -67.1599 170.7554 55.1062 56.595 -65.6663 178.2201 178.6734 56.4122 -59.7015 -65.358 172.3808 56.2671 -56.4702 65.862 -177.9582 65.376 -172.2917 -56.112 -178.5307 -56.1984 59.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5024 LenP2D= 17751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.76D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00474 0.00577 0.00605 0.00722 0.00839 0.01067 0.01774 0.02165 0.02365 0.02935 0.03708 0.04103 0.04121 0.04369 0.04685 0.04697 0.04881 0.05103 0.05450 0.05545 0.05638 0.06015 0.06311 0.07363 0.07703 0.08027 0.08049 0.08124 0.08256 0.09275 0.12033 0.12136 0.14184 0.15185 0.16919 0.19194 0.19654 0.20547 0.23365 0.25139 0.25447 0.26166 0.27034 0.27200 0.27496 0.28367 0.28626 0.28891 0.29288 0.31054 0.31268 0.32014 0.32396 0.32668 0.32729 0.32872 0.32895 0.32926 0.32937 0.33040 0.34000 0.35191 0.42223 0.43747 0.44088 0.48860 0.77486 1.00079 RFO step: Lambda=-1.71068642D-06. 1 2 3 0.00135457 0.00000359 0.00000000 0.00000716 0.00000656 0.00000656 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37011 2.72580 1.91677 2.40419 2.80468 2.59283 1.92967 2.65721 2.69726 2.93210 2.92581 2.92350 2.09896 2.93180 2.09206 2.92203 2.08597 2.09500 2.92513 2.09178 2.09410 2.92141 2.09244 2.09034 2.09803 2.09018 1.76015 2.13157 2.10253 2.01695 2.05103 1.99278 2.23667 1.94625 1.95688 1.88086 1.93593 1.90004 1.83910 1.89911 1.95792 1.87059 1.96111 1.87716 1.89406 1.96223 1.89446 1.89204 1.92107 1.91291 1.87903 1.93542 1.90664 1.90651 1.93396 1.91197 1.86796 1.94488 1.90732 1.90964 1.91553 1.92226 1.86234 1.93467 1.91198 1.91240 1.91259 1.92838 1.86241 2.14772 2.17399 1.95991 2.20303 2.06646 2.01368 2.98323 -0.08589 -0.74409 1.43680 -2.76913 2.67913 -1.42316 0.65409 -2.92045 0.21444 -0.04762 3.08727 0.07211 -3.01195 3.12960 0.04555 0.08761 -3.04784 -2.97223 0.17551 3.09117 0.91215 -1.17121 0.90836 -1.27066 2.92916 -1.10773 2.99644 0.91308 -0.90533 -3.03475 1.21213 1.28911 -0.84032 -2.87662 -2.97821 1.17555 -0.86075 2.60369 -0.59646 0.41520 -2.78495 -1.63820 1.44484 -3.10345 1.04329 -0.99457 -0.95713 -3.09358 1.15174 1.11633 -1.02012 -3.05798 0.94808 -1.17186 3.07806 3.06233 0.94239 -1.09087 -1.15741 3.00584 0.97257 0.98652 -1.12624 3.11934 3.10700 0.99424 -1.04336 -1.11913 3.05130 1.01369 -0.98445 1.12794 -3.10793 1.13070 -3.04009 -0.99278 -3.10713 -0.99473 1.05258 0.00017 -0.00047 -0.00032 0.00026 -0.00018 -0.00032 -0.00002 -0.00002 -0.00019 -0.00005 -0.00011 -0.00009 0.00007 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00006 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00006 -0.00006 0.00001 -0.00030 0.00023 0.00007 -0.00001 -0.00003 0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 0.00002 0.00007 0.00001 0.00006 0.00000 0.00003 -0.00002 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 -0.00049 -0.00068 -0.00016 -0.00037 -0.00044 -0.00003 -0.00051 -0.00066 0.00010 -0.00025 -0.00013 0.00010 -0.00001 0.00009 -0.00015 -0.00004 0.00008 -0.00017 -0.00004 0.00001 -0.00009 0.00006 -0.00002 0.00004 -0.00006 0.00005 0.00039 0.00028 0.00019 -0.00057 0.00026 0.00021 0.00008 0.00018 0.00016 0.00021 -0.00013 -0.00053 0.00021 -0.00049 0.00013 0.00008 0.00012 -0.00002 -0.00003 -0.00016 -0.00009 0.00009 0.00009 0.00010 -0.00010 -0.00005 0.00005 0.00009 -0.00005 0.00007 -0.00002 0.00009 -0.00016 -0.00001 -0.00001 0.00012 0.00003 0.00005 -0.00018 0.00005 -0.00003 0.00009 -0.00005 0.00009 0.00004 0.00074 -0.00058 -0.00015 -0.00034 0.00256 0.00172 0.00163 0.00141 -0.00190 -0.00199 -0.00221 -0.00318 -0.00289 0.00029 0.00057 0.00131 -0.00007 -0.00204 -0.00342 0.00104 0.00077 0.00434 0.00407 -0.00065 -0.00023 -0.00033 -0.00112 -0.00070 -0.00080 -0.00068 -0.00025 -0.00035 0.00014 0.00016 0.00018 0.00059 0.00061 0.00063 -0.00002 0.00001 0.00002 0.00042 0.00182 0.00002 0.00142 0.00038 0.00178 0.00024 0.00023 0.00015 0.00021 0.00020 0.00011 0.00039 0.00038 0.00029 0.00011 0.00008 -0.00003 -0.00006 -0.00009 -0.00020 0.00017 0.00014 0.00004 0.00007 -0.00005 -0.00007 -0.00001 -0.00012 -0.00015 0.00010 -0.00001 -0.00004 -0.00027 -0.00016 -0.00004 -0.00018 -0.00007 0.00005 -0.00005 0.00006 0.00018 0.00016 -0.00073 -0.00013 0.00050 -0.00019 -0.00062 -0.00005 0.00031 0.00002 -0.00019 -0.00016 -0.00018 0.00021 0.00020 0.00003 -0.00015 0.00006 -0.00001 -0.00007 -0.00002 0.00000 -0.00012 0.00001 0.00001 -0.00001 0.00003 -0.00007 0.00041 -0.00008 0.00073 -0.00089 0.00087 -0.00009 -0.00012 0.00007 -0.00008 0.00039 -0.00005 -0.00022 0.00053 -0.00041 0.00014 -0.00009 -0.00027 0.00011 0.00012 -0.00015 0.00020 -0.00005 0.00001 -0.00013 0.00039 -0.00019 -0.00028 0.00008 0.00004 -0.00005 0.00000 -0.00006 0.00006 -0.00008 0.00005 0.00002 -0.00010 0.00012 0.00014 -0.00004 -0.00004 -0.00008 0.00006 0.00007 -0.00011 -0.00062 0.00058 0.00005 -0.00676 -0.00536 0.00238 0.00236 0.00235 -0.00228 -0.00230 -0.00231 -0.00320 -0.00304 0.00112 0.00129 0.00124 0.00087 -0.00035 -0.00073 0.00072 0.00058 0.00234 0.00220 -0.00031 -0.00011 -0.00001 -0.00078 -0.00058 -0.00048 -0.00050 -0.00029 -0.00020 -0.00041 -0.00032 -0.00019 -0.00012 -0.00003 0.00010 -0.00021 -0.00012 0.00001 -0.00024 0.00014 -0.00043 -0.00005 -0.00044 -0.00005 0.00001 -0.00021 0.00012 0.00033 0.00011 0.00044 0.00001 -0.00021 0.00012 0.00035 0.00048 0.00046 0.00020 0.00033 0.00031 0.00002 0.00015 0.00013 -0.00048 -0.00045 -0.00050 -0.00040 -0.00037 -0.00042 -0.00039 -0.00036 -0.00042 0.00028 0.00035 0.00020 0.00016 0.00022 0.00008 0.00017 0.00023 0.00009 0.00025 -0.00122 -0.00081 0.00034 -0.00056 -0.00105 -0.00008 -0.00020 -0.00063 -0.00009 -0.00042 -0.00031 0.00030 0.00020 0.00012 -0.00030 0.00002 0.00007 -0.00024 -0.00006 0.00001 -0.00021 0.00006 -0.00001 0.00002 -0.00003 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-0.00038 -0.00045 0.00001 0.00019 0.00016 -0.00002 0.00016 0.00013 0.00012 0.00029 0.00027 2.37035 2.72458 1.91596 2.40453 2.80412 2.59177 1.92958 2.65702 2.69662 2.93201 2.92539 2.92318 2.09926 2.93200 2.09217 2.92173 2.08599 2.09507 2.92489 2.09172 2.09411 2.92121 2.09250 2.09033 2.09805 2.09015 1.76013 2.13236 2.10272 2.01785 2.04952 1.99386 2.23676 1.94620 1.95712 1.88094 1.93652 1.89985 1.83834 1.89984 1.95702 1.87086 1.96110 1.87700 1.89415 1.96231 1.89415 1.89215 1.92111 1.91301 1.87900 1.93570 1.90640 1.90628 1.93413 1.91195 1.86798 1.94486 1.90735 1.90953 1.91543 1.92230 1.86247 1.93459 1.91215 1.91236 1.91260 1.92831 1.86242 2.14773 2.17415 1.95984 2.20314 2.06644 2.01358 2.97613 -0.08869 -0.73999 1.44080 -2.76537 2.67495 -1.42745 0.64957 -2.92683 0.20851 -0.04621 3.08914 0.07467 -3.01115 3.12721 0.04139 0.08937 -3.04649 -2.96554 0.18178 3.09020 0.91181 -1.17156 0.90645 -1.27194 2.92788 -1.10890 2.99589 0.91253 -0.90560 -3.03491 1.21211 1.28957 -0.83974 -2.87590 -2.97843 1.17545 -0.86072 2.60386 -0.59450 0.41479 -2.78357 -1.63826 1.44657 -3.10319 1.04331 -0.99430 -0.95660 -3.09328 1.15229 1.11673 -1.01995 -3.05757 0.94853 -1.17130 3.07849 3.06247 0.94263 -1.09076 -1.15722 3.00613 0.97274 0.98611 -1.12673 3.11877 3.10659 0.99375 -1.04393 -1.11942 3.05093 1.01324 -0.98444 1.12813 -3.10777 1.13069 -3.03993 -0.99264 -3.10701 -0.99444 1.05285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000075 0.008096 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.691106e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 5 25 13 7 13 24 12 13 7 8 12 14 9 15 10 16 17 11 18 19 11 20 21 22 23 1.2542 1.4424 1.0143 1.2722 1.4842 1.3721 1.0211 1.4061 1.4273 1.5516 1.5483 1.547 1.1107 1.5514 1.1071 1.5463 1.1038 1.1086 1.5479 1.1069 1.1082 1.5459 1.1073 1.1062 1.1102 1.1061 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 7 7 13 2 2 12 7 7 7 8 8 12 4 4 4 6 6 9 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 5 3 3 4 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 13 24 24 12 13 13 8 12 14 12 14 14 6 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 5 6 6 4 5 5 100.8491 122.1302 120.4662 115.5628 117.5153 114.1778 128.152 111.512 112.1208 107.7651 110.9205 108.8644 105.3724 108.8109 112.1805 107.1768 112.3635 107.5533 108.5216 112.4274 108.5447 108.4059 110.0692 109.6015 107.6606 110.8913 109.2423 109.2351 110.8079 109.5475 107.0261 111.4334 109.2813 109.4141 109.7515 110.1373 106.704 110.8482 109.5483 109.5727 109.5832 110.4879 106.7085 123.0554 124.5607 112.2945 126.2243 118.3992 115.3754 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 25 25 13 13 13 24 24 24 7 7 24 24 2 2 13 13 2 2 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 4 4 4 6 6 6 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 13 13 13 13 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 13 6 9 15 6 9 15 3 5 3 5 1 6 1 6 3 4 3 4 4 9 15 4 9 15 4 9 15 10 16 17 10 16 17 10 16 17 1 5 1 5 1 5 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 170.9264 -4.9214 -42.6333 82.3227 -158.6593 153.5026 -81.5413 37.4767 -167.3294 12.2867 -2.7284 176.8877 4.1316 -172.5719 179.3131 2.6096 5.0198 -174.6281 -170.2961 10.056 177.1108 52.2622 -67.1056 52.0449 -72.8037 167.8285 -63.4681 171.6832 52.3154 -51.8716 -173.8786 69.4498 73.8603 -48.1466 -164.8183 -170.6388 67.3543 -49.3174 149.1805 -34.1746 23.7894 -159.5656 -93.8619 82.7831 -177.8145 59.7761 -56.9848 -54.8398 -177.2492 65.9899 63.9611 -58.4483 -175.2092 54.3207 -67.1428 176.3599 175.4585 53.9951 -62.5023 -66.3148 172.2217 55.7243 56.5233 -64.5287 178.7251 178.0179 56.9659 -59.7804 -64.1214 174.8266 58.0804 -56.4051 64.6263 -178.0715 64.7846 -174.1841 -56.8818 -178.0254 -56.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 172.0972 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664865 0.000000 4.613230 2.676674 0.000000 4.098877 3.613808 2.302397 0.000000 2.300891 1.400799 2.340236 2.398401 0.000000 2.435183 3.702668 4.123839 2.464241 2.490997 0.000000 3.676890 4.177889 3.634935 1.487218 2.790327 1.547499 0.000000 2.866445 4.887359 5.589409 3.832612 3.763026 1.537751 2.539184 0.000000 4.112406 4.673865 4.228237 2.501087 3.321033 2.564833 1.542401 2.968341 0.000000 3.414445 5.319158 5.985272 4.315957 4.170326 2.550646 2.957050 1.532535 2.525973 0.000000 4.397189 5.674872 5.672498 3.849702 4.371507 2.982450 2.527960 2.533583 1.532244 1.533054 0.000000 1.203260 2.376350 3.659938 2.897835 1.446294 1.526207 2.566019 2.516372 3.192268 3.153057 3.777679 0.000000 3.642998 2.366123 1.210393 1.408669 1.449379 2.925996 2.525229 4.379777 3.232771 4.815365 4.595390 2.575793 0.000000 2.912083 3.995350 4.313981 2.732602 2.974323 1.125901 2.180889 2.175540 3.518030 3.504867 3.958479 2.123018 3.223757 0.000000 4.562953 5.193752 4.409975 2.110232 3.837020 2.179381 1.123666 2.830324 2.187668 3.378456 2.809550 3.505756 3.403481 2.437180 0.000000 2.548738 4.965992 6.130300 4.629135 4.082642 2.174095 3.497817 1.111628 3.963172 2.173549 3.492180 2.662064 4.948197 2.543989 3.847135 0.000000 3.883814 5.796361 6.199784 4.203899 4.622939 2.170569 2.854587 1.107258 3.422542 2.177820 2.844237 3.455727 5.007564 2.423926 2.692159 1.774023 0.000000 5.161279 5.380389 4.415688 2.765539 4.061299 3.520805 2.185941 3.975236 1.105998 3.487935 2.177822 4.181470 3.628478 4.345060 2.506911 5.015468 4.257077 0.000000 3.734431 4.024557 3.865261 2.733243 2.810755 2.870342 2.190297 3.392116 1.108875 2.814529 2.173460 2.927036 2.957093 3.903076 3.111742 4.199645 4.106487 1.765043 0.000000 2.902299 4.792617 5.813703 4.525162 3.819295 2.857480 3.390388 2.172855 2.819807 1.109337 2.178605 2.882052 4.704378 3.890229 4.081302 2.469392 3.089314 3.825586 2.654950 0.000000 4.201232 6.327218 7.091272 5.372613 5.236602 3.503495 3.961145 2.172666 3.487580 1.106869 2.177686 4.131861 5.917655 4.326866 4.199956 2.515258 2.482103 4.331108 3.820647 1.766168 0.000000 5.182972 6.504335 6.262041 4.200008 5.148518 3.401913 2.822999 2.833063 2.178705 2.177856 1.107142 4.505913 5.191933 4.171933 2.645383 3.847322 2.696678 2.498373 3.091767 3.094499 2.494497 0.000000 5.063323 6.255023 6.276744 4.663098 5.030727 3.990771 3.489143 3.491867 2.171816 2.175528 1.107505 4.558017 5.287666 5.017881 3.817945 4.327205 3.847412 2.510980 2.482509 2.491064 2.515755 1.766520 0.000000 5.117575 4.426987 2.526726 1.022483 3.310024 3.386626 2.154240 4.654836 2.928443 5.045899 4.322818 3.917506 2.073065 3.575439 2.400514 5.529939 4.881941 2.796424 3.268821 5.332604 6.063966 4.523268 5.056575 0.000000 3.121586 1.019543 2.983837 4.109537 1.928735 4.313797 4.638374 5.375029 4.819881 5.536296 5.815332 2.952045 2.829172 4.791364 5.720262 5.483833 6.352288 5.463149 3.981189 4.862709 6.526887 6.742448 6.227617 4.850140 0.000000 1.3163591 0.7012450 0.5344948 -10.03807 -10.02196 -9.96625 -9.93505 -9.90999 -9.90658 -9.90462 -9.90025 -1.04323 -0.99656 -0.97917 -0.87263 -0.79180 -0.77217 -0.70375 -0.68537 -0.60713 -0.59814 -0.57101 -0.54795 -0.51121 -0.49876 -0.46948 -0.44840 -0.44183 -0.42010 -0.40963 -0.39307 -0.38150 -0.37981 -0.36917 -0.36338 -0.35479 -0.34488 -0.34004 -0.32347 -0.29633 -0.29156 -0.28281 -0.26604 -0.24781 -0.23589 -0.22574 -0.22247 -0.05989 -0.01082 0.01717 0.04568 0.07012 0.07250 0.08955 0.09653 0.10164 0.11289 0.11488 0.12664 0.14367 0.15133 0.15735 0.16063 0.16227 0.17481 0.18197 0.19179 0.20248 0.20327 0.21380 0.21475 0.24228 0.24802 0.26536 0.27041 0.28800 0.29150 0.30284 0.31196 0.32424 0.33116 0.34624 0.36838 0.38258 0.39399 0.39765 0.41983 0.42886 0.43747 0.44622 0.45421 0.47086 0.47490 0.51021 0.52070 0.52715 0.53869 0.56180 0.58165 0.62121 0.62653 0.64646 0.68631 0.70894 0.72593 0.74609 0.75238 0.78624 0.79927 0.81451 0.82704 0.83666 0.86175 0.87366 0.89292 0.90955 0.92711 0.93452 0.94185 0.98461 0.99107 1.02026 1.02719 1.07108 1.08817 1.11271 1.14197 1.16621 1.17699 1.19343 1.22627 1.29962 1.37884 1.41846 1.42556 1.52200 1.64485 1.64907 1.72273 22.35787 22.44053 22.49666 22.58212 22.59616 22.65236 22.66702 22.67188 31.45120 31.48858 41.45115 41.53446 41.54868 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 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1.106077 4.603421 5.367997 5.022560 3.812291 4.353587 3.855226 2.532798 2.503265 2.510616 2.537761 1.778233 0.000000 5.165346 4.435622 2.567085 1.021135 3.280494 3.392158 2.186855 4.692953 3.026947 5.125689 4.423599 3.914489 2.033320 3.527185 2.416484 5.538180 4.897992 2.899900 3.368342 5.403830 6.140566 4.598766 5.168558 0.000000 3.724953 1.014309 1.958744 3.606505 1.913164 4.350946 4.493320 5.674445 4.997781 6.079713 6.208872 3.195789 2.241073 4.584581 5.458881 5.864145 6.509505 5.507879 4.338096 5.601549 7.135960 6.986298 6.763477 4.206357 0.000000 1.3254049 0.6792239 0.5239254 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5012 LenP2D= 17694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.79D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.032753258874 -645.730982212572 0.301771046302 -646.288920581187 -0.557938368615 -646.379035756841 -0.090115175654 -646.389148224230 -0.010112467389 -646.394718110157 -0.005569885927 -646.395233623744 -0.000515513587 -646.395266526032 -0.000032902288 -646.395270415462 -0.000003889429 -646.395653213500 -0.000382798038 -646.395654354376 -0.000001140877 -646.395653941780 0.000000412596 -646.395654527766 -0.000000585986 -646.395654557556 -0.000000029790 -646.395654558598 -0.000000001042 -646.395654558762 -0.000000000163 -646.395654558772 -0.000000000010 -646.395654558775 -0.000000000003 -646.395654559 18 6.438386543660e+02 -3.244793353154e+03 1.087780544149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75582432e+00 1.18317034e+00 8.47402101e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013781592 -0.070470249 0.010882740 0.020015615 -0.014713791 0.034368804 0.062396358 0.017300149 0.013657670 -0.005272910 -0.012164961 0.005497462 -0.018300664 0.012716259 -0.021542978 -0.002009139 0.002979815 -0.012812425 0.008238940 0.005386190 -0.006313144 -0.004727257 -0.011545217 -0.007085519 -0.001046130 0.003994566 0.003662768 -0.005504153 -0.004550352 0.004178720 -0.007479403 0.002394418 0.007826996 0.016405264 0.069497277 -0.003116142 -0.062092987 0.001727847 -0.018999637 -0.001148802 0.002003643 0.008581785 0.003261888 -0.006316549 0.007072700 0.001521998 0.003824723 0.000431534 0.000051829 0.002018009 0.000134413 0.000806182 0.001352066 -0.002010986 0.000498684 -0.001643497 -0.002014393 0.000679652 0.001010177 -0.000488626 0.000057509 0.000097908 -0.000816878 -0.000043848 0.000346181 -0.002363098 0.000161787 0.000199098 -0.000027192 0.005009082 -0.001691581 0.000104879 0.002302097 -0.003752130 -0.018809454 0.070470249 0.017630271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.413529046794 -646.413577573347 -0.000048526553 -646.413569084090 0.000008489257 -646.413578969257 -0.000009885168 -646.413579191879 -0.000000222622 -646.413579238994 -0.000000047115 -646.413579243906 -0.000000004911 -646.413579244566 -0.000000000660 -646.413579244573 -0.000000000008 -646.413579244576 -0.000000000003 -646.413579245 10 6.434505453991e+02 -3.232887730863e+03 1.081861665063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.814330 -18.768031 -18.757239 -14.102486 -14.055231 -10.057396 -10.023162 -9.975467 -9.939697 -9.915876 -9.908977 -9.908824 -9.901131 -1.035233 -0.972832 -0.955112 -0.893140 -0.811115 -0.774478 -0.703458 -0.691766 -0.629056 -0.604361 -0.577870 -0.547324 -0.520585 -0.500977 -0.477792 -0.459039 -0.434998 -0.424700 -0.410224 -0.394155 -0.386387 -0.380712 -0.370894 -0.359737 -0.353264 -0.342523 -0.336770 -0.325008 -0.303289 -0.297059 -0.291547 -0.286219 -0.259154 -0.243074 -0.220220 -0.209195 -0.069752 -0.008109 -0.002399 0.038832 0.067340 0.079562 0.088884 0.095812 0.101157 0.106094 0.115840 0.119880 0.141013 0.147641 0.149764 0.158938 0.161404 0.172023 0.179128 0.189375 0.196977 0.204154 0.207635 0.208158 0.234581 0.246200 0.256951 0.266118 0.282251 0.288346 0.300636 0.307851 0.315627 0.331969 0.346238 0.358991 0.375943 0.382647 0.384508 0.411322 0.421001 0.429672 0.439122 0.448138 0.458109 0.465127 0.468697 0.498289 0.503904 0.520638 0.554687 0.575340 0.597663 0.620489 0.646631 0.669197 0.694300 0.709857 0.741877 0.753265 0.777016 0.796976 0.816587 0.832825 0.833676 0.859673 0.871651 0.898185 0.914530 0.941727 0.956743 0.978152 0.982974 0.989498 1.032380 1.045434 1.058723 1.099818 1.114725 1.158891 1.164401 1.179221 1.191414 1.230487 1.294335 1.370072 1.397864 1.414780 1.496897 1.627696 1.672316 1.710017 22.335456 22.432915 22.489035 22.577221 22.593373 22.642658 22.660798 22.661074 31.437126 31.471980 41.471755 41.515193 41.549640 29.118051 29.118036 29.116907 22.044630 22.045196 15.958051 15.956760 15.959494 15.956416 15.957235 15.958315 15.957683 15.958105 2.261264 2.574363 2.682574 2.071288 2.329906 1.454882 1.504165 1.518253 1.873111 1.644058 1.430888 1.448496 1.545041 1.600878 1.466447 1.158662 1.413264 1.342146 1.074717 2.168266 1.658480 1.802163 1.461425 1.327131 1.860015 1.460520 2.063346 1.171518 1.946164 1.326401 1.392148 1.390866 2.371964 2.042965 2.417108 2.365510 2.230012 3.011223 2.361344 1.479591 1.367009 1.278178 1.744137 1.173510 1.423716 1.272075 1.514248 1.578053 2.036217 1.310175 1.698493 1.502592 1.360508 1.697693 1.651343 1.404975 1.588296 1.445281 1.255360 1.143661 1.617457 1.658964 1.425837 1.662187 1.430826 1.961855 1.460596 1.388262 1.485305 1.680479 2.163043 2.008061 1.683897 1.758929 2.174728 2.169910 2.495709 2.482091 2.257809 2.301151 2.522602 2.882715 2.455921 3.285936 2.311603 2.178983 2.141689 2.315477 2.065643 2.308925 2.047859 2.441019 2.225488 2.276559 2.142133 2.464525 2.557840 2.419951 2.651245 2.717574 2.595206 2.969921 2.896879 2.909522 2.950233 2.826562 2.726651 2.783040 2.947288 2.945327 3.043905 3.046503 2.785325 2.620260 2.668816 2.787365 2.778791 2.749836 2.721923 2.751368 3.432149 2.927642 3.882381 2.948017 3.500595 5.080018 4.910461 5.180977 57.402576 57.408016 57.411942 57.412140 57.410699 57.379618 57.389012 57.370582 80.072622 80.073146 105.848354 105.845870 105.842896 6.434505453991D+02 PT2989.500S 2018-01-16T03:15:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C H H H H H H H H H H H H -0.155447 -0.349737 -0.195826 -0.374640 -0.177488 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13255 0.85912 0.97956 0.85308 1.24961 1.04109 1.07806 0.42000 0.21795 0.36658 1.13258 0.85910 0.97046 0.94854 0.96466 1.12100 1.27396 0.22398 0.38239 0.48347 1.13252 0.85920 0.97071 0.86763 1.02462 1.25337 1.10092 0.24214 0.45437 0.40863 1.15911 0.83120 0.81841 0.72627 0.95693 0.99514 1.17307 0.07487 0.19532 0.42874 1.15934 0.83084 0.84205 0.70437 0.95631 0.95316 1.11165 0.12942 0.12128 0.34029 1.17429 0.81404 0.72123 0.62823 0.88568 0.84685 0.90461 0.09102 0.00552 0.14921 1.17438 0.81410 0.72823 0.60348 0.75797 0.89675 0.92510 -0.01255 0.11423 0.12366 1.17428 0.81423 0.72181 0.65502 0.83769 0.93845 0.88663 0.07918 0.18971 0.12654 1.17429 0.81421 0.72331 0.62961 0.87314 0.92011 0.86693 0.08731 0.18704 0.12130 1.17428 0.81428 0.72161 0.63167 0.91584 0.86712 0.87877 0.19260 0.09120 0.13119 1.17430 0.81427 0.72248 0.62890 0.86045 0.87292 0.92264 0.10058 0.09279 0.19060 1.17452 0.81407 0.78832 0.26791 0.82902 0.86741 0.78803 0.08323 0.06766 0.13651 1.17442 0.81441 0.79319 0.10613 0.87274 0.83829 0.80534 0.06232 0.14234 0.15484 0.51036 0.22156 0.51583 0.24773 0.50951 0.24706 0.51343 0.28896 0.51406 0.28156 0.51180 0.26904 0.51194 0.25221 0.51440 0.27882 0.51315 0.29680 0.51384 0.27392 0.48933 0.18026 0.46188 0.15691 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.197594 -0.360126 -0.314130 -0.359069 -0.148711 -0.220688 -0.125359 -0.423525 -0.397236 -0.418573 -0.379921 0.183307 0.235982 0.268076 0.236447 0.243426 0.197614 0.204383 0.219159 0.235850 0.206779 0.190053 0.212239 0.330409 0.381208 0.00000 -1.40653917e+00 1.88001503e+00 -7.83657769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5751 4.7785 -1.9919 6.2915 -80.4876 -83.6375 -74.5836 -2.4420 -0.5354 1.0070 -0.9180 -4.0679 4.9859 -2.4420 -0.5354 1.0070 3.7723 50.8216 -17.4814 3.1697 -17.2474 -3.1421 8.4960 2.4096 -18.5523 -1.2740 -1771.5884 -831.6575 -302.1903 -53.0727 -6.2335 42.2792 0.6829 -25.0705 3.5698 -448.2065 -329.9557 -184.3956 -8.7483 -20.4014 4.7516 0 -646.4135792 4.3E-9 1.44E-4 -0.6825179,-3.0244123,3.7069302,-1.815576,-0.3980882,0.7486432 C01 [X(C8H12N2O3)] -1.4065392 1.880015 -0.7836578 @ -0.000019206 -0.000135125 0.000106006 -0.000177179 0.000287219 -0.000192140 0.000260316 0.000073584 -0.000016723 0.000067626 -0.000191288 0.000404399 0.000446807 0.000259081 0.000241799 -0.000147758 -0.000016587 0.000218701 0.000201527 -0.000020298 -0.000211180 0.000056684 0.000096141 0.000034711 -0.000076346 0.000002691 0.000064235 0.000023789 0.000000528 -0.000059550 0.000042268 -0.000035750 -0.000000310 0.000168189 0.000013335 -0.000283893 -0.000594536 -0.000001716 -0.000077323 0.000063690 -0.000025112 -0.000051008 -0.000032395 0.000004465 -0.000023645 0.000040684 -0.000005091 -0.000025395 0.000004533 -0.000000709 -0.000032139 -0.000011086 -0.000022492 0.000000334 -0.000001175 -0.000021826 0.000005656 0.000020795 -0.000023446 -0.000002668 0.000010150 -0.000027385 -0.000038192 -0.000023813 -0.000020295 -0.000000816 -0.000005405 -0.000042972 -0.000008880 -0.000057935 0.000010128 -0.000012125 -0.000260224 -0.000157080 -0.000039854 172.0972 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241420 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20481.inp" -scrdir="/scratch/" chk=000241420-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241420 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000583 0.000143 0.015922 0.003700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.013452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.1619559900 154 360 154 49 49 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 25 25 25 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 0 172.0972 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767309 0.000000 4.653502 2.632712 0.000000 4.145672 3.648071 2.358872 0.000000 2.339691 1.442431 2.320172 2.366081 0.000000 2.483504 3.793353 4.149730 2.468868 2.453793 0.000000 3.710041 4.212592 3.692846 1.484173 2.786638 1.551598 0.000000 2.885918 4.972366 5.640174 3.852250 3.774244 1.548272 2.562504 0.000000 4.127361 4.671868 4.355712 2.519590 3.431646 2.578029 1.551444 2.990934 0.000000 3.414030 5.367519 6.087283 4.346406 4.270483 2.571929 2.984560 1.546271 2.547405 0.000000 4.408804 5.699570 5.803477 3.879146 4.492252 3.002795 2.552594 2.554981 1.547911 1.545945 0.000000 1.254206 2.435545 3.651146 2.894356 1.406137 1.547048 2.570720 2.549717 3.212366 3.197214 3.817525 0.000000 3.681995 2.409217 1.272242 1.372064 1.427327 2.891903 2.500282 4.372893 3.287216 4.858557 4.652528 2.548364 0.000000 2.980021 4.117100 4.285438 2.716143 2.851297 1.110723 2.166294 2.177822 3.512129 3.514098 3.961812 2.130281 3.135690 0.000000 4.583299 5.229470 4.449058 2.097342 3.791140 2.160825 1.107069 2.832717 2.173426 3.381081 2.808553 3.495254 3.348733 2.411597 0.000000 2.552145 5.049284 6.140240 4.629130 4.058801 2.168581 3.503664 1.103849 3.974051 2.186519 3.510054 2.678885 4.915722 2.540397 3.837721 0.000000 3.914989 5.886974 6.233668 4.208623 4.602974 2.170283 2.865605 1.108626 3.429626 2.184072 2.849542 3.483509 4.973885 2.421956 2.689181 1.786073 0.000000 5.175613 5.355912 4.549850 2.769177 4.163181 3.525605 2.182703 3.996787 1.106921 3.514622 2.199690 4.192547 3.678174 4.327419 2.487866 5.026090 4.261375 0.000000 3.717095 3.980019 4.006184 2.747955 2.964969 2.866409 2.183522 3.394547 1.108152 2.820661 2.184464 2.924386 3.040909 3.882095 3.087119 4.188458 4.098162 1.780902 0.000000 2.879466 4.815761 5.911157 4.545110 3.947917 2.870798 3.402151 2.178927 2.828446 1.107271 2.184711 2.918670 4.757519 3.893297 4.068128 2.478017 3.092234 3.841791 2.650197 0.000000 4.197767 6.380098 7.190535 5.399382 5.332472 3.519941 3.986143 2.179818 3.508951 1.106160 2.188832 4.176789 5.956104 4.332952 4.202176 2.534012 2.485375 4.360613 3.831309 1.775875 0.000000 5.188826 6.528497 6.366616 4.208026 5.219605 3.397583 2.829327 2.835717 2.186020 2.184744 1.110227 4.527214 5.211210 4.149262 2.631609 3.851046 2.681074 2.516574 3.099393 3.098957 2.504809 0.000000 5.071562 6.261426 6.429426 4.692066 5.191024 4.013791 3.509507 3.516640 2.183244 2.193249 1.106077 4.603422 5.367997 5.022561 3.812291 4.353587 3.855225 2.532797 2.503265 2.510616 2.537761 1.778233 0.000000 5.165345 4.435622 2.567085 1.021135 3.280493 3.392158 2.186855 4.692952 3.026947 5.125689 4.423598 3.914489 2.033320 3.527185 2.416484 5.538180 4.897992 2.899900 3.368342 5.403830 6.140566 4.598766 5.168558 0.000000 3.724953 1.014309 1.958744 3.606505 1.913165 4.350946 4.493320 5.674446 4.997782 6.079714 6.208872 3.195789 2.241073 4.584582 5.458881 5.864145 6.509505 5.507879 4.338097 5.601549 7.135961 6.986298 6.763478 4.206357 0.000000 C8H12N2O3 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 0 172.0972 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,4,5,1,3,2/CRV:7.3,8.3,11.1,12.1/rA:25O1OO1NNCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s2;;s4s6;s6;s7;s8;s9s10;s1s5s6;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3254051 0.6792239 0.5239253 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= 5253 NPrTT= 26874 LenC2= 5012 LenP2D= 17694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.79D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.042452029596 -645.605894010709 0.436558018887 -646.136052963942 -0.530158953233 -646.403385906754 -0.267332942812 -646.403935026671 -0.000549119917 -646.412743625419 -0.008808598748 -646.413197538703 -0.000453913285 -646.413334578525 -0.000137039822 -646.413343982344 -0.000009403818 -646.413344931383 -0.000000949039 -646.413662731445 -0.000317800063 -646.413663711373 -0.000000979928 -646.413663606042 0.000000105332 -646.413663772886 -0.000000166845 -646.413663775495 -0.000000002609 -646.413663778775 -0.000000003280 -646.413663778809 -0.000000000034 -646.413663778822 -0.000000000013 -646.413663778821 0.000000000001 -646.413663779 19 6.434501758009e+02 -3.232887443319e+03 1.081861647750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097357. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.79D+02 6.92D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 9.23D+01 2.26D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 6.20D-01 9.92D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 4.28D-04 2.42D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 5.97D-08 2.70D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 8.79D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.44D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.709 -6.549 109.580 -6.696 -3.802 77.894 221.054 -27.045 217.043 -22.220 -18.780 132.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.400S 2018-01-16T03:20:42.000+01:00 -18.81433 -18.76803 -18.75724 -14.10248 -14.05523 -10.05740 -10.02315 -9.97547 -9.93970 -9.91589 -9.90899 -9.90884 -9.90114 -1.03523 -0.97283 -0.95511 -0.89314 -0.81111 -0.77450 -0.70346 -0.69176 -0.62906 -0.60436 -0.57787 -0.54732 -0.52059 -0.50098 -0.47781 -0.45904 -0.43500 -0.42471 -0.41022 -0.39415 -0.38639 -0.38071 -0.37089 -0.35973 -0.35326 -0.34252 -0.33677 -0.32501 -0.30329 -0.29706 -0.29155 -0.28622 -0.25915 -0.24307 -0.22022 -0.20919 -0.06975 -0.00810 -0.00239 0.03883 0.06732 0.07956 0.08888 0.09582 0.10115 0.10610 0.11584 0.11987 0.14102 0.14764 0.14977 0.15894 0.16140 0.17202 0.17912 0.18937 0.19698 0.20415 0.20764 0.20816 0.23458 0.24619 0.25696 0.26612 0.28225 0.28835 0.30064 0.30785 0.31560 0.33199 0.34622 0.35899 0.37595 0.38265 0.38452 0.41132 0.42100 0.42966 0.43911 0.44814 0.45810 0.46513 0.46869 0.49829 0.50391 0.52065 0.55467 0.57534 0.59766 0.62048 0.64661 0.66918 0.69431 0.70987 0.74190 0.75326 0.77702 0.79697 0.81659 0.83283 0.83365 0.85965 0.87165 0.89816 0.91453 0.94172 0.95675 0.97815 0.98297 0.98949 1.03240 1.04544 1.05872 1.09982 1.11472 1.15889 1.16437 1.17922 1.19142 1.23049 1.29433 1.37007 1.39785 1.41478 1.49690 1.62771 1.67232 1.71003 22.33546 22.43292 22.48903 22.57721 22.59337 22.64265 22.66079 22.66106 31.43713 31.47198 41.47175 41.51519 41.54964 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.197647 -0.360132 -0.314130 -0.359134 -0.148742 -0.220873 -0.125201 -0.423535 -0.397411 -0.418633 -0.379939 0.183526 0.235963 0.268054 0.236467 0.243427 0.197669 0.204404 0.219224 0.235875 0.206781 0.190106 0.212252 0.330417 0.381210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.197647 0.021078 -0.314130 -0.028717 -0.148742 0.047182 0.111266 0.017562 0.026217 0.024023 0.022419 0.183526 0.235963 0.00000 -1.52148649e+00 -1.83290034e+00 6.72900988e-01 1.28708898e+02 -6.54933914e+00 1.09580208e+02 -6.69608458e+00 -3.80172632e+00 7.78935152e+01 -13.8868 -0.0005 -0.0005 -0.0004 7.3080 33.1295 78.7825 91.7858 121.1102 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 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 77.7124 91.7011 120.9315 162.5185 222.0446 264.0519 307.6526 332.4524 349.4793 358.8270 369.3611 447.0749 459.8857 474.0799 498.7637 529.7540 541.8884 570.9739 632.2656 692.5068 737.6067 748.1406 785.9243 834.0774 864.0894 895.8374 910.2775 946.1337 996.2901 1035.7833 1055.0371 1075.1246 1105.3850 1109.1906 1117.5855 1147.6235 1183.5842 1209.5257 1229.4990 1245.7065 1278.1304 1293.7409 1309.9122 1326.9505 1336.7614 1342.2980 1352.4289 1355.0441 1394.6906 1398.6765 1452.0464 1454.7223 1466.7678 1470.6330 1477.9781 1622.9961 1652.4555 2966.2973 2967.9843 2983.0686 2989.2326 2992.3077 3010.2023 3039.7326 3045.8796 3054.7394 3069.5459 3235.7838 3562.8332 6.7822 4.7272 7.6269 2.7841 5.7916 2.8314 4.1799 2.8174 4.8239 3.4142 4.8320 3.1672 1.2872 2.6528 4.4316 1.3920 2.2564 4.9584 5.8228 7.1614 3.5674 2.9089 2.4935 1.9276 2.4902 2.8395 1.6000 2.7774 2.4862 2.7569 1.5717 1.7722 1.3101 2.2178 2.5329 2.7072 3.3684 1.5397 1.4153 1.3599 1.3171 1.8105 1.3393 1.9116 1.4118 1.4161 1.4701 1.5004 2.4274 1.5891 1.4838 1.0903 1.0909 1.0836 1.0917 9.6636 6.3715 1.0794 1.0651 1.0611 1.0690 1.0613 1.0862 1.0957 1.1021 1.1014 1.0985 1.0643 1.0775 0.0241 0.0234 0.0657 0.0433 0.1682 0.1163 0.2331 0.1835 0.3471 0.2590 0.3884 0.3730 0.1604 0.3513 0.6495 0.2302 0.3904 0.9524 1.3714 2.0235 1.1435 0.9593 0.9075 0.7901 1.0955 1.3426 0.7811 1.4649 1.4540 1.7426 1.0307 1.2069 0.9432 1.6076 1.8639 2.1007 2.7802 1.3271 1.2605 1.2433 1.2677 1.7854 1.3540 1.9832 1.4864 1.5033 1.5842 1.6232 2.7820 1.8316 1.8433 1.3594 1.3828 1.3808 1.4051 14.9977 10.2507 5.5960 5.5278 5.5634 5.6280 5.5989 5.7988 5.9649 6.0242 6.0552 6.0982 6.5656 8.0587 0.1256 1.8173 0.8490 0.9988 2.0893 1.9547 4.6457 1.0983 28.4836 2.7620 9.5188 0.8648 139.9131 16.4772 13.1971 48.5074 22.7681 2.5040 8.0348 66.0668 7.0933 1.6879 1.3314 31.0490 3.3049 37.8334 1.9526 22.8376 15.6762 10.0230 1.7344 2.5664 4.4693 29.8312 24.1897 2.9983 215.9675 12.0308 5.8255 1.9097 1.6282 5.5817 5.4635 10.1352 3.6389 3.2523 2.8402 3.0220 160.0975 50.5877 169.4131 20.5196 9.5170 13.6439 11.5891 423.2787 154.2141 15.5117 36.3066 25.5726 24.5194 22.9599 26.6228 45.3354 35.8419 63.7712 18.2825 73.9363 52.9059 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.09 0.09 0.34 -0.16 -0.07 -0.26 -0.06 -0.01 -0.09 0.01 0.03 0.18 -0.10 -0.04 -0.10 -0.04 0.01 0.06 0.00 0.01 0.09 -0.04 0.01 -0.09 0.11 -0.04 0.05 0.11 0.00 -0.16 0.12 -0.01 -0.11 0.00 0.03 0.14 -0.04 -0.01 -0.01 -0.14 0.04 0.09 -0.03 0.01 0.07 -0.06 0.01 -0.09 -0.12 0.01 -0.15 0.11 -0.05 0.11 0.19 -0.09 0.08 0.21 -0.03 -0.11 0.12 0.02 -0.28 0.03 0.02 -0.16 0.22 -0.03 -0.15 0.03 0.05 0.27 -0.14 -0.04 -0.25 0.11 0.09 0.12 0.11 0.07 0.19 -0.05 -0.04 -0.19 -0.01 0.03 -0.04 0.05 0.04 0.04 -0.02 0.05 -0.07 -0.01 0.02 0.03 -0.01 0.07 -0.15 -0.09 -0.14 0.09 -0.04 -0.10 -0.11 -0.09 -0.16 0.11 0.05 0.05 0.02 -0.02 0.01 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