Gaussian 09 GINC-KIMIK2031 CBGUSER 000078625 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10911.inp" -scrdir="/scratch/" chk=000078625.chk nprocshared=4 mem=7GB #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 000078625 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 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 1 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 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 2 8 9 5 6 6 7 10 5 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4104 1.4493 1.4495 1.3949 1.3948 1.3949 1.3949 1.4915 1.3949 1.3948 1.4913 1.0869 1.0869 1.0875 1.095 1.0959 1.096 1.0958 1.0959 1.0951 1.0953 1.0945 1.0954 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 5 6 6 7 5 5 7 2 2 4 2 2 3 3 3 4 1 1 1 15 15 16 1 1 1 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 9 9 5 6 6 7 10 10 7 11 11 4 12 12 3 13 13 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.419 120.4219 119.156 120.0231 119.9794 119.9975 119.9961 120.0142 119.9896 119.9939 120.0042 120.0018 120.0052 121.179 118.8131 120.0008 121.2195 118.7741 120.0064 119.9975 119.9955 110.7583 111.1436 111.4912 107.4536 109.1487 106.6741 111.0984 111.5124 110.7706 106.6435 107.4772 109.1668 111.0351 110.0628 111.3005 108.7749 106.9672 108.5978 111.303 111.0378 110.0656 106.9644 108.5917 108.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 6 6 1 1 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 7 7 11 11 5 5 11 11 5 5 5 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 11 11 5 6 5 6 15 16 17 15 16 17 18 19 20 18 19 20 4 12 4 12 3 13 3 13 2 13 2 13 4 14 4 14 21 22 23 21 22 23 2 12 2 12 3 14 3 14 24 25 26 24 25 26 30.0087 -149.9875 -150.6424 29.3614 -79.6273 160.9996 42.1247 101.0157 -18.3575 -137.2324 160.8393 42.0189 -79.7793 -19.8036 -138.624 99.5777 -179.9865 0.6119 0.0098 -179.3919 179.9962 0.8658 0.0 -179.1304 -0.0003 179.1512 179.9116 -0.9369 -0.0091 -179.7555 -179.921 0.3326 -33.9718 86.5294 -153.0187 145.9401 -93.5587 26.8932 -0.0192 179.3965 179.9069 -0.6773 0.0189 179.7652 -179.9073 -0.1609 153.2911 34.2443 -86.2612 -26.7828 -145.8295 93.6649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4467 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.50D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00259 0.00880 0.01026 0.01148 0.01624 0.01659 0.01820 0.02012 0.02118 0.02156 0.02159 0.02162 0.02168 0.02239 0.06960 0.07186 0.07215 0.07231 0.07280 0.07283 0.07423 0.07505 0.15454 0.15897 0.15981 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16041 0.16140 0.16402 0.16777 0.22108 0.23472 0.23815 0.24947 0.24997 0.24997 0.27878 0.30460 0.33293 0.33489 0.34099 0.34125 0.34146 0.34176 0.34199 0.34202 0.34215 0.34226 0.34250 0.34297 0.34448 0.35056 0.35214 0.35366 0.35789 0.38394 0.39366 0.42397 0.42680 0.45992 0.46485 0.46741 0.48891 0.50069 RFO step: Lambda=-5.60107991D-08. 1 2 3 0.00368278 0.00001224 0.00000000 0.00001173 0.00000038 0.00000038 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 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 2.65201 2.77033 2.77028 2.70183 2.70181 2.66961 2.67777 2.87482 2.66954 2.67780 2.87479 2.06869 2.06868 2.07325 2.09803 2.08218 2.09759 2.08219 2.09842 2.09718 2.08788 2.09343 2.08713 2.08721 2.08784 2.09343 2.09567 2.09583 2.09149 2.11153 2.11173 2.05991 2.08645 2.09454 2.10209 2.08644 2.09464 2.10198 2.11499 2.09815 2.07004 2.11496 2.09826 2.06995 2.10356 2.08987 2.08975 1.95470 1.91056 1.95327 1.88194 1.87916 1.88137 1.91056 1.95621 1.95176 1.88209 1.88121 1.87917 1.94798 1.93844 1.94410 1.87246 1.88531 1.87208 1.94402 1.94810 1.93836 1.88538 1.87196 1.87254 -0.01369 3.12138 -3.13418 0.00089 -1.05290 -3.13922 1.05927 2.06764 -0.01867 -2.10337 -3.12271 1.07302 -1.03917 0.03994 -2.04753 2.12347 3.14108 0.00272 0.00582 -3.13254 -3.14113 -0.00521 -0.00587 3.13005 0.00792 -3.12809 -3.11802 0.02916 -0.00982 3.13021 3.11605 -0.02711 -0.55513 1.53353 -2.66405 2.60226 -1.59226 0.49334 -0.00782 3.13060 3.11705 -0.02773 0.00977 -3.13026 -3.11502 0.02813 2.66227 0.55324 -1.53556 -0.49620 -2.60524 1.58915 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00020 -0.00029 -0.00026 0.00010 0.00013 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00011 -0.00012 0.00003 0.00012 -0.00013 0.00011 -0.00013 0.00014 0.00007 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00012 -0.00009 0.00018 0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00004 0.00005 -0.00009 0.00001 0.00012 -0.00013 0.00002 0.00016 -0.00017 0.00000 0.00001 0.00000 0.00020 0.00019 0.00023 -0.00016 -0.00038 -0.00010 0.00015 0.00042 0.00007 -0.00006 -0.00025 -0.00036 0.00014 -0.00011 0.00008 -0.00008 0.00006 -0.00010 -0.00007 0.00006 0.00013 0.00003 -0.00011 -0.00005 -0.00307 -0.00321 -0.00133 -0.00147 0.00256 0.00251 0.00237 0.00082 0.00077 0.00063 0.00283 0.00253 0.00265 0.00457 0.00427 0.00439 -0.00022 -0.00029 -0.00009 -0.00016 0.00009 0.00018 -0.00005 0.00005 0.00017 0.00007 0.00017 0.00007 -0.00015 -0.00019 -0.00015 -0.00019 0.00361 0.00353 0.00339 0.00362 0.00353 0.00339 0.00010 0.00017 0.00005 0.00012 0.00002 0.00006 0.00007 0.00011 -0.00290 -0.00293 -0.00300 -0.00295 -0.00298 -0.00305 -0.00001 -0.00004 -0.00007 -0.00003 -0.00006 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00006 0.00000 0.00005 0.00004 -0.00004 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00006 -0.00010 0.00001 0.00009 -0.00012 0.00003 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00000 0.00007 -0.00004 -0.00014 0.00010 0.00014 -0.00018 -0.00001 -0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00005 0.00001 -0.00007 0.00001 0.00003 -0.00004 0.00001 -0.00005 0.00004 -0.00058 -0.00032 0.00116 0.00142 -0.00027 -0.00043 -0.00030 -0.00200 -0.00216 -0.00203 0.00006 -0.00009 0.00000 0.00179 0.00164 0.00173 0.00029 0.00032 0.00004 0.00007 -0.00031 -0.00018 -0.00006 0.00006 0.00005 -0.00007 0.00005 -0.00007 -0.00002 -0.00008 -0.00002 -0.00007 0.00448 0.00456 0.00446 0.00448 0.00456 0.00445 -0.00001 -0.00005 -0.00007 -0.00010 0.00000 0.00006 0.00006 0.00012 -0.00360 -0.00365 -0.00369 -0.00366 -0.00370 -0.00374 -0.00021 -0.00033 -0.00034 0.00008 0.00007 -0.00002 -0.00002 -0.00008 -0.00001 -0.00005 -0.00004 -0.00008 -0.00006 0.00003 0.00017 -0.00009 0.00006 -0.00009 0.00017 0.00004 -0.00004 0.00005 0.00002 0.00004 -0.00004 0.00002 -0.00007 -0.00020 0.00019 0.00011 -0.00006 -0.00005 0.00004 0.00009 -0.00013 0.00004 0.00008 -0.00012 -0.00001 0.00013 -0.00012 0.00000 0.00012 -0.00012 -0.00002 0.00002 0.00000 0.00024 0.00026 0.00022 -0.00009 -0.00042 -0.00024 0.00025 0.00056 -0.00011 -0.00007 -0.00026 -0.00040 0.00018 -0.00012 0.00006 -0.00003 0.00007 -0.00016 -0.00006 0.00009 0.00009 0.00004 -0.00016 -0.00001 -0.00364 -0.00353 -0.00016 -0.00005 0.00229 0.00208 0.00207 -0.00118 -0.00139 -0.00140 0.00288 0.00244 0.00265 0.00636 0.00592 0.00613 0.00006 0.00003 -0.00005 -0.00008 -0.00022 0.00000 -0.00011 0.00011 0.00022 0.00000 0.00022 0.00000 -0.00017 -0.00027 -0.00017 -0.00027 0.00809 0.00809 0.00784 0.00809 0.00809 0.00784 0.00009 0.00012 -0.00002 0.00001 0.00002 0.00011 0.00013 0.00022 -0.00650 -0.00658 -0.00669 -0.00661 -0.00668 -0.00679 2.65181 2.77000 2.76994 2.70191 2.70187 2.66959 2.67775 2.87474 2.66953 2.67775 2.87475 2.06861 2.06862 2.07328 2.09820 2.08209 2.09765 2.08210 2.09859 2.09723 2.08784 2.09348 2.08715 2.08725 2.08781 2.09345 2.09561 2.09564 2.09168 2.11164 2.11167 2.05987 2.08648 2.09463 2.10196 2.08648 2.09472 2.10185 2.11498 2.09828 2.06992 2.11496 2.09838 2.06983 2.10354 2.08989 2.08975 1.95494 1.91082 1.95349 1.88185 1.87873 1.88113 1.91081 1.95677 1.95164 1.88203 1.88095 1.87876 1.94816 1.93832 1.94416 1.87243 1.88538 1.87191 1.94396 1.94819 1.93845 1.88543 1.87180 1.87253 -0.01733 3.11786 -3.13434 0.00084 -1.05061 -3.13713 1.06134 2.06646 -0.02006 -2.10478 -3.11982 1.07546 -1.03652 0.04629 -2.04161 2.12960 3.14114 0.00275 0.00577 -3.13262 -3.14135 -0.00521 -0.00598 3.13016 0.00814 -3.12809 -3.11780 0.02916 -0.00999 3.12994 3.11587 -0.02738 -0.54704 1.54163 -2.65620 2.61035 -1.58417 0.50119 -0.00772 3.13072 3.11703 -0.02771 0.00979 -3.13014 -3.11490 0.02836 2.65577 0.54666 -1.54225 -0.50281 -2.61192 1.58236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.014773 0.003683 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.654318e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 2 8 9 5 6 6 7 10 5 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4034 1.466 1.466 1.4297 1.4297 1.4127 1.417 1.5213 1.4127 1.417 1.5213 1.0947 1.0947 1.0971 1.1102 1.1018 1.11 1.1018 1.1104 1.1098 1.1049 1.1078 1.1045 1.1045 1.1048 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 5 6 6 7 5 5 7 2 2 4 2 2 3 3 3 4 1 1 1 15 15 16 1 1 1 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 9 9 5 6 6 7 10 10 7 11 11 4 12 12 3 13 13 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.0732 120.0824 119.8334 120.9816 120.993 118.0244 119.5447 120.0083 120.4409 119.5443 120.0142 120.4345 121.1799 120.2153 118.6045 121.1783 120.2214 118.5995 120.5251 119.741 119.7339 111.9959 109.467 111.9143 107.8273 107.6677 107.7948 109.4668 112.0826 111.8275 107.836 107.7856 107.6684 111.611 111.0645 111.3888 107.2838 108.0204 107.2622 111.3843 111.6181 111.0599 108.0245 107.2554 107.2884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 6 6 1 1 5 5 7 7 10 10 6 6 10 10 6 6 6 7 7 7 7 7 11 11 5 5 11 11 5 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 11 5 6 5 6 15 16 17 15 16 17 18 19 20 18 19 20 4 12 4 12 3 13 3 13 2 13 2 13 4 14 4 14 21 22 23 21 22 23 2 12 2 12 3 14 3 14 24 25 26 24 25 -0.7843 178.8421 -179.5754 0.051 -60.3269 -179.8639 60.6916 118.4672 -1.0698 -120.5143 -178.9178 61.4793 -59.5399 2.2881 -117.3147 121.6661 179.9706 0.1557 0.3334 -179.4815 -179.9736 -0.2986 -0.3365 179.3385 0.4539 -179.2262 -178.6491 1.6708 -0.5628 179.3476 178.5363 -1.5533 -31.8069 87.865 -152.6386 149.0982 -91.2299 28.2666 -0.4478 179.37 178.5937 -1.5886 0.5597 -179.3507 -178.4776 1.612 152.5369 31.6981 -87.9813 -28.4303 -149.2691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 134.1137 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410401 0.000000 3.705009 2.416000 0.000000 3.705405 2.416065 2.416007 0.000000 2.429719 1.394856 2.789687 1.394902 0.000000 2.429173 1.394843 1.394902 2.789787 2.415921 0.000000 4.200105 2.789704 1.394893 1.394782 2.415863 2.415985 0.000000 1.449336 2.481892 4.856339 4.284686 2.912770 3.702643 5.089950 0.000000 1.449467 2.482042 4.282023 4.858406 3.705485 2.909115 5.089732 2.499693 0.000000 4.929165 3.782001 1.491458 3.781775 4.281144 2.500306 2.499989 6.168167 5.213730 0.000000 4.929432 3.781791 3.781725 1.491275 2.500020 4.281062 2.499887 5.217793 6.171259 4.998934 0.000000 2.679160 2.167211 3.876401 2.142090 1.086913 3.408699 3.392704 2.634568 4.037264 5.367832 2.685998 0.000000 2.679003 2.167626 2.141672 3.876460 3.408948 1.086918 3.392538 4.032526 2.629220 2.685659 5.367702 4.320859 0.000000 5.287611 3.877211 2.155286 2.155165 3.401418 3.401535 1.087513 6.149580 6.150112 2.706827 2.706816 4.287563 4.287270 0.000000 2.103496 2.930828 5.318368 4.339894 2.975660 4.278419 5.343106 1.095041 3.100976 6.712652 5.049973 2.365005 4.743567 6.367586 0.000000 2.108872 3.379635 5.697111 5.353386 3.987665 4.438424 6.077465 1.095879 2.587973 6.906462 6.310999 3.720503 4.538854 7.147817 1.766331 0.000000 2.113190 2.694146 4.848054 4.108391 2.873554 3.857649 4.949914 1.095963 3.328028 6.168277 4.931991 2.579130 4.292716 5.952088 1.785380 1.758213 0.000000 2.108366 3.378935 5.350087 5.698423 4.440467 3.983706 6.076453 2.591309 1.095792 6.306313 6.908992 4.543200 3.715551 7.147688 3.033402 2.301591 3.566375 0.000000 2.113522 2.694085 4.101556 4.852689 3.863850 2.864381 4.949115 3.334473 1.095910 4.921008 6.175847 4.304062 2.564665 5.953296 3.713981 3.567491 4.188136 1.757751 0.000000 2.103807 2.932293 4.341293 5.319779 4.279740 2.977170 5.344565 3.090827 1.095099 5.051609 6.713701 4.744081 2.367049 6.368965 3.913178 3.020357 3.692854 1.766575 1.785585 0.000000 4.974747 4.033836 2.144065 4.512727 4.784477 2.669196 3.349221 6.330624 4.947729 1.095348 5.816244 5.852913 2.466702 3.669870 6.901561 6.957924 6.488338 6.012837 4.521657 4.713412 0.000000 5.330731 4.248097 2.131275 4.283494 4.769556 2.990491 3.040656 6.469539 5.654790 1.094490 5.454913 5.837479 3.055115 3.165920 7.131214 7.150830 6.322989 6.745384 5.534272 5.322684 1.780280 0.000000 5.772890 4.533226 2.147358 4.018937 4.788557 3.374974 2.644295 6.990192 6.110226 1.095355 5.008309 5.850527 3.688996 2.434599 7.426135 7.798615 6.985702 7.189606 5.715404 6.046526 1.760639 1.778313 0.000000 5.774427 4.534120 4.019218 2.147231 3.375560 4.789360 2.643925 6.207596 6.912057 5.007975 1.095359 3.687282 5.853165 2.433390 6.039495 7.301488 5.973932 7.702690 6.782572 7.434146 5.855586 5.517574 4.777357 0.000000 4.976849 4.034892 4.512754 2.143898 2.670093 4.785186 3.348668 5.096469 6.223356 5.815692 1.095297 2.463099 5.856144 3.668726 4.703041 6.178046 4.920391 6.824495 6.215688 6.911486 6.526543 6.360569 5.854123 1.760569 0.000000 5.328071 4.245624 4.283166 2.131153 2.988299 4.767912 3.041363 5.426640 6.663319 5.455884 1.094494 3.061083 5.831361 3.168162 5.334933 6.487775 4.925434 7.386314 6.819920 7.116516 6.361285 5.713911 5.520478 1.778252 1.780248 0.000000 1.4919705 0.8523900 0.5633214 -9.89035 -9.87352 -9.87349 -9.87208 -9.87198 -9.86777 -0.85228 -0.76709 -0.70076 -0.68023 -0.65452 -0.61529 -0.60099 -0.58437 -0.50199 -0.50144 -0.45193 -0.43108 -0.41454 -0.40820 -0.38539 -0.37094 -0.36674 -0.36103 -0.35491 -0.34912 -0.34321 -0.33353 -0.32697 -0.31401 -0.29554 -0.29064 -0.28015 -0.22213 -0.19536 -0.14543 -0.01209 -0.00098 0.09006 0.09310 0.10418 0.10662 0.10820 0.12027 0.12770 0.14579 0.14770 0.15144 0.16418 0.16694 0.17210 0.17609 0.17874 0.17987 0.18918 0.19898 0.21076 0.21687 0.23063 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -13.99474 -9.92065 -9.91294 -9.91283 -9.89037 -9.89035 -9.87352 -9.87349 -9.87208 -9.87198 -9.86777 -0.85228 -0.76709 -0.70076 -0.68023 -0.65452 -0.61529 -0.60099 -0.58437 -0.50199 -0.50144 -0.45193 -0.43108 -0.41454 -0.40820 -0.38539 -0.37094 -0.36674 -0.36103 -0.35491 -0.34912 -0.34321 -0.33353 -0.32697 -0.31401 -0.29554 -0.29064 -0.28015 -0.22213 -0.19536 -0.14543 -0.01209 -0.00098 0.09006 0.09310 0.10418 0.10662 0.10820 0.12027 0.12770 0.14579 0.14770 0.15144 0.16418 0.16694 0.17210 0.17609 0.17874 0.17987 0.18918 0.19898 0.21076 0.21687 0.23063 0.25159 0.26134 0.26498 0.26753 0.27634 0.29419 0.29839 0.31077 0.31832 0.32945 0.33291 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2.852704 5.184940 3.294742 1.109782 4.919005 6.594018 4.671495 2.302563 6.206339 4.170943 3.364002 3.785780 1.786815 1.792410 0.000000 5.054768 4.121224 2.184748 4.609904 4.875698 2.712511 3.420999 6.456507 4.971665 1.104858 5.947421 5.953356 2.485466 3.741262 6.745334 7.123955 6.892167 6.042829 4.538715 4.694778 0.000000 5.432732 4.350479 2.180130 4.358104 4.853019 3.060513 3.093732 6.754410 5.559708 1.107796 5.543985 5.926789 3.137503 3.212442 7.168410 7.511854 6.910895 6.634762 5.465247 5.067094 1.781911 0.000000 5.859605 4.628690 2.181669 4.103998 4.872921 3.421821 2.705035 7.104992 6.167879 1.104463 5.124647 5.944324 3.724907 2.493190 7.252032 7.953596 7.374404 7.268322 5.867325 5.969226 1.787609 1.781346 0.000000 5.859217 4.628554 4.104362 2.181631 3.421517 4.873069 2.705469 6.165723 7.106000 5.125214 1.104505 3.724743 5.944285 2.493801 5.850978 7.265284 5.980630 7.955288 7.266856 7.362056 6.006707 5.620883 4.910834 0.000000 5.054407 4.121243 4.610485 2.184807 2.712238 4.876080 3.421555 4.968965 6.457759 5.948147 1.104838 2.485206 5.953585 3.741841 4.524904 6.038914 4.702338 7.126109 6.758642 6.881741 6.697207 6.474999 6.007372 1.787674 0.000000 5.433301 4.350758 4.356743 2.180058 3.061326 4.852414 3.092315 5.563782 6.752294 5.542451 1.107797 3.138604 5.926515 3.210286 5.457205 6.641593 5.083876 7.507317 7.179062 6.896137 6.473273 5.784376 5.618196 1.781304 1.781950 0.000000 1.4385416 0.8466470 0.5403202 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4454 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.927899660769 -444.022607465929 -0.094707805160 -444.174833193564 -0.152225727635 -444.173089130761 0.001744062803 -444.182694694154 -0.009605563393 -444.182811310040 -0.000116615887 -444.182817986043 -0.000006676003 -444.182803099789 0.000014886254 -444.182803160120 -0.000000060332 -444.182803381166 -0.000000221045 -444.182803428524 -0.000000047358 -444.182803433130 -0.000000004606 -444.182803433328 -0.000000000198 -444.182803433352 -0.000000000024 -444.182803433364 -0.000000000012 -444.182803433 15 4.425031863509e+02 -2.237594419279e+03 7.478786403242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06102262e-01 8.63176715e-04 4.42656305e-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 26 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 1 -0.004543756 -0.000186136 -0.000447996 0.034988428 -0.000010122 0.001584421 -0.002207243 -0.006881873 -0.003145092 -0.002195894 0.006651238 -0.000144784 -0.004468068 0.013650757 0.002495055 -0.004712766 -0.013484295 -0.002400431 -0.007816868 -0.000025239 0.000365473 0.001289514 0.002491334 -0.002967414 0.001325528 -0.002228452 0.002954168 -0.003734094 -0.007206455 -0.002389019 -0.003871205 0.006628298 -0.004326723 0.004096997 0.004033695 -0.001080106 0.004154035 -0.004079584 -0.000179674 -0.006201138 -0.000074331 -0.000884111 0.002736769 0.012334811 -0.003370558 0.004634768 -0.003591033 -0.000013586 -0.004447330 0.003487199 0.004584904 0.004754462 0.003576956 -0.000085494 -0.004531971 -0.003439960 -0.004399832 0.002806740 -0.012373557 0.003530089 0.002945932 -0.006199053 -0.000389659 -0.002748494 -0.005451460 0.006596395 -0.006292215 0.000053899 -0.000179840 -0.006300931 -0.000015407 -0.000274893 0.002916830 0.006207329 -0.001279600 -0.002578027 0.006131442 0.005848307 0.034988428 0.006185784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.194372574275 -444.194381569382 -0.000008995108 -444.194381560699 0.000000008683 -444.194381578139 -0.000000017439 -444.194381580457 -0.000000002318 -444.194381580748 -0.000000000291 -444.194381580758 -0.000000000010 -444.194381580760 -0.000000000002 -444.194381581 8 4.417905563434e+02 -2.221001619645e+03 7.399753340578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -14.010216 -9.929167 -9.923062 -9.923052 -9.896139 -9.896133 -9.878723 -9.878719 -9.877051 -9.877031 -9.871193 -0.855257 -0.754298 -0.691218 -0.673294 -0.656936 -0.610925 -0.595245 -0.585975 -0.500467 -0.498895 -0.452198 -0.429357 -0.412116 -0.405576 -0.381635 -0.369859 -0.361133 -0.357341 -0.353207 -0.350927 -0.344881 -0.332327 -0.327725 -0.311605 -0.293316 -0.290845 -0.276809 -0.228170 -0.192759 -0.149458 -0.013815 -0.000759 0.077765 0.084566 0.101242 0.103038 0.106940 0.117868 0.121849 0.138156 0.143097 0.145745 0.158899 0.167616 0.173127 0.173750 0.176334 0.180341 0.186419 0.197298 0.204301 0.214205 0.224264 0.243778 0.250865 0.261821 0.270473 0.271172 0.280486 0.297670 0.305262 0.324842 0.330503 0.336237 0.344705 0.353069 0.355650 0.373455 0.381104 0.400042 0.400829 0.413362 0.431794 0.441519 0.450274 0.451862 0.455438 0.477194 0.479008 0.492353 0.503834 0.517210 0.580612 0.614439 0.642809 0.668582 0.678622 0.693841 0.709767 0.781108 0.790005 0.792742 0.850205 0.905376 0.907983 0.913798 0.975942 1.004883 1.020942 1.036238 1.042960 1.061108 1.081361 1.090892 1.108611 1.109528 1.117646 1.127420 1.132772 1.152272 1.184247 1.254802 1.255603 1.323919 1.332367 1.345766 1.457549 1.561240 22.324519 22.533279 22.575115 22.578068 22.607215 22.646725 22.654691 22.712202 22.746658 22.821300 31.564574 22.047569 15.957097 15.957482 15.958532 15.956027 15.956416 15.956016 15.956177 15.952869 15.954955 15.954235 1.822805 1.500193 1.479178 1.563745 1.425320 1.411019 1.524896 1.540562 1.498897 1.460818 1.144652 1.278968 1.277038 0.995608 1.357373 1.239980 0.913626 0.990774 0.993389 1.116538 1.210260 1.155974 1.248795 1.257773 1.057805 1.419961 1.474913 1.254969 1.179005 1.493071 1.387347 1.495329 1.444514 1.064848 1.180090 1.066628 0.986706 1.527925 1.209609 1.280661 1.130434 0.676349 0.991635 1.237229 0.985341 1.099013 1.094207 1.218489 1.195585 1.196014 1.105866 0.897856 1.579392 1.315847 1.177820 1.634032 1.351435 1.368854 1.570306 1.918343 1.446802 1.592235 1.356429 0.963124 1.318921 1.645825 2.514949 1.541895 2.253742 1.526926 2.883040 1.490603 1.895878 2.053940 1.808648 1.868230 1.798956 2.125017 2.599659 1.855504 1.623121 1.571147 2.191041 3.030057 3.082731 2.010198 2.255672 2.220554 2.363665 2.317001 2.339644 2.310240 3.082817 3.164574 3.168678 3.041707 2.887629 2.877421 2.636484 2.801092 2.678698 2.518199 2.570787 2.621684 2.666554 2.563644 2.602144 2.944487 2.991591 2.748561 2.819142 2.727460 2.578483 2.595905 2.789643 2.636783 3.028579 4.066691 57.411473 57.391040 57.412720 57.396631 57.411072 57.391451 57.389601 57.395561 57.397323 57.383881 80.069995 4.417905563434D+02 PT1234.800S 2017-06-13T08:48:16.000+02:00 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 26 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 H -0.192220 0.500242 0.521181 0.523089 -0.579900 -0.577847 -0.658162 -0.664488 -0.665918 -0.828449 -0.828264 0.242100 0.242409 0.242348 0.220266 0.224377 0.240122 0.224550 0.241192 0.219552 0.220221 0.233707 0.222827 0.222474 0.221531 0.233059 0.00000 -9.89613 -9.87872 -9.87872 -9.87705 -9.87703 -9.87119 -0.85526 -0.75430 -0.69122 -0.67329 -0.65694 -0.61093 -0.59524 -0.58598 -0.50047 -0.49890 -0.45220 -0.42936 -0.41212 -0.40558 -0.38164 -0.36986 -0.36113 -0.35734 -0.35321 -0.35093 -0.34488 -0.33233 -0.32772 -0.31160 -0.29332 -0.29085 -0.27681 -0.22817 -0.19276 -0.14946 -0.01382 -0.00076 0.07776 0.08457 0.10124 0.10304 0.10694 0.11787 0.12185 0.13816 0.14310 0.14574 0.15890 0.16762 0.17313 0.17375 0.17633 0.18034 0.18642 0.19730 0.20430 0.21420 0.22426 0.24378 0.25086 0.26182 0.27047 0.27117 0.28049 0.29767 0.30526 0.32484 0.33050 0.33624 0.34471 0.35307 0.35565 0.37345 0.38110 0.40004 0.40083 0.41336 0.43179 0.44152 0.45027 0.45186 0.45544 0.47719 0.47901 0.49235 0.50383 0.51721 0.58061 0.61444 0.64281 0.66858 0.67862 0.69384 0.70977 0.78111 0.79000 0.79274 0.85021 0.90538 0.90798 0.91380 0.97594 1.00488 1.02094 1.03624 1.04296 1.06111 1.08136 1.09089 1.10861 1.10953 1.11765 1.12742 1.13277 1.15227 1.18425 1.25480 1.25560 1.32392 1.33237 1.34577 1.45755 1.56124 22.32452 22.53328 22.57512 22.57807 22.60722 22.64673 22.65469 22.71220 22.74666 22.82130 31.56457 1 2 3 4 5 6 7 8 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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|26 H 1S|2S 1.15905 0.83126 0.80481 0.70143 0.93808 0.92408 1.23884 0.08493 0.04311 0.44467 1.17442 0.81406 0.76735 0.29749 0.82731 0.95009 0.78781 -0.08605 -0.16865 0.19557 1.17443 0.81398 0.75786 0.38685 0.91467 0.90435 0.74935 -0.24272 -0.16151 0.20304 1.17443 0.81398 0.75785 0.38687 0.91464 0.90432 0.74944 -0.24238 -0.16287 0.20412 1.17429 0.81403 0.74043 0.56979 0.91336 0.90617 0.82448 0.10241 0.20887 0.30082 1.17429 0.81403 0.74042 0.56975 0.91339 0.90590 0.82473 0.10239 0.20777 0.30179 1.17433 0.81403 0.74289 0.56777 0.91938 0.90335 0.80995 0.26130 0.14860 0.27763 1.17426 0.81439 0.73331 0.70187 0.90142 0.83328 0.94901 0.19662 0.12235 0.21849 1.17426 0.81439 0.73331 0.70184 0.90113 0.83368 0.94891 0.19636 0.12263 0.21845 1.17420 0.81431 0.72359 0.73264 0.91766 0.88885 0.92114 0.23050 0.18590 0.23562 1.17420 0.81431 0.72359 0.73265 0.91758 0.88863 0.92143 0.23033 0.18571 0.23593 0.51839 0.24443 0.51839 0.24448 0.51700 0.25067 0.51115 0.25832 0.51379 0.27301 0.51128 0.25812 0.51379 0.27300 0.51112 0.25893 0.51131 0.25755 0.51095 0.26993 0.50778 0.26165 0.51081 0.26778 0.51079 0.26782 0.51096 0.26994 0.50778 0.26163 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 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 H -0.170272 0.440598 0.499692 0.499595 -0.554646 -0.554456 -0.619240 -0.644999 -0.644966 -0.824417 -0.824359 0.237183 0.237135 0.232329 0.230535 0.213196 0.230596 0.213213 0.229950 0.231145 0.219129 0.230567 0.221412 0.221388 0.219098 0.230591 0.00000 8.04714536e-01 -1.00648286e-03 4.73479404e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0454 -0.0026 0.1203 2.0489 -56.7168 -61.5871 -71.9518 0.0106 -0.2328 0.3415 6.7018 1.8315 -8.5333 0.0106 -0.2328 0.3415 15.9536 0.0821 2.2498 1.3221 0.0719 -0.6465 -1.2922 -0.0207 0.2751 0.0339 -1578.5452 -1069.8115 -105.5798 -0.4697 7.7268 0.1144 -16.3327 -4.3944 -16.3741 -454.1813 -318.9105 -195.9686 -4.6987 -3.3018 -0.1883 0 -444.1943816 3.551E-9 9.421E-6 4.9825929,1.361688,-6.3442809,0.0078793,-0.1730623,0.2538833 C01 [X(C10H15N1)] 0.8047145 -0.0010065 0.0473479 @ 0.000005571 -0.000004546 0.000046660 -0.000006967 -0.000000368 -0.000010834 0.000008067 -0.000001908 0.000003125 0.000004797 0.000000562 0.000000329 -0.000005105 -0.000007176 -0.000014064 -0.000000323 0.000012178 -0.000016403 -0.000004576 0.000001058 0.000034720 -0.000006405 0.000001247 -0.000014954 -0.000010358 0.000000814 -0.000019564 0.000009736 -0.000001273 -0.000001545 0.000007673 0.000000636 -0.000001190 0.000002303 0.000003669 -0.000003205 0.000008138 -0.000006511 0.000000317 0.000001005 0.000000149 -0.000001071 -0.000001691 0.000003353 -0.000005195 0.000002224 0.000001623 0.000010342 0.000001712 -0.000000177 -0.000006185 0.000002468 -0.000002040 0.000002780 0.000003883 -0.000004552 -0.000003393 -0.000007157 0.000002304 -0.000003509 0.000004152 -0.000000041 0.000013808 -0.000015019 0.000008915 0.000001821 0.000002545 -0.000002445 -0.000012089 0.000000906 0.000003371 -0.000010725 0.000003564 -0.000000307 0.000010345 -0.000011141 -0.000008534 -0.000000320 134.1137 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078625 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11565.inp" -scrdir="/scratch/" chk=000078625-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 000078625 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 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 1 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 1.0078250 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 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 (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| 0.000047 0.000013 0.119443 0.033972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.886874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.0413249353 140 324 140 41 41 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 26 26 26 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 0 134.1137 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.403385 0.000000 3.759274 2.476117 0.000000 3.759166 2.476113 2.460824 0.000000 2.465642 1.429747 2.833371 1.412659 0.000000 2.465771 1.429735 1.412698 2.833391 2.451368 0.000000 4.255020 2.851642 1.417016 1.417030 2.444938 2.444963 0.000000 1.465994 2.486067 4.961966 4.286832 2.874352 3.805503 5.148269 0.000000 1.465968 2.486160 4.287274 4.962117 3.805551 2.874732 5.148607 2.537020 0.000000 5.006790 3.865671 1.521289 3.855478 4.354502 2.541593 2.550806 6.325919 5.203943 0.000000 5.006678 3.865689 3.855394 1.521271 2.541620 4.354489 2.550722 5.203581 6.325965 5.099955 0.000000 2.715276 2.194966 3.927914 2.162113 1.094703 3.451201 3.429102 2.519229 4.175404 5.449049 2.721312 0.000000 2.715599 2.195019 2.162090 3.927919 3.451231 1.094700 3.429073 4.175575 2.519879 2.721165 5.449031 4.370019 0.000000 5.352113 3.948744 2.180378 2.180314 3.438467 3.438544 1.097119 6.217352 6.217772 2.755684 2.755441 4.331377 4.331401 0.000000 2.144983 2.824779 5.185363 4.206063 2.870580 4.171522 5.191980 1.110231 3.277618 6.600298 4.950419 2.325701 4.662303 6.210984 0.000000 2.107090 3.392785 5.840136 5.372204 3.960268 4.572730 6.165386 1.101841 2.573135 7.113847 6.303532 3.607635 4.725730 7.248388 1.787649 0.000000 2.143796 2.825864 5.195411 4.203122 2.863945 4.182381 5.198519 1.109994 3.288970 6.606636 4.931342 2.310120 4.680048 6.220414 1.792407 1.787088 0.000000 2.107069 3.392775 5.372486 5.840099 4.572637 3.960517 6.165553 2.573440 1.101848 6.303693 7.113630 4.725432 3.608228 7.248643 3.350580 2.131649 3.347876 0.000000 2.146183 2.834095 4.220225 5.198422 4.181912 2.882737 5.206597 3.271599 1.110435 4.963785 6.613354 4.670743 2.334611 6.226334 3.740749 3.333524 4.165440 1.787919 0.000000 2.142542 2.816829 4.190158 5.182987 4.172311 2.852704 5.184940 3.294742 1.109781 4.919006 6.594018 4.671495 2.302564 6.206340 4.170943 3.364002 3.785780 1.786816 1.792410 0.000000 5.054769 4.121224 2.184748 4.609905 4.875698 2.712511 3.421000 6.456507 4.971665 1.104858 5.947421 5.953356 2.485466 3.741263 6.745335 7.123955 6.892167 6.042830 4.538716 4.694778 0.000000 5.432733 4.350480 2.180131 4.358104 4.853020 3.060513 3.093733 6.754410 5.559708 1.107796 5.543985 5.926789 3.137503 3.212443 7.168411 7.511855 6.910896 6.634762 5.465248 5.067095 1.781912 0.000000 5.859605 4.628690 2.181669 4.103999 4.872922 3.421822 2.705036 7.104992 6.167879 1.104462 5.124647 5.944324 3.724907 2.493191 7.252033 7.953596 7.374405 7.268323 5.867325 5.969226 1.787609 1.781346 0.000000 5.859217 4.628554 4.104362 2.181631 3.421518 4.873069 2.705469 6.165723 7.106000 5.125215 1.104506 3.724743 5.944285 2.493801 5.850979 7.265284 5.980630 7.955289 7.266856 7.362057 6.006708 5.620883 4.910834 0.000000 5.054407 4.121242 4.610485 2.184806 2.712238 4.876079 3.421555 4.968964 6.457759 5.948148 1.104838 2.485206 5.953586 3.741841 4.524904 6.038913 4.702338 7.126109 6.758642 6.881741 6.697207 6.474999 6.007372 1.787675 0.000000 5.433301 4.350758 4.356744 2.180058 3.061326 4.852414 3.092315 5.563781 6.752294 5.542452 1.107797 3.138604 5.926515 3.210285 5.457205 6.641593 5.083876 7.507317 7.179062 6.896138 6.473273 5.784376 5.618197 1.781304 1.781950 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:10,11,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:s1;;;s2s4;s2s3;s3s4;s1;s1;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4385412 0.8466471 0.5403201 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= 4656 NPrTT= 23281 LenC2= 4454 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.956571109831 -444.038588010154 -0.082016900323 -444.178507215897 -0.139919205743 -444.179514984336 -0.001007768439 -444.194257992234 -0.014743007898 -444.194423815955 -0.000165823721 -444.194438753265 -0.000014937311 -444.194442623508 -0.000003870243 -444.194380880228 0.000061743280 -444.194381227060 -0.000000346831 -444.194381218891 0.000000008168 -444.194381253577 -0.000000034686 -444.194381254337 -0.000000000759 -444.194381254426 -0.000000000089 -444.194381254454 -0.000000000028 -444.194381254453 0.000000000000 -444.194381254 16 4.417905453579e+02 -2.221001578826e+03 7.399753272787e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 3.01D+02 1.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 8.17D+01 1.91D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 3.63D-01 7.86D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 1.08D-04 1.34D-03. 39 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 7.73D-09 1.22D-05. 4 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 2.87D-13 7.22D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 3.34D-16 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.481 -0.002 131.626 -0.321 0.046 67.597 279.097 -0.004 233.067 -0.053 0.092 106.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.900S 2017-06-13T08:52:52.000+02:00 -14.01021 -9.92917 -9.92306 -9.92305 -9.89614 -9.89613 -9.87872 -9.87872 -9.87705 -9.87703 -9.87119 -0.85526 -0.75430 -0.69122 -0.67329 -0.65694 -0.61092 -0.59524 -0.58598 -0.50047 -0.49889 -0.45220 -0.42936 -0.41212 -0.40558 -0.38164 -0.36986 -0.36113 -0.35734 -0.35321 -0.35093 -0.34488 -0.33233 -0.32772 -0.31160 -0.29332 -0.29084 -0.27681 -0.22817 -0.19276 -0.14946 -0.01381 -0.00076 0.07777 0.08457 0.10124 0.10304 0.10694 0.11787 0.12185 0.13816 0.14309 0.14576 0.15890 0.16762 0.17313 0.17375 0.17633 0.18034 0.18642 0.19730 0.20430 0.21420 0.22427 0.24378 0.25087 0.26182 0.27047 0.27117 0.28049 0.29767 0.30526 0.32484 0.33049 0.33623 0.34471 0.35307 0.35565 0.37346 0.38110 0.40004 0.40083 0.41336 0.43178 0.44152 0.45026 0.45186 0.45544 0.47719 0.47901 0.49235 0.50384 0.51721 0.58061 0.61444 0.64281 0.66858 0.67862 0.69384 0.70976 0.78111 0.79001 0.79274 0.85021 0.90538 0.90798 0.91380 0.97594 1.00488 1.02094 1.03624 1.04296 1.06111 1.08136 1.09089 1.10861 1.10952 1.11764 1.12741 1.13277 1.15227 1.18425 1.25480 1.25561 1.32392 1.33237 1.34577 1.45755 1.56124 22.32452 22.53328 22.57512 22.57807 22.60722 22.64673 22.65469 22.71220 22.74666 22.82130 31.56457 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 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 H -0.170291 0.440595 0.499652 0.499627 -0.554640 -0.554436 -0.619233 -0.644990 -0.644952 -0.824408 -0.824364 0.237176 0.237125 0.232328 0.230539 0.213194 0.230594 0.213211 0.229946 0.231148 0.219126 0.230568 0.221412 0.221387 0.219099 0.230589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.170291 0.440595 0.499652 0.499627 -0.317464 -0.317311 -0.386905 0.029337 0.029352 -0.153303 -0.153288 0.00000 8.04742981e-01 -1.12468557e-04 4.73617468e-02 1.55481112e+02 -1.94153849e-03 1.31625514e+02 -3.20767095e-01 4.57293666e-02 6.75972276e+01 -16.6346 -3.8085 -0.0003 0.0004 0.0005 4.8023 20.5184 39.5901 69.8091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1949 39.4902 69.6052 79.3809 135.9792 178.7164 186.8924 189.5340 247.9197 257.9072 277.7916 360.0372 374.1771 488.6240 520.7019 523.1176 537.1240 569.5601 588.2533 697.9289 838.0594 838.1186 848.2411 858.4685 955.7795 956.3016 980.1668 1015.0045 1041.1317 1042.9403 1046.4725 1057.5740 1109.8141 1111.7555 1163.0843 1176.7944 1244.5510 1266.9592 1306.1304 1375.7405 1383.9634 1392.8070 1393.9511 1431.9704 1441.8096 1447.7980 1462.6661 1466.9894 1472.8503 1474.0949 1474.8921 1479.6016 1495.7811 1497.6721 1511.7760 1600.6379 1622.5117 2929.0017 2938.3234 2970.5272 2971.1353 2991.3663 2993.8513 3051.3902 3051.6023 3079.8016 3080.1535 3088.2448 3098.5982 3117.5447 3143.7124 3146.7986 1.0124 1.0150 2.5392 2.2283 1.5389 1.2106 2.9825 2.9116 2.2424 2.5020 2.4720 2.9464 3.2458 3.5836 4.2612 2.9790 3.9012 3.4158 3.6922 1.7898 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