Gaussian 09 GINC-KIMIK2028 CBGUSER 000138347 EM64L-G09RevD.01 12-Jul-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 136.1064 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1902.inp" -scrdir="/scratch/" chk=000138347.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 000138347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 2 3 4 6 5 7 8 12 9 13 10 14 11 15 9 16 17 11 18 19 1.3833 1.3835 1.345 1.4451 1.3449 1.4452 1.4666 1.085 1.4666 1.0851 1.3522 1.0858 1.3522 1.0857 1.355 1.0863 1.0863 1.4742 1.089 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 6 5 7 7 8 12 12 9 13 13 10 14 14 11 15 15 9 16 16 8 17 17 11 18 18 10 19 19 110.3829 119.4506 111.9977 126.8942 119.4402 112.0086 126.8894 120.566 121.9541 116.9491 120.581 121.9418 116.9431 122.4818 117.6542 119.8209 122.4802 117.6619 119.8134 124.6902 115.8263 119.3939 124.6774 115.8369 119.3964 129.1235 117.2806 113.5055 129.1356 117.2819 113.4934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 12 12 3 3 13 13 2 2 14 14 3 3 15 15 4 4 16 16 6 6 18 18 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 4 6 5 7 8 12 8 12 10 14 10 14 9 13 9 13 11 15 11 15 9 16 9 16 8 17 8 17 11 18 11 18 10 19 10 19 5 17 5 17 7 19 7 19 -75.5568 90.7701 75.5729 -90.7359 4.5199 175.9066 -159.5745 11.8122 -34.5227 147.874 130.5628 -47.0404 -4.5427 -175.9026 159.5327 -11.8272 34.4908 -147.9443 -130.5743 46.9906 36.502 -146.9739 -135.3025 41.2216 -36.4887 146.9814 135.2896 -41.2402 -3.0342 -179.3221 174.5188 -1.7691 2.9805 179.2951 -174.5337 1.7809 -0.0023 176.4128 -176.4111 0.004 0.0581 -176.3705 176.4605 0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3302 LenP2D= 12248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01182 0.01558 0.01805 0.01813 0.01988 0.02027 0.02050 0.02088 0.02137 0.02236 0.02294 0.02374 0.02430 0.02633 0.03130 0.08905 0.13969 0.15567 0.15683 0.15690 0.15809 0.15843 0.15918 0.15955 0.16191 0.16627 0.20641 0.20684 0.22192 0.22290 0.22796 0.27762 0.30722 0.34784 0.34866 0.34921 0.34977 0.35241 0.35275 0.35310 0.35391 0.35410 0.35853 0.36981 0.41331 0.43191 0.51750 0.52308 0.53328 0.54934 0.60874 RFO step: Lambda=-9.86534099D-06. 1 2 3 0.00137075 0.00000365 0.00000000 0.00000563 0.00000521 0.00000521 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.72198 2.72197 2.67278 2.67367 2.67278 2.67368 2.67668 2.07326 2.67668 2.07326 2.67403 2.07322 2.67404 2.07322 2.70718 2.07477 2.07477 2.70870 2.07494 2.07494 1.82740 1.98871 1.98671 2.30718 1.98871 1.98673 2.30716 2.13032 2.07532 2.07418 2.13032 2.07532 2.07418 2.13086 2.07411 2.07463 2.13085 2.07411 2.07463 2.22780 2.03003 2.00819 2.22780 2.03003 2.00819 2.22803 2.03087 2.00718 2.22803 2.03088 2.00718 -1.55358 1.55575 1.55358 -1.55574 0.42861 -2.80213 -2.67314 0.37930 -0.43039 2.80326 2.67140 -0.37813 -0.42862 2.80212 2.67313 -0.37932 0.43038 -2.80328 -2.67141 0.37812 0.32517 -3.02570 -2.72732 0.20499 -0.32517 3.02569 2.72734 -0.20499 -0.32306 3.02752 2.72645 -0.20616 0.32305 -3.02752 -2.72646 0.20616 0.00000 2.93454 -2.93454 0.00001 0.00002 -2.93501 2.93502 0.00000 -0.00099 -0.00099 0.00039 0.00040 0.00039 0.00040 -0.00005 0.00009 -0.00005 0.00009 0.00078 0.00014 0.00078 0.00014 0.00009 0.00018 0.00018 -0.00011 0.00012 0.00012 0.00041 0.00011 0.00037 -0.00048 0.00011 0.00037 -0.00048 -0.00014 0.00002 0.00012 -0.00014 0.00002 0.00012 -0.00027 0.00016 0.00011 -0.00027 0.00016 0.00011 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 0.00000 -0.00009 0.00000 0.00009 -0.00011 -0.00010 -0.00002 -0.00001 0.00012 0.00004 0.00003 -0.00005 0.00011 0.00010 0.00002 0.00001 -0.00012 -0.00004 -0.00003 0.00005 -0.00010 -0.00003 -0.00011 -0.00004 0.00010 0.00003 0.00011 0.00004 0.00007 0.00001 0.00015 0.00009 -0.00007 -0.00001 -0.00015 -0.00009 0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00160 -0.00160 0.00091 -0.00108 0.00090 -0.00108 -0.00018 -0.00025 -0.00018 -0.00025 0.00078 -0.00001 0.00078 -0.00002 0.00037 -0.00012 -0.00012 -0.00062 -0.00017 -0.00017 0.00205 0.00017 0.00064 -0.00088 0.00017 0.00065 -0.00088 -0.00049 0.00059 -0.00005 -0.00049 0.00059 -0.00005 0.00066 -0.00008 -0.00073 0.00065 -0.00008 -0.00073 0.00049 -0.00015 -0.00029 0.00049 -0.00014 -0.00029 -0.00055 0.00029 0.00036 -0.00055 0.00029 0.00035 0.00043 -0.00204 -0.00044 0.00203 -0.00044 0.00017 0.00258 0.00320 0.00256 0.00472 -0.00046 0.00170 0.00045 -0.00017 -0.00258 -0.00319 -0.00256 -0.00472 0.00047 -0.00169 -0.00066 -0.00034 -0.00131 -0.00099 0.00066 0.00034 0.00131 0.00099 -0.00151 -0.00215 -0.00364 -0.00428 0.00150 0.00215 0.00363 0.00428 -0.00001 0.00033 -0.00033 0.00000 0.00001 -0.00063 0.00064 0.00000 -0.00213 -0.00213 0.00013 0.00102 0.00013 0.00102 0.00009 0.00028 0.00009 0.00028 0.00103 0.00030 0.00103 0.00030 0.00003 0.00049 0.00049 0.00020 0.00035 0.00034 0.00178 0.00015 0.00119 -0.00136 0.00015 0.00118 -0.00135 -0.00057 0.00004 0.00056 -0.00058 0.00004 0.00057 -0.00139 0.00084 0.00086 -0.00138 0.00084 0.00086 0.00033 -0.00037 0.00022 0.00033 -0.00037 0.00022 0.00068 -0.00098 0.00038 0.00068 -0.00098 0.00039 -0.00001 -0.00058 0.00001 0.00058 -0.00039 -0.00002 0.00025 0.00062 0.00024 -0.00382 -0.00042 -0.00448 0.00039 0.00003 -0.00025 -0.00061 -0.00024 0.00383 0.00042 0.00448 -0.00055 0.00051 -0.00089 0.00017 0.00054 -0.00050 0.00087 -0.00017 0.00055 0.00002 0.00461 0.00407 -0.00054 -0.00001 -0.00460 -0.00408 0.00001 0.00098 -0.00098 -0.00001 -0.00001 -0.00039 0.00038 0.00000 -0.00373 -0.00372 0.00103 -0.00006 0.00103 -0.00006 -0.00010 0.00003 -0.00010 0.00003 0.00181 0.00028 0.00181 0.00029 0.00038 0.00037 0.00037 -0.00043 0.00018 0.00018 0.00383 0.00031 0.00182 -0.00225 0.00032 0.00182 -0.00225 -0.00106 0.00062 0.00051 -0.00106 0.00062 0.00051 -0.00074 0.00076 0.00013 -0.00073 0.00076 0.00013 0.00082 -0.00052 -0.00007 0.00081 -0.00051 -0.00007 0.00013 -0.00068 0.00074 0.00013 -0.00069 0.00074 0.00043 -0.00263 -0.00043 0.00263 -0.00083 0.00016 0.00283 0.00381 0.00281 0.00091 -0.00087 -0.00277 0.00084 -0.00014 -0.00282 -0.00380 -0.00280 -0.00090 0.00088 0.00279 -0.00121 0.00017 -0.00220 -0.00082 0.00120 -0.00017 0.00219 0.00082 -0.00095 -0.00214 0.00098 -0.00020 0.00096 0.00213 -0.00098 0.00019 0.00000 0.00131 -0.00131 -0.00001 -0.00001 -0.00103 0.00102 0.00000 2.71826 2.71825 2.67382 2.67361 2.67381 2.67361 2.67658 2.07329 2.67658 2.07329 2.67584 2.07351 2.67585 2.07351 2.70756 2.07514 2.07514 2.70827 2.07511 2.07512 1.83123 1.98902 1.98854 2.30492 1.98903 1.98854 2.30491 2.12926 2.07594 2.07469 2.12926 2.07594 2.07469 2.13012 2.07487 2.07476 2.13011 2.07487 2.07476 2.22862 2.02951 2.00812 2.22861 2.02952 2.00812 2.22816 2.03019 2.00792 2.22816 2.03019 2.00792 -1.55315 1.55311 1.55315 -1.55311 0.42778 -2.80198 -2.67031 0.38311 -0.42758 2.80417 2.67053 -0.38090 -0.42778 2.80198 2.67031 -0.38311 0.42757 -2.80417 -2.67053 0.38091 0.32397 -3.02553 -2.72952 0.20417 -0.32397 3.02553 2.72952 -0.20417 -0.32401 3.02538 2.72743 -0.20636 0.32401 -3.02539 -2.72744 0.20635 0.00000 2.93585 -2.93585 0.00000 0.00001 -2.93603 2.93604 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000988 0.000240 0.004727 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024360e-05 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 2 3 4 6 5 7 8 12 9 13 10 14 11 15 9 16 17 11 18 19 1.4404 1.4404 1.4144 1.4148 1.4144 1.4148 1.4164 1.0971 1.4164 1.0971 1.415 1.0971 1.415 1.0971 1.4326 1.0979 1.0979 1.4334 1.098 1.098 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 6 5 7 7 8 12 12 9 13 13 10 14 14 11 15 15 9 16 16 8 17 17 11 18 18 10 19 19 104.7021 113.9446 113.8303 132.1915 113.9448 113.831 132.1906 122.0586 118.907 118.8416 122.0586 118.907 118.8415 122.089 118.8377 118.8674 122.0887 118.838 118.8675 127.6437 116.3121 115.0607 127.6435 116.3123 115.0608 127.6568 116.3603 115.0032 127.6568 116.3606 115.003 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001 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 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 12 12 3 3 13 13 2 2 14 14 3 3 15 15 4 4 16 16 6 6 18 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 4 6 5 7 8 12 8 12 10 14 10 14 9 13 9 13 11 15 11 15 9 16 9 16 8 17 8 17 11 18 11 18 10 19 10 19 5 17 5 17 7 19 7 -89.0136 89.1378 89.0137 -89.1374 24.5577 -160.5505 -153.1598 21.732 -24.6593 160.6152 153.0602 -21.6653 -24.558 160.5496 153.1592 -21.7332 24.6588 -160.616 -153.0604 21.6649 18.631 -173.3598 -156.264 11.7452 -18.6308 173.3594 156.2648 -11.7449 -18.5099 173.4642 156.2141 -11.8118 18.5092 -173.4641 -156.2145 11.8121 -0.0002 168.1367 -168.1366 0.0003 0.0009 -168.1634 168.1644 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.383318 0.000000 1.383457 2.271700 0.000000 2.356310 1.345006 2.945994 0.000000 2.356221 2.945953 1.344909 3.024100 0.000000 2.345093 1.445107 3.052027 2.496219 3.981385 0.000000 2.345398 3.051891 1.445154 3.981084 2.496122 3.180900 0.000000 2.773269 2.442569 3.007357 1.466588 2.499614 3.797054 4.327375 0.000000 2.773345 3.007451 2.442644 2.499785 1.466561 4.327694 3.797006 1.355000 0.000000 2.787189 2.452661 3.060301 3.595381 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1.415040 5.036377 4.828216 1.433383 0.000000 3.381898 2.168944 4.070710 1.097120 4.202095 2.920870 4.998336 2.170079 3.487420 4.286920 5.082786 0.000000 3.381893 4.070715 2.168947 4.202100 1.097122 4.998341 2.920862 3.487422 2.170080 5.082788 4.286916 5.202416 0.000000 3.380725 2.168596 4.070294 2.919696 4.997594 1.097103 4.201541 4.287303 5.082583 2.169091 3.487236 2.831734 5.922801 0.000000 3.380726 4.070293 2.168597 4.997586 2.919684 4.201536 1.097100 5.082570 4.287290 3.487237 2.169092 5.922785 2.831720 5.201584 0.000000 3.863372 3.433929 4.144997 2.142518 3.473179 4.704265 5.440747 1.097919 2.142465 5.825735 6.109484 2.440580 4.271782 5.015468 6.119188 0.000000 3.863371 4.145001 3.433931 3.473181 2.142520 5.440753 4.704260 2.142466 1.097919 6.109488 5.825734 4.271781 2.440582 6.119205 5.015455 2.362687 0.000000 3.861962 3.434067 4.144804 4.703456 5.439811 2.141893 3.472157 5.826180 6.109624 1.098009 2.142583 5.015701 6.119080 2.440558 4.270862 6.780195 7.179884 0.000000 3.861971 4.144809 3.434072 5.439812 4.703456 3.472152 2.141900 6.109624 5.826181 2.142581 1.098011 6.119076 5.015701 4.270857 2.440567 7.179881 6.780197 2.361568 0.000000 2.1738255 1.1534543 0.8109306 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3302 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.10D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -460.208036314540 -460.261629140778 -0.053592826239 -460.335053992955 -0.073424852177 -460.134510883143 0.200543109812 -460.339602544857 -0.205091661714 -460.362547384921 -0.022944840063 -460.362697943896 -0.000150558975 -460.362719128744 -0.000021184848 -460.362719881261 -0.000000752517 -460.362777505013 -0.000057623753 -460.362777719552 -0.000000214539 -460.362777625880 0.000000093672 -460.362777773419 -0.000000147539 -460.362777778721 -0.000000005301 -460.362777778877 -0.000000000156 -460.362777778917 -0.000000000040 -460.362777778916 0.000000000000 -460.362777779 17 4.588117822964e+02 -2.206273811801e+03 7.198776352005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.97108863e-02 8.98534341e-06 -9.37400809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010777610 -0.000078179 0.049144530 -0.028491822 0.009034192 -0.018115238 -0.028566715 -0.008953381 -0.018032121 0.038324526 -0.000983810 -0.002644643 0.038405931 0.000854077 -0.002765318 0.014644256 0.023050277 0.001170577 0.014657699 -0.022876168 0.001156929 -0.007114428 0.033800510 0.003073777 -0.007138434 -0.033763483 0.003122970 -0.023189306 -0.027877561 0.001091425 -0.023280295 0.027822850 0.001132276 -0.001568634 0.010576674 0.001350625 -0.001562036 -0.010530174 0.001394870 -0.001429615 0.007379760 -0.004218107 -0.001419958 -0.007460228 -0.004222253 0.008681597 0.001923227 -0.004715128 0.008680534 -0.001929670 -0.004713861 -0.005239154 0.003096211 -0.001617704 -0.005171757 -0.003085126 -0.001593606 0.049144530 0.016286905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.396084652911 -460.396334962066 -0.000250309155 -460.396309550076 0.000025411990 -460.396357708909 -0.000048158834 -460.396358074787 -0.000000365878 -460.396372276588 -0.000014201801 -460.396372380173 -0.000000103585 -460.396372292176 0.000000087998 -460.396372439232 -0.000000147057 -460.396372441572 -0.000000002340 -460.396372441679 -0.000000000107 -460.396372441679 0.000000000000 -460.396372441684 -0.000000000005 -460.396372442 13 4.580457427732e+02 -2.186844243060e+03 7.106369328542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.775133 -9.969515 -9.969505 -9.918577 -9.918519 -9.918327 -9.918275 -9.917146 -9.917136 -9.917059 -9.917046 -0.973100 -0.744693 -0.743688 -0.741615 -0.669891 -0.645150 -0.586364 -0.584424 -0.497235 -0.484164 -0.482250 -0.468570 -0.447366 -0.402416 -0.390794 -0.378824 -0.377625 -0.353344 -0.345992 -0.340427 -0.316198 -0.293677 -0.284225 -0.260618 -0.223897 -0.203507 -0.199159 -0.084534 -0.077622 0.002668 0.030196 0.047095 0.079195 0.098272 0.107285 0.123083 0.128449 0.130705 0.149818 0.159272 0.169196 0.198640 0.205521 0.206643 0.223092 0.244308 0.257873 0.261148 0.266853 0.269970 0.298747 0.303740 0.320114 0.329903 0.337201 0.340975 0.367126 0.367987 0.373844 0.379094 0.381958 0.395407 0.397702 0.403501 0.428487 0.432194 0.440531 0.447379 0.460923 0.484802 0.501638 0.532867 0.537861 0.559206 0.591184 0.591592 0.599500 0.617206 0.637624 0.647178 0.648063 0.691178 0.736787 0.868012 0.881340 0.889790 0.895406 0.916483 0.934123 0.940351 0.963026 0.967097 1.007070 1.047284 1.074880 1.105668 1.177575 1.187497 1.220090 1.249715 1.264751 1.431393 1.436163 1.684143 22.250302 22.455322 22.485557 22.530910 22.561198 22.603624 22.651492 22.684060 22.720543 22.735705 41.544738 29.115744 15.954974 15.956261 15.956997 15.957863 15.956852 15.956820 15.954237 15.955525 15.954347 15.956134 2.417937 1.702731 1.665100 1.515543 1.609931 1.662500 1.655147 1.543038 1.561599 1.501274 1.473571 1.075574 1.165233 1.170245 1.404970 1.450880 1.536073 1.326798 1.309943 1.209168 1.411441 1.592968 1.078923 1.281843 2.416893 1.395902 1.211890 1.382937 1.492502 1.679502 1.602245 1.707381 1.943954 1.151991 1.167126 1.252192 1.813904 1.110045 1.295923 1.158084 1.415641 1.755443 1.858365 1.031054 0.870582 1.066572 1.296290 1.162023 1.504064 1.730266 1.501019 1.327631 2.089546 1.707577 1.833756 1.581315 1.453297 1.399684 1.818499 2.065547 1.374377 1.589688 2.062795 1.677861 1.883013 1.819052 2.192703 1.883421 1.915591 1.770431 2.771062 2.426223 1.435785 1.630207 2.828762 3.137344 1.464270 3.193531 1.420819 1.680398 2.187308 1.459880 2.789340 2.909231 2.940717 2.950039 2.629736 2.999693 3.009662 3.058661 2.845660 3.108149 2.884703 2.953948 2.714523 2.515700 2.590506 2.532913 3.173195 2.665917 2.631292 2.823223 2.842907 5.417774 57.410209 57.409858 57.408419 57.402862 57.400570 57.396356 57.396813 57.384612 57.384415 57.384863 105.845207 4.580457427732D+02 PT528S 2017-07-12T15:50:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C H H H H H H H H -0.271509 0.265958 0.265962 -0.341541 -0.341368 -0.313740 -0.313790 -0.204359 -0.204470 -0.196063 -0.195983 0.247987 0.247902 0.241552 0.241609 0.225723 0.225751 0.210229 0.210149 0.00000 -9.91833 -9.91828 -9.91715 -9.91714 -9.91706 -9.91705 -0.97310 -0.74469 -0.74369 -0.74162 -0.66989 -0.64515 -0.58636 -0.58442 -0.49723 -0.48416 -0.48225 -0.46857 -0.44737 -0.40242 -0.39079 -0.37882 -0.37762 -0.35334 -0.34599 -0.34043 -0.31620 -0.29368 -0.28422 -0.26062 -0.22390 -0.20351 -0.19916 -0.08453 -0.07762 0.00267 0.03020 0.04709 0.07920 0.09827 0.10729 0.12308 0.12845 0.13071 0.14982 0.15927 0.16920 0.19864 0.20552 0.20664 0.22309 0.24431 0.25787 0.26115 0.26685 0.26997 0.29875 0.30374 0.32011 0.32990 0.33720 0.34098 0.36713 0.36799 0.37384 0.37909 0.38196 0.39541 0.39770 0.40350 0.42849 0.43219 0.44053 0.44738 0.46092 0.48480 0.50164 0.53287 0.53786 0.55921 0.59118 0.59159 0.59950 0.61721 0.63762 0.64718 0.64806 0.69118 0.73679 0.86801 0.88134 0.88979 0.89541 0.91648 0.93412 0.94035 0.96303 0.96710 1.00707 1.04728 1.07488 1.10567 1.17758 1.18750 1.22009 1.24971 1.26475 1.43139 1.43616 1.68414 22.25030 22.45532 22.48556 22.53091 22.56120 22.60362 22.65149 22.68406 22.72054 22.73570 41.54474 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 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 -18.77513 -9.96952 -9.96950 -9.91858 -9.91852 -9.91833 -9.91828 -9.91715 -9.91714 -9.91706 -9.91705 -0.97310 -0.74469 -0.74369 -0.74162 -0.66989 -0.64515 -0.58636 -0.58442 -0.49723 -0.48416 -0.48225 -0.46857 -0.44737 -0.40242 -0.39079 -0.37882 -0.37762 -0.35334 -0.34599 -0.34043 -0.31620 -0.29368 -0.28422 -0.26062 -0.22390 -0.20351 -0.19916 -0.08453 -0.07762 0.00267 0.03020 0.04709 0.07920 0.09827 0.10729 0.12308 0.12845 0.13071 0.14982 0.15927 0.16920 0.19864 0.20552 0.20664 0.22309 0.24431 0.25787 0.26115 0.26685 0.26997 0.29875 0.30374 0.32011 0.32990 0.33720 0.34098 0.36713 0.36799 0.37384 0.37909 0.38196 0.39541 0.39770 0.40350 0.42849 0.43219 0.44053 0.44738 0.46092 0.48480 0.50164 0.53287 0.53786 0.55921 0.59118 0.59159 0.59950 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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 1 O 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 1.13244 0.85924 0.95299 0.94078 1.39544 0.95331 1.06360 0.47572 0.16996 0.35345 1.17455 0.81379 0.78024 0.36161 0.96473 0.72743 0.80955 -0.02921 0.00089 0.09525 1.17455 0.81379 0.78024 0.36161 0.96473 0.72744 0.80955 -0.02921 0.00093 0.09521 1.17438 0.81410 0.75336 0.53464 0.89814 0.92234 0.79568 0.02460 0.17129 0.25139 1.17438 0.81410 0.75336 0.53464 0.89813 0.92233 0.79569 0.02461 0.17129 0.25138 1.17438 0.81410 0.75343 0.53396 0.89793 0.92255 0.79605 0.02530 0.17109 0.25041 1.17438 0.81410 0.75343 0.53396 0.89794 0.92253 0.79606 0.02530 0.17110 0.25040 1.17444 0.81418 0.75571 0.52597 0.92413 0.90373 0.76020 0.08561 -0.00610 0.24843 1.17444 0.81418 0.75571 0.52597 0.92414 0.90372 0.76020 0.08565 -0.00613 0.24843 1.17444 0.81418 0.75570 0.52586 0.92389 0.90362 0.76082 0.08557 -0.00594 0.24825 1.17444 0.81418 0.75570 0.52586 0.92388 0.90362 0.76082 0.08554 -0.00591 0.24824 0.51164 0.24545 0.51164 0.24545 0.51168 0.24555 0.51168 0.24554 0.51591 0.27739 0.51591 0.27738 0.51588 0.27740 0.51588 0.27741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C H H H H H H H H -0.296936 0.301156 0.301150 -0.339916 -0.339913 -0.339196 -0.339194 -0.186302 -0.186304 -0.186381 -0.186383 0.242910 0.242909 0.242773 0.242775 0.206708 0.206710 0.206718 0.206717 0.00000 5.68623581e-03 6.66172179e-05 -1.05564897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0145 0.0002 -2.6832 2.6832 -53.9470 -53.8226 -71.1213 -0.0001 0.1303 0.0011 5.6833 5.8077 -11.4910 -0.0001 0.1303 0.0011 2.7524 0.0044 6.3998 0.9532 0.0015 -8.6070 1.0308 -0.0003 -9.2313 -0.0001 -1060.9849 -580.3877 -137.0439 -0.0257 -1.0373 -0.0293 -0.0102 -2.9856 -0.0163 -278.9368 -247.8520 -134.9415 -0.0017 -0.5396 -0.0124 0 -460.3963724 3.36E-9 5.321E-4 4.2254133,4.317863,-8.5432763,-0.000051,0.0968428,0.0007849 C01 [X(C10H8O1)] 0.0056862 0.0000666 -1.055649 @ 0.000291618 0.000002347 -0.001695486 -0.000221639 -0.001382696 0.001440720 -0.000221930 0.001378585 0.001437733 0.000362139 0.000263299 -0.000240540 0.000363224 -0.000265099 -0.000240980 0.000430870 0.000868914 -0.000529910 0.000430383 -0.000863681 -0.000528505 -0.000238424 -0.000054179 0.000056912 -0.000238294 0.000054671 0.000057830 -0.000472892 -0.000820585 0.000133715 -0.000473152 0.000818989 0.000134467 -0.000021930 0.000104663 0.000000943 -0.000022199 -0.000103279 0.000001080 -0.000068823 0.000168959 0.000074747 -0.000068890 -0.000170984 0.000074224 0.000148344 0.000107527 -0.000039278 0.000148038 -0.000107406 -0.000039460 -0.000063913 0.000134249 -0.000049213 -0.000062531 -0.000134294 -0.000049000 136.1064 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138347 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H8O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16347.inp" -scrdir="/scratch/" chk=000138347-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001695 0.000532 0.005719 0.002726 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.486811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.7651842430 126 296 126 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.440411 0.000000 1.440401 2.280935 0.000000 2.393516 1.414376 3.035537 0.000000 2.393510 3.035539 1.414376 3.162752 0.000000 2.392355 1.414847 3.035609 2.586542 4.085578 0.000000 2.392359 3.035615 1.414848 4.085579 2.586535 3.162363 0.000000 2.804683 2.476588 3.066120 1.416440 2.556791 3.807580 4.362105 0.000000 2.804682 3.066123 2.476587 2.556793 1.416439 4.362109 3.807575 1.432577 0.000000 2.802971 2.476138 3.066056 3.806276 4.361325 1.415037 2.556408 4.828218 5.036379 0.000000 2.802975 3.066060 2.476137 4.361326 3.806272 2.556404 1.415040 5.036377 4.828215 1.433383 0.000000 3.381899 2.168944 4.070709 1.097120 4.202096 2.920870 4.998336 2.170079 3.487420 4.286920 5.082785 0.000000 3.381893 4.070715 2.168947 4.202100 1.097122 4.998341 2.920862 3.487422 2.170080 5.082789 4.286916 5.202416 0.000000 3.380725 2.168596 4.070293 2.919696 4.997594 1.097103 4.201541 4.287303 5.082583 2.169091 3.487235 2.831734 5.922801 0.000000 3.380726 4.070293 2.168598 4.997587 2.919685 4.201537 1.097100 5.082571 4.287291 3.487238 2.169092 5.922786 2.831720 5.201584 0.000000 3.863373 3.433929 4.144997 2.142518 3.473179 4.704265 5.440747 1.097918 2.142465 5.825735 6.109484 2.440580 4.271782 5.015467 6.119189 0.000000 3.863371 4.145000 3.433931 3.473181 2.142520 5.440753 4.704260 2.142465 1.097919 6.109488 5.825734 4.271781 2.440582 6.119204 5.015455 2.362687 0.000000 3.861963 3.434067 4.144804 4.703456 5.439812 2.141893 3.472158 5.826180 6.109624 1.098009 2.142583 5.015701 6.119081 2.440558 4.270863 6.780196 7.179884 0.000000 3.861970 4.144808 3.434071 5.439813 4.703456 3.472152 2.141900 6.109624 5.826180 2.142582 1.098011 6.119076 5.015701 4.270857 2.440567 7.179881 6.780197 2.361569 0.000000 C10H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19OC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5s8;s6;s7s10;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.1738253 1.1534543 0.8109305 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= 3403 NPrTT= 17646 LenC2= 3302 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.10D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -460.251739180927 -460.296324507440 -0.044585326512 -460.377645464693 -0.081320957253 -460.389905343587 -0.012259878894 -460.395985612316 -0.006080268730 -460.396348873127 -0.000363260810 -460.396357040612 -0.000008167485 -460.396358273983 -0.000001233372 -460.396372249644 -0.000013975661 -460.396372392517 -0.000000142872 -460.396372317523 0.000000074993 -460.396372411969 -0.000000094446 -460.396372412729 -0.000000000760 -460.396372413015 -0.000000000286 -460.396372413022 -0.000000000007 -460.396372413019 0.000000000003 -460.396372413 16 4.580457419257e+02 -2.186844229420e+03 7.106369308387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33074773. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 7.67D+02 1.99D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 1.04D+02 1.78D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 9.83D-01 1.71D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 3.57D-04 3.03D-03. 43 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 8.35D-08 4.85D-05. 9 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 7.09D-12 3.83D-07. 3 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 1.22D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.317 0.000 127.511 0.009 0.000 49.366 448.428 0.000 318.348 0.099 0.000 81.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546S 2017-07-12T15:53:02.000+02:00 -18.77513 -9.96952 -9.96950 -9.91858 -9.91852 -9.91833 -9.91828 -9.91715 -9.91714 -9.91706 -9.91705 -0.97310 -0.74469 -0.74369 -0.74162 -0.66989 -0.64515 -0.58636 -0.58442 -0.49723 -0.48416 -0.48225 -0.46857 -0.44737 -0.40242 -0.39079 -0.37882 -0.37763 -0.35334 -0.34599 -0.34043 -0.31620 -0.29368 -0.28422 -0.26062 -0.22390 -0.20351 -0.19916 -0.08453 -0.07762 0.00267 0.03020 0.04709 0.07920 0.09827 0.10729 0.12308 0.12845 0.13070 0.14982 0.15927 0.16920 0.19864 0.20552 0.20664 0.22309 0.24431 0.25787 0.26115 0.26685 0.26997 0.29875 0.30374 0.32011 0.32990 0.33720 0.34098 0.36713 0.36799 0.37384 0.37909 0.38196 0.39541 0.39770 0.40350 0.42849 0.43219 0.44053 0.44738 0.46092 0.48480 0.50164 0.53287 0.53786 0.55921 0.59118 0.59159 0.59950 0.61721 0.63762 0.64718 0.64806 0.69118 0.73679 0.86801 0.88134 0.88979 0.89541 0.91648 0.93412 0.94035 0.96303 0.96710 1.00707 1.04728 1.07488 1.10567 1.17758 1.18750 1.22009 1.24971 1.26475 1.43139 1.43616 1.68414 22.25030 22.45532 22.48556 22.53091 22.56120 22.60362 22.65149 22.68406 22.72054 22.73570 41.54474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C H H H H H H H H -0.296936 0.301156 0.301151 -0.339914 -0.339911 -0.339198 -0.339198 -0.186302 -0.186303 -0.186382 -0.186383 0.242909 0.242908 0.242774 0.242776 0.206709 0.206709 0.206718 0.206717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.296936 0.301156 0.301151 -0.097005 -0.097003 -0.096424 -0.096422 0.020407 0.020406 0.020336 0.020334 0.00000 -6.50517016e-04 -4.13487899e-06 -1.05566435e+00 1.74316999e+02 -2.14143625e-05 1.27511130e+02 8.68972821e-03 -3.36686116e-05 4.93658575e+01 -21.1416 -9.6954 -4.6515 -0.0002 0.0003 0.0009 131.9539 174.4859 301.1292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 131.9529 174.4851 301.1292 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