Gaussian 09 GINC-KIMIK2072 CBGUSER 000210704 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 104.063 0 1 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30672.inp" -scrdir="/scratch/" chk=000210704.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 21 7 22 4 5 9 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.4355 0.9765 1.4336 0.9752 1.5362 1.5371 1.1153 1.5344 1.1066 1.1065 1.5312 1.1086 1.105 1.5256 1.1077 1.1106 1.1096 1.103 1.0958 1.0964 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 2 2 2 5 5 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 111.3237 110.8295 110.6111 109.9146 101.3946 111.4441 111.6839 111.3715 111.0999 110.2833 110.0044 109.7989 109.9896 105.5186 110.882 110.7599 110.1199 108.7898 110.7459 105.4038 111.8718 109.9148 109.2671 109.8861 110.16 105.5462 110.4695 102.9435 109.4103 111.6527 112.3888 109.5548 111.7759 111.0361 111.7518 107.3461 107.4404 107.248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 5 9 5 16 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 -58.8393 64.6437 -177.426 -63.6847 176.9809 60.5503 -60.1376 61.8457 177.8286 177.2671 -60.7496 55.2333 51.9915 173.9748 -70.0424 54.2874 -66.5958 177.2115 177.2818 56.3986 -59.7941 -57.2689 -178.1522 65.6552 174.972 -62.6652 52.7144 52.7073 175.0701 -69.5503 -62.9855 59.3773 174.7569 -167.5609 -53.6431 69.9312 -45.52 68.3979 -168.0279 69.8777 -176.2044 -52.6302 59.5852 179.4275 -60.8709 -62.794 57.0483 176.7499 -178.6691 -58.8268 60.8748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2798 LenP2D= 9919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00290 0.00294 0.00314 0.00426 0.01144 0.01232 0.03412 0.03458 0.03517 0.04044 0.04435 0.04771 0.04807 0.04831 0.04914 0.05510 0.05546 0.06053 0.07662 0.08367 0.08409 0.08426 0.11962 0.12114 0.12235 0.12349 0.13803 0.15205 0.15999 0.16006 0.16021 0.16723 0.17293 0.19407 0.21906 0.21943 0.22039 0.23194 0.27681 0.28886 0.29127 0.29881 0.30092 0.32082 0.32550 0.32725 0.32822 0.32859 0.32932 0.32967 0.33114 0.33336 0.34076 0.34145 0.34201 0.35651 0.42172 0.51508 0.52276 RFO step: Lambda=-5.27334290D-07. 1 2 3 0.00087231 0.00000129 0.00000000 0.00000102 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.80424 1.87627 2.78422 1.87258 2.91794 2.91982 2.09273 2.91888 2.10154 2.09679 2.90978 2.09658 2.09862 2.91688 2.09575 2.09097 2.08017 2.10137 2.09151 2.08870 2.09124 1.88445 1.89808 1.93967 1.92939 1.78881 1.96979 1.91024 1.91741 1.97732 1.90076 1.90017 1.91563 1.91124 1.85463 1.96791 1.91519 1.90020 1.89850 1.91485 1.86436 1.96732 1.90257 1.89978 1.91263 1.92351 1.85449 1.95951 1.82931 1.93520 1.92458 1.92427 1.88765 1.94210 1.94259 1.93827 1.88071 1.87755 1.87971 -1.07433 1.12714 -3.11331 -1.08868 3.10524 1.07237 -1.06315 1.07388 3.08905 3.04113 -1.10503 0.91014 0.90007 3.03710 -1.23092 1.03154 -1.08756 -3.12233 -3.06715 1.09693 -0.93784 -0.93010 -3.04920 1.19921 3.07151 -1.08390 0.93187 0.94277 3.07053 -1.19688 -1.08687 1.04090 3.05667 -3.04990 -1.01710 1.06615 -0.92136 1.11145 -3.08849 1.11225 -3.13813 -1.05489 1.03527 3.13325 -1.05580 -1.08681 1.01117 3.10530 -3.12163 -1.02365 1.07048 0.00006 -0.00018 0.00005 -0.00012 -0.00010 0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00006 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00024 -0.00004 0.00000 0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00010 -0.00003 0.00003 -0.00001 -0.00009 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00001 0.00000 -0.00010 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00007 0.00002 -0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00042 -0.00001 0.00010 -0.00004 -0.00005 -0.00009 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00005 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00015 -0.00010 0.00029 0.00000 -0.00006 0.00004 0.00003 0.00004 0.00003 -0.00008 -0.00007 -0.00001 -0.00004 0.00015 0.00020 -0.00016 -0.00014 0.00003 0.00003 -0.00003 -0.00002 0.00002 -0.00004 0.00005 -0.00027 0.00001 0.00015 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00046 -0.00022 -0.00040 0.00050 0.00046 0.00063 -0.00020 -0.00011 -0.00015 -0.00020 -0.00011 -0.00015 -0.00033 -0.00024 -0.00028 0.00043 0.00021 0.00032 0.00049 0.00028 0.00039 0.00065 0.00044 0.00055 0.00026 0.00027 0.00023 0.00017 0.00018 0.00014 0.00027 0.00029 0.00024 -0.00109 -0.00130 -0.00119 -0.00101 -0.00122 -0.00111 -0.00116 -0.00137 -0.00126 0.00014 0.00015 0.00014 0.00009 0.00010 0.00009 0.00014 0.00015 0.00013 0.00010 -0.00033 0.00004 -0.00020 -0.00044 -0.00008 -0.00003 0.00003 -0.00006 0.00013 -0.00011 0.00008 0.00019 -0.00021 0.00003 0.00010 0.00005 -0.00005 0.00004 0.00009 0.00005 0.00001 0.00129 -0.00031 -0.00009 -0.00026 0.00027 0.00014 0.00020 -0.00004 0.00015 0.00026 -0.00014 -0.00006 -0.00018 0.00052 0.00015 0.00032 0.00015 -0.00060 -0.00059 0.00012 -0.00010 0.00004 0.00011 0.00006 -0.00025 0.00024 0.00081 -0.00007 0.00029 -0.00097 -0.00023 0.00010 0.00002 0.00016 -0.00016 0.00003 -0.00018 -0.00145 -0.00140 -0.00134 0.00364 0.00265 0.00250 0.00095 0.00085 0.00086 0.00111 0.00100 0.00102 0.00055 0.00045 0.00046 -0.00093 -0.00158 -0.00113 -0.00121 -0.00186 -0.00141 -0.00069 -0.00134 -0.00089 0.00039 0.00054 0.00020 0.00033 0.00048 0.00015 0.00066 0.00081 0.00047 -0.00107 0.00028 -0.00043 -0.00043 0.00091 0.00020 -0.00139 -0.00005 -0.00076 0.00042 0.00030 0.00020 0.00039 0.00027 0.00018 0.00060 0.00048 0.00038 0.00051 -0.00034 0.00014 -0.00024 -0.00050 -0.00017 -0.00003 0.00007 -0.00009 0.00014 -0.00008 0.00002 0.00020 -0.00016 0.00002 0.00007 0.00002 -0.00008 0.00001 0.00007 0.00002 0.00002 0.00126 -0.00034 -0.00023 -0.00036 0.00056 0.00015 0.00015 0.00000 0.00018 0.00030 -0.00011 -0.00014 -0.00024 0.00050 0.00011 0.00047 0.00035 -0.00076 -0.00073 0.00016 -0.00007 0.00001 0.00008 0.00008 -0.00029 0.00029 0.00054 -0.00006 0.00044 -0.00090 -0.00025 0.00011 0.00004 0.00016 -0.00017 0.00003 -0.00020 -0.00192 -0.00162 -0.00174 0.00414 0.00311 0.00313 0.00076 0.00074 0.00071 0.00091 0.00089 0.00086 0.00022 0.00021 0.00018 -0.00050 -0.00137 -0.00081 -0.00072 -0.00158 -0.00102 -0.00003 -0.00090 -0.00034 0.00065 0.00081 0.00043 0.00050 0.00066 0.00028 0.00093 0.00109 0.00072 -0.00216 -0.00102 -0.00163 -0.00145 -0.00031 -0.00091 -0.00256 -0.00142 -0.00202 0.00056 0.00045 0.00034 0.00048 0.00037 0.00026 0.00074 0.00063 0.00052 2.80475 1.87593 2.78437 1.87235 2.91744 2.91965 2.09270 2.91895 2.10144 2.09693 2.90970 2.09661 2.09881 2.91672 2.09577 2.09104 2.08018 2.10129 2.09152 2.08876 2.09126 1.88447 1.89934 1.93933 1.92916 1.78846 1.97035 1.91038 1.91755 1.97732 1.90093 1.90047 1.91552 1.91111 1.85439 1.96842 1.91530 1.90067 1.89885 1.91408 1.86362 1.96747 1.90251 1.89979 1.91271 1.92359 1.85420 1.95980 1.82985 1.93514 1.92502 1.92337 1.88740 1.94220 1.94264 1.93844 1.88054 1.87758 1.87951 -1.07624 1.12552 -3.11505 -1.08454 3.10835 1.07550 -1.06239 1.07462 3.08977 3.04203 -1.10414 0.91100 0.90029 3.03731 -1.23074 1.03103 -1.08893 -3.12314 -3.06787 1.09536 -0.93886 -0.93013 -3.05010 1.19887 3.07216 -1.08310 0.93230 0.94327 3.07120 -1.19660 -1.08594 1.04199 3.05738 -3.05207 -1.01812 1.06452 -0.92280 1.11115 -3.08940 1.10969 -3.13955 -1.05691 1.03583 3.13370 -1.05547 -1.08633 1.01155 3.10556 -3.12089 -1.02302 1.07100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000044 0.003084 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.921515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 21 7 22 4 5 9 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.4839 0.9929 1.4733 0.9909 1.5441 1.5451 1.1074 1.5446 1.1121 1.1096 1.5398 1.1095 1.1105 1.5435 1.109 1.1065 1.1008 1.112 1.1068 1.1053 1.1066 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 7 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 2 2 2 5 5 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 107.971 108.7521 111.1348 110.5459 102.4915 112.8608 109.4486 109.8593 113.292 108.9053 108.8719 109.7576 109.5061 106.2625 112.7532 109.7325 108.8737 108.7761 109.7127 106.8198 112.719 109.0094 108.8494 109.5855 110.2089 106.2543 112.2716 104.8117 110.8788 110.2705 110.2527 108.1545 111.2739 111.3024 111.055 107.7567 107.5758 107.6992 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 22 22 22 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 5 9 5 16 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 -61.5544 64.5803 -178.3795 -62.3768 177.9173 61.4425 -60.9139 61.529 176.9897 174.2437 -63.3134 52.1473 51.5701 174.013 -70.5264 59.1027 -62.3129 -178.8966 -175.7347 62.8497 -53.7341 -53.2908 -174.7064 68.7099 175.9848 -62.1031 53.3921 54.0166 175.9287 -68.5761 -62.2731 59.639 175.1342 -174.7466 -58.2754 61.0857 -52.7898 63.6815 -176.9574 63.7271 -179.8016 -60.4406 59.3166 179.5221 -60.4932 -62.2695 57.936 177.9208 -178.8561 -58.6507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107665 0.000000 1.435526 3.780454 0.000000 2.444046 4.961708 1.536228 0.000000 2.434438 2.436181 1.537075 2.539516 0.000000 2.944112 6.275721 2.532119 1.534422 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13228 0.85954 0.94239 0.89729 1.35444 1.09764 1.01504 0.54437 0.37140 0.21542 1.13229 0.85955 0.94400 0.88898 1.14951 1.06441 1.24847 0.39908 0.27057 0.47293 1.17444 0.81412 0.74316 0.53197 0.90064 0.75437 0.89285 0.02250 0.04436 0.17181 1.17430 0.81419 0.72680 0.60847 0.87037 0.89379 0.90258 0.04384 0.17997 0.20488 1.17429 0.81415 0.72774 0.60948 0.87274 0.88939 0.91311 0.07141 0.18078 0.20595 1.17427 0.81428 0.72328 0.59882 0.85345 0.90321 0.90812 0.03499 0.15182 0.17875 1.17439 0.81421 0.74395 0.59666 0.76467 0.90743 0.92184 0.05890 0.15124 0.20274 1.17422 0.81434 0.72609 0.67470 0.89328 0.91160 0.91514 0.16858 0.20827 0.22263 0.51450 0.27339 0.51381 0.29149 0.51340 0.28471 0.51004 0.27325 0.51421 0.28513 0.51470 0.28704 0.51024 0.26787 0.51131 0.24991 0.51958 0.29222 0.51540 0.27432 0.51499 0.26274 0.51528 0.27269 0.49529 0.17931 0.49857 0.17064 -1.4778 2.3655 -0.3852 2.8156 -59.9147 -51.9167 -47.8563 4.2894 -4.8416 -2.6536 -6.6855 1.3125 5.3729 4.2894 -4.8416 -2.6536 -20.8122 4.7316 2.1628 16.3494 12.8162 -20.3285 3.7047 -6.7571 1.3728 -2.7261 -2056.9245 -232.0466 -105.9364 99.1422 -57.7550 26.1052 -10.3291 -0.9271 -4.3594 -306.6736 -336.5915 -51.3506 -11.3142 1.8728 3.2028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321658 0.000000 1.483940 3.876268 0.000000 2.497741 5.076050 1.544109 0.000000 2.489738 2.502264 1.545103 2.573976 0.000000 3.042218 6.417524 2.579971 1.544605 3.956005 0.000000 3.000665 1.473347 2.568777 3.947231 1.539790 5.142745 0.000000 4.434169 7.646898 3.954369 2.570979 5.144757 1.543546 6.482269 0.000000 2.034542 4.173731 1.107425 2.179307 2.185471 2.762268 2.769025 4.234162 0.000000 2.754155 5.235080 2.175719 1.112086 2.839359 2.187206 4.280665 2.775810 3.090286 0.000000 3.444519 5.148244 2.173424 1.109572 2.749758 2.182084 4.176811 2.835788 2.573431 1.777353 0.000000 2.762050 2.694175 2.185363 2.847305 1.109465 4.305194 2.168316 5.315791 3.100446 2.661580 3.112815 0.000000 3.440382 2.793678 2.175033 2.762412 1.110540 4.183481 2.181245 5.210705 2.568111 3.131645 2.472507 1.782487 0.000000 3.443165 6.583354 2.837542 2.175241 4.230937 1.109025 5.248432 2.181772 2.569029 3.096877 2.503282 4.820177 4.342793 0.000000 2.641756 6.591967 2.765897 2.171286 4.242042 1.106491 5.256193 2.187885 2.988945 2.565285 3.088297 4.514731 4.721471 1.772346 0.000000 2.652278 2.052239 2.809490 4.269814 2.181082 5.316708 1.100778 6.710347 3.076316 4.501140 4.746270 2.529493 3.096576 5.498392 5.198269 0.000000 3.392919 2.138947 2.836055 4.244225 2.189274 5.258403 1.111999 6.663619 2.581498 4.819584 4.375685 3.096304 2.528253 5.126941 5.422900 1.791939 0.000000 5.076888 7.762785 4.298497 2.837955 5.295250 2.201629 6.694456 1.106777 4.520975 3.114097 2.653365 5.508819 5.125686 2.553521 3.114467 7.089017 6.826705 0.000000 5.088904 8.574213 4.773396 3.533344 6.083916 2.200863 7.335240 1.105290 4.902278 3.802446 3.840012 6.312879 6.189883 2.525382 2.538201 7.497141 7.433941 1.786835 0.000000 4.573437 7.783177 4.259522 2.843736 5.316235 2.198758 6.711633 1.106639 4.779570 2.594156 3.225032 5.255429 5.465330 3.108775 2.552239 6.867094 7.062762 1.785863 1.786069 0.000000 0.992878 4.455232 2.024120 2.679364 2.693129 3.355442 3.344690 4.532176 2.867500 2.513467 3.664807 2.546595 3.682672 4.007169 2.915075 2.927148 3.987773 5.210964 5.251577 4.427810 0.000000 4.883907 0.990927 4.154820 5.193587 2.704424 6.583500 2.022715 7.729923 4.383379 5.408770 5.051053 2.986111 2.581054 6.687493 6.913575 2.882258 2.411664 7.704042 8.688127 7.916134 5.060255 0.000000 5.5014064 0.6949507 0.6471911 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2786 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.70D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.716913480898 -386.777723787913 -0.060810307015 -386.952137289024 -0.174413501111 -386.959614512350 -0.007477223326 -386.961996558888 -0.002382046539 -386.962007448918 -0.000010890030 -386.962010173220 -0.000002724302 -386.961978723665 0.000031449555 -386.961978748976 -0.000000025311 -386.961978811530 -0.000000062554 -386.961978820749 -0.000000009219 -386.961978821532 -0.000000000783 -386.961978821550 -0.000000000018 -386.961978821553 -0.000000000003 -386.961978822 14 3.853601305596e+02 -1.696770456766e+03 5.280808020997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18342138. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81418733e-01 9.30642999e-01 -1.51556838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000174943 -0.029395043 -0.001000284 0.023983566 0.000553737 0.015581908 0.000186376 0.016805234 -0.003398608 -0.002205551 -0.001169406 -0.008852749 -0.000631584 -0.003510858 -0.005619154 -0.001146549 -0.004213323 0.000512802 -0.001949543 -0.006514221 0.004256368 -0.005885240 -0.001686987 -0.001272574 -0.000755064 0.007511996 0.003376188 0.001967526 -0.001596669 0.003256199 0.000128301 0.001071807 -0.001941496 -0.000720488 -0.003318799 0.001309398 0.000532390 0.001909086 -0.003528845 0.000793949 0.001070162 -0.000873518 0.000568257 0.002498644 -0.000346605 -0.005902592 0.003885522 -0.005794765 -0.005516249 -0.003333778 -0.006013456 -0.000049463 0.006678218 -0.002697259 -0.005620818 -0.002702213 -0.001441289 0.000826691 0.000259911 0.006970943 -0.000125457 0.003554406 0.012568932 0.001696483 0.011642574 -0.005052136 0.029395043 0.006737848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.967877361439 -386.967971585828 -0.000094224389 -386.967964298149 0.000007287680 -386.967976465553 -0.000012167404 -386.967974457729 0.000002007824 -386.967974539426 -0.000000081697 -386.967974543494 -0.000000004068 -386.967974558083 -0.000000014589 -386.967974558868 -0.000000000785 -386.967974558896 -0.000000000028 -386.967974558891 0.000000000005 -386.967974559 11 3.850055431150e+02 -1.683894899433e+03 5.218391758462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18340908. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13238 0.85946 0.94792 0.91570 1.35253 1.07427 1.00214 0.54988 0.38050 0.22420 1.13238 0.85947 0.94875 0.90635 1.12494 1.04110 1.26354 0.41308 0.26420 0.48345 1.17449 0.81409 0.74187 0.55320 0.89273 0.73937 0.89513 0.02447 0.03867 0.18187 1.17432 0.81420 0.72625 0.61377 0.86379 0.89031 0.90174 0.03928 0.17081 0.19882 1.17431 0.81417 0.72726 0.61106 0.86570 0.88712 0.91231 0.06333 0.17619 0.20323 1.17429 0.81429 0.72364 0.60566 0.84504 0.90357 0.90669 0.03901 0.15560 0.17333 1.17442 0.81422 0.74231 0.60630 0.75188 0.89441 0.93048 0.05805 0.14998 0.20060 1.17426 0.81437 0.72471 0.68580 0.88503 0.90398 0.91063 0.16781 0.20507 0.22341 0.51707 0.28056 0.51173 0.29897 0.51185 0.29402 0.51009 0.27587 0.51153 0.29748 0.51393 0.29187 0.51162 0.26503 0.51460 0.24471 0.51493 0.30226 0.51103 0.28227 0.51111 0.26891 0.51097 0.27976 0.48998 0.18785 0.49196 0.17908 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 O O C C C C C C H H H H H H H H H H H H H H -0.438985 -0.437265 -0.055886 -0.393289 -0.434665 -0.341119 -0.322663 -0.695062 0.202367 0.189296 0.194123 0.214043 0.190985 0.194202 0.223346 0.240691 0.182809 0.206691 0.219981 0.209272 0.322170 0.328959 0.00000 -7.06257429e-01 9.40901520e-01 -1.27698917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7951 2.3915 -0.3246 3.0079 -61.9445 -52.3336 -47.3295 3.5446 -4.2587 -2.9884 -8.0753 1.5356 6.5397 3.5446 -4.2587 -2.9884 -37.9783 7.7283 3.0811 16.8632 9.1315 -18.0410 4.5085 -6.8137 -0.1235 -4.3082 -2188.8254 -245.6969 -105.2113 77.4407 -44.3619 25.6202 -6.7437 4.3274 -1.7980 -316.8156 -342.7372 -53.1717 -16.7118 -0.0994 2.2889 0 -386.9679746 6.595E-9 8.886E-5 -6.0037737,1.1416716,4.8621021,2.6353569,-3.1662546,-2.2218143 C01 [X(C6H14O2)] -0.7062574 0.9409015 -0.1276989 @ -0.000055713 -0.000007161 0.000205229 -0.000045352 0.000168293 -0.000243132 -0.000086856 0.000193360 -0.000003630 0.000152760 -0.000159960 -0.000006312 -0.000084276 -0.000273246 -0.000116636 -0.000090976 0.000102461 0.000048727 0.000127532 0.000011750 0.000186312 0.000116416 -0.000036026 -0.000017227 0.000003978 -0.000002527 0.000010062 -0.000011849 0.000008463 -0.000029223 -0.000033125 0.000048143 0.000011135 -0.000005205 0.000065447 0.000003553 0.000080438 0.000072779 0.000010651 0.000013317 -0.000019905 -0.000005997 0.000002191 -0.000034778 -0.000022581 -0.000052055 -0.000031130 -0.000046224 -0.000059320 0.000008982 0.000021284 -0.000022245 0.000003197 0.000000095 -0.000037027 0.000001244 0.000005721 -0.000024847 -0.000006998 0.000010418 0.000032234 -0.000054220 -0.000184176 0.000079978 -0.000058167 0.000161950 104.063 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210704 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31077.inp" -scrdir="/scratch/" chk=000210704-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 000210704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000336 0.000093 0.029464 0.008854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.248544e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.0822133133 108 248 108 33 33 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 22 22 22 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 0 104.063 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321657 0.000000 1.483940 3.876268 0.000000 2.497742 5.076051 1.544109 0.000000 2.489738 2.502265 1.545103 2.573977 0.000000 3.042218 6.417524 2.579971 1.544605 3.956005 0.000000 3.000665 1.473348 2.568777 3.947231 1.539790 5.142744 0.000000 4.434169 7.646898 3.954368 2.570978 5.144757 1.543546 6.482268 0.000000 2.034541 4.173731 1.107425 2.179308 2.185470 2.762268 2.769025 4.234162 0.000000 2.754155 5.235080 2.175719 1.112086 2.839359 2.187206 4.280666 2.775810 3.090287 0.000000 3.444518 5.148244 2.173423 1.109572 2.749758 2.182084 4.176810 2.835788 2.573432 1.777354 0.000000 2.762049 2.694176 2.185362 2.847305 1.109465 4.305194 2.168317 5.315791 3.100445 2.661580 3.112814 0.000000 3.440382 2.793678 2.175033 2.762413 1.110540 4.183481 2.181245 5.210705 2.568111 3.131645 2.472507 1.782488 0.000000 3.443165 6.583354 2.837542 2.175241 4.230937 1.109025 5.248432 2.181771 2.569029 3.096877 2.503282 4.820177 4.342794 0.000000 2.641756 6.591967 2.765897 2.171286 4.242041 1.106491 5.256193 2.187885 2.988945 2.565285 3.088297 4.514730 4.721471 1.772346 0.000000 2.652277 2.052239 2.809490 4.269814 2.181081 5.316708 1.100778 6.710347 3.076315 4.501140 4.746270 2.529492 3.096576 5.498392 5.198269 0.000000 3.392919 2.138947 2.836056 4.244225 2.189274 5.258403 1.111998 6.663619 2.581498 4.819584 4.375685 3.096304 2.528253 5.126942 5.422901 1.791939 0.000000 5.076887 7.762785 4.298496 2.837954 5.295249 2.201628 6.694455 1.106776 4.520975 3.114097 2.653365 5.508818 5.125686 2.553520 3.114466 7.089016 6.826705 0.000000 5.088904 8.574213 4.773395 3.533344 6.083916 2.200863 7.335240 1.105290 4.902278 3.802446 3.840012 6.312878 6.189883 2.525381 2.538200 7.497140 7.433941 1.786835 0.000000 4.573437 7.783177 4.259522 2.843736 5.316235 2.198758 6.711634 1.106639 4.779570 2.594157 3.225033 5.255429 5.465330 3.108775 2.552239 6.867094 7.062762 1.785863 1.786069 0.000000 0.992878 4.455232 2.024120 2.679365 2.693129 3.355443 3.344690 4.532176 2.867499 2.513468 3.664807 2.546595 3.682672 4.007169 2.915076 2.927147 3.987773 5.210964 5.251577 4.427811 0.000000 4.883906 0.990927 4.154819 5.193587 2.704423 6.583500 2.022715 7.729922 4.383378 5.408770 5.051052 2.986112 2.581053 6.687492 6.913574 2.882258 2.411663 7.704042 8.688127 7.916135 5.060254 0.000000 C6H14O2 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 0 104.063 AuxInfo=1/0/N:8,6,4,5,7,3,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5;s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 5.5014074 0.6949507 0.6471912 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= 2926 NPrTT= 14406 LenC2= 2786 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.70D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.735143502233 -386.789402878001 -0.054259375768 -386.955375420908 -0.165972542907 -386.965212584685 -0.009837163777 -386.968016604011 -0.002804019326 -386.968028113412 -0.000011509401 -386.968031868745 -0.000003755334 -386.967996699688 0.000035169057 -386.967996721553 -0.000000021864 -386.967996774219 -0.000000052666 -386.967996781384 -0.000000007165 -386.967996782767 -0.000000001383 -386.967996782801 -0.000000000035 -386.967996782802 0.000000000000 -386.967996783 14 3.850054250671e+02 -1.683894751887e+03 5.218391167239e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18341092. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18339443. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.59D-15 1.45D-09 XBig12= 5.94D+01 1.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 4.51D+00 3.03D-01. 66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 8.47D-03 1.54D-02. 66 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 1.09D-06 1.28D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 3.34D-11 5.75D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 1.08D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 291 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.473 -1.007 68.027 -0.302 -0.746 63.661 107.149 -2.536 112.693 -2.616 -3.238 107.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.600S 2017-11-20T19:04:04.000+01:00 -18.75739 -18.75412 -9.95274 -9.93724 -9.90017 -9.89776 -9.89020 -9.88270 -0.92455 -0.91848 -0.72535 -0.69375 -0.63676 -0.57624 -0.54135 -0.52429 -0.44938 -0.43239 -0.41707 -0.40861 -0.38117 -0.37487 -0.35813 -0.34586 -0.32926 -0.31203 -0.30508 -0.29494 -0.28418 -0.26961 -0.26695 -0.22216 -0.21073 0.03977 0.04370 0.08528 0.08961 0.10676 0.11268 0.11374 0.13627 0.14682 0.14997 0.15566 0.16682 0.17439 0.17550 0.18179 0.19711 0.21377 0.21853 0.23042 0.24347 0.25419 0.25831 0.27552 0.29066 0.30047 0.31959 0.33651 0.34596 0.34897 0.36152 0.38939 0.40794 0.42301 0.44041 0.47078 0.48895 0.50368 0.52780 0.60008 0.66836 0.68344 0.74611 0.77829 0.79721 0.83235 0.84538 0.88079 0.90572 0.94637 0.97067 0.98928 0.99544 0.99584 1.06068 1.06982 1.08272 1.08910 1.12977 1.15603 1.17716 1.18315 1.19957 1.20894 1.31272 1.45006 1.63736 1.64941 22.44954 22.55751 22.58266 22.63285 22.65350 22.66855 41.48741 41.50091 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 O O C C C C C C H H H H H H H H H H H H H H -0.438982 -0.437268 -0.055710 -0.393477 -0.434858 -0.341070 -0.322566 -0.695033 0.202333 0.189337 0.194140 0.214084 0.191003 0.194203 0.223337 0.240670 0.182799 0.206681 0.219979 0.209263 0.322175 0.328960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.116807 -0.108308 0.146623 -0.010000 -0.029771 0.076470 0.100903 -0.059110 0.00000 -7.03979015e-01 -9.50649477e-01 3.63574612e-02 8.64726431e+01 -1.00733762e+00 6.80273327e+01 -3.01830693e-01 -7.45843113e-01 6.36607801e+01 -6.8201 -0.0002 0.0006 0.0006 9.5115 13.6453 61.2525 72.4581 87.1912 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 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 61.1883 72.3829 87.1890 118.9835 123.8707 222.3611 230.6520 294.8095 304.7911 323.1063 348.5267 384.9194 477.0410 562.7164 738.4185 781.8865 822.9220 886.2465 889.3113 951.4638 999.5189 1023.1632 1041.3614 1055.1263 1077.4626 1088.9801 1125.9319 1134.8362 1210.5124 1236.5137 1257.6786 1278.1078 1290.7620 1319.0743 1327.9838 1346.9369 1357.6979 1365.2583 1378.4654 1389.7950 1447.5080 1458.7781 1475.1985 1477.0831 1482.3958 1486.8912 2946.8048 2952.3313 2962.2586 2971.2416 2978.5932 3000.4866 3010.3920 3031.0958 3040.5228 3069.4184 3072.7395 3101.6728 3530.5770 3555.0444 3.3139 1.7722 2.7470 2.6705 2.5473 2.2114 1.3946 3.7130 1.4038 1.1761 2.0404 2.6815 2.2202 3.3779 1.1449 1.4695 1.6550 1.5391 1.9639 3.6578 1.5743 3.2425 3.2510 1.3951 2.8489 1.3448 2.2845 1.5462 1.4658 1.3389 1.2832 1.1139 1.2606 1.2365 1.2955 1.3857 1.6723 1.1659 1.2865 1.2168 1.0847 1.0810 1.0509 1.0432 1.0817 1.0823 1.0616 1.0709 1.0602 1.0358 1.0636 1.0913 1.0941 1.0949 1.0990 1.1010 1.0989 1.0945 1.0656 1.0662 0.0073 0.0055 0.0123 0.0223 0.0230 0.0644 0.0437 0.1901 0.0768 0.0723 0.1460 0.2341 0.2977 0.6302 0.3678 0.5293 0.6603 0.7123 0.9151 1.9510 0.9267 1.9999 2.0771 0.9151 1.9487 0.9396 1.7064 1.1732 1.2655 1.2061 1.1959 1.0721 1.2374 1.2676 1.3461 1.4812 1.8163 1.2804 1.4403 1.3848 1.3391 1.3553 1.3474 1.3410 1.4006 1.4098 5.4312 5.4994 5.4814 5.3878 5.5598 5.7885 5.8417 5.9270 5.9862 6.1116 6.1133 6.2038 7.8263 7.9391 2.8629 0.8908 4.5427 1.7449 0.6576 5.9400 2.5293 3.5275 37.7317 232.1446 39.4389 14.1975 3.6791 29.5362 4.6107 5.8737 20.3024 14.9748 19.4878 71.7503 7.1241 14.8760 46.8768 31.1874 9.7300 15.0452 10.2737 32.4606 2.3515 24.6536 4.1562 2.7300 1.1911 5.0074 8.7248 0.4963 8.0179 29.4799 17.8655 9.8069 0.6397 5.8844 3.9761 12.0165 4.3019 16.3413 15.8172 50.1097 34.0799 42.1678 38.1543 12.4053 2.0970 45.8665 32.2055 91.9201 51.3515 23.5353 4.1079 6.0438 8 8 6 6 6 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